Re: [QE-users] Lattice parameters at finite temperature

[Kazume NISHIDATE]

Dear Jahid Hasan

I don't use cp.x and the following are just general notes for users.
In the Parrinello-Rahman method, we can define a fictional "temperature" for 
the cell. Refer to equation (3) in the article [1]. The third term on the 
right-hand side corresponds to the kinetic energy of the cell. As a result, we 
can determine the "cell temperature." You can also control it using an 
appropriate temperature control method. The cell temperature is not a true 
measure of temperature, but can be adjusted to reach a stable state gradually.


 [1] M. Parrinello and A. Rahman, Phys. Rev. Lett. 45 (1980) 1196.

> 2024/06/09 6:10、Md. Jahid Hasan Sagor のメール:
> 
> Hi,
> 
> To extract lattice parameters of Si/GaAs at finite temperature, we can apply 
> NPT (vc-cp) using CPMD. My question is, do we have to set the desired finite 
> temperature at both of  and  card? 
> 
> To me, Only  set temperature  under  card should be enough, as I am 
> thinking only ion is the physical quantities. Do you have other opinions for 
> this?
> 
> I tried NPT for Silicon and after 6 steps, I have found that CELL 
> temperature is not converging at the set temperature under  card, but 
>  temperature converged within 3000 steps.
> 
> Please advise me if I am wrong.
> 
> Thank you
> 
> Best
> Md Jahid Hasan
> PhD Student
> Mechanical Engineering
> University of Maine 
> ___
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> ___
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西館数芽
Kazume NISHIDATE Ph.D

Department of Systems Innovation Engineering,
Graduate School of Science and Engineering, Iwate University
4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
Phone:+81-19-621-6391
kazume.nishid...@gmail.com, nisid...@iwate-u.ac.jp
https://sites.google.com/site/nisidatelab/

___
The Quantum ESPRESSO community stands by the Ukrainian
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effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
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[QE-users] Lattice parameters at finite temperature

[Md. Jahid Hasan Sagor]

Hi,

To extract lattice parameters of Si/GaAs at finite temperature, we can
apply NPT (vc-cp) using CPMD. My question is, do we have to set the desired
finite temperature at both of  and  card?

To me, Only  set temperature  under  card should be enough, as I am
thinking only ion is the physical quantities. Do you have other opinions
for this?

I tried NPT for Silicon and after 6 steps, I have found that CELL
temperature is not converging at the set temperature under  card, but
 temperature converged within 3000 steps.

Please advise me if I am wrong.

Thank you

Best
Md Jahid Hasan
PhD Student
Mechanical Engineering
University of Maine
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
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Re: [QE-users] Calculating absorption curve along XX and YY axis for 2D material

[Eesha Sanjay Andharia]

Hi everyone,
  I am still waiting on this one. Is it already posted in the forum before?

Best,
Eesha

From: Eesha Sanjay Andharia 
Sent: Thursday, May 9, 2024 11:50 PM
To: Quantum ESPRESSO users Forum 
Subject: Re: [QE-users] Calculating absorption curve along XX and YY axis for 
2D material

Hi,
 any idea on this one:
I understand that we have to set ipol=4 to calculate absorption. However, I 
have a 2D material and I want absorption in only XX and YY direction 
separately.  Is there a script to extract the oscillator strength in separate 
directions?
Please help.

Thank you!
Eesha



From: users  on behalf of Eesha 
Sanjay Andharia 
Sent: Wednesday, May 8, 2024 10:55 PM
To: users@lists.quantum-espresso.org 
Subject: Re: [QE-users] Calculating absorption curve along XX and YY axis for 
2D material

Hi,
  I am still waiting on some input for this one. Can anyone help, please!

Thank you!
Eesha

From: users  on behalf of Eesha 
Sanjay Andharia 
Sent: Tuesday, May 7, 2024 11:48 PM
To: users@lists.quantum-espresso.org 
Subject: [QE-users] Calculating absorption curve along XX and YY axis for 2D 
material

Hi everyone,
I understand that we have to set ipol=4 to calculate absorption. However, I 
have a 2D material and I want absorption in only XX and YY direction 
separately.  Is there a script to extract the oscillator strength in separate 
directions?
Please help.

Best regards,
Eesha
___
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people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
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Re: [QE-users] Segmentation fault in qe-7.3 with DFT+U

[Kazume NISHIDATE]

Dear Angus,

I have been calculating the system using your input file.
No error, no segmentation fault, so far.

test-7.3]$ grep achiev gaaso.out 
 convergence has been achieved in  10 iterations
 convergence has been achieved in   8 iterations
 convergence has been achieved in   9 iterations

test-7.3]$ grep bfgs gaaso.out 
 number of bfgs steps=   0
 number of bfgs steps=   1
 number of bfgs steps=   2

test-7.3]$ grep '!total energy' gaaso.out 
!total energy  =  -22477.13808906 Ry
!total energy  =  -22551.10067194 Ry
!total energy  =  -22646.03611011 Ry
Dear Angus,

It is now the 3rd step in the vc-relaxation process.
Now I will have to stop the calculation since it consumes 
very large computer resources.

Here I used the cutoff of 'ecutwfc = 40' since the value 100 Ry you
specified is very large for this test calculation.
Also I used the NC pseudopotentials at the pseudo-dojo.

At what computational step did you encounter the segmentation fault?
Was it at the first scf cycle before entering the vc-relaxation?



> 2024/06/05 20:02、Angus Gentles のメール:
> 
> Dear Kazume Nishdate,
> 
> I have already changed this in my compilation, its set to 50 in my version. 
> Thanks for the comment though.
> 
> Kind regards,
> Angus Gentles
> ams-OSRAM
> Intitute of Microelectronics, TU WienFrom: Kazume NISHIDATE 
> 
> Sent: 05 June 2024 12:46 PM
> To: Angus Gentles ; Quantum ESPRESSO users Forum 
> 
> Subject: Re: [QE-users] Segmentation fault in qe-7.3 with DFT+U
>  [You don't often get email from nisid...@iwate-u.ac.jp. Learn why this is 
> important at https://aka.ms/LearnAboutSenderIdentification ]
> 
> Dear Angus Gentles,
> 
> 
> Just a note.
> 
> You should check the source file 'Modules/parameters.f90'.
> It is sates that
> 
> >   INTEGER, PARAMETER :: ntypx = 10
> >   !! max number of different types of atom
> >   INTEGER, PARAMETER :: nsx = ntypx
> 
> so you can handle up to 10 different kinds of atom.
> 
> However, you specify the ntype as
> >  ntyp = 20
> 
> in your input file, and this is two times larger than the default
> value.
> 
> I think, you should try to re-compile QE with increasing the value of
> ntypx in the 'Modules/parameters.f90'. And then, you can calculate
> your system without the limitation of the 'ntype'.
> 
> 
> 
> > 2024/06/05 17:05、Angus Gentles via users 
> > のメール:
> >
> > Dear all,
> >
> > I am getting a segmentation fault error when using DFT+U calculations as 
> > below.
> >
> > [n3511-027:2614825] 127 more processes have sent help message 
> > help-mpi-btl-openib.txt / error in device init
> > [n3511-027:2614825] Set MCA parameter "orte_base_help_aggregate" to 0 to 
> > see all help / error messages
> > [n3511-027:2614833:0:2614833] Caught signal 11 (Segmentation fault: address 
> > not mapped to object at address 0x80a1adb8)
> >  backtrace (tid:2614833) 
> >  0  /lib64/libucs.so.0(ucs_handle_error+0x2dc) [0x14bef008cedc]
> >  1  /lib64/libucs.so.0(+0x2b0bc) [0x14bef008d0bc]
> >  2  /lib64/libucs.so.0(+0x2b28a) [0x14bef008d28a]
> >  3  
> > /home/fs71766/waldhoer02/data/tools/vsc5/base_libs/install/openmpi-4.1.1/lib/libmpi.so.40(MPI_Bcast+0x58)
> >  [0x14bf04d4e598]
> >  4  
> > /gpfs/opt/sw/vsc4/VSC/x86_64/glibc-2.17/skylake/intel/oneapi/mkl/2022.0.1/lib/intel64/libmkl_blacs_openmpi_lp64.so.2(MKLMPI_Bcast+0xdd)
> >  [0x14bf0c5a6dfd]
> >  5  
> > /gpfs/opt/sw/vsc4/VSC/x86_64/glibc-2.17/skylake/intel/oneapi/mkl/2022.0.1/lib/intel64/libmkl_scalapack_lp64.so.2(PB_CpgemmMPI+0x1097)
> >  [0x14bf0c1bbad7]
> >  6  
> > /gpfs/opt/sw/vsc4/VSC/x86_64/glibc-2.17/skylake/intel/oneapi/mkl/2022.0.1/lib/intel64/libmkl_scalapack_lp64.so.2(pdgemm_+0xda7)
> >  [0x14bf0c21ff07]
> >  7  
> > /gpfs/opt/sw/vsc4/VSC/x86_64/glibc-2.17/skylake/intel/oneapi/mkl/2022.0.1/lib/intel64/libmkl_scalapack_lp64.so.2(pdlaed1_+0x7cd)
> >  [0x14bf0bcc6dbd]
> >  8  
> > /gpfs/opt/sw/vsc4/VSC/x86_64/glibc-2.17/skylake/intel/oneapi/mkl/2022.0.1/lib/intel64/libmkl_scalapack_lp64.so.2(pdlaed0_+0x9a1)
> >  [0x14bf0bcc6551]
> >  9  
> > /gpfs/opt/sw/vsc4/VSC/x86_64/glibc-2.17/skylake/intel/oneapi/mkl/2022.0.1/lib/intel64/libmkl_scalapack_lp64.so.2(pdstedc_+0x639)
> >  [0x14bf0bcd0f19]
> > 10  
> > /gpfs/opt/sw/vsc4/VSC/x86_64/glibc-2.17/skylake/intel/oneapi/mkl/2022.0.1/lib/intel64/libmkl_scalapack_lp64.so.2(mkl_pzheevd0_+0xf99)
> >  [0x14bf0bf377c9]
> > 11  
> > /gpfs/opt/sw/vsc4/VSC/x86_64/glibc-2.17/skylake/intel/oneapi/mkl/2022.0.1/lib/intel64/libmkl_scalapack_lp64.so.2(mkl_pzheevdm_+0xb99)
> >  [0x14bf0bf36379]
> > 12  
> > /gpfs/opt/sw/vsc4/VSC/x86_64/glibc-2.17/skylake/intel/oneapi/mkl/2022.0.1/lib/intel64/libmkl_scalapack_lp64.so.2(pzheevd_+0x3ca)
> >  [0x14bf0bf3553a]
> > 13  pw.x() [0xbb9d5a]
> > 14  pw.x() [0xb9bb82]
> > 15  pw.x() [0x71de4b]
> > 16  pw.x() [0x5a03a9]
> > 17  pw.x() [0x5a47c4]
> > 18  pw.x() [0x412a44]
> > 19  pw.x() [0x41caf9]
> > 20  pw.x() [0x4f955b]
> > 21  pw.x() [0x40688c]
> > 22  

[QE-users] Hubbard_l not set in init_hubbard (1) from bands.x

[Lambertson, Evan]

Hi all, I am getting the following error from bands.x in QE 7.3.

 %%
 Error in routine init_hubbard (1):
 DFT+Hubbard calculation but Hubbard_l not set
 %%

 stopping ...

I haven't been able to find this error mentioned else. From what I've gathered, 
Hubbard_l is outmoded in version 7.0+, so I hope this isn't a potential 
compatibility issue. bands.x, pw.x bands and pw.x scf input files provided 
below.

bands.x input:


outdir='./outdir'
prefix='crsbr'
filband='bands.dat'
/

pw.x bands input:


calculation = 'scf'
pseudo_dir = '/home/physics/lamberev/qe-7.3/pseudo'
restart_mode = 'from_scratch'
outdir = './outdir'
prefix = 'crsbr'
/


a=4.76, b=3.507, c=7.947
angle1(1)=0, angle2(1)=0
ecutwfc=70, ecutrho=700
ibrav=8
input_dft='pbesol'
lspinorb=.TRUE., noncolin=.TRUE.
nat=6, ntyp=3
nbnd=62
occupations="smearing", smearing="fd", degauss=2e-03
constrained_magnetization = "atomic"
starting_magnetization(1) =  0.0e+00
starting_magnetization(2) =  0.0e+00
starting_magnetization(3) =  0.0e+00
Hubbard_occ(1,1) = 4.0
/


conv_thr = 1.0e-05
diago_david_ndim = 5
diagonalization  = "ppcg"
electron_maxstep = 150
mixing_beta  = 1.0e-01
mixing_mode  = "TF"
mixing_ndim  = 10
startingpot  = "atomic"
startingwfc  = "atomic+random"
/

k_points automatic
 11  9  4  0 0 0

atomic_species
Cr3+   51.99610  Cr.rel-pbesol-spn-kjpaw_psl.1.0.0.UPF
S2-32.06600  S.rel-pbesol-n-kjpaw_psl.1.0.0.UPF
Br1-   79.90400  Br.rel-pbesol-n-kjpaw_psl.1.0.0.UPF

atomic_positions crystal
Cr3+0.25   0.75   0.8844670304
Cr3+0.75   0.25   0.1139922752
S2- 0.25   0.25   0.0815166656
S2- 0.75   0.75   0.9167019400
Br1-0.25   0.25   0.6645756978
Br1-0.75   0.75   0.3338473908

hubbard (ortho-atomic)
U Cr3+-3d 3.0

pw.x scf input:


calculation = 'scf'
pseudo_dir = '/home/physics/lamberev/qe-7.3/pseudo'
restart_mode = 'from_scratch'
outdir = './outdir'
prefix = 'crsbr'
/


a=4.76, b=3.507, c=7.947
angle1(1)=0, angle2(1)=0
ecutwfc=70, ecutrho=700
ibrav=8
input_dft='pbesol'
lspinorb=.TRUE., noncolin=.TRUE.
nat=6, ntyp=3
nbnd=62
occupations="smearing", smearing="fd", degauss=2e-03
constrained_magnetization = "atomic"
starting_magnetization(1) =  0.0e+00
starting_magnetization(2) =  0.0e+00
starting_magnetization(3) =  0.0e+00
Hubbard_occ(1,1) = 4.0
/


conv_thr = 1.0e-05
diago_david_ndim = 5
diagonalization  = "ppcg"
electron_maxstep = 150
mixing_beta  = 1.0e-01
mixing_mode  = "TF"
mixing_ndim  = 10
startingpot  = "atomic"
startingwfc  = "atomic+random"
/

k_points automatic
 11  9  4  0 0 0

atomic_species
Cr3+   51.99610  Cr.rel-pbesol-spn-kjpaw_psl.1.0.0.UPF
S2-32.06600  S.rel-pbesol-n-kjpaw_psl.1.0.0.UPF
Br1-   79.90400  Br.rel-pbesol-n-kjpaw_psl.1.0.0.UPF

atomic_positions crystal
Cr3+0.25   0.75   0.8844670304
Cr3+0.75   0.25   0.1139922752
S2- 0.25   0.25   0.0815166656
S2- 0.75   0.75   0.9167019400
Br1-0.25   0.25   0.6645756978
Br1-0.75   0.75   0.3338473908

hubbard (ortho-atomic)
U Cr3+-3d 3.0

I appreciate any assistance in advance.

Evan Lambertson
Graduate Student
Oregon State University Physics Department
___
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people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
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Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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Re: [QE-users] Segmentation fault in qe-7.3 with DFT+U

[Kazume NISHIDATE]

Dear Angus Gentles,


Just a note.

You should check the source file 'Modules/parameters.f90'.
It is sates that

>   INTEGER, PARAMETER :: ntypx = 10
>   !! max number of different types of atom
>   INTEGER, PARAMETER :: nsx = ntypx

so you can handle up to 10 different kinds of atom.

However, you specify the ntype as
>  ntyp = 20

in your input file, and this is two times larger than the default
value.

I think, you should try to re-compile QE with increasing the value of
ntypx in the 'Modules/parameters.f90'. And then, you can calculate
your system without the limitation of the 'ntype'.



> 2024/06/05 17:05、Angus Gentles via users 
> のメール:
> 
> Dear all,
> 
> I am getting a segmentation fault error when using DFT+U calculations as 
> below.
> 
> [n3511-027:2614825] 127 more processes have sent help message 
> help-mpi-btl-openib.txt / error in device init
> [n3511-027:2614825] Set MCA parameter "orte_base_help_aggregate" to 0 to see 
> all help / error messages
> [n3511-027:2614833:0:2614833] Caught signal 11 (Segmentation fault: address 
> not mapped to object at address 0x80a1adb8)
>  backtrace (tid:2614833) 
>  0  /lib64/libucs.so.0(ucs_handle_error+0x2dc) [0x14bef008cedc]
>  1  /lib64/libucs.so.0(+0x2b0bc) [0x14bef008d0bc]
>  2  /lib64/libucs.so.0(+0x2b28a) [0x14bef008d28a]
>  3  
> /home/fs71766/waldhoer02/data/tools/vsc5/base_libs/install/openmpi-4.1.1/lib/libmpi.so.40(MPI_Bcast+0x58)
>  [0x14bf04d4e598]
>  4  
> /gpfs/opt/sw/vsc4/VSC/x86_64/glibc-2.17/skylake/intel/oneapi/mkl/2022.0.1/lib/intel64/libmkl_blacs_openmpi_lp64.so.2(MKLMPI_Bcast+0xdd)
>  [0x14bf0c5a6dfd]
>  5  
> /gpfs/opt/sw/vsc4/VSC/x86_64/glibc-2.17/skylake/intel/oneapi/mkl/2022.0.1/lib/intel64/libmkl_scalapack_lp64.so.2(PB_CpgemmMPI+0x1097)
>  [0x14bf0c1bbad7]
>  6  
> /gpfs/opt/sw/vsc4/VSC/x86_64/glibc-2.17/skylake/intel/oneapi/mkl/2022.0.1/lib/intel64/libmkl_scalapack_lp64.so.2(pdgemm_+0xda7)
>  [0x14bf0c21ff07]
>  7  
> /gpfs/opt/sw/vsc4/VSC/x86_64/glibc-2.17/skylake/intel/oneapi/mkl/2022.0.1/lib/intel64/libmkl_scalapack_lp64.so.2(pdlaed1_+0x7cd)
>  [0x14bf0bcc6dbd]
>  8  
> /gpfs/opt/sw/vsc4/VSC/x86_64/glibc-2.17/skylake/intel/oneapi/mkl/2022.0.1/lib/intel64/libmkl_scalapack_lp64.so.2(pdlaed0_+0x9a1)
>  [0x14bf0bcc6551]
>  9  
> /gpfs/opt/sw/vsc4/VSC/x86_64/glibc-2.17/skylake/intel/oneapi/mkl/2022.0.1/lib/intel64/libmkl_scalapack_lp64.so.2(pdstedc_+0x639)
>  [0x14bf0bcd0f19]
> 10  
> /gpfs/opt/sw/vsc4/VSC/x86_64/glibc-2.17/skylake/intel/oneapi/mkl/2022.0.1/lib/intel64/libmkl_scalapack_lp64.so.2(mkl_pzheevd0_+0xf99)
>  [0x14bf0bf377c9]
> 11  
> /gpfs/opt/sw/vsc4/VSC/x86_64/glibc-2.17/skylake/intel/oneapi/mkl/2022.0.1/lib/intel64/libmkl_scalapack_lp64.so.2(mkl_pzheevdm_+0xb99)
>  [0x14bf0bf36379]
> 12  
> /gpfs/opt/sw/vsc4/VSC/x86_64/glibc-2.17/skylake/intel/oneapi/mkl/2022.0.1/lib/intel64/libmkl_scalapack_lp64.so.2(pzheevd_+0x3ca)
>  [0x14bf0bf3553a]
> 13  pw.x() [0xbb9d5a]
> 14  pw.x() [0xb9bb82]
> 15  pw.x() [0x71de4b]
> 16  pw.x() [0x5a03a9]
> 17  pw.x() [0x5a47c4]
> 18  pw.x() [0x412a44]
> 19  pw.x() [0x41caf9]
> 20  pw.x() [0x4f955b]
> 21  pw.x() [0x40688c]
> 22  pw.x() [0x4065cd]
> 23  /lib64/libc.so.6(__libc_start_main+0xe5) [0x14bf033d8d85]
> 24  pw.x() [0x40660e]
> =
> 
> Program received signal SIGSEGV: Segmentation fault - invalid memory 
> reference.
> 
> Backtrace for this error:
> #0  0x14bf033ecb4f in ???
> #1  0x14bf04d4e598 in ompi_comm_invalid
>   at ../../../../ompi/communicator/communicator.h:341
> #2  0x14bf04d4e598 in PMPI_Bcast
>   at 
> /home/fs71766/waldhoer02/data/tools/vsc5/base_libs/build/openmpi-4.1.1/ompi/mpi/c/profile/pbcast.c:72
> #3  0x14bf0c5a6dfc in ???
> #4  0x14bf0c1bbad6 in ???
> #5  0x14bf0c21ff06 in ???
> #6  0x14bf0bcc6dbc in ???
> #7  0x14bf0bcc6550 in ???
> #8  0x14bf0bcd0f18 in ???
> #9  0x14bf0bf377c8 in ???
> #10  0x14bf0bf36378 in ???
> #11  0x14bf0bf35539 in ???
> #12  0xbb9d59 in __zhpev_module_MOD_pzheevd_drv
>   at /home/fs71287/gentles/tools/sc-qe-7.3/LAXlib/zhpev_drv.f90:1562
> #13  0xb9bb81 in laxlib_pcdiaghg_
>   at /home/fs71287/gentles/tools/sc-qe-7.3/LAXlib/cdiaghg.f90:587
> #14  0x71de4a in pcegterg_
>   at 
> /home/fs71287/gentles/tools/sc-qe-7.3/KS_Solvers/Davidson/cegterg.f90:944
> #15  0x5a03a8 in diag_bands_k
>   at /home/fs71287/gentles/tools/sc-qe-7.3/PW/src/c_bands.f90:1030
> #16  0x5a03a8 in diag_bands_
>   at /home/fs71287/gentles/tools/sc-qe-7.3/PW/src/c_bands.f90:322
> #17  0x5a47c3 in c_bands_
>   at /home/fs71287/gentles/tools/sc-qe-7.3/PW/src/c_bands.f90:132
> #18  0x412a43 in electrons_scf_
>   at /home/fs71287/gentles/tools/sc-qe-7.3/PW/src/electrons.f90:689
> #19  0x41caf8 in electrons_
>   at /home/fs71287/gentles/tools/sc-qe-7.3/PW/src/electrons.f90:192
> #20  0x4f955a in run_pwscf_
>   at /home/fs71287/gentles/tools/sc-qe-7.3/PW/src/run_pwscf.f90:189
> #21  0x40688b in pwscf
>   at /home/fs71287/gentles/tools/sc-qe-7.3/PW/src/pwscf.f90:85
> #22  0x4065cc 

[QE-users] Segmentation fault in qe-7.3 with DFT+U

[Angus Gentles via users]

Dear all,

I am getting a segmentation fault error when using DFT+U calculations as below.

[n3511-027:2614825] 127 more processes have sent help message 
help-mpi-btl-openib.txt / error in device init
[n3511-027:2614825] Set MCA parameter "orte_base_help_aggregate" to 0 to see 
all help / error messages
[n3511-027:2614833:0:2614833] Caught signal 11 (Segmentation fault: address not 
mapped to object at address 0x80a1adb8)
 backtrace (tid:2614833) 
 0  /lib64/libucs.so.0(ucs_handle_error+0x2dc) [0x14bef008cedc]
 1  /lib64/libucs.so.0(+0x2b0bc) [0x14bef008d0bc]
 2  /lib64/libucs.so.0(+0x2b28a) [0x14bef008d28a]
 3  
/home/fs71766/waldhoer02/data/tools/vsc5/base_libs/install/openmpi-4.1.1/lib/libmpi.so.40(MPI_Bcast+0x58)
 [0x14bf04d4e598]
 4  
/gpfs/opt/sw/vsc4/VSC/x86_64/glibc-2.17/skylake/intel/oneapi/mkl/2022.0.1/lib/intel64/libmkl_blacs_openmpi_lp64.so.2(MKLMPI_Bcast+0xdd)
 [0x14bf0c5a6dfd]
 5  
/gpfs/opt/sw/vsc4/VSC/x86_64/glibc-2.17/skylake/intel/oneapi/mkl/2022.0.1/lib/intel64/libmkl_scalapack_lp64.so.2(PB_CpgemmMPI+0x1097)
 [0x14bf0c1bbad7]
 6  
/gpfs/opt/sw/vsc4/VSC/x86_64/glibc-2.17/skylake/intel/oneapi/mkl/2022.0.1/lib/intel64/libmkl_scalapack_lp64.so.2(pdgemm_+0xda7)
 [0x14bf0c21ff07]
 7  
/gpfs/opt/sw/vsc4/VSC/x86_64/glibc-2.17/skylake/intel/oneapi/mkl/2022.0.1/lib/intel64/libmkl_scalapack_lp64.so.2(pdlaed1_+0x7cd)
 [0x14bf0bcc6dbd]
 8  
/gpfs/opt/sw/vsc4/VSC/x86_64/glibc-2.17/skylake/intel/oneapi/mkl/2022.0.1/lib/intel64/libmkl_scalapack_lp64.so.2(pdlaed0_+0x9a1)
 [0x14bf0bcc6551]
 9  
/gpfs/opt/sw/vsc4/VSC/x86_64/glibc-2.17/skylake/intel/oneapi/mkl/2022.0.1/lib/intel64/libmkl_scalapack_lp64.so.2(pdstedc_+0x639)
 [0x14bf0bcd0f19]
10  
/gpfs/opt/sw/vsc4/VSC/x86_64/glibc-2.17/skylake/intel/oneapi/mkl/2022.0.1/lib/intel64/libmkl_scalapack_lp64.so.2(mkl_pzheevd0_+0xf99)
 [0x14bf0bf377c9]
11  
/gpfs/opt/sw/vsc4/VSC/x86_64/glibc-2.17/skylake/intel/oneapi/mkl/2022.0.1/lib/intel64/libmkl_scalapack_lp64.so.2(mkl_pzheevdm_+0xb99)
 [0x14bf0bf36379]
12  
/gpfs/opt/sw/vsc4/VSC/x86_64/glibc-2.17/skylake/intel/oneapi/mkl/2022.0.1/lib/intel64/libmkl_scalapack_lp64.so.2(pzheevd_+0x3ca)
 [0x14bf0bf3553a]
13  pw.x() [0xbb9d5a]
14  pw.x() [0xb9bb82]
15  pw.x() [0x71de4b]
16  pw.x() [0x5a03a9]
17  pw.x() [0x5a47c4]
18  pw.x() [0x412a44]
19  pw.x() [0x41caf9]
20  pw.x() [0x4f955b]
21  pw.x() [0x40688c]
22  pw.x() [0x4065cd]
23  /lib64/libc.so.6(__libc_start_main+0xe5) [0x14bf033d8d85]
24  pw.x() [0x40660e]
=

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:
#0  0x14bf033ecb4f in ???
#1  0x14bf04d4e598 in ompi_comm_invalid
  at ../../../../ompi/communicator/communicator.h:341
#2  0x14bf04d4e598 in PMPI_Bcast
  at 
/home/fs71766/waldhoer02/data/tools/vsc5/base_libs/build/openmpi-4.1.1/ompi/mpi/c/profile/pbcast.c:72
#3  0x14bf0c5a6dfc in ???
#4  0x14bf0c1bbad6 in ???
#5  0x14bf0c21ff06 in ???
#6  0x14bf0bcc6dbc in ???
#7  0x14bf0bcc6550 in ???
#8  0x14bf0bcd0f18 in ???
#9  0x14bf0bf377c8 in ???
#10  0x14bf0bf36378 in ???
#11  0x14bf0bf35539 in ???
#12  0xbb9d59 in __zhpev_module_MOD_pzheevd_drv
  at /home/fs71287/gentles/tools/sc-qe-7.3/LAXlib/zhpev_drv.f90:1562
#13  0xb9bb81 in laxlib_pcdiaghg_
  at /home/fs71287/gentles/tools/sc-qe-7.3/LAXlib/cdiaghg.f90:587
#14  0x71de4a in pcegterg_
  at 
/home/fs71287/gentles/tools/sc-qe-7.3/KS_Solvers/Davidson/cegterg.f90:944
#15  0x5a03a8 in diag_bands_k
  at /home/fs71287/gentles/tools/sc-qe-7.3/PW/src/c_bands.f90:1030
#16  0x5a03a8 in diag_bands_
  at /home/fs71287/gentles/tools/sc-qe-7.3/PW/src/c_bands.f90:322
#17  0x5a47c3 in c_bands_
  at /home/fs71287/gentles/tools/sc-qe-7.3/PW/src/c_bands.f90:132
#18  0x412a43 in electrons_scf_
  at /home/fs71287/gentles/tools/sc-qe-7.3/PW/src/electrons.f90:689
#19  0x41caf8 in electrons_
  at /home/fs71287/gentles/tools/sc-qe-7.3/PW/src/electrons.f90:192
#20  0x4f955a in run_pwscf_
  at /home/fs71287/gentles/tools/sc-qe-7.3/PW/src/run_pwscf.f90:189
#21  0x40688b in pwscf
  at /home/fs71287/gentles/tools/sc-qe-7.3/PW/src/pwscf.f90:85
#22  0x4065cc in main
  at /home/fs71287/gentles/tools/sc-qe-7.3/PW/src/pwscf.f90:40

I have been using 128 atom supercells with DFT+U calculations, Using InGaAsSb. 
The version is qe-7.3. I have seen a few previous versions having similar 
problems, but I am not sure if their fixes will be a appropriate given the 
changes in the DFT+U codes. It seems to be a problem with loading the 
environment. I am using supercomputers with 128 processors. The input file is:


  calculation = 'vc-relax',
  disk_io = 'low',
  etot_conv_thr = 1d-05,
  forc_conv_thr = 0.001,
  outdir = './tmp_In0.0Ga1.0As0.75Sb0.25_4x4x4',
  prefix = 'In0.0Ga1.0As0.75Sb0.25_4x4x4',
  pseudo_dir = '/home/fs71287/gentles/data/pseudos/',
  restart_mode = 'from_scratch',
  verbosity = 'low',
/

  celldm(1) = 43.6265,
  degauss = 0.0001,
  ecutwfc = 100,
  ibrav = 2,
  lspinorb = .TRUE.,
  

Re: [QE-users] vc-relax: symmetry issue

[Pedro Augusto Franco Pinheiro Moreira via users]

Thank you very much for your attention, Kazume.

I found out that my error wasn't with QE, but rather a numerical error in
the compilation of parallel processing libraries. Since it was a small
system, I ran it on a single core and it worked. So, it wasn't an issue
with QE.

Best regards,

Pedro
--
Prof. Dr. *Pedro A. F. P. Moreira*

Departamento de Física (DF)
Universidade Federal de São Carlos (UFSCar)
Tel.: (+55 16) 3351-8474
*pmore...@ufscar.br *


Em seg., 3 de jun. de 2024 às 19:43, Kazume NISHIDATE <
nisid...@iwate-u.ac.jp> escreveu:

> Dear Pedro,
>
> I can't reproduce your error.
>
> Calculations using your input file with the QE v.7.2 and the
> QE v.7.3.1 were normally finished.
>
> test-7.3] grep bfgs al.out
>  number of bfgs steps=   0
>  number of bfgs steps=   1
>  number of bfgs steps=   2
>  bfgs converged in   4 scf cycles and   3 bfgs steps
>  File ./work/al.bfgs deleted, as requested
>
> test-7.2] grep bfgs al.out
>  number of bfgs steps=   0
>  number of bfgs steps=   1
>  number of bfgs steps=   2
>  bfgs converged in   4 scf cycles and   3 bfgs steps
>  File ./work/al.bfgs deleted, as requested
>
>
>
> > 2024/06/03 22:07、Pedro Augusto Franco Pinheiro Moreira via users <
> users@lists.quantum-espresso.org>のメール:
> >
> > Dear all.
> >
> > I'm trying to relax an Al cell using vc-relax, but the following
> symmetry error keeps popping up:
> >
> > %% Error in routine checkallsym (1): some of the original symmetry
> operations not satisfied %%%
> >
> > The QE version is 7.3.1. The pseudopotential was copied from the SSSP
> library, and as you can see, I used the parameters that were suggested
> there. I've tried several suggestions from the user list, but none of them
> have worked. In fact, I changed the "cell_dofree" variable to both "all"
> and "xyz", and both had the same errors. My input is below.
> >
> > Does anyone know why this error occurs and how to fix it?
> >
> > Thanks in advance,
> >
> > Pedro
> >
> > 
> >calculation   = 'vc-relax'
> >pseudo_dir= '../pseudo_SSSP'
> >outdir= './tmp'
> >prefix= 'al'
> >etot_conv_thr = 1.0D-5
> >forc_conv_thr = 1.0D-4
> > /
> > 
> >ibrav = 0
> >nat   = 4
> >ntyp  = 1
> >occupations   = 'smearing'
> >smearing  = 'mv'
> >degauss   = 0.02
> >ecutwfc   = 30.0
> >ecutrho   = 240.0
> > /
> > 
> >mixing_beta   = 0.7
> >conv_thr  = 1.0D-7
> > /
> > 
> >ion_dynamics  = 'bfgs'
> > /
> > 
> >cell_dynamics = 'bfgs'
> >cell_dofree   = 'all'
> >press_conv_thr= 0.05
> > /
> > ATOMIC_SPECIES
> >Al 26.9815 Al.pbe-n-kjpaw_psl.1.0.0.UPF
> > ATOMIC_POSITIONS crystal
> > Al  0.   0.   0.
> > Al  0.   0.5000   0.5000
> > Al  0.5000   0.   0.5000
> > Al  0.5000   0.5000   0.
> > K_POINTS automatic
> >5 5 5 0 0 0
> > CELL_PARAMETERS angstrom
> >   4.0390   0.   0.
> >   0.   4.0390   0.
> >   0.   0.   4.0390
> >
> >
> > --
> > Prof. Dr. Pedro A. F. P. Moreira
> >
> > Departamento de Física (DF)
> > Universidade Federal de São Carlos (UFSCar)
> > Tel.: (+55 16) 3351-8474
> > pmore...@ufscar.br
> > ___
> > The Quantum ESPRESSO community stands by the Ukrainian
> > people and expresses its concerns about the devastating
> > effects that the Russian military offensive has on their
> > country and on the free and peaceful scientific, cultural,
> > and economic cooperation amongst peoples
> > ___
> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> > users mailing list users@lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
> 西館数芽
> Kazume NISHIDATE Ph.D
>
> Department of Systems Innovation Engineering,
> Graduate School of Science and Engineering, Iwate University
> 4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
> Phone:+81-19-621-6391
> kazume.nishid...@gmail.com, nisid...@iwate-u.ac.jp
> https://sites.google.com/site/nisidatelab/
>
>
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

[QE-users] Segmentation fault in qe-7.3 using DFT+U supercell calculations

[Angus Gentles via users]

Dear all,

I am getting a segmentation fault error when using DFT+U calculations as below.

[n3511-027:2614825] 127 more processes have sent help message 
help-mpi-btl-openib.txt / error in device init
[n3511-027:2614825] Set MCA parameter "orte_base_help_aggregate" to 0 to see 
all help / error messages
[n3511-027:2614833:0:2614833] Caught signal 11 (Segmentation fault: address not 
mapped to object at address 0x80a1adb8)
 backtrace (tid:2614833) 
 0  /lib64/libucs.so.0(ucs_handle_error+0x2dc) [0x14bef008cedc]
 1  /lib64/libucs.so.0(+0x2b0bc) [0x14bef008d0bc]
 2  /lib64/libucs.so.0(+0x2b28a) [0x14bef008d28a]
 3  
/home/fs71766/waldhoer02/data/tools/vsc5/base_libs/install/openmpi-4.1.1/lib/libmpi.so.40(MPI_Bcast+0x58)
 [0x14bf04d4e598]
 4  
/gpfs/opt/sw/vsc4/VSC/x86_64/glibc-2.17/skylake/intel/oneapi/mkl/2022.0.1/lib/intel64/libmkl_blacs_openmpi_lp64.so.2(MKLMPI_Bcast+0xdd)
 [0x14bf0c5a6dfd]
 5  
/gpfs/opt/sw/vsc4/VSC/x86_64/glibc-2.17/skylake/intel/oneapi/mkl/2022.0.1/lib/intel64/libmkl_scalapack_lp64.so.2(PB_CpgemmMPI+0x1097)
 [0x14bf0c1bbad7]
 6  
/gpfs/opt/sw/vsc4/VSC/x86_64/glibc-2.17/skylake/intel/oneapi/mkl/2022.0.1/lib/intel64/libmkl_scalapack_lp64.so.2(pdgemm_+0xda7)
 [0x14bf0c21ff07]
 7  
/gpfs/opt/sw/vsc4/VSC/x86_64/glibc-2.17/skylake/intel/oneapi/mkl/2022.0.1/lib/intel64/libmkl_scalapack_lp64.so.2(pdlaed1_+0x7cd)
 [0x14bf0bcc6dbd]
 8  
/gpfs/opt/sw/vsc4/VSC/x86_64/glibc-2.17/skylake/intel/oneapi/mkl/2022.0.1/lib/intel64/libmkl_scalapack_lp64.so.2(pdlaed0_+0x9a1)
 [0x14bf0bcc6551]
 9  
/gpfs/opt/sw/vsc4/VSC/x86_64/glibc-2.17/skylake/intel/oneapi/mkl/2022.0.1/lib/intel64/libmkl_scalapack_lp64.so.2(pdstedc_+0x639)
 [0x14bf0bcd0f19]
10  
/gpfs/opt/sw/vsc4/VSC/x86_64/glibc-2.17/skylake/intel/oneapi/mkl/2022.0.1/lib/intel64/libmkl_scalapack_lp64.so.2(mkl_pzheevd0_+0xf99)
 [0x14bf0bf377c9]
11  
/gpfs/opt/sw/vsc4/VSC/x86_64/glibc-2.17/skylake/intel/oneapi/mkl/2022.0.1/lib/intel64/libmkl_scalapack_lp64.so.2(mkl_pzheevdm_+0xb99)
 [0x14bf0bf36379]
12  
/gpfs/opt/sw/vsc4/VSC/x86_64/glibc-2.17/skylake/intel/oneapi/mkl/2022.0.1/lib/intel64/libmkl_scalapack_lp64.so.2(pzheevd_+0x3ca)
 [0x14bf0bf3553a]
13  pw.x() [0xbb9d5a]
14  pw.x() [0xb9bb82]
15  pw.x() [0x71de4b]
16  pw.x() [0x5a03a9]
17  pw.x() [0x5a47c4]
18  pw.x() [0x412a44]
19  pw.x() [0x41caf9]
20  pw.x() [0x4f955b]
21  pw.x() [0x40688c]
22  pw.x() [0x4065cd]
23  /lib64/libc.so.6(__libc_start_main+0xe5) [0x14bf033d8d85]
24  pw.x() [0x40660e]
=

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:
#0  0x14bf033ecb4f in ???
#1  0x14bf04d4e598 in ompi_comm_invalid
  at ../../../../ompi/communicator/communicator.h:341
#2  0x14bf04d4e598 in PMPI_Bcast
  at 
/home/fs71766/waldhoer02/data/tools/vsc5/base_libs/build/openmpi-4.1.1/ompi/mpi/c/profile/pbcast.c:72
#3  0x14bf0c5a6dfc in ???
#4  0x14bf0c1bbad6 in ???
#5  0x14bf0c21ff06 in ???
#6  0x14bf0bcc6dbc in ???
#7  0x14bf0bcc6550 in ???
#8  0x14bf0bcd0f18 in ???
#9  0x14bf0bf377c8 in ???
#10  0x14bf0bf36378 in ???
#11  0x14bf0bf35539 in ???
#12  0xbb9d59 in __zhpev_module_MOD_pzheevd_drv
  at /home/fs71287/gentles/tools/sc-qe-7.3/LAXlib/zhpev_drv.f90:1562
#13  0xb9bb81 in laxlib_pcdiaghg_
  at /home/fs71287/gentles/tools/sc-qe-7.3/LAXlib/cdiaghg.f90:587
#14  0x71de4a in pcegterg_
  at 
/home/fs71287/gentles/tools/sc-qe-7.3/KS_Solvers/Davidson/cegterg.f90:944
#15  0x5a03a8 in diag_bands_k
  at /home/fs71287/gentles/tools/sc-qe-7.3/PW/src/c_bands.f90:1030
#16  0x5a03a8 in diag_bands_
  at /home/fs71287/gentles/tools/sc-qe-7.3/PW/src/c_bands.f90:322
#17  0x5a47c3 in c_bands_
  at /home/fs71287/gentles/tools/sc-qe-7.3/PW/src/c_bands.f90:132
#18  0x412a43 in electrons_scf_
  at /home/fs71287/gentles/tools/sc-qe-7.3/PW/src/electrons.f90:689
#19  0x41caf8 in electrons_
  at /home/fs71287/gentles/tools/sc-qe-7.3/PW/src/electrons.f90:192
#20  0x4f955a in run_pwscf_
  at /home/fs71287/gentles/tools/sc-qe-7.3/PW/src/run_pwscf.f90:189
#21  0x40688b in pwscf
  at /home/fs71287/gentles/tools/sc-qe-7.3/PW/src/pwscf.f90:85
#22  0x4065cc in main
  at /home/fs71287/gentles/tools/sc-qe-7.3/PW/src/pwscf.f90:40

I have been using 128 atom supercells with DFT+U calculations, Using InGaAsSb. 
The version is qe-7.3. I have seen a few previous versions having similar 
problems, but I am not sure if their fixes will be a appropriate given the 
changes in the DFT+U codes. It seems to be a problem with loading the 
environment. I am using supercomputers with 128 processors. The input file is:


  calculation = 'vc-relax',
  disk_io = 'low',
  etot_conv_thr = 1d-05,
  forc_conv_thr = 0.001,
  outdir = './tmp_In0.0Ga1.0As0.75Sb0.25_4x4x4',
  prefix = 'In0.0Ga1.0As0.75Sb0.25_4x4x4',
  pseudo_dir = '/home/fs71287/gentles/data/pseudos/',
  restart_mode = 'from_scratch',
  verbosity = 'low',
/

  celldm(1) = 43.6265,
  degauss = 0.0001,
  ecutwfc = 100,
  ibrav = 2,
  lspinorb = .TRUE.,
  

Re: [QE-users] vc-relax: symmetry issue

[Kazume NISHIDATE]

Dear Pedro,

I can't reproduce your error.

Calculations using your input file with the QE v.7.2 and the
QE v.7.3.1 were normally finished.

test-7.3] grep bfgs al.out
 number of bfgs steps=   0
 number of bfgs steps=   1
 number of bfgs steps=   2
 bfgs converged in   4 scf cycles and   3 bfgs steps
 File ./work/al.bfgs deleted, as requested

test-7.2] grep bfgs al.out
 number of bfgs steps=   0
 number of bfgs steps=   1
 number of bfgs steps=   2
 bfgs converged in   4 scf cycles and   3 bfgs steps
 File ./work/al.bfgs deleted, as requested



> 2024/06/03 22:07、Pedro Augusto Franco Pinheiro Moreira via users 
> のメール:
> 
> Dear all.
> 
> I'm trying to relax an Al cell using vc-relax, but the following symmetry 
> error keeps popping up:
> 
> %% Error in routine checkallsym (1): some of the original symmetry operations 
> not satisfied %%%
> 
> The QE version is 7.3.1. The pseudopotential was copied from the SSSP 
> library, and as you can see, I used the parameters that were suggested there. 
> I've tried several suggestions from the user list, but none of them have 
> worked. In fact, I changed the "cell_dofree" variable to both "all" and 
> "xyz", and both had the same errors. My input is below.
> 
> Does anyone know why this error occurs and how to fix it?
> 
> Thanks in advance,
> 
> Pedro
> 
> 
>calculation   = 'vc-relax'
>pseudo_dir= '../pseudo_SSSP'
>outdir= './tmp'
>prefix= 'al'
>etot_conv_thr = 1.0D-5
>forc_conv_thr = 1.0D-4
> /
> 
>ibrav = 0
>nat   = 4
>ntyp  = 1
>occupations   = 'smearing'
>smearing  = 'mv'
>degauss   = 0.02
>ecutwfc   = 30.0
>ecutrho   = 240.0
> /
> 
>mixing_beta   = 0.7
>conv_thr  = 1.0D-7
> /
> 
>ion_dynamics  = 'bfgs'
> /
> 
>cell_dynamics = 'bfgs'
>cell_dofree   = 'all'
>press_conv_thr= 0.05
> /
> ATOMIC_SPECIES
>Al 26.9815 Al.pbe-n-kjpaw_psl.1.0.0.UPF
> ATOMIC_POSITIONS crystal
> Al  0.   0.   0.  
> Al  0.   0.5000   0.5000
> Al  0.5000   0.   0.5000
> Al  0.5000   0.5000   0.
> K_POINTS automatic
>5 5 5 0 0 0
> CELL_PARAMETERS angstrom
>   4.0390   0.   0.
>   0.   4.0390   0.
>   0.   0.   4.0390
> 
> 
> --
> Prof. Dr. Pedro A. F. P. Moreira
> 
> Departamento de Física (DF)
> Universidade Federal de São Carlos (UFSCar)
> Tel.: (+55 16) 3351-8474
> pmore...@ufscar.br
> ___
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users


西館数芽
Kazume NISHIDATE Ph.D

Department of Systems Innovation Engineering,
Graduate School of Science and Engineering, Iwate University
4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
Phone:+81-19-621-6391
kazume.nishid...@gmail.com, nisid...@iwate-u.ac.jp
https://sites.google.com/site/nisidatelab/

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[QE-users] vc-relax: symmetry issue

[Pedro Augusto Franco Pinheiro Moreira via users]

Dear all.

I'm trying to relax an Al cell using vc-relax, but the following symmetry
error keeps popping up:

%% Error in routine checkallsym (1): some of the original symmetry
operations not satisfied %%%

The QE version is 7.3.1. The pseudopotential was copied from the SSSP
library, and as you can see, I used the parameters that were suggested
there. I've tried several suggestions from the user list, but none of them
have worked. In fact, I changed the "cell_dofree" variable to both "all"
and "xyz", and both had the same errors. My input is below.

Does anyone know why this error occurs and how to fix it?

Thanks in advance,

Pedro


   calculation   = 'vc-relax'
   pseudo_dir= '../pseudo_SSSP'
   outdir= './tmp'
   prefix= 'al'
   etot_conv_thr = 1.0D-5
   forc_conv_thr = 1.0D-4
/

   ibrav = 0
   nat   = 4
   ntyp  = 1
   occupations   = 'smearing'
   smearing  = 'mv'
   degauss   = 0.02
   ecutwfc   = 30.0
   ecutrho   = 240.0
/

   mixing_beta   = 0.7
   conv_thr  = 1.0D-7
/

   ion_dynamics  = 'bfgs'
/

   cell_dynamics = 'bfgs'
   cell_dofree   = 'all'
   press_conv_thr= 0.05
/
ATOMIC_SPECIES
   Al 26.9815 Al.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
Al  0.   0.   0.
Al  0.   0.5000   0.5000
Al  0.5000   0.   0.5000
Al  0.5000   0.5000   0.
K_POINTS automatic
   5 5 5 0 0 0
CELL_PARAMETERS angstrom
  4.0390   0.   0.
  0.   4.0390   0.
  0.   0.   4.0390


--
Prof. Dr. *Pedro A. F. P. Moreira*

Departamento de Física (DF)
Universidade Federal de São Carlos (UFSCar)
Tel.: (+55 16) 3351-8474
*pmore...@ufscar.br *
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Re: [QE-users] Error with thermo_pw 1.9.1

[H. BOUAFIA]

Dear Prof. Paolo Giannozzi
Thank you so much,
So thermo_pw-1.9.1 is compatible with qe-7.3 and not qe-7.3.1


Envoyé à partir d’Outlook


De : Paolo Giannozzi 
Envoyé : lundi 3 juin 2024 12:54
À : Quantum ESPRESSO users Forum 
Cc : H. BOUAFIA 
Objet : Re: [QE-users] Error with thermo_pw 1.9.1

You are mixing incompatible versions of QE and of thermo_pw. The
non-existing "using_wg" stuff has been deleted in v.7.3.1 of QE

Paolo

On 6/3/24 13:25, H. BOUAFIA wrote:
>
> Hi,
> We tried to compile thermo_pw with mpiifort but got this error message,
> please help us to fix it.
> ##"
> electrons_tpw.f90(56): error #6580: Name in only-list does not exist or
> is not accessible.   [USING_WG]
>USE wvfct_gpum,   ONLY : using_et, using_wg, using_wg_d
> -^
> electrons_tpw.f90(56): error #6580: Name in only-list does not exist or
> is not accessible.   [USING_WG_D]
>USE wvfct_gpum,   ONLY : using_et, using_wg, using_wg_d
> ---^
> compilation aborted for electrons_tpw.f90 (code 1)
> make[2]: *** [../../make.inc:16 : electrons_tpw.o] Erreur 1
> make[2] : on quitte le répertoire
> « /home/master/Bureau/qe-7.3.1_thermo_pw/thermo_pw/qe »
> make[1]: *** [Makefile:18 : thermo_qe] Erreur 1
> make[1] : on quitte le répertoire
> « /home/master/Bureau/qe-7.3.1_thermo_pw/thermo_pw »
> make: *** [Makefile:88 : thermo_pw] Erreur 1
>
> ###
>
> Thank you

--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216
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Re: [QE-users] Error with thermo_pw 1.9.1

[Paolo Giannozzi]

You are mixing incompatible versions of QE and of thermo_pw. The 
non-existing "using_wg" stuff has been deleted in v.7.3.1 of QE


Paolo

On 6/3/24 13:25, H. BOUAFIA wrote:


Hi,
We tried to compile thermo_pw with mpiifort but got this error message, 
please help us to fix it.

##"
electrons_tpw.f90(56): error #6580: Name in only-list does not exist or 
is not accessible.   [USING_WG]

   USE wvfct_gpum,           ONLY : using_et, using_wg, using_wg_d
-^
electrons_tpw.f90(56): error #6580: Name in only-list does not exist or 
is not accessible.   [USING_WG_D]

   USE wvfct_gpum,           ONLY : using_et, using_wg, using_wg_d
---^
compilation aborted for electrons_tpw.f90 (code 1)
make[2]: *** [../../make.inc:16 : electrons_tpw.o] Erreur 1
make[2] : on quitte le répertoire 
« /home/master/Bureau/qe-7.3.1_thermo_pw/thermo_pw/qe »

make[1]: *** [Makefile:18 : thermo_qe] Erreur 1
make[1] : on quitte le répertoire 
« /home/master/Bureau/qe-7.3.1_thermo_pw/thermo_pw »

make: *** [Makefile:88 : thermo_pw] Erreur 1

###

Thank you


--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216
___
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[QE-users] Error with thermo_pw 1.9.1

[H. BOUAFIA]

Hi,
We tried to compile thermo_pw with mpiifort but got this error message, please 
help us to fix it.
##"
electrons_tpw.f90(56): error #6580: Name in only-list does not exist or is not 
accessible.   [USING_WG]
  USE wvfct_gpum,   ONLY : using_et, using_wg, using_wg_d
-^
electrons_tpw.f90(56): error #6580: Name in only-list does not exist or is not 
accessible.   [USING_WG_D]
  USE wvfct_gpum,   ONLY : using_et, using_wg, using_wg_d
---^
compilation aborted for electrons_tpw.f90 (code 1)
make[2]: *** [../../make.inc:16 : electrons_tpw.o] Erreur 1
make[2] : on quitte le répertoire « 
/home/master/Bureau/qe-7.3.1_thermo_pw/thermo_pw/qe »
make[1]: *** [Makefile:18 : thermo_qe] Erreur 1
make[1] : on quitte le répertoire « 
/home/master/Bureau/qe-7.3.1_thermo_pw/thermo_pw »
make: *** [Makefile:88 : thermo_pw] Erreur 1

###

Thank you
___
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Re: [QE-users] Error during calculation U parameter with hp.x

[Paolo Giannozzi]

Very likely this is the correct answer. If you look at the symmetry 
operations, there are a few that mix the c axis with the a or b axis. 
This is not a problem until one tries to apply symmetry operations to a 
real-space grid. Since this is along the three crystal axis, it cannot 
transform into itself because the c axis has different length from the a 
or b axis.


Paolo

On 6/3/24 11:08, Lorenzo Bastonero wrote:

Dear Maria,

I think that the error should disappear if you use the corresponding 
`ibrav` (plus the other associated parameters, like a,b,c,…), and NOT 
the more general ibrav=0.
There are several programs allowing you to get these parameters. For 
instance, `cell2ibrav.x` which comes with QE; but there are also other 
tools, e.g. in Python (I believe `qe_tools` or similar).


Hope this helps.

Best,
Lorenzo


Lorenzo Bastonero

PhD Student
U Bremen Excellence Chair,
Bremen Center for Computational Materials Science,
and MAPEX Center for Materials and Processes

University of Bremen
Faculty of Production Engineering
TAB-Building, Room 3.32
Am Fallturm 1
28359 Bremen, DE

http://www.hmi.uni-bremen.de/

Il giorno 3 giu 2024, alle ore 10:18, Maria Francisca Coelho Queirós 
 ha scritto:


Dear QE Members,

I have been trying to calculate the U parameter for my system 
(Pr2O2SO4) using hp.x. However the calculation suddenly crashes and 
the error reported below comes up:

   ==
 SOLVE THE LINEAR SYSTEM
  ==

  atom #  1   q point #   1   iter #   1

 Pert. #  1: Fermi energy shift (Ry) = 9.3031E-01    -2.3327E-11
 Message from routine scale_sym_ops:
 found rotation not compatible with FFT grid
 Message from routine scale_sym_ops:
 found rotation not compatible with FFT grid
 Message from routine scale_sym_ops:
 found rotation not compatible with FFT grid
 Message from routine scale_sym_ops:
 found rotation not compatible with FFT grid
 Message from routine scale_sym_ops:
 found rotation not compatible with FFT grid
 Message from routine scale_sym_ops:
 found rotation not compatible with FFT grid
 Message from routine scale_sym_ops:
 found rotation not compatible with FFT grid
 Message from routine scale_sym_ops:
 found rotation not compatible with FFT grid

 %%
 Error in routine scale_sym_ops (8):
 incompatible FFT grid
 %%

 stopping ...



I have already checked with an example of the LiCoO2 system and it 
worked, without any error problem.

I attach the input files, and appreciate any help regarding this issue:

  calculation = 'scf'
  etot_conv_thr =   9.00d-05
  forc_conv_thr =   1.00d-04
  outdir = './tmp'
  prefix = 'I_42m'
  pseudo_dir = '/mnt/beegfs/users/mqueiros/workdir/praseodymium'
  tprnfor = .true.
  tstress = .true.
  !verbosity = 'high'
/

  degauss =   0.001
  ecutwfc =   130
  ecutrho =   780
  ibrav = 0
  nat = 9
  nosym = .false.
  nspin = 2
  ntyp = 3
  occupations = 'smearing'
  smearing = 'mp'
  !starting_magnetization(2) =   1.00d-01
  starting_magnetization(1) =   5.3846153846d-01
  !starting_magnetization(3) =   1.00d-01
/

  conv_thr =   1.80d-12
  electron_maxstep = 500
  mixing_beta =   0.4
/

   ion_dynamics = 'bfgs'
!    !ion_dynamics='damp'
/

   !cell_dynamics='damp-w'
   cell_dynamics='bfgs'
/
ATOMIC_SPECIES
Pr 140.90765 Pr.pbe-spdfn-kjpaw_psl.1.0.0.UPF
O  15.9994 O.pbe-n-kjpaw_psl.1.0.0.UPF
S  32.065 S.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
Pr    0.3263631214    0.3263631214    0.6527262428
Pr    0.6736368786    0.6736368786    0.3472737572
O 0.1444875385    0.7361229855    0.8806105240
O 0.7361229855    0.1444875385    0.8806105240
O 0.8555124615    0.8555124615    0.1193894760
O 0.2638770145    0.2638770145    0.1193894760
O 0.75    0.25    0.50
O 0.25    0.75    0.50
S 0.00    0.00    0.00
K_POINTS automatic
8 8 6 0 0 0

CELL_PARAMETERS (angstrom)
   4.167827013  -0.0   0.0
   -0.0   4.167827013   0.0
   -2.083913507  -2.083913507   7.361906677
HUBBARD (ortho-atomic)
U Pr-4f 1.d-8


   prefix = 'I_42m'
   outdir = './tmp/'
   iverbosity = 1
   nq1 = 2, nq2 = 2, nq3 = 1
   conv_thr_chi = 1.0d-3
   dist_thr = 5.D-3
   alpha_mix(1)=0.1
/

I have already tried to define the values of nr1, nr2, nr3 since I 
read from past forum notices about problems regarding the dense FFT 
grids; however it did not solve the problem. I even attempted to 
change the 

Re: [QE-users] Error during calculation U parameter with hp.x

[Lorenzo Bastonero]

Dear Maria,

I think that the error should disappear if you use the corresponding `ibrav` 
(plus the other associated parameters, like a,b,c,…), and NOT the more general 
ibrav=0.
There are several programs allowing you to get these parameters. For instance, 
`cell2ibrav.x` which comes with QE; but there are also other tools, e.g. in 
Python (I believe `qe_tools` or similar).

Hope this helps.

Best,
Lorenzo


Lorenzo Bastonero

PhD Student
U Bremen Excellence Chair,
Bremen Center for Computational Materials Science,
and MAPEX Center for Materials and Processes

University of Bremen
Faculty of Production Engineering
TAB-Building, Room 3.32
Am Fallturm 1
28359 Bremen, DE

http://www.hmi.uni-bremen.de/

> Il giorno 3 giu 2024, alle ore 10:18, Maria Francisca Coelho Queirós 
>  ha scritto:
> 
> Dear QE Members,
> 
> I have been trying to calculate the U parameter for my system (Pr2O2SO4) 
> using hp.x. However the calculation suddenly crashes and the error reported 
> below comes up:
>==
>  SOLVE THE LINEAR SYSTEM
>   ==
> 
>   atom #  1   q point #   1   iter #   1
> 
>  Pert. #  1: Fermi energy shift (Ry) = 9.3031E-01-2.3327E-11
>  Message from routine scale_sym_ops:
>  found rotation not compatible with FFT grid
>  Message from routine scale_sym_ops:
>  found rotation not compatible with FFT grid
>  Message from routine scale_sym_ops:
>  found rotation not compatible with FFT grid
>  Message from routine scale_sym_ops:
>  found rotation not compatible with FFT grid
>  Message from routine scale_sym_ops:
>  found rotation not compatible with FFT grid
>  Message from routine scale_sym_ops:
>  found rotation not compatible with FFT grid
>  Message from routine scale_sym_ops:
>  found rotation not compatible with FFT grid
>  Message from routine scale_sym_ops:
>  found rotation not compatible with FFT grid
> 
>  
> %%
>  Error in routine scale_sym_ops (8):
>  incompatible FFT grid
>  
> %%
> 
>  stopping ...
> 
> 
> 
> I have already checked with an example of the LiCoO2 system and it worked, 
> without any error problem.
> I attach the input files, and appreciate any help regarding this issue:
> 
>   calculation = 'scf'
>   etot_conv_thr =   9.00d-05
>   forc_conv_thr =   1.00d-04
>   outdir = './tmp'
>   prefix = 'I_42m'
>   pseudo_dir = '/mnt/beegfs/users/mqueiros/workdir/praseodymium'
>   tprnfor = .true.
>   tstress = .true.
>   !verbosity = 'high'
> /
> 
>   degauss =   0.001
>   ecutwfc =   130
>   ecutrho =   780
>   ibrav = 0
>   nat = 9
>   nosym = .false.
>   nspin = 2
>   ntyp = 3
>   occupations = 'smearing'
>   smearing = 'mp'
>   !starting_magnetization(2) =   1.00d-01
>   starting_magnetization(1) =   5.3846153846d-01
>   !starting_magnetization(3) =   1.00d-01
> /
> 
>   conv_thr =   1.80d-12
>   electron_maxstep = 500
>   mixing_beta =   0.4
> /
> 
>ion_dynamics = 'bfgs'
> !!ion_dynamics='damp'
> /
> 
>!cell_dynamics='damp-w'
>cell_dynamics='bfgs'
> /
> ATOMIC_SPECIES
> Pr 140.90765 Pr.pbe-spdfn-kjpaw_psl.1.0.0.UPF
> O  15.9994 O.pbe-n-kjpaw_psl.1.0.0.UPF
> S  32.065 S.pbe-n-kjpaw_psl.1.0.0.UPF
> ATOMIC_POSITIONS crystal
> Pr0.32636312140.32636312140.6527262428
> Pr0.67363687860.67363687860.3472737572
> O 0.14448753850.73612298550.8806105240
> O 0.73612298550.14448753850.8806105240
> O 0.85551246150.85551246150.1193894760
> O 0.26387701450.26387701450.1193894760
> O 0.750.250.50
> O 0.250.750.50
> S 0.000.000.00
> K_POINTS automatic
> 8 8 6 0 0 0
> 
> CELL_PARAMETERS (angstrom)
>4.167827013  -0.0   0.0
>-0.0   4.167827013   0.0
>-2.083913507  -2.083913507   7.361906677
> HUBBARD (ortho-atomic)
> U Pr-4f 1.d-8
> 
> 
>prefix = 'I_42m'
>outdir = './tmp/'
>iverbosity = 1
>nq1 = 2, nq2 = 2, nq3 = 1
>conv_thr_chi = 1.0d-3
>dist_thr = 5.D-3
>alpha_mix(1)=0.1
> /
> 
> I have already tried to define the values of nr1, nr2, nr3 since I read from 
> past forum notices about problems regarding the dense FFT grids; however it 
> did not solve the problem. I even attempted to change the pseudopotentials, 
> also without successfull outcomes.
> I would kindly appreciate any assistance regarding this matter.
> 
> Best regards, 
> Francisca Queirós
> Department of Physics 

[QE-users] Phase transition

[Gulshan Kumar via users]

Hi scientists,

Hope all is well, I am struck with phase transition problem, like how can I
know when is the phase transition happening let say I am going from cubic
to hexagonal system, when I keep my system after a specific pressure where
it turn out to be hexagonal, it's returning to cubic always.


Please help how to tackle this.
How to start with initial parameters to get the phase .

Please share yours sources of available.

Thank you 
___
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effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
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[QE-users] Error during calculation U parameter with hp.x

[Maria Francisca Coelho Queirós]

Dear QE Members,

I have been trying to calculate the U parameter for my system (Pr2O2SO4) using 
hp.x. However the calculation suddenly crashes and the error reported below 
comes up:
   ==
 SOLVE THE LINEAR SYSTEM
  ==

  atom #  1   q point #   1   iter #   1

 Pert. #  1: Fermi energy shift (Ry) = 9.3031E-01-2.3327E-11
 Message from routine scale_sym_ops:
 found rotation not compatible with FFT grid
 Message from routine scale_sym_ops:
 found rotation not compatible with FFT grid
 Message from routine scale_sym_ops:
 found rotation not compatible with FFT grid
 Message from routine scale_sym_ops:
 found rotation not compatible with FFT grid
 Message from routine scale_sym_ops:
 found rotation not compatible with FFT grid
 Message from routine scale_sym_ops:
 found rotation not compatible with FFT grid
 Message from routine scale_sym_ops:
 found rotation not compatible with FFT grid
 Message from routine scale_sym_ops:
 found rotation not compatible with FFT grid

 %%
 Error in routine scale_sym_ops (8):
 incompatible FFT grid
 %%

 stopping ...



I have already checked with an example of the LiCoO2 system and it worked, 
without any error problem.
I attach the input files, and appreciate any help regarding this issue:

  calculation = 'scf'
  etot_conv_thr =   9.00d-05
  forc_conv_thr =   1.00d-04
  outdir = './tmp'
  prefix = 'I_42m'
  pseudo_dir = '/mnt/beegfs/users/mqueiros/workdir/praseodymium'
  tprnfor = .true.
  tstress = .true.
  !verbosity = 'high'
/

  degauss =   0.001
  ecutwfc =   130
  ecutrho =   780
  ibrav = 0
  nat = 9
  nosym = .false.
  nspin = 2
  ntyp = 3
  occupations = 'smearing'
  smearing = 'mp'
  !starting_magnetization(2) =   1.00d-01
  starting_magnetization(1) =   5.3846153846d-01
  !starting_magnetization(3) =   1.00d-01
/

  conv_thr =   1.80d-12
  electron_maxstep = 500
  mixing_beta =   0.4
/

   ion_dynamics = 'bfgs'
!!ion_dynamics='damp'
/

   !cell_dynamics='damp-w'
   cell_dynamics='bfgs'
/
ATOMIC_SPECIES
Pr 140.90765 Pr.pbe-spdfn-kjpaw_psl.1.0.0.UPF
O  15.9994 O.pbe-n-kjpaw_psl.1.0.0.UPF
S  32.065 S.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
Pr0.32636312140.32636312140.6527262428
Pr0.67363687860.67363687860.3472737572
O 0.14448753850.73612298550.8806105240
O 0.73612298550.14448753850.8806105240
O 0.85551246150.85551246150.1193894760
O 0.26387701450.26387701450.1193894760
O 0.750.250.50
O 0.250.750.50
S 0.000.000.00
K_POINTS automatic
8 8 6 0 0 0

CELL_PARAMETERS (angstrom)
   4.167827013  -0.0   0.0
   -0.0   4.167827013   0.0
   -2.083913507  -2.083913507   7.361906677
HUBBARD (ortho-atomic)
U Pr-4f 1.d-8


   prefix = 'I_42m'
   outdir = './tmp/'
   iverbosity = 1
   nq1 = 2, nq2 = 2, nq3 = 1
   conv_thr_chi = 1.0d-3
   dist_thr = 5.D-3
   alpha_mix(1)=0.1
/

I have already tried to define the values of nr1, nr2, nr3 since I read from 
past forum notices about problems regarding the dense FFT grids; however it did 
not solve the problem. I even attempted to change the pseudopotentials, also 
without successfull outcomes.
I would kindly appreciate any assistance regarding this matter.

Best regards,
Francisca Queirós
Department of Physics and Astronomy
Faculty of Science, University of Porto, Portugal
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Re: [QE-users] File not found when finding pseudopotential in supercomputer

[Daniel Rothchild via users]

Hi Bill,

I don't see any issues with how you're telling QE where to find the
pseudopotentials. I'm not sure what your HPC setup is, but is it possible
that the Scratch/ directory is different on the login nodes vs. the compute
nodes? If you run an interactive job on a compute node, are you able to see
the pseudopotentials in Scratch/? And if so, does it work if you launch
pw.x on the node manually? You could try moving the pseudopotential files
to the same directory as the input file and change pseudo_dir in
N-graphene.in to be './'

Otherwise, I'm not sure what the issue might be. I'm not familiar with
gerun, but maybe you could just run mpirun directly in your submission
script instead?

Daniel Rothchild

On Sat, Jun 1, 2024 at 5:40 PM Guo, Mr Yiming (Bill) Guo <
yiming.guo...@ucl.ac.uk> wrote:

> Dear QE Expert,
>
> I am a new user of Quantum Espresso and I am currently running my
> calculations on a supercomputer. However, I have encountered an issue where
> I keep receiving the following error message:
>
>   file
> /home/ucecuof/Scratch/pseudo/Forpractice/C.pbe-n-kjpaw_psl.1.0.0.UPF not
> found
>
> I am certain that the UPF file is located in the specified directory.
>
> I am not sure if there is an issue with the file itself or if there is an
> error in my script.
>
> Below, I have included the relevant file and script. Could you kindly
> assist me in identifying the problem?
>
> Input File: N-graphene.in
>
> Submission Script: Job_QE
>
> Crash file: Crash
>
> Error File: For-JOB-QE.e148225
>
> I would greatly appreciate your guidance on resolving this issue.
>
> Thank you for your assistance.
>
> Best regards,
> Bill(Yiming) Guo
>
>
>
> ___
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
>
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[QE-users] File not found when finding pseudopotential in supercomputer

[Guo, Mr Yiming (Bill) Guo]

Dear QE Expert,

I am a new user of Quantum Espresso and I am currently running my calculations 
on a supercomputer. However, I have encountered an issue where I keep receiving 
the following error message:

  file /home/ucecuof/Scratch/pseudo/Forpractice/C.pbe-n-kjpaw_psl.1.0.0.UPF not 
found

I am certain that the UPF file is located in the specified directory.
[cid:769c8a2b-c370-40a0-b50a-4780f8e3e298]

I am not sure if there is an issue with the file itself or if there is an error 
in my script.

Below, I have included the relevant file and script. Could you kindly assist me 
in identifying the problem?

Input File: N-graphene.in

Submission Script: Job_QE

Crash file: Crash

Error File: For-JOB-QE.e148225

I would greatly appreciate your guidance on resolving this issue.

Thank you for your assistance.

Best regards,
Bill(Yiming) Guo





CRASH
Description: CRASH


For-JOB-QE.e148225
Description: For-JOB-QE.e148225


Job_QE
Description: Job_QE


N-graphene.in
Description: N-graphene.in
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Re: [QE-users] Error with QE-7.3

[H. BOUAFIA]

Dear Daniel Rothchild
Thank you very much, with your help the error was fixed.


sincerely


De : Daniel Rothchild 
Envoyé : lundi 27 mai 2024 12:04
À : Quantum ESPRESSO users Forum ; 
hamza_boua...@hotmail.com 
Objet : Re: [QE-users] Error with QE-7.3

I've also run into this issue, and for me the problem is described and fixed in 
this commit: 
https://gitlab.com/QEF/q-e/-/commit/c5cfcd9f9cc82e6d7da3329311eeecbc89504415. I 
was able to fix the error in 7.3 by simply changing maxl in the two files 
modified by that commit.

Daniel Rothchild

On Mon, May 27, 2024 at 3:39 AM H. BOUAFIA 
mailto:hamza_boua...@hotmail.com>> wrote:
hi,
for a spin polarized calculation, the same calculation was started with two 
versions of QE which were compiled with the same options on the same PC, with 
qe-7.2 the calculation works without problem but with version 7.3 it gives this 
error message:

%%
 Error in routine  ylmr2 (15):
 l too large, or wrong number of Ylm required
 %%

Sincerely
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Re: [QE-users] calculation stops after bfgs step without writing atom coordinates

[Antonio Cammarata via users]

Hi Kazume,

Il 01. 06. 24 14:10, Kazume NISHIDATE ha scritto:

Hi, Antonio


After few geometric steps, I'll start to reduce the spread gradually
  until zero and decrease the number of bands to speedup the
  calculation.

This may be the origin of your problem.
You should go back to your previous setting.

Which problem do you refer to exactly? The memory problem?


my last comment:
  You should not apply 'peculiar setting' until you can fully
  understand what you are doing.


Can you please be more precise? This would help me to understand what I 
am missing here. If you refer to the reduction of the number of bands, 
of course, I will keep into account the accuracy of the converged 
solution and keep in mind that, depending on the algorithm, the last 
bands (usually 2 unless otherwise specified) are used as a buffer and 
converged with a tolerance larger than that specified in the input. 
Also, the number of bands will be such that few empty bands are present 
above the Fermi level.


Antonio





2024/06/01 19:27、Antonio Cammarata のメール:

Dear Kazume,

thanks for your reply. Yes, I tried the default settings as very first run. 
Since in the first geometric steps I expect a metallic cluster due to the 
unsaturated bonds, I had to use a large gaussian spread; for this, I increased 
the number of empty bands. Since this spread is large, the number of bands is 
still not enough to see null occupation in the last bands. After few geometric 
steps, I'll start to reduce the spread gradually until zero and decrease the 
number of bands to speedup the calculation. I will still need a couple of empty 
bands to have an idea of the band gap about the Fermi level.

Antonio

Il 31. 05. 24 14:37, Kazume NISHIDATE ha scritto:

Hi, Antonio

a note from the manual:
-
nbnd INTEGER
Default: for an insulator, nbnd = number of valence bands (nbnd = # of 
electrons /2);
for a metal, 20% more (minimum 4 more)


https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm277

You should try to use the default setting as much as possible
for first. It is a best way to untangle a confused problem.


good luck




2024/05/31 20:07、Antonio Cammarata via users 
のメール:

1. Yes, once the bulk structure is truncated, the dangling bonds have the 
effect to close the gap; so in the first steps of the optimisation I expect the 
system to be metallic until surface reconstruction occurs. I'll reduce it 
during the relaxation.

2. Yes, because the structure in the input is obtained by truncating the 
periodic bulk and atoms are not at the equilibrium yet.

Can you please advide on how to solve the memory issue and to provide optimal 
parallel parameters?

Thanks a lot in advance

西館数芽
Kazume NISHIDATE Ph.D

Department of Systems Innovation Engineering,
Graduate School of Science and Engineering, Iwate University
4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
Phone:+81-19-621-6391
kazume.nishid...@gmail.com, nisid...@iwate-u.ac.jp
https://sites.google.com/site/nisidatelab/


--
___
Antonio Cammarata, PhD in Physics
Associate Professor in Applied Physics
Advanced Materials Group
Department of Control Engineering - KN:G-204
Faculty of Electrical Engineering
Czech Technical University in Prague
Karlovo Náměstí, 13
121 35, Prague 2, Czech Republic
Phone: +420 224 35 5711
Fax:   +420 224 91 8646
ORCID: orcid.org/-0002-5691-0682
ResercherID: A-4883-2014


西館数芽
Kazume NISHIDATE Ph.D

Department of Systems Innovation Engineering,
Graduate School of Science and Engineering, Iwate University
4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
Phone:+81-19-621-6391
kazume.nishid...@gmail.com, nisid...@iwate-u.ac.jp
https://sites.google.com/site/nisidatelab/


--
___
Antonio Cammarata, PhD in Physics
Associate Professor in Applied Physics
Advanced Materials Group
Department of Control Engineering - KN:G-204
Faculty of Electrical Engineering
Czech Technical University in Prague
Karlovo Náměstí, 13
121 35, Prague 2, Czech Republic
Phone: +420 224 35 5711
Fax:   +420 224 91 8646
ORCID: orcid.org/-0002-5691-0682
ResercherID: A-4883-2014

___
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people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
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users mailing list users@lists.quantum-espresso.org
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Re: [QE-users] calculation stops after bfgs step without writing atom coordinates

[Kazume NISHIDATE]

Hi, Antonio

> After few geometric steps, I'll start to reduce the spread gradually
>  until zero and decrease the number of bands to speedup the
>  calculation.

This may be the origin of your problem.
You should go back to your previous setting.

my last comment:
 You should not apply 'peculiar setting' until you can fully
 understand what you are doing.


> 2024/06/01 19:27、Antonio Cammarata のメール:
> 
> Dear Kazume,
> 
> thanks for your reply. Yes, I tried the default settings as very first run. 
> Since in the first geometric steps I expect a metallic cluster due to the 
> unsaturated bonds, I had to use a large gaussian spread; for this, I 
> increased the number of empty bands. Since this spread is large, the number 
> of bands is still not enough to see null occupation in the last bands. After 
> few geometric steps, I'll start to reduce the spread gradually until zero and 
> decrease the number of bands to speedup the calculation. I will still need a 
> couple of empty bands to have an idea of the band gap about the Fermi level.
> 
> Antonio
> 
> Il 31. 05. 24 14:37, Kazume NISHIDATE ha scritto:
>> Hi, Antonio
>> 
>> a note from the manual:
>> -
>> nbnd INTEGER
>> Default: for an insulator, nbnd = number of valence bands (nbnd = # of 
>> electrons /2);
>> for a metal, 20% more (minimum 4 more)
>> 
>> 
>> https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm277
>> 
>> You should try to use the default setting as much as possible
>> for first. It is a best way to untangle a confused problem.
>> 
>> 
>> good luck
>> 
>> 
>> 
>>> 2024/05/31 20:07、Antonio Cammarata via users 
>>> のメール:
>>> 
>>> 1. Yes, once the bulk structure is truncated, the dangling bonds have the 
>>> effect to close the gap; so in the first steps of the optimisation I expect 
>>> the system to be metallic until surface reconstruction occurs. I'll reduce 
>>> it during the relaxation.
>>> 
>>> 2. Yes, because the structure in the input is obtained by truncating the 
>>> periodic bulk and atoms are not at the equilibrium yet.
>>> 
>>> Can you please advide on how to solve the memory issue and to provide 
>>> optimal parallel parameters?
>>> 
>>> Thanks a lot in advance
>> 
>> 西館数芽
>> Kazume NISHIDATE Ph.D
>> 
>> Department of Systems Innovation Engineering,
>> Graduate School of Science and Engineering, Iwate University
>> 4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
>> Phone:+81-19-621-6391
>> kazume.nishid...@gmail.com, nisid...@iwate-u.ac.jp
>> https://sites.google.com/site/nisidatelab/
>> 
> -- 
> ___
> Antonio Cammarata, PhD in Physics
> Associate Professor in Applied Physics
> Advanced Materials Group
> Department of Control Engineering - KN:G-204
> Faculty of Electrical Engineering
> Czech Technical University in Prague
> Karlovo Náměstí, 13
> 121 35, Prague 2, Czech Republic
> Phone: +420 224 35 5711
> Fax:   +420 224 91 8646
> ORCID: orcid.org/-0002-5691-0682
> ResercherID: A-4883-2014
> 

西館数芽
Kazume NISHIDATE Ph.D

Department of Systems Innovation Engineering,
Graduate School of Science and Engineering, Iwate University
4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
Phone:+81-19-621-6391
kazume.nishid...@gmail.com, nisid...@iwate-u.ac.jp
https://sites.google.com/site/nisidatelab/

___
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people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
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Re: [QE-users] calculation stops after bfgs step without writing atom coordinates

[Antonio Cammarata via users]

Dear Daniel,

thanks for your advice. I am new to QE and I didn't know about the gamma 
option. I guess that it uses only real variables, that's why it should 
halve the CPU and memory requirements. I wonder if there exists a gamma 
version of the pw.x executable which can be obtained by suitable 
settings in the makefile. With the gamma option you suggested I managed 
to run the calculation with 512 atoms.


Antonio

Il 31. 05. 24 9:13, Daniel Rothchild ha scritto:
Also, you said you're doing a gamma-only calculation, but I don't see 
the line "gamma-point specific algorithms are used" in your output 
file, which suggests you may be manually specifying a 1x1x1 kpoint 
grid instead of using "K_POINTS gamma". The latter roughly halves CPU 
and memory requirements compared to the former 
(https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1528)


Daniel Rothchild

On Thu, May 30, 2024 at 11:59 PM Kazume NISHIDATE 
 wrote:


Dear Antonio Cammarata

Did you set an ‘artificial number’ for the number of bands (nbnd)?

In your output file, the energy of the top four bands are
    -3.4287  -3.4224  -3.4224  -3.4063

While the Fermi energy is    -3.2274 ev.

Then the occupation numbers at the top four bands are
     0.8144   0.8074   0.8074   0.7882

This means that the system has no conduction bands.
Wrong setting.

Do not specify the nbnd and just use the default setting.



> 2024/05/30 16:02、Antonio Cammarata via users
のメール:
>
> Dear all,
>
> I am using PWSCF v.7.3 compiled with GCC 13.2.0 and scalapack on
3 nodes using 32 cores per node, where each node has 256 GB RAM.
The system is a cluster of 512 Si atoms, so only the gamma point
is used. After the scf, forces on atoms are written but then the
calculation stops without writing the new atomic positions.
Please, attached you find the output in the case more details are
needed. Could you suggest some optimal parameters for the
parallelization (for the input and the command line) to avoid the
memory issue? I guess that this would help to solve also this issue
>
>
https://www.mail-archive.com/users@lists.quantum-espresso.org/msg44394.html
>
> Thanks a lot in advance for your kind help.
>
> Antonio
>
> --
> ___
> doc. Antonio Cammarata, PhD in Physics
> Associate Professor in Applied Physics
> Advanced Materials Group
> Department of Control Engineering - KN:G-204
> Faculty of Electrical Engineering
> Czech Technical University in Prague
> Karlovo Náměstí, 13
> 121 35, Prague 2, Czech Republic
> Phone: +420 224 35 5711
> Fax:   +420 224 91 8646
> ORCID: orcid.org/-0002-5691-0682

> WoS ResearcherID: A-4883-2014
> ___
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu
)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users


西館数芽
Kazume NISHIDATE Ph.D

Department of Systems Innovation Engineering,
Graduate School of Science and Engineering, Iwate University
4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
Phone:+81-19-621-6391
kazume.nishid...@gmail.com, nisid...@iwate-u.ac.jp
https://sites.google.com/site/nisidatelab/

___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu
)
users mailing list users@lists.quantum-espresso.org
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--
___
Antonio Cammarata, PhD in Physics
Associate Professor in Applied Physics
Advanced Materials Group
Department of Control Engineering - KN:G-204
Faculty of Electrical Engineering
Czech Technical University in Prague
Karlovo Náměstí, 13
121 35, Prague 2, Czech Republic
Phone: +420 224 35 5711
Fax:   +420 224 91 8646
ORCID: orcid.org/-0002-5691-0682
ResercherID: A-4883-2014
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns 

Re: [QE-users] calculation stops after bfgs step without writing atom coordinates

[Antonio Cammarata via users]

Dear Kazume,

thanks for your reply. Yes, I tried the default settings as very first 
run. Since in the first geometric steps I expect a metallic cluster due 
to the unsaturated bonds, I had to use a large gaussian spread; for 
this, I increased the number of empty bands. Since this spread is large, 
the number of bands is still not enough to see null occupation in the 
last bands. After few geometric steps, I'll start to reduce the spread 
gradually until zero and decrease the number of bands to speedup the 
calculation. I will still need a couple of empty bands to have an idea 
of the band gap about the Fermi level.


Antonio

Il 31. 05. 24 14:37, Kazume NISHIDATE ha scritto:

Hi, Antonio

a note from the manual:
-
nbnd INTEGER
Default: for an insulator, nbnd = number of valence bands (nbnd = # of 
electrons /2);
for a metal, 20% more (minimum 4 more)


https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm277

You should try to use the default setting as much as possible
for first. It is a best way to untangle a confused problem.


good luck




2024/05/31 20:07、Antonio Cammarata via users 
のメール:

1. Yes, once the bulk structure is truncated, the dangling bonds have the 
effect to close the gap; so in the first steps of the optimisation I expect the 
system to be metallic until surface reconstruction occurs. I'll reduce it 
during the relaxation.

2. Yes, because the structure in the input is obtained by truncating the 
periodic bulk and atoms are not at the equilibrium yet.

Can you please advide on how to solve the memory issue and to provide optimal 
parallel parameters?

Thanks a lot in advance


西館数芽
Kazume NISHIDATE Ph.D

Department of Systems Innovation Engineering,
Graduate School of Science and Engineering, Iwate University
4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
Phone:+81-19-621-6391
kazume.nishid...@gmail.com, nisid...@iwate-u.ac.jp
https://sites.google.com/site/nisidatelab/


--
___
Antonio Cammarata, PhD in Physics
Associate Professor in Applied Physics
Advanced Materials Group
Department of Control Engineering - KN:G-204
Faculty of Electrical Engineering
Czech Technical University in Prague
Karlovo Náměstí, 13
121 35, Prague 2, Czech Republic
Phone: +420 224 35 5711
Fax:   +420 224 91 8646
ORCID: orcid.org/-0002-5691-0682
ResercherID: A-4883-2014

___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
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users mailing list users@lists.quantum-espresso.org
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[QE-users] scf calculation 'killed' in the terminal with no error message in the output file.

[Dr. Pabitra Mandal]

I was running scf calculation and the calculation was stopped without any
error message in the output file. The calculation stopped with a message,
"killed" in the terminal. My aim is to perform an 'epsilon' calculation. I
am doing it on my laptop with RAM = 6 GB. Please see the
input file:
--

calculation   = "scf"
title='SiCGeC'
prefix='SiCGeC'
outdir= './tmp'
pseudo_dir= './pseudo'
restart_mode  = "from_scratch"
/


ibrav = 0
ecutrho = 260.0
ecutwfc = 65.0
nat = 16
ntyp= 3
nosym=.true.
nbnd= 100
/


conv_thr = 1e-06
electron_maxstep = 750
mixing_beta  = 4.0e-01
startingpot  = "atomic"
startingwfc  = "atomic+random"
/

CELL_PARAMETERS (angstrom)
  21.828198595   0.0   0.0
   0.0   3.148371554   0.0
   0.0   0.0  20.0

ATOMIC_SPECIES
C 12.0110C.UPF
Si28.0855Si.UPF
Ge72.6400Ge.UPF

ATOMIC_POSITIONS (angstrom)
C 0.94554869841.5741857773   10.00
Si1.80494993710.00   10.00
C 3.58700320880.00   10.00
Si4.45252086121.5741857773   10.00
C 6.23441548941.5741857773   10.00
Si7.09989159090.00   10.00
C 8.88155497450.00   10.00
Si9.74326959631.5741857773   10.00
C11.51659558541.5741857773   10.00
Ge   12.47689384300.00   10.00
C14.33118854160.00   10.00
Ge   15.28634113991.5741857773   10.00
C17.14094436371.5741857773   10.00
Ge   18.09603793840.00   10.00
C19.95073615090.00   10.00
Ge   20.90843487321.5741857773   10.00

K_POINTS tpiba
112
0.125 0.1238066 0.5457047 0.008928571
0.375 0.1238066 0.5457047 0.008928571
0.625 0.1238066 0.5457047 0.008928571
0.875 0.1238066 0.5457047 0.008928571
0.125 0.3714199 0.5457047 0.008928571
0.375 0.3714199 0.5457047 0.008928571
0.625 0.3714199 0.5457047 0.008928571
0.875 0.3714199 0.5457047 0.008928571
0.125 0.6190332 0.5457047 0.008928571
0.375 0.6190332 0.5457047 0.008928571
0.625 0.6190332 0.5457047 0.008928571
0.875 0.6190332 0.5457047 0.008928571
0.125 0.8666465 0.5457047 0.008928571
0.375 0.8666465 0.5457047 0.008928571
0.625 0.8666465 0.5457047 0.008928571
0.875 0.8666465 0.5457047 0.008928571
0.125 1.1142598 0.5457047 0.008928571
0.375 1.1142598 0.5457047 0.008928571
0.625 1.1142598 0.5457047 0.008928571
0.875 1.1142598 0.5457047 0.008928571
0.125 1.3618730 0.5457047 0.008928571
0.375 1.3618730 0.5457047 0.008928571
0.625 1.3618730 0.5457047 0.008928571
0.875 1.3618730 0.5457047 0.008928571
0.125 1.6094863 0.5457047 0.008928571
0.375 1.6094863 0.5457047 0.008928571
0.625 1.6094863 0.5457047 0.008928571
0.875 1.6094863 0.5457047 0.008928571
0.125 1.8570996 0.5457047 0.008928571
0.375 1.8570996 0.5457047 0.008928571
0.625 1.8570996 0.5457047 0.008928571
0.875 1.8570996 0.5457047 0.008928571
0.125 2.1047129 0.5457047 0.008928571
0.375 2.1047129 0.5457047 0.008928571
0.625 2.1047129 0.5457047 0.008928571
0.875 2.1047129 0.5457047 0.008928571
0.125 2.3523261 0.5457047 0.008928571
0.375 2.3523261 0.5457047 0.008928571
0.625 2.3523261 0.5457047 0.008928571
0.875 2.3523261 0.5457047 0.008928571
0.125 2.5999394 0.5457047 0.008928571
0.375 2.5999394 0.5457047 0.008928571
0.625 2.5999394 0.5457047 0.008928571
0.875 2.5999394 0.5457047 0.008928571
0.125 2.8475527 0.5457047 0.008928571
0.375 2.8475527 0.5457047 0.008928571
0.625 2.8475527 0.5457047 0.008928571
0.875 2.8475527 0.5457047 0.008928571
0.125 3.0951660 0.5457047 0.008928571
0.375 3.0951660 0.5457047 0.008928571
0.625 3.0951660 0.5457047 0.008928571
0.875 3.0951660 0.5457047 0.008928571
0.125 3.3427793 0.5457047 0.008928571
0.375 3.3427793 0.5457047 0.008928571
0.625 3.3427793 0.5457047 0.008928571
0.875 3.3427793 0.5457047 0.008928571
0.125 3.5903925 0.5457047 0.008928571
0.375 3.5903925 0.5457047 0.008928571
0.625 3.5903925 0.5457047 0.008928571
0.875 3.5903925 0.5457047 0.008928571
0.125 3.8380058 0.5457047 0.008928571
0.375 3.8380058 0.5457047 0.008928571
0.625 3.8380058 0.5457047 0.008928571
0.875 3.8380058 0.5457047 0.008928571
0.125 4.0856191 0.5457047 0.008928571
0.375 4.0856191 0.5457047 0.008928571
0.625 4.0856191 0.5457047 0.008928571
0.875 4.0856191 

Re: [QE-users] calculation stops after bfgs step without writing atom coordinates

[Kazume NISHIDATE]

Hi, Antonio

a note from the manual:
-
nbnd INTEGER
Default: for an insulator, nbnd = number of valence bands (nbnd = # of 
electrons /2);
for a metal, 20% more (minimum 4 more)


https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm277

You should try to use the default setting as much as possible
for first. It is a best way to untangle a confused problem.


good luck 



> 2024/05/31 20:07、Antonio Cammarata via users 
> のメール:
> 
> 1. Yes, once the bulk structure is truncated, the dangling bonds have the 
> effect to close the gap; so in the first steps of the optimisation I expect 
> the system to be metallic until surface reconstruction occurs. I'll reduce it 
> during the relaxation.
> 
> 2. Yes, because the structure in the input is obtained by truncating the 
> periodic bulk and atoms are not at the equilibrium yet.
> 
> Can you please advide on how to solve the memory issue and to provide optimal 
> parallel parameters?
> 
> Thanks a lot in advance


西館数芽
Kazume NISHIDATE Ph.D

Department of Systems Innovation Engineering,
Graduate School of Science and Engineering, Iwate University
4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
Phone:+81-19-621-6391
kazume.nishid...@gmail.com, nisid...@iwate-u.ac.jp
https://sites.google.com/site/nisidatelab/

___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] calculation stops after bfgs step without writing atom coordinates

[Antonio Cammarata via users]

1. Yes, once the bulk structure is truncated, the dangling bonds have  
the effect to close the gap; so in the first steps of the optimisation  
I expect the system to be metallic until surface reconstruction  
occurs. I'll reduce it during the relaxation.


2. Yes, because the structure in the input is obtained by truncating  
the periodic bulk and atoms are not at the equilibrium yet.


Can you please advide on how to solve the memory issue and to provide  
optimal parallel parameters?


Thanks a lot in advance

Antonio



Vahid Askarpour  ha scritto:


1. You are using FD smearing of 0.01Ry. Are you expecting a metallic silicon?

2. Forces on the atoms are large. Are you sure your supercell is  
generated correctly?


Cheers,
Vahid

Vahid Askarpour
Department of Physics
Dalhousie University
Halifax, NS
CANADA

On May 31, 2024, at 4:13 AM, Daniel Rothchild via users  
 wrote:


CAUTION: The Sender of this email is not from within Dalhousie.
Also, you said you're doing a gamma-only calculation, but I don't  
see the line "gamma-point specific algorithms are used" in your  
output file, which suggests you may be manually specifying a 1x1x1  
kpoint grid instead of using "K_POINTS gamma". The latter roughly  
halves CPU and memory requirements compared to the former  
(https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1528)


Daniel Rothchild

On Thu, May 30, 2024 at 11:59 PM Kazume NISHIDATE  
mailto:nisid...@iwate-u.ac.jp>> wrote:

Dear Antonio Cammarata

Did you set an ‘artificial number’ for the number of bands (nbnd)?

In your output file, the energy of the top four bands are
-3.4287  -3.4224  -3.4224  -3.4063

While the Fermi energy is-3.2274 ev.

Then the occupation numbers at the top four bands are
 0.8144   0.8074   0.8074   0.7882

This means that the system has no conduction bands.
Wrong setting.

Do not specify the nbnd and just use the default setting.



2024/05/30 16:02、Antonio Cammarata via users  
mailto:users@lists.quantum-espresso.org>>のメール:


Dear all,

I am using PWSCF v.7.3 compiled with GCC 13.2.0 and scalapack on 3  
nodes using 32 cores per node, where each node has 256 GB RAM. The  
system is a cluster of 512 Si atoms, so only the gamma point is  
used. After the scf, forces on atoms are written but then the  
calculation stops without writing the new atomic positions. Please,  
attached you find the output in the case more details are needed.  
Could you suggest some optimal parameters for the parallelization  
(for the input and the command line) to avoid the memory issue? I  
guess that this would help to solve also this issue


https://www.mail-archive.com/users@lists.quantum-espresso.org/msg44394.html

Thanks a lot in advance for your kind help.

Antonio

--
___
doc. Antonio Cammarata, PhD in Physics
Associate Professor in Applied Physics
Advanced Materials Group
Department of Control Engineering - KN:G-204
Faculty of Electrical Engineering
Czech Technical University in Prague
Karlovo Náměstí, 13
121 35, Prague 2, Czech Republic
Phone: +420 224 35 5711
Fax:   +420 224 91 8646
ORCID: orcid.org/-0002-5691-0682
WoS ResearcherID: A-4883-2014
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX  
(www.max-centre.eu)
users mailing list  
users@lists.quantum-espresso.org

https://lists.quantum-espresso.org/mailman/listinfo/users



西館数芽
Kazume NISHIDATE Ph.D

Department of Systems Innovation Engineering,
Graduate School of Science and Engineering, Iwate University
4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
Phone:+81-19-621-6391
kazume.nishid...@gmail.com,  
nisid...@iwate-u.ac.jp

https://sites.google.com/site/nisidatelab/

___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX  
(www.max-centre.eu)
users mailing list  
users@lists.quantum-espresso.org

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___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military 

Re: [QE-users] calculation stops after bfgs step without writing atom coordinates

[Vahid Askarpour]

1. You are using FD smearing of 0.01Ry. Are you expecting a metallic silicon?

2. Forces on the atoms are large. Are you sure your supercell is generated 
correctly?

Cheers,
Vahid

Vahid Askarpour
Department of Physics
Dalhousie University
Halifax, NS
CANADA

On May 31, 2024, at 4:13 AM, Daniel Rothchild via users 
 wrote:

CAUTION: The Sender of this email is not from within Dalhousie.
Also, you said you're doing a gamma-only calculation, but I don't see the line 
"gamma-point specific algorithms are used" in your output file, which suggests 
you may be manually specifying a 1x1x1 kpoint grid instead of using "K_POINTS 
gamma". The latter roughly halves CPU and memory requirements compared to the 
former (https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1528)

Daniel Rothchild

On Thu, May 30, 2024 at 11:59 PM Kazume NISHIDATE 
mailto:nisid...@iwate-u.ac.jp>> wrote:
Dear Antonio Cammarata

Did you set an ‘artificial number’ for the number of bands (nbnd)?

In your output file, the energy of the top four bands are
-3.4287  -3.4224  -3.4224  -3.4063

While the Fermi energy is-3.2274 ev.

Then the occupation numbers at the top four bands are
 0.8144   0.8074   0.8074   0.7882

This means that the system has no conduction bands.
Wrong setting.

Do not specify the nbnd and just use the default setting.



> 2024/05/30 16:02、Antonio Cammarata via users 
> mailto:users@lists.quantum-espresso.org>>のメール:
>
> Dear all,
>
> I am using PWSCF v.7.3 compiled with GCC 13.2.0 and scalapack on 3 nodes 
> using 32 cores per node, where each node has 256 GB RAM. The system is a 
> cluster of 512 Si atoms, so only the gamma point is used. After the scf, 
> forces on atoms are written but then the calculation stops without writing 
> the new atomic positions. Please, attached you find the output in the case 
> more details are needed. Could you suggest some optimal parameters for the 
> parallelization (for the input and the command line) to avoid the memory 
> issue? I guess that this would help to solve also this issue
>
> https://www.mail-archive.com/users@lists.quantum-espresso.org/msg44394.html
>
> Thanks a lot in advance for your kind help.
>
> Antonio
>
> --
> ___
> doc. Antonio Cammarata, PhD in Physics
> Associate Professor in Applied Physics
> Advanced Materials Group
> Department of Control Engineering - KN:G-204
> Faculty of Electrical Engineering
> Czech Technical University in Prague
> Karlovo Náměstí, 13
> 121 35, Prague 2, Czech Republic
> Phone: +420 224 35 5711
> Fax:   +420 224 91 8646
> ORCID: orcid.org/-0002-5691-0682
> WoS ResearcherID: A-4883-2014
> ___
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> ___
> Quantum ESPRESSO is supported by MaX 
> (www.max-centre.eu)
> users mailing list 
> users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users


西館数芽
Kazume NISHIDATE Ph.D

Department of Systems Innovation Engineering,
Graduate School of Science and Engineering, Iwate University
4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
Phone:+81-19-621-6391
kazume.nishid...@gmail.com, 
nisid...@iwate-u.ac.jp
https://sites.google.com/site/nisidatelab/

___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX 
(www.max-centre.eu)
users mailing list 
users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX 
(www.max-centre.eu)
users mailing list 
users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

___
The Quantum ESPRESSO community stands by the Ukrainian

Re: [QE-users] calculation stops after bfgs step without writing atom coordinates

[Daniel Rothchild via users]

Also, you said you're doing a gamma-only calculation, but I don't see the
line "gamma-point specific algorithms are used" in your output file, which
suggests you may be manually specifying a 1x1x1 kpoint grid instead of
using "K_POINTS gamma". The latter roughly halves CPU and memory
requirements compared to the former (
https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1528)

Daniel Rothchild

On Thu, May 30, 2024 at 11:59 PM Kazume NISHIDATE 
wrote:

> Dear Antonio Cammarata
>
> Did you set an ‘artificial number’ for the number of bands (nbnd)?
>
> In your output file, the energy of the top four bands are
> -3.4287  -3.4224  -3.4224  -3.4063
>
> While the Fermi energy is-3.2274 ev.
>
> Then the occupation numbers at the top four bands are
>  0.8144   0.8074   0.8074   0.7882
>
> This means that the system has no conduction bands.
> Wrong setting.
>
> Do not specify the nbnd and just use the default setting.
>
>
>
> > 2024/05/30 16:02、Antonio Cammarata via users <
> users@lists.quantum-espresso.org>のメール:
> >
> > Dear all,
> >
> > I am using PWSCF v.7.3 compiled with GCC 13.2.0 and scalapack on 3 nodes
> using 32 cores per node, where each node has 256 GB RAM. The system is a
> cluster of 512 Si atoms, so only the gamma point is used. After the scf,
> forces on atoms are written but then the calculation stops without writing
> the new atomic positions. Please, attached you find the output in the case
> more details are needed. Could you suggest some optimal parameters for the
> parallelization (for the input and the command line) to avoid the memory
> issue? I guess that this would help to solve also this issue
> >
> >
> https://www.mail-archive.com/users@lists.quantum-espresso.org/msg44394.html
> >
> > Thanks a lot in advance for your kind help.
> >
> > Antonio
> >
> > --
> > ___
> > doc. Antonio Cammarata, PhD in Physics
> > Associate Professor in Applied Physics
> > Advanced Materials Group
> > Department of Control Engineering - KN:G-204
> > Faculty of Electrical Engineering
> > Czech Technical University in Prague
> > Karlovo Náměstí, 13
> > 121 35, Prague 2, Czech Republic
> > Phone: +420 224 35 5711
> > Fax:   +420 224 91 8646
> > ORCID: orcid.org/-0002-5691-0682
> > WoS ResearcherID: A-4883-2014
> > ___
> > The Quantum ESPRESSO community stands by the Ukrainian
> > people and expresses its concerns about the devastating
> > effects that the Russian military offensive has on their
> > country and on the free and peaceful scientific, cultural,
> > and economic cooperation amongst peoples
> > ___
> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> > users mailing list users@lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
> 西館数芽
> Kazume NISHIDATE Ph.D
>
> Department of Systems Innovation Engineering,
> Graduate School of Science and Engineering, Iwate University
> 4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
> Phone:+81-19-621-6391
> kazume.nishid...@gmail.com, nisid...@iwate-u.ac.jp
> https://sites.google.com/site/nisidatelab/
>
> ___
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] calculation stops after bfgs step without writing atom coordinates

[Kazume NISHIDATE]

Dear Antonio Cammarata

Did you set an ‘artificial number’ for the number of bands (nbnd)?

In your output file, the energy of the top four bands are
-3.4287  -3.4224  -3.4224  -3.4063

While the Fermi energy is-3.2274 ev.

Then the occupation numbers at the top four bands are
 0.8144   0.8074   0.8074   0.7882

This means that the system has no conduction bands.
Wrong setting.

Do not specify the nbnd and just use the default setting.



> 2024/05/30 16:02、Antonio Cammarata via users 
> のメール:
> 
> Dear all,
> 
> I am using PWSCF v.7.3 compiled with GCC 13.2.0 and scalapack on 3 nodes 
> using 32 cores per node, where each node has 256 GB RAM. The system is a 
> cluster of 512 Si atoms, so only the gamma point is used. After the scf, 
> forces on atoms are written but then the calculation stops without writing 
> the new atomic positions. Please, attached you find the output in the case 
> more details are needed. Could you suggest some optimal parameters for the 
> parallelization (for the input and the command line) to avoid the memory 
> issue? I guess that this would help to solve also this issue
> 
> https://www.mail-archive.com/users@lists.quantum-espresso.org/msg44394.html
> 
> Thanks a lot in advance for your kind help.
> 
> Antonio
> 
> -- 
> ___
> doc. Antonio Cammarata, PhD in Physics
> Associate Professor in Applied Physics
> Advanced Materials Group
> Department of Control Engineering - KN:G-204
> Faculty of Electrical Engineering
> Czech Technical University in Prague
> Karlovo Náměstí, 13
> 121 35, Prague 2, Czech Republic
> Phone: +420 224 35 5711
> Fax:   +420 224 91 8646
> ORCID: orcid.org/-0002-5691-0682
> WoS ResearcherID: A-4883-2014
> ___
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users


西館数芽
Kazume NISHIDATE Ph.D

Department of Systems Innovation Engineering,
Graduate School of Science and Engineering, Iwate University
4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
Phone:+81-19-621-6391
kazume.nishid...@gmail.com, nisid...@iwate-u.ac.jp
https://sites.google.com/site/nisidatelab/

___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] [SPAM] parallel parameter in qe

[Daniel Rothchild via users]

Have you checked out the documentation on parallelism? There are some
pointers there on how to set parallelization flags:
https://www.quantum-espresso.org/Doc/user_guide/node17.html. If you're
still not sure after reading that, you might try asking a more specific
question, including what you've already tried, and also including
information about what kind of system you're running on (HPC, on-prem,
cloud), how many nodes you have, how many physical cores per node, etc.

Daniel Rothchild

On Wed, May 29, 2024 at 7:08 AM Marin via users <
users@lists.quantum-espresso.org> wrote:

> Dear all,
> I'm currently trying to calculate the 'scf' of a supercell with 100 atom
> using the k-points of 2*2*1.
> How should I set the parallel parameters for submitting tasks to save time
> as much as possible?
> Thanks for your help!
>
>
> ___
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

[QE-users] [SPAM] parallel parameter in qe

[Marin via users]

Dear all,
I'm currently trying to calculate the 'scf' of a supercell with 100 atom using 
the k-points of 2*2*1.
How should I set the parallel parameters for submitting tasks to save time as 
much as possible?
Thanks for your help!___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

[QE-users] How to plot temperature dependent Phonon dispersion using Quantum Espresso

[Md. Jahid Hasan Sagor]

Hi Dear Expert,

Would someone please suggest me how can I plot temperature dependent phonon
dispersion using Quantum Espresso? The paper (10.48550/arXiv.2211.15571)
plotted phonon dispersion at different temperatures (Fig 1b) and mentioned
that

*"For phonons, we apply a Temperature Dependent Effective Potential method
(TDEP) that uses all steps in NVT simulations to construct an effective
harmonic force constants (HFCs) that can best describe the potential
landscape at certain T. This effective HFCs then intrinsically includes the
effect of anharmonic phonon-phonon interactions on the phonon frequency and
renormalize the phonon energies. Note that the structure at certain T is
the relaxed structure. Fig. 1(b) presents our calculated phonon dispersions
at a function of temperature using the effective HFCs."*

For me the procedures look difficult as I am not familiar with VASP and
AIMD. I have gone through the TDEP method (
https://tdep-developers.github.io/tdep/) where input files preparation
depends on VASP.

So, Are there any procedures I can follow to plot the temperature dependent
phonon dispersion using Quantum Espresso? I want to share one idea, please
suggest me if it looks OK to you.

   1. Run CPMD in QE (NPT ensemble) and get atomic structure at certain
   Temperature (Temp1)
   2. Relax the atoms positions (pw.x, relax.in). But the cell structure
   would not be relaxed as the structure get from CPMD simulation at the Temp1
   keep same in all of the consecutive runs.
   3. Finally, run ph.x,q2r.x and matdyn.x to get the phonon dispersion at
   the TempT1

The procedures I described above based on QE, are OK to you?

Thank you!

Best

Md J Hasan

PhD Student

Mechanical Engineering

University of Maine
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Re: [QE-users] Constrained DFT with QE

[Nicola Marzari via users]

Dear Giacomo,


not that I know, beyond OS-CDFT. In here 
http://theossrv1.epfl.ch/Main/OxidationStates there is a handwaving 
description on how to implement these things by hand, but you need a 
projection on the manifold of interest, and for that currently the only 
projections afaik are on the Hubbard orbitals (there is ongoing work by 
Iurii Timrov on projections on Wannier functions).


It's not too difficult, overall, but requires a few weeks/months of 
someone strong in el-structure simulations


nicola


On 29/05/2024 13:12, Buccella Giacomo (RSE) wrote:

Dear Users,
I'd like to apply  constrained DFT (CDFT) to compute electronic coupling 
parameter within the framework of Marcus theory to get electron transfer 
rate in polyethylene.
In the work of Goldey et al 
(https://pubs.acs.org/doi/abs/10.1021/acs.jctc.7b00088 
), authors 
clearly affirm that CDFT has been implemented in QE.
However, I really cannot find any reference to CDFT on QE website or 
elsewhere. As long as I know, the only CDFT module available is OS-CDFT, 
which is different and not really suitable to treat polymers.


Can anyone help me out with this?
Thank you so much in advance
Best

Giacomo

*Giacomo Buccella*
/Dipartimento Tecnologie di Trasmissione e Distribuzione/

*Ricerca sul Sistema Energetico - RSE S.p.A.*
Via R. Rubattino 54 - 20134 Milano
www.rse-web.it 
 
 


P Per la tutela dell'ambiente, prima di stampare questa e-mail pensa 
bene se è veramente necessario





RSE SpA ha adottato il Modello Organizzativo ai sensi del
D.Lgs.231/2001, in forza del quale l'assunzione di
obbligazioni da parte della Società avviene con firma di un
procuratore, munito di idonei poteri. RSE adopts a
Compliance Programme under the Italian Law (D.Lgs.231/2001).
According to this RSE Compliance Programme, any commitment
of RSE is taken by the signature of one Representative
granted by a proper Power of Attorney.

Le informazioni contenute in questo messaggio di posta
elettronica sono riservate e confidenziali e ne e' vietata
la diffusione in qualsiasi modo o forma. Qualora Lei non
fosse la persona destinataria del presente messaggio, La
invitiamo a non diffonderlo e ad eliminarlo, dandone
gentilmente comunicazione al mittente. The information
included in this e-mail and any attachments are confidential
and may also be privileged. If you are not the correct
recipient, you are kindly requested to notify the sender
immediately, to cancel it and not to disclose the contents
to any other person.


___
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people and expresses its concerns about the devastating
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country and on the free and peaceful scientific, cultural,
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--
--
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, SNSF
Head, Laboratory for Materials Simulations, Paul Scherrer Institut
Contact info and websites at http://theossrv1.epfl.ch/Main/Contact

___
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[QE-users] Constrained DFT with QE

[Buccella Giacomo (RSE)]

Dear Users,
I'd like to apply  constrained DFT (CDFT) to compute electronic coupling 
parameter within the framework of Marcus theory to get electron transfer rate 
in polyethylene.
In the work of Goldey et al 
(https://pubs.acs.org/doi/abs/10.1021/acs.jctc.7b00088), authors clearly affirm 
that CDFT has been implemented in QE.
However, I really cannot find any reference to CDFT on QE website or elsewhere. 
As long as I know, the only CDFT module available is OS-CDFT, which is 
different and not really suitable to treat polymers.

Can anyone help me out with this?
Thank you so much in advance
Best

Giacomo

Giacomo Buccella
Dipartimento Tecnologie di Trasmissione e Distribuzione

[http://signature.rse-web.it/rse_logo.png]  Ricerca sul 
Sistema Energetico - RSE S.p.A.
Via R. Rubattino 54 - 20134 Milano
www.rse-web.it
[http://signature.rse-web.it/linkedin.png]
 [http://signature.rse-web.it/twitter.png]   
[http://signature.rse-web.it/youtube.png] 


P  Per la tutela dell'ambiente, prima di stampare questa e-mail pensa bene se è 
veramente necessario



RSE SpA ha adottato il Modello Organizzativo ai sensi del D.Lgs.231/2001, in 
forza del quale l'assunzione di obbligazioni da parte della Società avviene con 
firma di un procuratore, munito di idonei poteri. RSE adopts a Compliance 
Programme under the Italian Law (D.Lgs.231/2001). According to this RSE 
Compliance Programme, any commitment of RSE is taken by the signature of one 
Representative granted by a proper Power of Attorney.

Le informazioni contenute in questo messaggio di posta elettronica sono 
riservate e confidenziali e ne e' vietata la diffusione in qualsiasi modo o 
forma. Qualora Lei non fosse la persona destinataria del presente messaggio, La 
invitiamo a non diffonderlo e ad eliminarlo, dandone gentilmente comunicazione 
al mittente. The information included in this e-mail and any attachments are 
confidential and may also be privileged. If you are not the correct recipient, 
you are kindly requested to notify the sender immediately, to cancel it and not 
to disclose the contents to any other person.
___
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people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
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[QE-users] Unit of coordiante of q point in phonon calculation

[Banhi Chatterjee]

Dear all,

I am confused on one point. I want to do phonon calculation at a valley 
point of a hexagonal crystal MoS2 monolayer at the K point. From xcryden 
I get coordiantes of K+ (0.66 -0.33 0.0) and K- (-0.66 
0.33 0.0).
These are in relative units. So in ph.x input file I read the 
co-ordinates need to be given in units of 2pi/alat. So do I need to 
multiply the xcrysden cordinates with the reciprocal lattice vectors and 
use those as cordinates in the ph.x input file? Or I directly give the 
xcrysden relative corordinates and the code does this conversion 
internally?


Another issue is while I get all positive frequencies at the Gamma point 
I systematically get negative frequencies (fisrt 6 modes) at the K 
points. I have relaxed the structure, forces on atoms are less than 
0.1 Ry/au, increased tr2_ph upto d-16, but I continue getting 
negative frequencies at the valley point (first 6 modes). At the valley 
point also imposing the acoustic sum rule makes no sense.

Any suggestions or leads on this matter would be useful.

Thanks and regards

Banhi

---
Dr. Banhi Chatterjee
Post doctoral researcher

On 28.05.2024 12:00, users-requ...@lists.quantum-espresso.org wrote:

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Today's Topics:

   1. Error with QE-7.3 (H. BOUAFIA)
   2. Re: Error with QE-7.3 (Daniel Rothchild)
   3. Error in routine ylmr2 (15): l too large, or wrong number of
  Ylm required (Simon Imanuel Rombauer)
   4. Re: Error in routine ylmr2 (15): l too large, or wrong number
  of Ylm required (Daniel Rothchild)
   5. Re: Error in routine ylmr2 (15): l too large, or wrong number
  of Ylm required (Simon Imanuel Rombauer)


--

Message: 1
Date: Mon, 27 May 2024 10:37:51 +
From: "H. BOUAFIA" 
To: "users@lists.quantum-espresso.org"

Subject: [QE-users] Error with QE-7.3
Message-ID:



Content-Type: text/plain; charset="iso-8859-1"

hi,
for a spin polarized calculation, the same calculation was started with 
two versions of QE which were compiled with the same options on the 
same PC, with qe-7.2 the calculation works without problem but with 
version 7.3 it gives this error message:


%%
 Error in routine  ylmr2 (15):
 l too large, or wrong number of Ylm required
 
%%


Sincerely
-- next part --
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--

Message: 2
Date: Mon, 27 May 2024 04:04:02 -0700
From: Daniel Rothchild 
To: Quantum ESPRESSO users Forum ,
hamza_boua...@hotmail.com
Subject: Re: [QE-users] Error with QE-7.3
Message-ID:

Content-Type: text/plain; charset="utf-8"

I've also run into this issue, and for me the problem is described and
fixed in this commit:
https://gitlab.com/QEF/q-e/-/commit/c5cfcd9f9cc82e6d7da3329311eeecbc89504415.
I was able to fix the error in 7.3 by simply changing maxl in the two 
files

modified by that commit.

Daniel Rothchild

On Mon, May 27, 2024 at 3:39?AM H. BOUAFIA 
wrote:


hi,
for a spin polarized calculation, the same calculation was started 
with
two versions of QE which were compiled with the same options on the 
same
PC, with qe-7.2 the calculation works without problem but with version 
7.3

it gives this error message:


%%
 Error in routine  ylmr2 (15):
 l too large, or wrong number of Ylm required
 %%%
%%%

Sincerely
___
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Re: [QE-users] vdW nonlocal term

[Fabrizio Ferrari Ruffino]

Hello,
'VDW1' is a Van-der-Waals contribution only, in order to get a consistent dft 
you should also add the LDA/GGA terms, for example 'sla+pw+revx+vdw1'.
Regarding the energy graph, I would try a smaller convergence threshold 
(conv_thr) first.
Cheers,
Fabrizio

CNR-IOM

From: users  on behalf of Buckova, 
Nina 
Sent: Tuesday, May 28, 2024 2:18 PM
To: users@lists.quantum-espresso.org 
Subject: [QE-users] vdW nonlocal term


Dear all,


I would like to carry out some SCF calculations using the vdW-df-cx density 
functional with Quantum Espresso and analyze the contributions of the 
semi-local part of the functional (the "sla+pw+cx13" part) and the nonlocal vdW 
term ("vdW1") separately. However, while I can run SCF calculations using 
"input_dft = 'sla+pw+cx13'" without any problem, the calculation using the 
nonlocal term only ("input_dft = 'vdW1'") results in the following error:


 %%
 Error in routine set_dft_from_name (1):
 VDW1: strange dft, please check
 %%

I also considered and tried calculating the nonlocal term by simply carrying 
out an SCF calculation using the full vdW-df-cx functional and then subtracting 
the XC energy obtained for the semi-local part of the functional from the XC 
energy of the full vdW-df-cx functional (full vdW functional XC energy - 
"sla+pw+cx13" only XC energy). However, this results in a nonlocal contribution 
that looks strange. As an illustration of this, I attach a plot showing the 
nonlocal term calculated by the approach described above. The system for which 
I calculated it consisted of two water molecules placed at various distances 
from each other (expressed by the scaling factor). I compared the nonlocal part 
obtained by Quantum Espresso to that obtained using VASP (it's the "Total vdW 
correction in eV" which is printed out automatically in the vasp.out file). 
While the VASP nonlocal correction part decreases smoothly with the decreasing 
distance between the water molecules, the nonlocal term from Quantum Espresso 
decreases less smoothly and much less. This suggests that it is probably not 
correct to calculate the nonlocal vdW term by the method described above.

[cid:cc045084-7643-42c2-9f99-f0216604dd7e]


Please, is it possible to somehow calculate the vdW nonlocal term contribution 
only using Quantum Espresso?

The version of quantum espresso that I'm using is v.7.0.

I send you an example of an expresso.in file that I'm using as well:



   calculation  = 'scf'
   prefix   = 'water_rpbe'
   pseudo_dir   = '/home/nbuckova/sys_admin/qe_pseudo/oncv'
/

   ibrav= 0
   ecutwfc  = 110
   occupations  = 'smearing'
   degauss  = 0.05
   smearing = 'gaussian'
   nspin= 1
   input_dft= 'vdw-df-cx'
   ntyp = 2
   nat  = 6
/

   electron_maxstep = 300
   conv_thr = 1e-06
   diagonalization  = 'cg'
/

/

/

ATOMIC_SPECIES
H 1.008 H_ONCV_PBE-1.2.upf
O 15.999 O_ONCV_PBE-1.2.upf

K_POINTS automatic
1 1 1  0 0 0

CELL_PARAMETERS angstrom
23.4665870870 0.00 0.00
0.00 21.2950707320 0.00
0.00 0.00 21.5115268840

ATOMIC_POSITIONS angstrom
H 10.00 11.2950707320 10.7329347260
H 11.2797142860 10.4904164460 10.7496424390
H 13.4665870870 10.0378329090 11.5115268840
H 13.4622297890 10.00 10.00
O 10.3199971700 10.3922346940 10.7543657020
O 13.0899654720 10.4762129750 10.7454025020



Thank you in advance for your help !


Best regards,


Nina Buckova, phD candidate, Vienna University of Technology

___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
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[QE-users] vdW nonlocal term

[Buckova, Nina]

Dear all,


I would like to carry out some SCF calculations using the vdW-df-cx density 
functional with Quantum Espresso and analyze the contributions of the 
semi-local part of the functional (the "sla+pw+cx13" part) and the nonlocal vdW 
term ("vdW1") separately. However, while I can run SCF calculations using 
"input_dft = 'sla+pw+cx13'" without any problem, the calculation using the 
nonlocal term only ("input_dft = 'vdW1'") results in the following error:


 %%
 Error in routine set_dft_from_name (1):
 VDW1: strange dft, please check
 %%

I also considered and tried calculating the nonlocal term by simply carrying 
out an SCF calculation using the full vdW-df-cx functional and then subtracting 
the XC energy obtained for the semi-local part of the functional from the XC 
energy of the full vdW-df-cx functional (full vdW functional XC energy - 
"sla+pw+cx13" only XC energy). However, this results in a nonlocal contribution 
that looks strange. As an illustration of this, I attach a plot showing the 
nonlocal term calculated by the approach described above. The system for which 
I calculated it consisted of two water molecules placed at various distances 
from each other (expressed by the scaling factor). I compared the nonlocal part 
obtained by Quantum Espresso to that obtained using VASP (it's the "Total vdW 
correction in eV" which is printed out automatically in the vasp.out file). 
While the VASP nonlocal correction part decreases smoothly with the decreasing 
distance between the water molecules, the nonlocal term from Quantum Espresso 
decreases less smoothly and much less. This suggests that it is probably not 
correct to calculate the nonlocal vdW term by the method described above.

[cid:cc045084-7643-42c2-9f99-f0216604dd7e]


Please, is it possible to somehow calculate the vdW nonlocal term contribution 
only using Quantum Espresso?

The version of quantum espresso that I'm using is v.7.0.

I send you an example of an expresso.in file that I'm using as well:



   calculation  = 'scf'
   prefix   = 'water_rpbe'
   pseudo_dir   = '/home/nbuckova/sys_admin/qe_pseudo/oncv'
/

   ibrav= 0
   ecutwfc  = 110
   occupations  = 'smearing'
   degauss  = 0.05
   smearing = 'gaussian'
   nspin= 1
   input_dft= 'vdw-df-cx'
   ntyp = 2
   nat  = 6
/

   electron_maxstep = 300
   conv_thr = 1e-06
   diagonalization  = 'cg'
/

/

/

ATOMIC_SPECIES
H 1.008 H_ONCV_PBE-1.2.upf
O 15.999 O_ONCV_PBE-1.2.upf

K_POINTS automatic
1 1 1  0 0 0

CELL_PARAMETERS angstrom
23.4665870870 0.00 0.00
0.00 21.2950707320 0.00
0.00 0.00 21.5115268840

ATOMIC_POSITIONS angstrom
H 10.00 11.2950707320 10.7329347260
H 11.2797142860 10.4904164460 10.7496424390
H 13.4665870870 10.0378329090 11.5115268840
H 13.4622297890 10.00 10.00
O 10.3199971700 10.3922346940 10.7543657020
O 13.0899654720 10.4762129750 10.7454025020



Thank you in advance for your help !


Best regards,


Nina Buckova, phD candidate, Vienna University of Technology

___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
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Re: [QE-users] Error in routine ylmr2 (15): l too large, or wrong number of Ylm required

[Simon Imanuel Rombauer]

Hello Daniel,

seems like I have missed that, thank you very much, that looks very promising.
Best,
Simon

Am Dienstag, Mai 28, 2024 01:13 CEST, schrieb Daniel Rothchild 
:

> Hi Simon -- there's a thread from ~12 hours ago where someone else
> encountered the same error, and I pointed them to this commit:
> https://gitlab.com/QEF/q-e/-/commit/c5cfcd9f9cc82e6d7da3329311eeecbc895HiHi04415
> .
> Does the fix I proposed in that thread solve your issue?
> 
> Daniel
> 
> On Mon, May 27, 2024 at 7:29 AM Simon Imanuel Rombauer <
> simon.romba...@student.uni-augsburg.de> wrote:
> 
> > Dear QE users,
> >
> > when I run a scf calculation with a given K_POINTS {tpiba} list obtained
> > from kpoints.x, I get the error "Error in routine ylmr2 (15): l too large,
> > or wrong number of Ylm required".
> > My input file reads:
> >
> > 
> >   calculation = 'scf'
> >   outdir = './out/'
> >   prefix = 'LVO_HP'
> >   pseudo_dir = '../pseudo/'
> >   !verbosity = 'high'
> > /
> >
> > 
> >   ecutrho =   720
> >   ecutwfc =   90
> >   ibrav = 8
> >   celldm(1)=10.580262 !a => alat in a.u
> >   celldm(2)=1.445544 !=> b/a
> >   celldm(3)=1.005947 !=> c/a
> >   nat = 20
> >   nspin = 2
> >   ntyp = 4  !4 becasue V1, V2 AFM
> >   nbnd = 90
> >   occupations = 'smearing'
> >   smearing = 'mv'
> >   degauss = 0.005
> >   starting_magnetization(1) =   0.01
> >   starting_magnetization(2) =   0.5
> >   starting_magnetization(3) =   -0.5
> >   starting_magnetization(4) =   0.01
> > /
> >
> > 
> >   conv_thr =   1.0d-08
> >   electron_maxstep = 500
> >   mixing_beta = 0.35
> >   mixing_mode = 'local-TF'
> >   !startingpot = 'file'
> >   !startingwfc = 'file'
> > /
> >
> > ATOMIC_SPECIES
> > La 138.90547 La.paw.z_11.atompaw.wentzcovitch.v1.2_5D_to_4F.upf
> > V1 50.9415 v_pbesol_v1.4.uspp.F.UPF
> > V2 50.9415 v_pbesol_v1.4.uspp.F.UPF
> > O  15.9994 O.pbesol-n-kjpaw_psl.0.1.UPF
> >
> > ATOMIC_POSITIONS {crystal}
> > La   0.0335906495   0.75   0.0054491195
> > La   0.4664093505   0.25   0.5054491195
> > La   0.9664093505   0.25   0.9945508805
> > La   0.5335906495   0.75   0.4945508805
> > V1   0.50   0.00   0.00
> > V1   0.50   0.50   0.00
> > V2   0.00   0.50   0.50
> > V2   0.00   0.00   0.50
> > O0.4820465431   0.75   0.9217317548
> > O0.0179534569   0.25   0.4217317548
> > O0.5179534569   0.25   0.0782682452
> > O0.9820465431   0.75   0.5782682452
> > O0.2827146714   0.9564225097   0.2821094459
> > O0.2172853286   0.0435774903   0.7821094459
> > O0.7172853286   0.4564225097   0.7178905541
> > O0.7827146714   0.5435774903   0.2178905541
> > O0.7172853286   0.0435774903   0.7178905541
> > O0.7827146714   0.9564225097   0.2178905541
> > O0.2827146714   0.5435774903   0.2821094459
> > O0.2172853286   0.4564225097   0.7821094459
> >
> > K_POINTS {tpiba}
> > 18
> > 0.000  0.000  0.000   1.00
> > 0.250  0.000  0.000   2.00
> > 0.500  0.000  0.000   1.00
> > 0.000  0.2305937  0.000   2.00
> > 0.250  0.2305937  0.000   4.00
> > 0.500  0.2305937  0.000   2.00
> > 0.000  0.000  0.2485220   2.00
> > 0.250  0.000  0.2485220   4.00
> > 0.500  0.000  0.2485220   2.00
> > 0.000  0.2305937  0.2485220   4.00
> > 0.250  0.2305937  0.2485220   8.00
> > 0.500  0.2305937  0.2485220   4.00
> > 0.000  0.000  0.4970441   1.00
> > 0.250  0.000  0.4970441   2.00
> > 0.500  0.000  0.4970441   1.00
> > 0.000  0.2305937  0.4970441   2.00
> > 0.250  0.2305937  0.4970441   4.00
> > 0.500  0.2305937  0.4970441   2.00
> >
> > HUBBARD {ortho-atomic}
> > V  La-4f  La-4f1 1   5.0
> > V  La-4f  La-4f2 2   5.0
> > V  La-4f  La-4f3 3   5.0
> > V  La-4f  La-4f4 4   5.0
> > V  V1-3d  V1-3d5 5   2.7
> > V  V1-3d  V1-3d6 6   2.7
> > V  V2-3d  V2-3d7 7   2.7
> > V  V2-3d  V2-3d8 8   2.7
> >
> >
> > The output file:
> >
> >  Program PWSCF v.7.3.1 starts on 27May2024 at 16:12:53
> >
> >  This program is part of the open-source Quantum ESPRESSO suite
> >  for quantum simulation of materials; please cite
> >  "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
> >  "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
> >  "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
> >   URL 

Re: [QE-users] Error in routine ylmr2 (15): l too large, or wrong number of Ylm required

[Daniel Rothchild via users]

Hi Simon -- there's a thread from ~12 hours ago where someone else
encountered the same error, and I pointed them to this commit:
https://gitlab.com/QEF/q-e/-/commit/c5cfcd9f9cc82e6d7da3329311eeecbc895HiHi04415
.
Does the fix I proposed in that thread solve your issue?

Daniel

On Mon, May 27, 2024 at 7:29 AM Simon Imanuel Rombauer <
simon.romba...@student.uni-augsburg.de> wrote:

> Dear QE users,
>
> when I run a scf calculation with a given K_POINTS {tpiba} list obtained
> from kpoints.x, I get the error "Error in routine ylmr2 (15): l too large,
> or wrong number of Ylm required".
> My input file reads:
>
> 
>   calculation = 'scf'
>   outdir = './out/'
>   prefix = 'LVO_HP'
>   pseudo_dir = '../pseudo/'
>   !verbosity = 'high'
> /
>
> 
>   ecutrho =   720
>   ecutwfc =   90
>   ibrav = 8
>   celldm(1)=10.580262 !a => alat in a.u
>   celldm(2)=1.445544 !=> b/a
>   celldm(3)=1.005947 !=> c/a
>   nat = 20
>   nspin = 2
>   ntyp = 4  !4 becasue V1, V2 AFM
>   nbnd = 90
>   occupations = 'smearing'
>   smearing = 'mv'
>   degauss = 0.005
>   starting_magnetization(1) =   0.01
>   starting_magnetization(2) =   0.5
>   starting_magnetization(3) =   -0.5
>   starting_magnetization(4) =   0.01
> /
>
> 
>   conv_thr =   1.0d-08
>   electron_maxstep = 500
>   mixing_beta = 0.35
>   mixing_mode = 'local-TF'
>   !startingpot = 'file'
>   !startingwfc = 'file'
> /
>
> ATOMIC_SPECIES
> La 138.90547 La.paw.z_11.atompaw.wentzcovitch.v1.2_5D_to_4F.upf
> V1 50.9415 v_pbesol_v1.4.uspp.F.UPF
> V2 50.9415 v_pbesol_v1.4.uspp.F.UPF
> O  15.9994 O.pbesol-n-kjpaw_psl.0.1.UPF
>
> ATOMIC_POSITIONS {crystal}
> La   0.0335906495   0.75   0.0054491195
> La   0.4664093505   0.25   0.5054491195
> La   0.9664093505   0.25   0.9945508805
> La   0.5335906495   0.75   0.4945508805
> V1   0.50   0.00   0.00
> V1   0.50   0.50   0.00
> V2   0.00   0.50   0.50
> V2   0.00   0.00   0.50
> O0.4820465431   0.75   0.9217317548
> O0.0179534569   0.25   0.4217317548
> O0.5179534569   0.25   0.0782682452
> O0.9820465431   0.75   0.5782682452
> O0.2827146714   0.9564225097   0.2821094459
> O0.2172853286   0.0435774903   0.7821094459
> O0.7172853286   0.4564225097   0.7178905541
> O0.7827146714   0.5435774903   0.2178905541
> O0.7172853286   0.0435774903   0.7178905541
> O0.7827146714   0.9564225097   0.2178905541
> O0.2827146714   0.5435774903   0.2821094459
> O0.2172853286   0.4564225097   0.7821094459
>
> K_POINTS {tpiba}
> 18
> 0.000  0.000  0.000   1.00
> 0.250  0.000  0.000   2.00
> 0.500  0.000  0.000   1.00
> 0.000  0.2305937  0.000   2.00
> 0.250  0.2305937  0.000   4.00
> 0.500  0.2305937  0.000   2.00
> 0.000  0.000  0.2485220   2.00
> 0.250  0.000  0.2485220   4.00
> 0.500  0.000  0.2485220   2.00
> 0.000  0.2305937  0.2485220   4.00
> 0.250  0.2305937  0.2485220   8.00
> 0.500  0.2305937  0.2485220   4.00
> 0.000  0.000  0.4970441   1.00
> 0.250  0.000  0.4970441   2.00
> 0.500  0.000  0.4970441   1.00
> 0.000  0.2305937  0.4970441   2.00
> 0.250  0.2305937  0.4970441   4.00
> 0.500  0.2305937  0.4970441   2.00
>
> HUBBARD {ortho-atomic}
> V  La-4f  La-4f1 1   5.0
> V  La-4f  La-4f2 2   5.0
> V  La-4f  La-4f3 3   5.0
> V  La-4f  La-4f4 4   5.0
> V  V1-3d  V1-3d5 5   2.7
> V  V1-3d  V1-3d6 6   2.7
> V  V2-3d  V2-3d7 7   2.7
> V  V2-3d  V2-3d8 8   2.7
>
>
> The output file:
>
>  Program PWSCF v.7.3.1 starts on 27May2024 at 16:12:53
>
>  This program is part of the open-source Quantum ESPRESSO suite
>  for quantum simulation of materials; please cite
>  "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
>  "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
>  "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
>   URL http://www.quantum-espresso.org;,
>  in publications or presentations arising from this work. More details
> at
>  http://www.quantum-espresso.org/quote
>
>  Parallel version (MPI & OpenMP), running on  64 processor cores
>  Number of MPI processes:64
>  Threads/MPI process: 1
>
>  MPI processes distributed on 1 nodes
>  1010768 MiB available memory on the 

[QE-users] Error in routine ylmr2 (15): l too large, or wrong number of Ylm required

[Simon Imanuel Rombauer]

Dear QE users,

when I run a scf calculation with a given K_POINTS {tpiba} list obtained from 
kpoints.x, I get the error "Error in routine ylmr2 (15): l too large, or wrong 
number of Ylm required". 
My input file reads:


  calculation = 'scf'
  outdir = './out/'
  prefix = 'LVO_HP' 
  pseudo_dir = '../pseudo/'
  !verbosity = 'high'
/


  ecutrho =   720
  ecutwfc =   90
  ibrav = 8
  celldm(1)=10.580262 !a => alat in a.u
  celldm(2)=1.445544 !=> b/a
  celldm(3)=1.005947 !=> c/a
  nat = 20
  nspin = 2
  ntyp = 4  !4 becasue V1, V2 AFM 
  nbnd = 90
  occupations = 'smearing'
  smearing = 'mv'
  degauss = 0.005
  starting_magnetization(1) =   0.01
  starting_magnetization(2) =   0.5
  starting_magnetization(3) =   -0.5
  starting_magnetization(4) =   0.01
/


  conv_thr =   1.0d-08
  electron_maxstep = 500
  mixing_beta = 0.35
  mixing_mode = 'local-TF'
  !startingpot = 'file'
  !startingwfc = 'file'
/

ATOMIC_SPECIES
La 138.90547 La.paw.z_11.atompaw.wentzcovitch.v1.2_5D_to_4F.upf 
V1 50.9415 v_pbesol_v1.4.uspp.F.UPF
V2 50.9415 v_pbesol_v1.4.uspp.F.UPF
O  15.9994 O.pbesol-n-kjpaw_psl.0.1.UPF

ATOMIC_POSITIONS {crystal}
La   0.0335906495   0.75   0.0054491195 
La   0.4664093505   0.25   0.5054491195 
La   0.9664093505   0.25   0.9945508805 
La   0.5335906495   0.75   0.4945508805 
V1   0.50   0.00   0.00  
V1   0.50   0.50   0.00 
V2   0.00   0.50   0.50
V2   0.00   0.00   0.50 
O0.4820465431   0.75   0.9217317548 
O0.0179534569   0.25   0.4217317548 
O0.5179534569   0.25   0.0782682452 
O0.9820465431   0.75   0.5782682452 
O0.2827146714   0.9564225097   0.2821094459 
O0.2172853286   0.0435774903   0.7821094459 
O0.7172853286   0.4564225097   0.7178905541 
O0.7827146714   0.5435774903   0.2178905541 
O0.7172853286   0.0435774903   0.7178905541 
O0.7827146714   0.9564225097   0.2178905541 
O0.2827146714   0.5435774903   0.2821094459 
O0.2172853286   0.4564225097   0.7821094459 

K_POINTS {tpiba}
18
0.000  0.000  0.000   1.00
0.250  0.000  0.000   2.00
0.500  0.000  0.000   1.00
0.000  0.2305937  0.000   2.00
0.250  0.2305937  0.000   4.00
0.500  0.2305937  0.000   2.00
0.000  0.000  0.2485220   2.00
0.250  0.000  0.2485220   4.00
0.500  0.000  0.2485220   2.00
0.000  0.2305937  0.2485220   4.00
0.250  0.2305937  0.2485220   8.00
0.500  0.2305937  0.2485220   4.00
0.000  0.000  0.4970441   1.00
0.250  0.000  0.4970441   2.00
0.500  0.000  0.4970441   1.00
0.000  0.2305937  0.4970441   2.00
0.250  0.2305937  0.4970441   4.00
0.500  0.2305937  0.4970441   2.00
 
HUBBARD {ortho-atomic}
V  La-4f  La-4f1 1   5.0
V  La-4f  La-4f2 2   5.0
V  La-4f  La-4f3 3   5.0
V  La-4f  La-4f4 4   5.0
V  V1-3d  V1-3d5 5   2.7
V  V1-3d  V1-3d6 6   2.7
V  V2-3d  V2-3d7 7   2.7
V  V2-3d  V2-3d8 8   2.7


The output file:

 Program PWSCF v.7.3.1 starts on 27May2024 at 16:12:53 

 This program is part of the open-source Quantum ESPRESSO suite
 for quantum simulation of materials; please cite
 "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
 "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
 "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
  URL http://www.quantum-espresso.org;, 
 in publications or presentations arising from this work. More details at
 http://www.quantum-espresso.org/quote

 Parallel version (MPI & OpenMP), running on  64 processor cores
 Number of MPI processes:64
 Threads/MPI process: 1

 MPI processes distributed on 1 nodes
 1010768 MiB available memory on the printing compute node when the 
environment starts
 
 Waiting for input...
 Reading input from standard input

 Current dimensions of program PWSCF are:
 Max number of different atomic species (ntypx) = 10
 Max number of k-points (npk) =  4
 Max angular momentum in pseudopotentials (lmaxx) =  4
 file La.paw.z_11.atompaw.wentzcovitch.v1.2_5D_to_4F.upf: wavefunction(s)  
6S 0P 5D 0D 4F 0F renormalized
 file O.pbesol-n-kjpaw_psl.0.1.UPF: wavefunction(s)  2P renormalized
 First shells distances (in Bohr):
 shell:   10.00
 shell:   24.579154
 shell:   34.703718
 shell:   44.827718
 

Re: [QE-users] Error with QE-7.3

[Daniel Rothchild via users]

I've also run into this issue, and for me the problem is described and
fixed in this commit:
https://gitlab.com/QEF/q-e/-/commit/c5cfcd9f9cc82e6d7da3329311eeecbc89504415.
I was able to fix the error in 7.3 by simply changing maxl in the two files
modified by that commit.

Daniel Rothchild

On Mon, May 27, 2024 at 3:39 AM H. BOUAFIA 
wrote:

> hi,
> for a spin polarized calculation, the same calculation was started with
> two versions of QE which were compiled with the same options on the same
> PC, with qe-7.2 the calculation works without problem but with version 7.3
> it gives this error message:
>
> 
> %%
>  Error in routine  ylmr2 (15):
>  l too large, or wrong number of Ylm required
>  %%%
> %%%
>
> Sincerely
> ___
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
>
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

[QE-users] Error with QE-7.3

[H. BOUAFIA]

hi,
for a spin polarized calculation, the same calculation was started with two 
versions of QE which were compiled with the same options on the same PC, with 
qe-7.2 the calculation works without problem but with version 7.3 it gives this 
error message:

%%
 Error in routine  ylmr2 (15):
 l too large, or wrong number of Ylm required
 %%

Sincerely
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] LIBXC versus internal QE functionals

[Paolo Giannozzi]

On 5/26/24 23:20, Abdesalem Houari via users wrote:

After checking well the exchange-correlation document 
(Modules/funct.f90), my first issue seems resolved.


and the second as well: absolute energies depend upon the pseudopotentials

Paolo

I found that "pbe"   = "sla+pw+pbx+pbc" (= 
XC-001I-004I-003I-004I-000I-000I).
So the true PBE needs, not only "pbx" exchange + "pbc" correlation, but 
also "sla" exchange + "pw" correlation.


Thanks.

A. Houari


On Sunday, 26 May 2024 at 08:54:24 pm GMT+1, Abdesalem Houari via users 
 wrote:



Dear All,

I wanted to do a calculation test using PBE-functional from LIBXC and 
compare it to the internal QE one. As a test, I opted for body centered 
cubic (bcc) iron.


I'm a bit puzzled by the differences in the results.

- First, for PBE from LIBXC, following the QE user-guide on how to use 
LIBXC, I put the following input: 
*input_dft='XC-000I-000I-101L-130L-000I-000I*'. I obtained a total 
energy value of -39.08694619 Ry.


- Then, for QE internal PBE functional, after having a look to 
Modules/funct.f90 file, I deduced the PBE should be forced from the 
input as follow:**input_dft='XC-000I-000I-003I-004I-000I-000I*'.* Here I 
was quite surprised  obtaining a different value of the total energy 
-31.22123378 Ry... It seems like it is not the correct PBE ?


- When I just use NC-PP (Fe.pbe-mt_fhi.UPF) without forcing the 
input_dft, I get a similar result to LIBXC-PBE ... The same result is 
obtained also when I forced the input_dft, but including LDA-exchange 
(Slater)+correlation (PW) i.e. 
**input_dft='XC-001I-004I-003I-004I-000I-000I*'*

*
*
I'm really confused ! I**would be grateful if some could give a bit of 
explanation, on how the input_dft works exactly ? especially with 
respect to the Module/funct.f90 file which gives all the internal 
functionals.



I would also ask for another issue. It is explained in the PW manuel 
that input_dft overrides the PP. Normally, if I'm not wrong, whatever 
the kind of the PP given in the input file (PBE or other; 
norm-conserving or ultra-soft or PAW potential), the code will discard 
it and does not look at it at all when input_dft is forced.
Here also I'm confused, I forced the input_dft as: 
**input_dft='XC-001I-004I-003I-004I-000I-000I*'*, with two different PP 
(Fe.pbe-mt_fhi.UPF and Fe.pbe-spn-rrkjus_psl.0.2.1.UPF); and the total 
energies are completely different ! *

*
*
*
Thanks a lot in advance*
*

Sincerely yours.



Dr. Abdesalem HOUARI
---
Department of physics, Theoretical Physics Laboratory
University of Bejaia-06000. Algeria.
E-mail: abdeslam.hou...@univ-bejaia.dz & habds...@yahoo.fr
https://sites.google.com/site/houariabdeslam/homepage 



___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org 

https://lists.quantum-espresso.org/mailman/listinfo/users 



___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users


--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] LIBXC versus internal QE functionals

[Abdesalem Houari via users]

Dear All,
I'm sorry, I have written my previous email in rush !After checking well the 
exchange-correlation document (Modules/funct.f90), my first issue seems 
resolved. 
I found that "pbe"   = "sla+pw+pbx+pbc" (= XC-001I-004I-003I-004I-000I-000I).So 
the true PBE needs, not only "pbx" exchange + "pbc" correlation, but also "sla" 
exchange + "pw" correlation. 

Thanks.
A. Houari
 

On Sunday, 26 May 2024 at 08:54:24 pm GMT+1, Abdesalem Houari via users 
 wrote:  
 
 Dear All,
I wanted to do a calculation test using PBE-functional from LIBXC and compare 
it to the internal QE one. As a test, I opted for body centered cubic (bcc) 
iron.
I'm a bit puzzled by the differences in the results.
- First, for PBE from LIBXC, following the QE user-guide on how to use LIBXC, I 
put the following input: input_dft='XC-000I-000I-101L-130L-000I-000I'. I 
obtained a total energy value of -39.08694619 Ry.

- Then, for QE internal PBE functional, after having a look to 
Modules/funct.f90 file, I deduced the PBE should be forced from the input as 
follow: input_dft='XC-000I-000I-003I-004I-000I-000I'. Here I was quite 
surprised  obtaining a different value of the total energy  -31.22123378 Ry... 
It seems like it is not the correct PBE ?

- When I just use NC-PP (Fe.pbe-mt_fhi.UPF) without forcing the input_dft, I 
get a similar result to LIBXC-PBE ... The same result is obtained also when I 
forced the input_dft, but including LDA-exchange (Slater)+correlation (PW) i.e. 
input_dft='XC-001I-004I-003I-004I-000I-000I'

I'm really confused ! I would be grateful if some could give a bit of 
explanation, on how the input_dft works exactly ? especially with respect to 
the Module/funct.f90 file which gives all the internal functionals.  


I would also ask for another issue. It is explained in the PW manuel that 
input_dft overrides the PP. Normally, if I'm not wrong, whatever the kind of 
the PP given in the input file (PBE or other; norm-conserving or ultra-soft or 
PAW potential), the code will discard it and does not look at it at all when 
input_dft is forced.Here also I'm confused, I forced the input_dft as: 
input_dft='XC-001I-004I-003I-004I-000I-000I', with two different PP 
(Fe.pbe-mt_fhi.UPF and Fe.pbe-spn-rrkjus_psl.0.2.1.UPF); and the total energies 
are completely different !  

Thanks a lot in advance

Sincerely yours.


Dr. Abdesalem 
HOUARI---
Department of physics, Theoretical Physics Laboratory
University of Bejaia-06000. Algeria.
E-mail: abdeslam.hou...@univ-bejaia.dz & habds...@yahoo.fr
https://sites.google.com/site/houariabdeslam/homepage

___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users  ___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

[QE-users] LIBXC versus internal QE functionals

[Abdesalem Houari via users]

Dear All,
I wanted to do a calculation test using PBE-functional from LIBXC and compare 
it to the internal QE one. As a test, I opted for body centered cubic (bcc) 
iron.
I'm a bit puzzled by the differences in the results.
- First, for PBE from LIBXC, following the QE user-guide on how to use LIBXC, I 
put the following input: input_dft='XC-000I-000I-101L-130L-000I-000I'. I 
obtained a total energy value of -39.08694619 Ry.

- Then, for QE internal PBE functional, after having a look to 
Modules/funct.f90 file, I deduced the PBE should be forced from the input as 
follow: input_dft='XC-000I-000I-003I-004I-000I-000I'. Here I was quite 
surprised  obtaining a different value of the total energy  -31.22123378 Ry... 
It seems like it is not the correct PBE ?

- When I just use NC-PP (Fe.pbe-mt_fhi.UPF) without forcing the input_dft, I 
get a similar result to LIBXC-PBE ... The same result is obtained also when I 
forced the input_dft, but including LDA-exchange (Slater)+correlation (PW) i.e. 
input_dft='XC-001I-004I-003I-004I-000I-000I'

I'm really confused ! I would be grateful if some could give a bit of 
explanation, on how the input_dft works exactly ? especially with respect to 
the Module/funct.f90 file which gives all the internal functionals.  


I would also ask for another issue. It is explained in the PW manuel that 
input_dft overrides the PP. Normally, if I'm not wrong, whatever the kind of 
the PP given in the input file (PBE or other; norm-conserving or ultra-soft or 
PAW potential), the code will discard it and does not look at it at all when 
input_dft is forced.Here also I'm confused, I forced the input_dft as: 
input_dft='XC-001I-004I-003I-004I-000I-000I', with two different PP 
(Fe.pbe-mt_fhi.UPF and Fe.pbe-spn-rrkjus_psl.0.2.1.UPF); and the total energies 
are completely different !  

Thanks a lot in advance

Sincerely yours.


Dr. Abdesalem 
HOUARI---
Department of physics, Theoretical Physics Laboratory
University of Bejaia-06000. Algeria.
E-mail: abdeslam.hou...@univ-bejaia.dz & habds...@yahoo.fr
https://sites.google.com/site/houariabdeslam/homepage

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Re: [QE-users] [SPAM] Re: ML-MoS2 fatbands: two questions/bugs

[Husak Michal via users]

Related note:
Cut of is the function of the used pseudopotential.
It have no sense to use higer cut of than the one for witch the pseudopotential 
was designed,
becouse othervise the source of error starts to be the pseudopotencial, not the 
cut-off.

Michal Husak
UCT Prague

From: users  on behalf of Kazume 
NISHIDATE 
Sent: Sunday, May 26, 2024 3:20:16 PM
To: Quantum ESPRESSO users Forum
Subject: [SPAM] Re: [QE-users] ML-MoS2 fatbands: two questions/bugs

Just a note.

High cutoff energy may not be the reason for the spike. You can
increase it as much as you want since it just increases the accuracy
by increasing the number of plane waves. I wanted to say that a
moderate energy cutoff is enough to produce reasonably accurate
result.


> 2024/05/26 21:45、Vahid Askarpour のメール:
>
> Either the high cutoff is the cause of the spikes or  QE was not built 
> properly on our cluster.



西館数芽
Kazume NISHIDATE Ph.D

Department of Systems Innovation Engineering,
Graduate School of Science and Engineering, Iwate University
4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
Phone:+81-19-621-6391
kazume.nishid...@gmail.com, nisid...@iwate-u.ac.jp
https://sites.google.com/site/nisidatelab/

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Re: [QE-users] ML-MoS2 fatbands: two questions/bugs

[Kazume NISHIDATE]

Just a note.

High cutoff energy may not be the reason for the spike. You can
increase it as much as you want since it just increases the accuracy
by increasing the number of plane waves. I wanted to say that a
moderate energy cutoff is enough to produce reasonably accurate
result.


> 2024/05/26 21:45、Vahid Askarpour のメール:
> 
> Either the high cutoff is the cause of the spikes or  QE was not built 
> properly on our cluster. 



西館数芽
Kazume NISHIDATE Ph.D

Department of Systems Innovation Engineering,
Graduate School of Science and Engineering, Iwate University
4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
Phone:+81-19-621-6391
kazume.nishid...@gmail.com, nisid...@iwate-u.ac.jp
https://sites.google.com/site/nisidatelab/

___
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Re: [QE-users] ML-MoS2 fatbands: two questions/bugs

[Vahid Askarpour]

Hi Kazume,

Thank you for checking the fatbands. Either the high cutoff is the cause of the 
spikes or  QE was not built properly on our cluster. I will redo using your 
settings and if the spikes persist, the issue is likely the QE build.

Again, thank you for this test.

Cheers,
Vahid

On May 26, 2024, at 4:07 AM, Kazume NISHIDATE  wrote:

CAUTION: The Sender of this email is not from within Dalhousie.

Here is my result (fatband one).
M to K points with 100 divisions.

No spikes.

> 2024/05/25 9:15、Vahid Askarpour のメール:
>
> I do not get spikes in the band structure either ( I use PBE 
> fully-relativistic PSPs from PseudoDojo). It is the fatbands in which I get 
> the spikes. My guess is there is a bug in the plotband.x code or I might be 
> missing something here.

Your cutoff energy seems me too high.
I used the following.
——
ecutwfc =  40.0,
ecutrho = 250.0,
—


I used the pseudo-potentials of:
Mo 95.95 Mo.rel-pz-spn-rrkjus_psl.0.2.UPF
S 32.065 S.rel-pz-n-rrkjus_psl.0.1.UPF

I used the setting of ‘plotband.in’ as

MoS2.bands.dat
17 26
-5 5
MoS2.bands
MoS2.bands.ps
 0.002425
 0.1  0.002425
——





西館数芽
Kazume NISHIDATE Ph.D

Department of Systems Innovation Engineering,
Graduate School of Science and Engineering, Iwate University
4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
Phone:+81-19-621-6391
kazume.nishid...@gmail.com, nisid...@iwate-u.ac.jp
https://sites.google.com/site/nisidatelab/

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Re: [QE-users] Error while phonon calculation (ph.x)

[Vahid Askarpour]

Dear Hasan,

GaAs is a semiconductor. Hence “fixed” occupation as confirmed by Lorenzo.

Cheers,
Vahid

On May 26, 2024, at 1:12 AM, Md. Jahid Hasan Sagor  wrote:

CAUTION: The Sender of this email is not from within Dalhousie.
Dear Vahid,

I have run it with "Fixed" occupations. It works. But usually Isn't it for 
insulators (fixed occupation)?

Best
Hasan

On Fri, May 24, 2024 at 5:21 PM Vahid Askarpour 
mailto:vh261...@dal.ca>> wrote:
Why not use occupations=‘fixed’?

Cheers,
Vahid

On May 24, 2024, at 5:53 PM, Md. Jahid Hasan Sagor 
mailto:md.sa...@maine.edu>> wrote:

CAUTION: The Sender of this email is not from within Dalhousie.
Hi Lorenzo,

Thank you for your response. But Here I am using GaAs, it's a semiconductor, 
but still I am getting the message.

Thanks

Best
Hasan

On Fri, May 24, 2024 at 4:51 PM Lorenzo Bastonero 
mailto:lbast...@uni-bremen.de>> wrote:
Hello,

Dielectric constant in metals is “infinite”. There’s no static response to a 
static electric field (you would generate an electric current).
As such, any long-range correction to the force-constants is not needed in 
metals, if that is the reason why you were trying to compute these quantities.

Best,
Lorenzo


Lorenzo Bastonero

PhD Student
U Bremen Excellence Chair,
Bremen Center for Computational Materials Science,
and MAPEX Center for Materials and Processes

University of Bremen
Faculty of Production Engineering
TAB-Building, Room 3.32
Am Fallturm 1
28359 Bremen, DE

http://www.hmi.uni-bremen.de/

Il giorno 24 mag 2024, alle ore 22:20, Md. Jahid Hasan Sagor 
mailto:md.sa...@maine.edu>> ha scritto:

Hi Dear QE Experts,

I am trying to calculate second order force constants for GaAs. I successfully 
ran pw.x, but after that when I ran ph.x, I got the following error.

ask # 0 from phq_readin : error # 1 no electric. field with metals

Input files are attached here. I have used epsil = .true. for phonon 
calculation to calculate born charge and dielectric constant.
Would you please give some solutions for this?

Best
Md Jahid Hasan
Mechanical Engg
PhD Student
University of Maine

http://ph.in/>>http://scf.in/>>___
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users mailing 

Re: [QE-users] ML-MoS2 fatbands: two questions/bugs

[Kazume NISHIDATE]

Here is my result (fatband one).
M to K points with 100 divisions.

No spikes.

> 2024/05/25 9:15、Vahid Askarpour のメール:
> 
> I do not get spikes in the band structure either ( I use PBE 
> fully-relativistic PSPs from PseudoDojo). It is the fatbands in which I get 
> the spikes. My guess is there is a bug in the plotband.x code or I might be 
> missing something here. 

Your cutoff energy seems me too high.
I used the following.
——
ecutwfc =  40.0,
ecutrho = 250.0,
—


I used the pseudo-potentials of:
Mo 95.95 Mo.rel-pz-spn-rrkjus_psl.0.2.UPF
S 32.065 S.rel-pz-n-rrkjus_psl.0.1.UPF

I used the setting of ‘plotband.in’ as 

MoS2.bands.dat
17 26
-5 5
MoS2.bands
MoS2.bands.ps
 0.002425
 0.1  0.002425
——




band_compressed.pdf
Description: Adobe PDF document



西館数芽
Kazume NISHIDATE Ph.D

Department of Systems Innovation Engineering,
Graduate School of Science and Engineering, Iwate University
4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
Phone:+81-19-621-6391
kazume.nishid...@gmail.com, nisid...@iwate-u.ac.jp
https://sites.google.com/site/nisidatelab/

___
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Re: [QE-users] Error while phonon calculation (ph.x)

[Lorenzo Bastonero]

Dear Hasan,As correctly suggested, do use fixed occupations for insulators, as you don’t need to use smearing (and you should not for phonons on insulators).Best,LorenzoInviato da iPhoneIl giorno 26 mag 2024, alle ore 06:16, Md. Jahid Hasan Sagor  ha scritto:Dear 
Lorenzo,I have changed the pbesol potential too in my next run. Usually, I use (https://www.materialscloud.org/work/tools/qeinputgenerator) the website to generate input files and download pseudopotential from there. Would you let me know how I can know which type of potential is best for semiconductors/Insulators?Thank youBestHasan

On Fri, May 24, 2024 at 5:13 PM Lorenzo Bastonero  wrote:If you’re using PBEsol there is a chance that it (wrongly) describes it as a (band) metal.Lorenzo
Lorenzo BastoneroPhD StudentU Bremen Excellence Chair,Bremen Center for Computational Materials Science,and MAPEX Center for Materials and ProcessesUniversity of BremenFaculty of Production EngineeringTAB-Building, Room 3.32Am Fallturm 128359 Bremen, DEhttp://www.hmi.uni-bremen.de/

Il giorno 24 mag 2024, alle ore 22:53, Md. Jahid Hasan Sagor  ha scritto:Hi Lorenzo,Thank you for your response. But Here I am using GaAs, it's a semiconductor, but still I am getting the message.ThanksBestHasanOn Fri, May 24, 2024 at 4:51 PM Lorenzo Bastonero  wrote:Hello,Dielectric constant in metals is “infinite”. There’s no static response to a static electric field (you would generate an electric current).As such, any long-range correction to the force-constants is not needed in metals, if that is the reason why you were trying to compute these quantities.Best,Lorenzo
Lorenzo BastoneroPhD StudentU Bremen Excellence Chair,Bremen Center for Computational Materials Science,and MAPEX Center for Materials and ProcessesUniversity of BremenFaculty of Production EngineeringTAB-Building, Room 3.32Am Fallturm 128359 Bremen, DEhttp://www.hmi.uni-bremen.de/

Il giorno 24 mag 2024, alle ore 22:20, Md. Jahid Hasan Sagor  ha scritto:Hi Dear QE Experts,I am trying to calculate second order force constants for GaAs. I successfully ran pw.x, but after that when I ran ph.x, I got the following error. ask # 0 from phq_readin : error # 1 no electric. field with metalsInput files are attached here. I have used epsil = .true. for phonon calculation to calculate born charge and dielectric constant. Would you please give some solutions for this?BestMd Jahid HasanMechanical EnggPhD StudentUniversity of Maine
___The Quantum ESPRESSO community stands by the Ukrainianpeople and expresses its concerns about the devastatingeffects that the Russian military offensive has on theircountry and on the free and peaceful scientific, cultural,and economic cooperation amongst peoples___Quantum ESPRESSO is supported by MaX (www.max-centre.eu)users mailing list users@lists.quantum-espresso.orghttps://lists.quantum-espresso.org/mailman/listinfo/users___
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Re: [QE-users] Error while phonon calculation (ph.x)

[Md. Jahid Hasan Sagor]

Dear Lorenzo,

I have changed the pbesol potential too in my next run. Usually, I use (
https://www.materialscloud.org/work/tools/qeinputgenerator) the website to
generate input files and download pseudopotential from there. Would you let
me know how I can know which type of potential is best for
semiconductors/Insulators?

Thank you

Best
Hasan

On Fri, May 24, 2024 at 5:13 PM Lorenzo Bastonero 
wrote:

> If you’re using PBEsol there is a chance that it (wrongly) describes it as
> a (band) metal.
>
> Lorenzo
>
> 
> Lorenzo Bastonero
>
> PhD Student
> U Bremen Excellence Chair,
> Bremen Center for Computational Materials Science,
> and MAPEX Center for Materials and Processes
>
> University of Bremen
> Faculty of Production Engineering
> TAB-Building, Room 3.32
> Am Fallturm 1
> 28359 Bremen, DE
>
> http://www.hmi.uni-bremen.de/
>
> Il giorno 24 mag 2024, alle ore 22:53, Md. Jahid Hasan Sagor <
> md.sa...@maine.edu> ha scritto:
>
> Hi Lorenzo,
>
> Thank you for your response. But Here I am using GaAs, it's a
> semiconductor, but still I am getting the message.
>
> Thanks
>
> Best
> Hasan
>
> On Fri, May 24, 2024 at 4:51 PM Lorenzo Bastonero 
> wrote:
>
>> Hello,
>>
>> Dielectric constant in metals is “infinite”. There’s no static response
>> to a static electric field (you would generate an electric current).
>> As such, any long-range correction to the force-constants is not needed
>> in metals, if that is the reason why you were trying to compute these
>> quantities.
>>
>> Best,
>> Lorenzo
>>
>> 
>> Lorenzo Bastonero
>>
>> PhD Student
>> U Bremen Excellence Chair,
>> Bremen Center for Computational Materials Science,
>> and MAPEX Center for Materials and Processes
>>
>> University of Bremen
>> Faculty of Production Engineering
>> TAB-Building, Room 3.32
>> Am Fallturm 1
>> 28359 Bremen, DE
>>
>> http://www.hmi.uni-bremen.de/
>>
>> Il giorno 24 mag 2024, alle ore 22:20, Md. Jahid Hasan Sagor <
>> md.sa...@maine.edu> ha scritto:
>>
>> Hi Dear QE Experts,
>>
>> I am trying to calculate second order force constants for GaAs. I
>> successfully ran pw.x, but after that when I ran ph.x, I got the following
>> error.
>>
>> *ask # 0 from phq_readin : error # 1 no electric. field with metals*
>>
>> Input files are attached here. I have used epsil = .true. for phonon
>> calculation to calculate born charge and dielectric constant.
>> Would you please give some solutions for this?
>>
>> Best
>> Md Jahid Hasan
>> Mechanical Engg
>> PhD Student
>> University of Maine
>>
>> ___
>> The Quantum ESPRESSO community stands by the Ukrainian
>> people and expresses its concerns about the devastating
>> effects that the Russian military offensive has on their
>> country and on the free and peaceful scientific, cultural,
>> and economic cooperation amongst peoples
>> ___
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> users mailing list users@lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>
>>
>> ___
>> The Quantum ESPRESSO community stands by the Ukrainian
>> people and expresses its concerns about the devastating
>> effects that the Russian military offensive has on their
>> country and on the free and peaceful scientific, cultural,
>> and economic cooperation amongst peoples
>> ___
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> users mailing list users@lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
>
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Re: [QE-users] Error while phonon calculation (ph.x)

[Md. Jahid Hasan Sagor]

Dear Vahid,

I have run it with "Fixed" occupations. It works. But usually Isn't it for
insulators (fixed occupation)?

Best
Hasan

On Fri, May 24, 2024 at 5:21 PM Vahid Askarpour  wrote:

> Why not use occupations=‘fixed’?
>
> Cheers,
> Vahid
>
> On May 24, 2024, at 5:53 PM, Md. Jahid Hasan Sagor 
> wrote:
>
> CAUTION: The Sender of this email is not from within Dalhousie.
> Hi Lorenzo,
>
> Thank you for your response. But Here I am using GaAs, it's a
> semiconductor, but still I am getting the message.
>
> Thanks
>
> Best
> Hasan
>
> On Fri, May 24, 2024 at 4:51 PM Lorenzo Bastonero 
> wrote:
>
>> Hello,
>>
>> Dielectric constant in metals is “infinite”. There’s no static response
>> to a static electric field (you would generate an electric current).
>> As such, any long-range correction to the force-constants is not needed
>> in metals, if that is the reason why you were trying to compute these
>> quantities.
>>
>> Best,
>> Lorenzo
>>
>> 
>> Lorenzo Bastonero
>>
>> PhD Student
>> U Bremen Excellence Chair,
>> Bremen Center for Computational Materials Science,
>> and MAPEX Center for Materials and Processes
>>
>> University of Bremen
>> Faculty of Production Engineering
>> TAB-Building, Room 3.32
>> Am Fallturm 1
>> 28359 Bremen, DE
>>
>> http://www.hmi.uni-bremen.de/
>>
>> Il giorno 24 mag 2024, alle ore 22:20, Md. Jahid Hasan Sagor <
>> md.sa...@maine.edu> ha scritto:
>>
>> Hi Dear QE Experts,
>>
>> I am trying to calculate second order force constants for GaAs. I
>> successfully ran pw.x, but after that when I ran ph.x, I got the following
>> error.
>>
>> *ask # 0 from phq_readin : error # 1 no electric. field with metals*
>>
>> Input files are attached here. I have used epsil = .true. for phonon
>> calculation to calculate born charge and dielectric constant.
>> Would you please give some solutions for this?
>>
>> Best
>> Md Jahid Hasan
>> Mechanical Engg
>> PhD Student
>> University of Maine
>>
>> ___
>> The Quantum ESPRESSO community stands by the Ukrainian
>> people and expresses its concerns about the devastating
>> effects that the Russian military offensive has on their
>> country and on the free and peaceful scientific, cultural,
>> and economic cooperation amongst peoples
>> ___
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> users mailing list users@lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>
>>
>> ___
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>> people and expresses its concerns about the devastating
>> effects that the Russian military offensive has on their
>> country and on the free and peaceful scientific, cultural,
>> and economic cooperation amongst peoples
>> ___
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>> users mailing list users@lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
> ___
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
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>
>
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> effects that the Russian military offensive has on their
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[QE-users] MPI error - root cause and solution

[wenusaras]

Dear QE Users,

I am currently running PWtk scripts in an MPI configuration using the 
following setup:


MPI: Open MPI 4.0.3
PWtk: 2.0
Quantum ESPRESSO: 7.2

Occasionally during the pwtk execution, after the completion of an 
intermediate pw.x run, I encounter the following error:


"
error type  : MPI error
error string: a non-zero exit code. Per user-direction, the job has been 
aborted.

"

This error results in the termination of the entire job before the 
subsequent pw.x runs can be completed.


Interestingly, when I re-run the PWtk script without enabling the 
Restart option, the job completes successfully (i.e., the error is not 
reproduceable).


Could you please provide guidance or suggestions on how to resolve this 
MPI error and ensure that the full job runs to completion on the first 
attempt?


Thank you for your assistance.


--
Thank You
Wenusara Satheekshana
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Re: [QE-users] ML-MoS2 fatbands: two questions/bugs

[Vahid Askarpour]

Hi Kazume,

I do not get spikes in the band structure either ( I use PBE fully-relativistic 
PSPs from PseudoDojo). It is the fatbands in which I get the spikes. My guess 
is there is a bug in the plotband.x code or I might be missing something here.

Thanks,
Vahid

On May 24, 2024, at 9:07 PM, Kazume NISHIDATE  wrote:

CAUTION: The Sender of this email is not from within Dalhousie.

Dear Vahid Askarpour,

I tried to plot the band using your input files.
I attached the band figure I just calculated along the
path of M to K with 100 k points.

My plot is just a band plot and not the 'fat' one but can't reproduce
the spikes of your figure.

I used the SSSP pseudo potentials, "Mo_ONCV_PBE-1.0.oncvpsp.upf” for
Mo and "s_pbe_v1.4.uspp.F.UPF" for S. So the difference of the pseudo
potentials may cause these spikes.




> 2024/05/25 6:46、Vahid Askarpour mailto:vh261...@dal.ca>>のメール:
>>
>> Dear QE community,
>>
>> Following the PP/examples/projected_bands_example for Pt, I have plotted the 
>> fatbands of ML-MoS2 with QE-7.2 and attached here. I have used both ibrav=0 
>> and ibrav=4 with the same outcome. I have two questions:
>>
>> 1. In the attached Mo_d-bands.png, there are spikes in the plot along K-G 
>> and M-K. Does anyone know how to eliminate them without manually editing the 
>> data?
>>
>> 2. The sum of all the weights are around 1 for most k-points but for some 
>> k-points, it is even up to 1.45. Does anyone know why the weights for some 
>> k-points are so high?
>>
>> Thank you,
>> Vahid
>>
>> Vahid Askarpour
>> Department of Physics and Atmospheric Science
>> Dalhousie University
>> Halifax, NS
>> CANADA



西館数芽
Kazume NISHIDATE Ph.D

Department of Systems Innovation Engineering,
Graduate School of Science and Engineering, Iwate University
4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
Phone:+81-19-621-6391
kazume.nishid...@gmail.com, 
nisid...@iwate-u.ac.jp
https://sites.google.com/site/nisidatelab/

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Re: [QE-users] ML-MoS2 fatbands: two questions/bugs

[Kazume NISHIDATE]

Dear Vahid Askarpour,

I tried to plot the band using your input files. 
I attached the band figure I just calculated along the 
path of M to K with 100 k points.

My plot is just a band plot and not the 'fat' one but can't reproduce
the spikes of your figure. 

I used the SSSP pseudo potentials, "Mo_ONCV_PBE-1.0.oncvpsp.upf” for
Mo and "s_pbe_v1.4.uspp.F.UPF" for S. So the difference of the pseudo
potentials may cause these spikes.



band_compressed.pdf
Description: Adobe PDF document



> 2024/05/25 6:46、Vahid Askarpour のメール:
>> 
>> Dear QE community,
>> 
>> Following the PP/examples/projected_bands_example for Pt, I have plotted the 
>> fatbands of ML-MoS2 with QE-7.2 and attached here. I have used both ibrav=0 
>> and ibrav=4 with the same outcome. I have two questions:
>> 
>> 1. In the attached Mo_d-bands.png, there are spikes in the plot along K-G 
>> and M-K. Does anyone know how to eliminate them without manually editing the 
>> data?
>> 
>> 2. The sum of all the weights are around 1 for most k-points but for some 
>> k-points, it is even up to 1.45. Does anyone know why the weights for some 
>> k-points are so high?
>> 
>> Thank you,
>> Vahid
>> 
>> Vahid Askarpour
>> Department of Physics and Atmospheric Science
>> Dalhousie University
>> Halifax, NS
>> CANADA 



西館数芽
Kazume NISHIDATE Ph.D

Department of Systems Innovation Engineering,
Graduate School of Science and Engineering, Iwate University
4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
Phone:+81-19-621-6391
kazume.nishid...@gmail.com, nisid...@iwate-u.ac.jp
https://sites.google.com/site/nisidatelab/

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[QE-users] ML-MoS2 fatbands: two questions/bugs

[Vahid Askarpour]

Dear QE community,

Following the PP/examples/projected_bands_example for Pt, I have plotted the 
fatbands of ML-MoS2 with QE-7.2 and attached here. I have used both ibrav=0 and 
ibrav=4 with the same outcome. I have two questions:

1. In the attached Mo_d-bands.png, there are spikes in the plot along K-G and 
M-K. Does anyone know how to eliminate them without manually editing the data?

2. The sum of all the weights are around 1 for most k-points but for some 
k-points, it is even up to 1.45. Does anyone know why the weights for some 
k-points are so high?

Thank you,
Vahid

Vahid Askarpour
Department of Physics and Atmospheric Science
Dalhousie University
Halifax, NS
CANADA

<>
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Re: [QE-users] Error while phonon calculation (ph.x)

[Vahid Askarpour]

Why not use occupations=‘fixed’?

Cheers,
Vahid

On May 24, 2024, at 5:53 PM, Md. Jahid Hasan Sagor  wrote:

CAUTION: The Sender of this email is not from within Dalhousie.
Hi Lorenzo,

Thank you for your response. But Here I am using GaAs, it's a semiconductor, 
but still I am getting the message.

Thanks

Best
Hasan

On Fri, May 24, 2024 at 4:51 PM Lorenzo Bastonero 
mailto:lbast...@uni-bremen.de>> wrote:
Hello,

Dielectric constant in metals is “infinite”. There’s no static response to a 
static electric field (you would generate an electric current).
As such, any long-range correction to the force-constants is not needed in 
metals, if that is the reason why you were trying to compute these quantities.

Best,
Lorenzo


Lorenzo Bastonero

PhD Student
U Bremen Excellence Chair,
Bremen Center for Computational Materials Science,
and MAPEX Center for Materials and Processes

University of Bremen
Faculty of Production Engineering
TAB-Building, Room 3.32
Am Fallturm 1
28359 Bremen, DE

http://www.hmi.uni-bremen.de/

Il giorno 24 mag 2024, alle ore 22:20, Md. Jahid Hasan Sagor 
mailto:md.sa...@maine.edu>> ha scritto:

Hi Dear QE Experts,

I am trying to calculate second order force constants for GaAs. I successfully 
ran pw.x, but after that when I ran ph.x, I got the following error.

ask # 0 from phq_readin : error # 1 no electric. field with metals

Input files are attached here. I have used epsil = .true. for phonon 
calculation to calculate born charge and dielectric constant.
Would you please give some solutions for this?

Best
Md Jahid Hasan
Mechanical Engg
PhD Student
University of Maine

http://ph.in/>>http://scf.in/>>___
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Re: [QE-users] Error while phonon calculation (ph.x)

[Lorenzo Bastonero]

If you’re using PBEsol there is a chance that it (wrongly) describes it as a 
(band) metal.

Lorenzo


Lorenzo Bastonero

PhD Student
U Bremen Excellence Chair,
Bremen Center for Computational Materials Science,
and MAPEX Center for Materials and Processes

University of Bremen
Faculty of Production Engineering
TAB-Building, Room 3.32
Am Fallturm 1
28359 Bremen, DE

http://www.hmi.uni-bremen.de/

> Il giorno 24 mag 2024, alle ore 22:53, Md. Jahid Hasan Sagor 
>  ha scritto:
> 
> Hi Lorenzo,
> 
> Thank you for your response. But Here I am using GaAs, it's a semiconductor, 
> but still I am getting the message.
> 
> Thanks
> 
> Best
> Hasan
> 
> On Fri, May 24, 2024 at 4:51 PM Lorenzo Bastonero  > wrote:
>> Hello,
>> 
>> Dielectric constant in metals is “infinite”. There’s no static response to a 
>> static electric field (you would generate an electric current).
>> As such, any long-range correction to the force-constants is not needed in 
>> metals, if that is the reason why you were trying to compute these 
>> quantities.
>> 
>> Best,
>> Lorenzo
>> 
>> 
>> Lorenzo Bastonero
>> 
>> PhD Student
>> U Bremen Excellence Chair,
>> Bremen Center for Computational Materials Science,
>> and MAPEX Center for Materials and Processes
>> 
>> University of Bremen
>> Faculty of Production Engineering
>> TAB-Building, Room 3.32
>> Am Fallturm 1
>> 28359 Bremen, DE
>> 
>> http://www.hmi.uni-bremen.de/
>> 
>>> Il giorno 24 mag 2024, alle ore 22:20, Md. Jahid Hasan Sagor 
>>> mailto:md.sa...@maine.edu>> ha scritto:
>>> 
>>> Hi Dear QE Experts,
>>> 
>>> I am trying to calculate second order force constants for GaAs. I 
>>> successfully ran pw.x, but after that when I ran ph.x, I got the following 
>>> error.
>>> 
>>> ask # 0 from phq_readin : error # 1 no electric. field with metals
>>> 
>>> Input files are attached here. I have used epsil = .true. for phonon 
>>> calculation to calculate born charge and dielectric constant.
>>> Would you please give some solutions for this?
>>> 
>>> Best
>>> Md Jahid Hasan
>>> Mechanical Engg
>>> PhD Student
>>> University of Maine
>>> 
>>> http://ph.in/ >___
>>> The Quantum ESPRESSO community stands by the Ukrainian
>>> people and expresses its concerns about the devastating
>>> effects that the Russian military offensive has on their
>>> country and on the free and peaceful scientific, cultural,
>>> and economic cooperation amongst peoples
>>> ___
>>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu 
>>> )
>>> users mailing list users@lists.quantum-espresso.org 
>>> 
>>> https://lists.quantum-espresso.org/mailman/listinfo/users
>> 
>> ___
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>> people and expresses its concerns about the devastating
>> effects that the Russian military offensive has on their
>> country and on the free and peaceful scientific, cultural,
>> and economic cooperation amongst peoples
>> ___
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>> )
>> users mailing list users@lists.quantum-espresso.org 
>> 
>> https://lists.quantum-espresso.org/mailman/listinfo/users

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Re: [QE-users] Error while phonon calculation (ph.x)

[Md. Jahid Hasan Sagor]

Hi Lorenzo,

Thank you for your response. But Here I am using GaAs, it's a
semiconductor, but still I am getting the message.

Thanks

Best
Hasan

On Fri, May 24, 2024 at 4:51 PM Lorenzo Bastonero 
wrote:

> Hello,
>
> Dielectric constant in metals is “infinite”. There’s no static response to
> a static electric field (you would generate an electric current).
> As such, any long-range correction to the force-constants is not needed in
> metals, if that is the reason why you were trying to compute these
> quantities.
>
> Best,
> Lorenzo
>
> 
> Lorenzo Bastonero
>
> PhD Student
> U Bremen Excellence Chair,
> Bremen Center for Computational Materials Science,
> and MAPEX Center for Materials and Processes
>
> University of Bremen
> Faculty of Production Engineering
> TAB-Building, Room 3.32
> Am Fallturm 1
> 28359 Bremen, DE
>
> http://www.hmi.uni-bremen.de/
>
> Il giorno 24 mag 2024, alle ore 22:20, Md. Jahid Hasan Sagor <
> md.sa...@maine.edu> ha scritto:
>
> Hi Dear QE Experts,
>
> I am trying to calculate second order force constants for GaAs. I
> successfully ran pw.x, but after that when I ran ph.x, I got the following
> error.
>
> *ask # 0 from phq_readin : error # 1 no electric. field with metals*
>
> Input files are attached here. I have used epsil = .true. for phonon
> calculation to calculate born charge and dielectric constant.
> Would you please give some solutions for this?
>
> Best
> Md Jahid Hasan
> Mechanical Engg
> PhD Student
> University of Maine
>
> ___
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> ___
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> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
> ___
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> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
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Re: [QE-users] Error while phonon calculation (ph.x)

[Lorenzo Bastonero]

Hello,

Dielectric constant in metals is “infinite”. There’s no static response to a 
static electric field (you would generate an electric current).
As such, any long-range correction to the force-constants is not needed in 
metals, if that is the reason why you were trying to compute these quantities.

Best,
Lorenzo


Lorenzo Bastonero

PhD Student
U Bremen Excellence Chair,
Bremen Center for Computational Materials Science,
and MAPEX Center for Materials and Processes

University of Bremen
Faculty of Production Engineering
TAB-Building, Room 3.32
Am Fallturm 1
28359 Bremen, DE

http://www.hmi.uni-bremen.de/

> Il giorno 24 mag 2024, alle ore 22:20, Md. Jahid Hasan Sagor 
>  ha scritto:
> 
> Hi Dear QE Experts,
> 
> I am trying to calculate second order force constants for GaAs. I 
> successfully ran pw.x, but after that when I ran ph.x, I got the following 
> error.
> 
> ask # 0 from phq_readin : error # 1 no electric. field with metals
> 
> Input files are attached here. I have used epsil = .true. for phonon 
> calculation to calculate born charge and dielectric constant.
> Would you please give some solutions for this?
> 
> Best
> Md Jahid Hasan
> Mechanical Engg
> PhD Student
> University of Maine
> 
> ___
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> ___
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> users mailing list users@lists.quantum-espresso.org
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[QE-users] Error while phonon calculation (ph.x)

[Md. Jahid Hasan Sagor]

Hi Dear QE Experts,

I am trying to calculate second order force constants for GaAs. I
successfully ran pw.x, but after that when I ran ph.x, I got the following
error.

*ask # 0 from phq_readin : error # 1 no electric. field with metals*

Input files are attached here. I have used epsil = .true. for phonon
calculation to calculate born charge and dielectric constant.
Would you please give some solutions for this?

Best
Md Jahid Hasan
Mechanical Engg
PhD Student
University of Maine


ph.in
Description: Binary data


scf.in
Description: Binary data
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[QE-users] SCF Cannot Converge for Adsorption of CO on Ni111

[Chao Xu via users]

Hi all,

I am trying to calculate the adsorption energy of carbon monoxide on Ni 111, 
but my scf calculation did not converge. I have tried with the PBE PAW scalar 
relativistic pseudopotential and full relativistic pps. It worked with Norm 
Conserving pps, but it would end up with a carbon atom sank in the metal which 
should not happen based on other literature calculations. I have found people 
successfully calculating it with QE 5.1, but it did not work for me with QE 7.0 
GPU version. Please see below for my QE input, any help is appreciated.

   calculation  = 'scf'
   verbosity= 'high'
   tstress  = .true.
   tprnfor  = .true.
   disk_io  = 'none'
   pseudo_dir   = '/global/homes/x/xuchao/espresso/pseudo'
/

   ecutwfc  = 40
   ecutrho  = 400
   nosym= .true.
   occupations  = 'smearing'
   degauss  = 0.001
   smearing = 'mv'
   input_dft= 'RPBE'
   vdw_corr = 'dft-d3'
   dftd3_version= 4
   dftd3_threebody  = .true.
   ntyp = 3
   nat  = 6
   ibrav= 0
/

   electron_maxstep = 500
   mixing_mode  = 'local-TF'
   mixing_beta  = 0.1
/

/

/

ATOMIC_SPECIES
Ni 58.6934 Ni.pbe-spn-kjpaw_psl.1.0.0.UPF
O 15.999 O.pbe-n-kjpaw_psl.1.0.0.UPF
C 12.011 C.pbe-n-kjpaw_psl.1.0.0.UPF

K_POINTS automatic
5 5 1  0 0 0

CELL_PARAMETERS angstrom
2.49394301438380 0.00 0.00
1.24697150719190 2.15981800604711 0.00
0.00 0.00 40.10888783281887

ATOMIC_POSITIONS angstrom
Ni 0.00 0.00 17.00  0 0 0
Ni 1.2469715072 0.7199393353 19.0362959443  0 0 0
Ni 2.4939430144 1.4398786707 21.1327864903
Ni 0.00 0.00 23.2459150247
O 1.2469715072 0.7199393353 26.3844180932
C 1.2469715072 0.7199393353 25.2459150247

Best,
Chao Xu
PhD. Candidate at Northeastern University, Boston

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[QE-users] AMS2024 release: QE integration, on-the-fly ML potentials, reaction discovery

[Fedor Goumans via users]

Dear colleagues,

The SCM team and its collaborators are happy to announce the 2024 
release of the Amsterdam Modeling Suite.


AMS2024 offers Quantum ESPRESSO integration with the central AMS driver, 
which enables advanced reaction exploration as well as on-the-fly 
training of machine learning potentials in a comprehensive platform 
where you can build workflows both from a graphical and a python user 
interface.


For more details, check out the release notes: www.scm.com/ams2024

As always: we love to hear your feedback on this version and what you 
would like to see in future updates!


Kind regards,

Fedor

--
Dr. T. P. M. (Fedor) Goumans
Chief Customer Officer
Software for Chemistry & Materials BV
De Boelelaan 1083
1081 HV Amsterdam, The Netherlands
T +31 20 598 7625
https://www.scm.com
https://twitter.com/SCM_Amsterdam
https://www.linkedin.com/company/software-for-chemistry-&-materials

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[QE-users] Reg. surface absorption energy

[Akhil g.nair via users]

Dear all,
I need to calculate the adsorption energy of Cl- ion on the ferrite (bcc) phase 
on the (100) plane. My supercell of ferrite (2x2x2) consists of 16 Fe atoms.
My question is:1. How to attach this Cl- ion on the surface?2. Should the 
lattice parameter of ferrite be changed to accommodate Cl- ion on the 
surface?3. OR the lattice parameter should be as that of ferrite?4. Should such 
a kind of calculation be "relax" OR "vc-relax"?

Please help me in this regard.
Thanking you,
Best regards
Akhil NairResearch scholar,HBNI, India___
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[QE-users] ?????? [SPAM] pw.x k_points problem

[???? via users]

I provide them in the attached files.Thanks!





1158405...@qq.com








--  --
??: 
   "Paolo Giannozzi"

https://agenda.infn.it/event/39573/

111.in
Description: Binary data


111.out
Description: Binary data


gamma.in
Description: Binary data


gamma.out
Description: Binary data
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Re: [QE-users] Re - K_POINTS problem of band_interpolation.x

[Paolo Giannozzi]

Your file contains CR/LF spurious characters. I am not 100% sure, but 
99%, yes.


Paolo

On 19/05/2024 07:06, 赵帅 wrote:


Non si ricevono spesso messaggi di posta elettronica da 
zhaosh...@cqut.edu.cn. Informazioni sul perché è importante 




Dear Ivan,

Thank you very much for your suggestion.

I copy the input file into the example directory. When I run it, the 
error still exists.


The input file is:


   method = 'fourier'
   miller_max = 7
/
ROUGHNESS
   3
   1.0d0  0.50d0  0.250d0
K_POINTS tpiba_b
   5
   0.00  0.00  0.00 10
   1.00  0.00  0.00 10
   1.00  0.25  0.25 10
   0.50  0.50  0.50 10
   0.00  0.00  0.00 1


The output file is:

PROGRAM: band_interpolation
k_points = none

  %%
      Error in routine band_interpolation (1):
       K_POINTS card must be specified with tpiba_b
  %%

      stopping ...


I tried run it with:

band_interpolation.x < fourier.in > fourier.out
band_interpolation.x -inp fourier.in > fourier.out
band_interpolation.x -input fourier.in > fourier.out

and got the same result. The QE version is 7.2.

Best regards,

Shuai Zhao
Chongqing University of Technology




2024年5月17日 00:31，Ivan Carnimeo  写道：

It seems there is something that needs to be fixed to enable reading 
input with k-points labels.


You can provide k-points coordinates instead, as in the example input 
file:


https://gitlab.com/QEF/q-e/-/blob/develop/PP/examples/exx_interpolated_bands_example/pbe_fourier/fourier.in

IC

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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
X SCUOLA ENERGIE RINNOVABILI 16-21/9/2024 - PRE-ISCRIZIONE 
https://agenda.infn.it/event/39573/

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Re: [QE-users] [SPAM] pw.x k_points problem

[Paolo Giannozzi]

Can't be. PLease provide your input and output

Paolo

On 22/05/2024 18:02, 凉言 via users wrote:

Hello all,
I have tried to calculate the 'scf' of a supercell with qe-7.0, while i 
find the 'total energy' and the 'force' are different between 'k_points 
gamma' and 'k_points {automatic} 1 1 1 0 0 0' , all the other parameters 
are consistent. I wonder why there is a large error between them.

Best wishes!




--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
X SCUOLA ENERGIE RINNOVABILI 16-21/9/2024 - PRE-ISCRIZIONE 
https://agenda.infn.it/event/39573/

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[QE-users] [SPAM] pw.x k_points problem

[???? via users]

Hello all,
I have tried to calculate the 'scf' of a supercell with qe-7.0, while i find 
the 'total energy' and the 'force' are different between 'k_points gamma' and 
'k_points {automatic} 1 1 1 0 0 0' , all the other parameters are consistent. I 
wonder why there is a large error between them. 
Best wishes!



1158405...@qq.com



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[QE-users] Web site issue

[Giovanni Cantele]

Hi,

I would like to ask some Quantum ESPRESSO website administrator to help me.
Unfortunately, trying to download QE on a new computer, I misspelled the
passwd maybe too many times (3 or 4). Now I'm locked and I cannot access
the website anymore.

The odd thing is that trying to access the site from the old computer,
having a different IP, i'm blocked too!

I hope some can help me.

Thanks.
Giovanni

-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cant...@spin.cnr.it 
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: https://sites.google.com/view/giovanni-cantele/home
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Re: [QE-users] hp.x - appropriate way to handle single dopant

[Abdesalem Houari via users]

Of course, I fully agree with you !Either you go with a 64 atoms cell (3.125 % 
doping) calculation which could take several weeks ... or just assume that the 
parameters obtained from 8 atoms unit cell (25% doping) are good enough and use 
them in the super cell.
For the U parameter, it could be safe to adopt the second strategy, since it is 
an on-site parameter. For the inter-site V, however, the local environment (the 
neighboring atoms) is important.  

A different method is hybrid functionals which are known to be accurate and can 
capture very well the missed physics.You can for example try HSE 06. One can 
starts with pure ZnS to see the fraction of the EXX (HF exchange) needed to 
match the well known experimental results, and then use this fraction in the 
doped system.
This is just a suggestion... I can't say, but I guess that the calculation time 
would less than the few weeks of DFT+U+V.
Best 
AH  
      

   On Wednesday, 22 May 2024 at 08:59:39 am GMT+1, Abdul Muhaymin 
 wrote:  
 
  
Dear Dr. HOUARI,
 
 Thank you for your reply. I did not correct the band gap in any system. I am 
hoping if I apply some U parameter to Zn-3d, Co-3d and maybe to S-3p, I can 
capture the physics better. In this pursuit, some V parameter might also be an 
option. But this is not the problem I am facing. I am facing problem on how to 
obtain these U and V values. For undoped, periodic system, we can get the value 
using hp.x with simple unit cell. But the problem is for aperiodic doped system 
like the one I have. 
 
 As you said, the calculated U from the 8 atoms ZnS unit cell is probably okay 
to use for 64 atoms supercell. But if I dope the unit cell (to get the U value 
of Co), this system (25% doping) is much different than the 64 atoms supercell 
(3.125% doping). And when I am trying to run hp.x directly for the 64 atoms (U 
applied only to the single Co), only a single iteration of 1 q point takes an 
hour using 2240 CPUs. So, it would take weeks to complete a calculation! 
 
 I am hoping maybe I can calculate the U parameter separately for Co unit cell 
(i.e., Co-HCP) and then maybe for Zn and S from ZnS unit cell. But I have no 
rationale to support that it should work. And also the inter-site parameters 
cannot be obtained following this. 
 
 Sincerely,
 Abdul
 
 On 5/21/2024 7:03 PM, Abdesalem Houari wrote:
  
 
  Dear Abdul Muhaymen, 
  You say that your results are fine, except the band gap ! How did you correct 
it in pure ZnS, before Co-doping ? 
  The most commun way in DFT is hybrid functionals (like HSE 06), which 
obviously are very demanding in computational cost.  So the DFT+U (+V) could be 
a nice alternative. Here I think you might need on-site U not only for Co, but 
also for Zn (and as you said may be S). Since ZnS is a band insulator and 
covalent compound, the inter-site V could play an important role. 
  In principle U and V parameters are neither transferable nor universal, but 
in your case ( calculated U from 8 atoms unit cell to use in 64 atoms 
supercell), I guess it should be OK !
  
  Best regards
  
   
  
   =
  Dr. Abdesalem HOUARI 
---
 Department of physics, Theoretical Physics Laboratory
 University of Bejaia-06000. Algeria.
 E-mail: abdeslam.hou...@univ-bejaia.dz & habds...@yahoo.fr
 https://sites.google.com/site/houariabdeslam/homepage
 ===

  
  On Tuesday, 21 May 2024 at 04:17:30 am GMT+1, Abdul Muhaymin via users 
 wrote:  
  
   Hello all,
  
  I am investigating single TM dopant in wide band gap semiconductors such 
  as Co in ZnS. I am using a 64 atoms supercell where I replaced one of 
  the Zn atom with a Co atom. I tested several convergence with respect to 
  the supercell size. My results seem fine except the band gap. Now I want 
  to apply the U correction to that Co-3d (and maybe to S-2p). For this, 
  is it possible to use the unit cell (8 atoms) and run hp.x to get the U 
  values? Or do I have to run hp.x with the large supercell (2*2*2 unit 
  cell=64 atoms)?
  
  Also, at the beginning of our studies, during the structural relaxation 
  phase, we first found our lattice parameter for the host semiconductor 
  from multiple scf calculations and subsequently running an eos analysis 
  (ev.x). Then we ran relax calculation but not vc-relax. We keep this 
  lattice parameter constant and when introducing new dopants, we only 
  vary the atomic positions (calculation='relax'). In this case, when 
  running hp.x, could we replace the vc-relax calculation with relax 
  calculation to self-consistently get the U values?
  
  Thanks,
  Abdul Muhaymin
  Graduate (MS) student, Materials Science and Nanotechnology
  Bilkent University, Ankara.
  
  ___
  The Quantum ESPRESSO community stands by the Ukrainian
  people and expresses its concerns about the 

Re: [QE-users] hp.x - appropriate way to handle single dopant

[Abdul Muhaymin via users]

Dear Dr. HOUARI,

Thank you for your reply. I did not correct the band gap in any system. 
I am hoping if I apply some U parameter to Zn-3d, Co-3d and maybe to 
S-3p, I can capture the physics better. In this pursuit, some V 
parameter might also be an option. But this is not the problem I am 
facing. I am facing problem on how to obtain these U and V values. For 
undoped, periodic system, we can get the value using hp.x with simple 
unit cell. But the problem is for aperiodic doped system like the one I 
have.


As you said, the calculated U from the 8 atoms ZnS unit cell is probably 
okay to use for 64 atoms supercell. But if I dope the unit cell (to get 
the U value of Co), this system (25% doping) is much different than the 
64 atoms supercell (3.125% doping). And when I am trying to run hp.x 
directly for the 64 atoms (U applied only to the single Co), only a 
single iteration of 1 q point takes an hour using 2240 CPUs. So, it 
would take weeks to complete a calculation!


I am hoping maybe I can calculate the U parameter separately for Co unit 
cell (i.e., Co-HCP) and then maybe for Zn and S from ZnS unit cell. But 
I have no rationale to support that it should work. And also the 
inter-site parameters cannot be obtained following this.


Sincerely,
Abdul

On 5/21/2024 7:03 PM, Abdesalem Houari wrote:

Dear Abdul Muhaymen,

You say that your results are fine, except the band gap ! How did you 
correct it in pure ZnS, before Co-doping ?
The most commun way in DFT is hybrid functionals (like HSE 06), which 
obviously are very demanding in computational cost. So the DFT+U (+V) 
could be a nice alternative. Here I think you might need on-site U not 
only for Co, but also for Zn (and as you said may be S). Since ZnS is 
a band insulator and covalent compound, the inter-site V could play an 
important role.


In principle U and V parameters are neither transferable nor 
universal, but in your case ( calculated U from 8 atoms unit cell to 
use in 64 atoms supercell), Iguess it should be OK !


Best regards



=
Dr. Abdesalem HOUARI
---
Department of physics, Theoretical Physics Laboratory
University of Bejaia-06000. Algeria.
E-mail: abdeslam.hou...@univ-bejaia.dz & habds...@yahoo.fr
https://sites.google.com/site/houariabdeslam/homepage
===


On Tuesday, 21 May 2024 at 04:17:30 am GMT+1, Abdul Muhaymin via users 
 wrote:



Hello all,

I am investigating single TM dopant in wide band gap semiconductors such
as Co in ZnS. I am using a 64 atoms supercell where I replaced one of
the Zn atom with a Co atom. I tested several convergence with respect to
the supercell size. My results seem fine except the band gap. Now I want
to apply the U correction to that Co-3d (and maybe to S-2p). For this,
is it possible to use the unit cell (8 atoms) and run hp.x to get the U
values? Or do I have to run hp.x with the large supercell (2*2*2 unit
cell=64 atoms)?

Also, at the beginning of our studies, during the structural relaxation
phase, we first found our lattice parameter for the host semiconductor
from multiple scf calculations and subsequently running an eos analysis
(ev.x). Then we ran relax calculation but not vc-relax. We keep this
lattice parameter constant and when introducing new dopants, we only
vary the atomic positions (calculation='relax'). In this case, when
running hp.x, could we replace the vc-relax calculation with relax
calculation to self-consistently get the U values?

Thanks,
Abdul Muhaymin
Graduate (MS) student, Materials Science and Nanotechnology
Bilkent University, Ankara.

___
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Re: [QE-users] hp.x - appropriate way to handle single dopant

[Abdesalem Houari via users]

Dear Abdul Muhaymen,
You say that your results are fine, except the band gap ! How did you correct 
it in pure ZnS, before Co-doping ? 
The most commun way in DFT is hybrid functionals (like HSE 06), which obviously 
are very demanding in computational cost.  So the DFT+U (+V) could be a nice 
alternative. Here I think you might need on-site U not only for Co, but also 
for Zn (and as you said may be S). Since ZnS is a band insulator and covalent 
compound, the inter-site V could play an important role.
In principle U and V parameters are neither transferable nor universal, but in 
your case ( calculated U from 8 atoms unit cell to use in 64 atoms supercell), 
I guess it should be OK !

Best regards

 

=
Dr. Abdesalem 
HOUARI---
Department of physics, Theoretical Physics Laboratory
University of Bejaia-06000. Algeria.
E-mail: abdeslam.hou...@univ-bejaia.dz & habds...@yahoo.fr
https://sites.google.com/site/houariabdeslam/homepage
===
 

On Tuesday, 21 May 2024 at 04:17:30 am GMT+1, Abdul Muhaymin via users 
 wrote:  
 
 Hello all,

I am investigating single TM dopant in wide band gap semiconductors such 
as Co in ZnS. I am using a 64 atoms supercell where I replaced one of 
the Zn atom with a Co atom. I tested several convergence with respect to 
the supercell size. My results seem fine except the band gap. Now I want 
to apply the U correction to that Co-3d (and maybe to S-2p). For this, 
is it possible to use the unit cell (8 atoms) and run hp.x to get the U 
values? Or do I have to run hp.x with the large supercell (2*2*2 unit 
cell=64 atoms)?

Also, at the beginning of our studies, during the structural relaxation 
phase, we first found our lattice parameter for the host semiconductor 
from multiple scf calculations and subsequently running an eos analysis 
(ev.x). Then we ran relax calculation but not vc-relax. We keep this 
lattice parameter constant and when introducing new dopants, we only 
vary the atomic positions (calculation='relax'). In this case, when 
running hp.x, could we replace the vc-relax calculation with relax 
calculation to self-consistently get the U values?

Thanks,
Abdul Muhaymin
Graduate (MS) student, Materials Science and Nanotechnology
Bilkent University, Ankara.

___
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[QE-users] PAW potentials for s-block

[Parvathy Parameswaran]

Dear QE Community,
I require PAW potentials for s-block elements at pbe level where only the 
valence ns orbital is represented by plane waves, and the rest as a 
pseudopotential. Any leads would be helpful.
Best,
Parvathy
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[QE-users] hp.x - appropriate way to handle single dopant

[Abdul Muhaymin via users]

Hello all,

I am investigating single TM dopant in wide band gap semiconductors such 
as Co in ZnS. I am using a 64 atoms supercell where I replaced one of 
the Zn atom with a Co atom. I tested several convergence with respect to 
the supercell size. My results seem fine except the band gap. Now I want 
to apply the U correction to that Co-3d (and maybe to S-2p). For this, 
is it possible to use the unit cell (8 atoms) and run hp.x to get the U 
values? Or do I have to run hp.x with the large supercell (2*2*2 unit 
cell=64 atoms)?


Also, at the beginning of our studies, during the structural relaxation 
phase, we first found our lattice parameter for the host semiconductor 
from multiple scf calculations and subsequently running an eos analysis 
(ev.x). Then we ran relax calculation but not vc-relax. We keep this 
lattice parameter constant and when introducing new dopants, we only 
vary the atomic positions (calculation='relax'). In this case, when 
running hp.x, could we replace the vc-relax calculation with relax 
calculation to self-consistently get the U values?


Thanks,
Abdul Muhaymin
Graduate (MS) student, Materials Science and Nanotechnology
Bilkent University, Ankara.

___
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Re: [QE-users] how to choose the number of processors (-np with -npool)

[Giovanni Cantele]

Dear Bouafia,

you might look for parallelization hints  on the website. The correct use
of the available resources depends on the architecture of your computer and
on the size of the calculation.

You should first understand if the result you find in terms of
computational time are due to the fact that the size of your system is too
small (I would not use 18 processors for bulk silicon, for example)
or to the fact that the two nodes are not efficient in terms of inter-node
communication.

This being said, if 18 processors are a good starting point, you might try
with 36 with -npool 2. This will partition your 36 processors into two
groups of 18 processors, each dealing with one half of the k-points.
This will work only if your calculation comprises at least two k-points.
Giovanni

-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cant...@spin.cnr.it 
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: https://sites.google.com/view/giovanni-cantele/home


Il giorno lun 20 mag 2024 alle ore 13:26 H. BOUAFIA <
hamza_boua...@hotmail.com> ha scritto:

> Hi
> For two nodes of 18 processors each, how to choose the number of
> processors (-np with -npool) because the calculation with a single node
> (-np 18) is much faster than that with two nodes (-np 36).
> Sincerely
> H Bouafia
> ___
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
>
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[QE-users] Re - K_POINTS problem of band_interpolation.x

[Ivan Carnimeo]

Dear Shuai,
I cannot reproduce the error, I have copied the input file attached in your 
last email and launched band_interpolation.x with qe version 7.2, using the xml 
file of pbe_fourier example. It works as expected.

IC

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[QE-users] how to choose the number of processors (-np with -npool)

[H. BOUAFIA]

Hi
For two nodes of 18 processors each, how to choose the number of processors 
(-np with -npool) because the calculation with a single node (-np 18) is much 
faster than that with two nodes (-np 36).
Sincerely
H Bouafia
___
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Re: [QE-users] N2 unit cell

[Giovanni Cantele]

Dear Vishva,

I'm maybe misunderstanding your question, but are you looking for the
properties of a N2 molecule?
You're speaking about the magnetization of N2 that indeed should turn out
to be zero. However your input file contains 20 atoms.
If you try to visualize your structure, that is always a good practice
before running any calculation,
it appears like a small N20 cluster, where some N atoms seem to have just
two bonds, other N atoms three bonds. Moreover, the size of the cubic
cell seems to be sufficiently small to make those clusters at list
partially interacting with each other. If this is the case, no warranty that
the system you're simulating is not magnetic.

N2 molecule is correctly reproduced (with its zero magnetization and its
1.10 bond length) by this file

calculation = 'relax'
pseudo_dir =  './'
outdir =  './tmp'
 forc_conv_thr = 1.0d-3
 etot_conv_thr = 1.0d-4
/


  ibrav = 1
  A=  10
  nat = 2
  ntyp = 1
  nspin=2
  starting_magnetization(1)=1.0
  degauss =  1.0e-02
  ecutrho =  450
  ecutwfc =  50
  occupations = "smearing"
  smearing= "gaussian"
/


conv_thr =  1.0e-06
electron_maxstep = 500
mixing_beta  =  7.0e-01
startingpot  = "atomic"
startingwfc  = "atomic+random"
/

/


ATOMIC_SPECIES
N 14.0067 N.pbe-n-rrkjus_psl.1.0.0.UPF

ATOMIC_POSITIONS {angstrom}
 N0.0  0.0  0.0
 N1.5  0.0  0.0

K_POINTS {gamma}


--
Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cant...@spin.cnr.it 
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: https://sites.google.com/view/giovanni-cantele/home


Il giorno lun 20 mag 2024 alle ore 08:24 VISHVA JEET ANAND via users <
users@lists.quantum-espresso.org> ha scritto:

> Dear users
> I have two quick queries, first can we relax
> N2 (diatom) unit cell in QE and second is I attached here my input and
> output file of the N2 unit cell please check these files. In the
> magnetization calculation I got 10.51 bohr /unit cell but N2 should have
> 0.0 magnetization.
>
> --
> With Regards
> Vishva Jeet Anand
> Research Scholar
> Department of Chemistry
>
> ___
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
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[QE-users] N2 unit cell

[VISHVA JEET ANAND via users]

Dear users
I have two quick queries, first can we relax
N2 (diatom) unit cell in QE and second is I attached here my input and
output file of the N2 unit cell please check these files. In the
magnetization calculation I got 10.51 bohr /unit cell but N2 should have
0.0 magnetization.

-- 
With Regards
Vishva Jeet Anand
Research Scholar
Department of Chemistry


n2_mag.out
Description: chemical/gulp


n2_mag.in
Description: Binary data
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Re: [QE-users] QE installation with libXC

[Paolo Giannozzi]

It is a "feature" (!) of fortran modules: if you need to load a module 
together with a library that was compiled with that same module, you 
have to use the same compiler that was used in the compilation of the 
library. It seems to me exceedingly stupid but there isn't much that can 
be done about it.


And, by the way: never ever update your OS unless you really have to.

Paolo

On 19/05/2024 14:42, Abdesalem Houari via users wrote:

Dear Developers,

Within old Ubuntu (18.04 and 20.04) OS my installation of QE-7.1, with 
libXC, went successfully.


Now, I tried to to reinstall it within Ubuntu 23.10, and I got the 
following error:

===
Fatal Error: Cannot read module file 
‘/home/abdeslam/QEPAR/libxc-6.2.2/include/xc_f03_lib_m.mod’ opened at 
(1), because it was created by a different version of GNU Fortran


I reinstalled again the XC library libxc-6.2.2 within Ubuntu 23.10 to 
avoid such error but it persists and the code could be compiled.


I could not find where is the problem... I will be very grateful for any 
help or assistance.


Thanks a lot
Sincerely yours


==
Dr. Abdesalem HOUARI
---
Department of physics, Theoretical Physics Laboratory
University of Bejaia-06000. Algeria.
E-mail: abdeslam.hou...@univ-bejaia.dz & habds...@yahoo.fr
https://sites.google.com/site/houariabdeslam/homepage 


=

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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
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[QE-users] QE installation with libXC

[Abdesalem Houari via users]

Dear Developers,
Within old Ubuntu (18.04 and 20.04) OS my installation of QE-7.1, with libXC, 
went successfully.  

Now, I tried to to reinstall it within Ubuntu 23.10, and I got the following 
error:===
Fatal Error: Cannot read module file 
‘/home/abdeslam/QEPAR/libxc-6.2.2/include/xc_f03_lib_m.mod’ opened at (1), 
because it was created by a different version of GNU Fortran 
I reinstalled again the XC library libxc-6.2.2 within Ubuntu 
23.10 to avoid such error but it persists and the code could be compiled.
I could not find where is the problem... I will be very grateful for any help 
or assistance.
Thanks a lotSincerely yours


==
Dr. Abdesalem HOUARI
---
Department of physics, Theoretical Physics Laboratory
University of Bejaia-06000. Algeria.
E-mail: abdeslam.hou...@univ-bejaia.dz & habds...@yahoo.fr
https://sites.google.com/site/houariabdeslam/homepage
=
 ___
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Re: [QE-users] Re - K_POINTS problem of band_interpolation.x

[赵帅]

Dear Ivan,
Thank you very much for your suggestion. 

I copy the input file into the example directory. When I run it, the error 
still exists.


The input file is:


INTERPOLATION
 method = 'fourier'
 miller_max = 7
/
ROUGHNESS
 3
 1.0d0 0.50d0 0.250d0
K_POINTS tpiba_b
 5
 0.00 0.00 0.00 10
 1.00 0.00 0.00 10
 1.00 0.25 0.25 10
 0.50 0.50 0.50 10
 0.00 0.00 0.00 1






The output file is:


PROGRAM: band_interpolation
k_points = none


%%
  Error in routine band_interpolation (1):
   K_POINTS card must be specified with tpiba_b
%%


  stopping ...




I tried run it with:


band_interpolation.x < fourier.in  fourier.out
band_interpolation.x -inp fourier.in  fourier.out
band_interpolation.x -input fourier.in  fourier.out


and got the same result. The QE version is 7.2.


Best regards,


Shuai Zhao
Chongqing University of Technology




2024年5月17日 00:31，Ivan Carnimeo https://gitlab.com/QEF/q-e/-/blob/develop/PP/examples/exx_interpolated_bands_example/pbe_fourier/fourier.in

IC

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Re: [QE-users] Feo unit sell relax

[VISHVA JEET ANAND via users]

Dear Martin Matas
Thank you for the clarification.

On Wed, May 15, 2024 at 6:00 PM Ing. Martin Matas 
wrote:

> Dear Vishva,
>
> Change ibrav from 2 to 1.
>
> On the one hand, ibrav = 2 is a rhombohedron-shaped simulation cell, a
> primitive cell of the fcc structure. A rock-salt material contains 2 atoms
> in this cell.
> On the other hand, your ATOMIC_POSITIONS correspond to an 8-atom
> conventional cube-formed cell of the fcc structure (ibrav = 1).
> Hence, you describe four simulation cells instead of one, so many atoms
> overlap.
>
> This can be easily found in the pw.x input description.
>
> In addition, you will most probably need more k-points.
>
> Regards,
>
> Martin Matas
> PhD graduate
> University of West Bohemia
> Czech Republic
>
>
>  Středa, Květen 15, 2024 13:28 CEST, VISHVA JEET ANAND via users <
> users@lists.quantum-espresso.org> napsal:
>
> > Dear Users
> > I try to relax the FeO unit cell but I face a problem that is attached
> here
> > in the output file and I also attached the input file.
> > In the input file are no. of atoms right with ibrav value? In input i am
> > using angstrom atomic position exactly at the same position as crystal.
> > Please help to resolve this problem.
> >
> > --
> > With Regards
> > Vishva Jeet Anand
> > Research Scholar
> > Department of Chemistry
>
>

-- 
With Regards
Vishva Jeet Anand
Research Scholar
Department of Chemistry
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Re: [QE-users] Problem with DFPT using SCAN

[Paolo Giannozzi]

On 16/05/2024 21:39, Nupur Mehra wrote:

I'm trying to perform a DFPT calculation using the SCAN functional. I 
tried to do it using the QE version 6.4.1 first but I ran into the issue 
about the phonon code with meta-GGA functionals not being available.


they aren't yet, and I doubt they are going to be available any time soon


I was suggested to use another version of QE (5.1.1) to do this calculation.


bad advice

Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
AVAILABLE POSITION: 
https://physicslab.uniud.it/persone/paolo-giannozzi/prin2022

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[QE-users] Problem with DFPT using SCAN

[Nupur Mehra]

Hi all,
I'm trying to perform a DFPT calculation using the SCAN functional. I tried
to do it using the QE version 6.4.1 first but I ran into the issue about
the phonon code with meta-GGA functionals not being available. I was
suggested to use another version of QE (5.1.1) to do this calculation.
I installed QE (5.1.1) with the libxc (3.0.0). When I run a plane wave scf
calculation with SCAN, I get an error saying "SCAN: unrecognized dft". It
seems like there is some issue with linking libxc with QE. For linking
libxc with QE, I updated the make.sys.in in the install directory by doing
DFLAGS+=-D__LIBXC, LD_LIBS+=-L/path_to_libxc_lib/ -lxcf90 -lxc and
IFLAGS+=-I/path_to_libxc_include/ and then configured it. I had also tried
updating LD_LIBS+= /path_to_libxc_lib/libxc.a and then configuring as per a
previous post, but I still got the same error. I have included the
configure log file and make.sys file with the email for more information.

I would really appreciate some help with this issue.

Thank you in advance.

Best regards,

*Nupur Mehra*
PhD Student | Yue Group
Robert Frederick Smith School of Chemical and Biomolecular Engineering
Cornell University


make_sys
Description: Binary data


config.log
Description: Binary data
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Re: [QE-users] users Digest, Vol 202, Issue 12

[Jing Lian Ng]

Hello Omar and Prasenjit,

Thank you for the advice! The calculation proceeds fine now when I turn off
the dftd3_threebody tag. Another question I had in mind is that are there
particular reasons for running D3 with BJ damping or D3M/D3M-BJ instead of
the standard "zero damping" D3?

On Wed, May 15, 2024 at 5:00 AM 
wrote:

> Send users mailing list submissions to
> users@lists.quantum-espresso.org
>
> To subscribe or unsubscribe via the World Wide Web, visit
> https://lists.quantum-espresso.org/mailman/listinfo/users
> or, via email, send a message with subject or body 'help' to
> users-requ...@lists.quantum-espresso.org
>
> You can reach the person managing the list at
> users-ow...@lists.quantum-espresso.org
>
> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of users digest..."
>
>
> Today's Topics:
>
>1. Not able to converge Triplet O2 with quantum espresso v   7.2
>   (AKHILESH SHARMA 22909003)
>2. Phonon calculation with DFT-D3 correction (Jing Lian Ng)
>3. Re: Phonon calculation with DFT-D3 correction (Omar Ashour)
>4. Re: Phonon calculation with DFT-D3 correction (Ghosh, Prasenjit)
>5. [SPAM] Inquiry Regarding the libxc (=?ISO-8859-1?B?emhvdWNoYW8=?=)
>6. Re: [SPAM] Inquiry Regarding the libxc (Paolo Giannozzi)
>
>
> --
>
> Message: 1
> Date: Tue, 14 May 2024 15:58:23 +0530
> From: AKHILESH SHARMA 22909003 
> To: users@lists.quantum-espresso.org
> Subject: [QE-users] Not able to converge Triplet O2 with quantum
> espresso v  7.2
> Message-ID:
>  aapas...@mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Hello everyone
>
> I'm currently facing challenges in optimizing the triplet state of an
> dioxygen molecule within Quantum espresso version7.2. In order to calculate
> the change in  energy in my reaction pathway, it requires the energy of a
> dioxygen molecule. I've already set up the calculation with the parameters
> specified in the input file but at the end it is not converging. Below,
> I've provided both the input and output files for your reference and I have
> also attached the image of the error. I would greatly appreciate your
> assistance in resolving this issue.
> [image: image (1).png]
> -- next part --
> An HTML attachment was scrubbed...
> URL: <
> http://lists.quantum-espresso.org/pipermail/users/attachments/20240514/11ab47a1/attachment-0001.html
> >
> -- next part --
> A non-text attachment was scrubbed...
> Name: image (1).png
> Type: image/png
> Size: 45499 bytes
> Desc: not available
> URL: <
> http://lists.quantum-espresso.org/pipermail/users/attachments/20240514/11ab47a1/attachment-0001.png
> >
> -- next part --
> A non-text attachment was scrubbed...
> Name: T_O2.in
> Type: application/octet-stream
> Size: 1035 bytes
> Desc: not available
> URL: <
> http://lists.quantum-espresso.org/pipermail/users/attachments/20240514/11ab47a1/attachment-0002.obj
> >
> -- next part --
> A non-text attachment was scrubbed...
> Name: T_O2.out
> Type: application/octet-stream
> Size: 39829 bytes
> Desc: not available
> URL: <
> http://lists.quantum-espresso.org/pipermail/users/attachments/20240514/11ab47a1/attachment-0003.obj
> >
>
> --
>
> Message: 2
> Date: Tue, 14 May 2024 16:50:28 -0500
> From: Jing Lian Ng 
> To: users@lists.quantum-espresso.org
> Subject: [QE-users] Phonon calculation with DFT-D3 correction
> Message-ID:
>  xek...@mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Hello all,
>
> I am currently trying to perform phonon calculation with DFT-D3 correction.
> Based on what I read from d3hess.x documentation, I believe I can include
> dispersion effects on vibrational frequencies by:
>
>1. Relax / Scf calculation
>2. run d3hess.x
>3. run ph.x
>
> However, I encounter an error on step2, with the error message being:
>
>  %%%
>  task #28
>  from pbcgdisp : error # 1
>  Atom displacement not implemented with the threebody term
>  %%
>
> My input file for scf is as follows:
>
> ##
> /
> 
>ntyp = 1
>nat  = 2
>ibrav= 0
>ecutwfc = 100
>ecutrho = 400
>vdw_corr = 'DFT-D3'
> /
> 
>mixing_mode = 'plain'
>mixing_beta = 0.3
> /
> 
> /
> 
> /
> ATOMIC_SPECIES
> H 1.008 H.upf
>
> CELL_PARAMETERS angstrom
> 5.216575 0.00 0.00
> 0.00 6.049260 0.00
> -6.40884630521040 0.00 36.38325638013446
> ##
>
> Can someone advise 

Re: [QE-users] Error in routine memory_report (1): more bands than PWs!

[Paolo Giannozzi]

You have forgotten to set the correct lattice parameter somewhere: your 
structure is extremely dense


Paolo
On 15/05/2024 12:13, Максим Арсентьев wrote:

Dear users and developers,
After running carbon allotrope relaxation I got this error:
Error in routine memory_report (1): more bands than PWs!
Best regards,
Dr. Maxim Arsentev
Research Fellow of Infochemistry Scientific Center (ISC)
ITMO University

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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
AVAILABLE POSITION: 
https://physicslab.uniud.it/persone/paolo-giannozzi/prin2022

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[QE-users] Re - K_POINTS problem of band_interpolation.x

[Ivan Carnimeo]

It seems there is something that needs to be fixed to enable reading input with 
k-points labels.

You can provide k-points coordinates instead, as in the example input file:

https://gitlab.com/QEF/q-e/-/blob/develop/PP/examples/exx_interpolated_bands_example/pbe_fourier/fourier.in

IC

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Re: [QE-users] [SPAM] temperature of the output electronic properties in QE

[Md. Jahid Hasan Sagor]

Hi,

Thank you for your response. So, if I use the CIF files cell
structure (@298 K), and run the QE without optimizing the atoms
position/Unit cell, the output of QE will be at that temperature (@298K),
right?. However, if I optimize the cell structure/atom position using
vc-relax.in/relax.in, the output of QE will be at 0 K ?

Thanks!

Best
Md Jahid Hasan
PhD Student
University of Maine

On Thu, May 16, 2024 at 11:42 AM Husak Michal via users <
users@lists.quantum-espresso.org> wrote:

> Data obtained by vc-relax corresponds to 0 K.
> Data obtained by relax with RT cell parameters fixed corresponds
> to not relaxed QM minimum with undefined temperature.
> To describe correctly structure at given temperature you must use quantum
> dynamic calculations ...
>
> Michal Husak
> UCT Prague
> 
> From: users  on behalf of Md.
> Jahid Hasan Sagor 
> Sent: Thursday, May 16, 2024 4:34:41 PM
> To: Quantum ESPRESSO users Forum
> Subject: [SPAM] [QE-users] temperature of the output electronic properties
> in QE
>
> Hi,
>
> What's the temperature of the output electronic properties, even if we use
> 298 K cell info (atom position) as an input?
>  Normally to prepare input file (structure of materials) for QE, I
> searched the corresponding CIF file from this website (
> http://www.crystallography.net/cod/result.php), after that I use Vesta to
> get the relevant atomic positions and lattice parameter. I have a question
> regarding that. Most of the CIF files cell temperature are at 298 K, so if
> we use the structural data from that CIF (298 K) and run QE( after
> performing Optimizing atomic positions (relax.in),
> optimizing Unit cell (vc-relax.in)) to find
> electronic properties (e.g, density of states, fermi level), Are the output
> data of QE represent the temperature of 0 K?
>
> Thanks
>
> Best
> Md Jahid Hasan
> PhD Student
> University of Maine
> ___
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> ___
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>
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Re: [QE-users] [SPAM] temperature of the output electronic properties in QE

[Husak Michal via users]

Data obtained by vc-relax corresponds to 0 K.
Data obtained by relax with RT cell parameters fixed corresponds
to not relaxed QM minimum with undefined temperature.
To describe correctly structure at given temperature you must use quantum
dynamic calculations ...

Michal Husak
UCT Prague

From: users  on behalf of Md. Jahid 
Hasan Sagor 
Sent: Thursday, May 16, 2024 4:34:41 PM
To: Quantum ESPRESSO users Forum
Subject: [SPAM] [QE-users] temperature of the output electronic properties in QE

Hi,

What's the temperature of the output electronic properties, even if we use 298 
K cell info (atom position) as an input?
 Normally to prepare input file (structure of materials) for QE, I searched the 
corresponding CIF file from this website 
(http://www.crystallography.net/cod/result.php), after that I use Vesta to get 
the relevant atomic positions and lattice parameter. I have a question 
regarding that. Most of the CIF files cell temperature are at 298 K, so if we 
use the structural data from that CIF (298 K) and run QE( after performing 
Optimizing atomic positions (relax.in), optimizing Unit cell 
(vc-relax.in)) to find electronic properties (e.g, density 
of states, fermi level), Are the output data of QE represent the temperature of 
0 K?

Thanks

Best
Md Jahid Hasan
PhD Student
University of Maine
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[QE-users] temperature of the output electronic properties in QE

[Md. Jahid Hasan Sagor]

Hi,

What's the temperature of the output electronic properties, even if we use
298 K cell info (atom position) as an input?
 Normally to prepare input file (structure of materials) for QE, I searched
the corresponding CIF file from this website (
http://www.crystallography.net/cod/result.php), after that I use Vesta to
get the relevant atomic positions and lattice parameter. I have a question
regarding that. Most of the CIF files cell temperature are at 298 K, so if
we use the structural data from that CIF (298 K) and run QE( after
performing Optimizing atomic positions (relax.in), optimizing Unit cell (
vc-relax.in)) to find electronic properties (e.g, density of states, fermi
level), Are the output data of QE represent the temperature of 0 K?

Thanks

Best
Md Jahid Hasan
PhD Student
University of Maine
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[QE-users] K_POINTS problem of band_interpolation.x

[Shuai Zhao]

Dear QE user,

I am studying the example of band_interpolation.x in the PP examples folder 
“~/qe-7.2/PP/examples/exx_interpolated_bands_example/pbe_fourier” 
I extract the pwscf.xml file directly from the filexml.tar.gz file using the 
tar commend. Then use the commend:

band_interpolation.x < fourier.in > fourier.out

and got this error:

PROGRAM: band_interpolation
k_points = none

%%
 Error in routine band_interpolation (1):
  K_POINTS card must be specified with tpiba_b
 %%

 stopping …

The input file fourier.in is directly used in the folder without any 
modification:


  method = 'fourier'
  miller_max = 7
/
ROUGHNESS
  3
  1.0d0  0.50d0  0.250d0
K_POINTS { tpiba_b }
  5
   L 20
   gG 20
   X 0
   1.0 1.0 0.0 30
   gG  1

Looking forward to hear a reply. Thanks in advance.

Best regards,

Shuai Zhao
Chongqing University of Technology 
P.R. China
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Re: [QE-users] Feo unit sell relax

[Giovanni Cantele]

You're selecting, through ibrav = 2,  cubic F (fcc) lattice with lattice
constant a = 4.3988580704 A.
As the error, quite clearly shows, is with atoms 1 and 2 (of course similar
errors may show up for the other atoms),
let us consider the positions in input:
Fe0.000.000.00
Fe0.002.1994292.199429 -> 0 a/2 a/2

So, atoms 1 and 2 differ by the vector (0,a/2,a/2) that is a Bravais
lattice translation of cubic fcc. This means that in the input there are
atoms that are equivalent for periodicity.

What you should do depends on what you would do. Either you're adding atoms
that are not needed in the input or you are trying to build a supercell
and you have forgotten to change the lattice parameter accordingly.

The number of atoms depends on which system you want to simulate.

Giovanni

-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cant...@spin.cnr.it 
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: https://sites.google.com/view/giovanni-cantele/home


Il giorno mer 15 mag 2024 alle ore 13:28 VISHVA JEET ANAND via users <
users@lists.quantum-espresso.org> ha scritto:

> Dear Users
> I try to relax the FeO unit cell but I face a problem that is attached
> here in the output file and I also attached the input file.
> In the input file are no. of atoms right with ibrav value? In input i am
> using angstrom atomic position exactly at the same position as crystal.
> Please help to resolve this problem.
>
> --
> With Regards
> Vishva Jeet Anand
> Research Scholar
> Department of Chemistry
>
> ___
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
___
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effects that the Russian military offensive has on their
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and economic cooperation amongst peoples
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Re: [QE-users] Feo unit sell relax

[Ing . Martin Matas]

Dear Vishva,

Change ibrav from 2 to 1.

On the one hand, ibrav = 2 is a rhombohedron-shaped simulation cell, a 
primitive cell of the fcc structure. A rock-salt material contains 2 atoms in 
this cell.
On the other hand, your ATOMIC_POSITIONS correspond to an 8-atom conventional 
cube-formed cell of the fcc structure (ibrav = 1).
Hence, you describe four simulation cells instead of one, so many atoms overlap.

This can be easily found in the pw.x input description.

In addition, you will most probably need more k-points.

Regards,

Martin Matas
PhD graduate
University of West Bohemia
Czech Republic


 Středa, Květen 15, 2024 13:28 CEST, VISHVA JEET ANAND via users 
 napsal:

> Dear Users
> I try to relax the FeO unit cell but I face a problem that is attached here
> in the output file and I also attached the input file.
> In the input file are no. of atoms right with ibrav value? In input i am
> using angstrom atomic position exactly at the same position as crystal.
> Please help to resolve this problem.
> 
> -- 
> With Regards
> Vishva Jeet Anand
> Research Scholar
> Department of Chemistry

___
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[QE-users] Feo unit sell relax

[VISHVA JEET ANAND via users]

Dear Users
I try to relax the FeO unit cell but I face a problem that is attached here
in the output file and I also attached the input file.
In the input file are no. of atoms right with ibrav value? In input i am
using angstrom atomic position exactly at the same position as crystal.
Please help to resolve this problem.

-- 
With Regards
Vishva Jeet Anand
Research Scholar
Department of Chemistry


fe_relax.in
Description: Binary data


fe_relax.out
Description: chemical/gulp
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[QE-users] Query about cif file

[VISHVA JEET ANAND via users]

Dear users
I am at beginner level in Quantum espresso. I have a quick query that is
can I use conventional standard.cif is use rather than primitive.cif

-- 
With Regards
Vishva Jeet Anand
Research Scholar
Department of Chemistry
___
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[QE-users] Error in routine memory_report (1): more bands than PWs!

[Максим Арсентьев]

Dear users and developers,
 
After running carbon allotrope relaxation I got this error:
Error in routine memory_report (1): more bands than PWs!
 
Best regards,
Dr. Maxim Arsentev
Research Fellow of Infochemistry Scientific Center (ISC)
ITMO UniversityDst01_01

   prefix   = '***'
   calculation  = 'relax'
   restart_mode = 'from_scratch'
   pseudo_dir   = './'
   outdir   = './'
   forc_conv_thr= 3.8d-4
   nstep= 99
   etot_conv_thr= 1.0d-4
   tstress  = .true.
   tprnfor  = .true.
 /

   ibrav= 0
   nat  = 64
   ntyp = 1
   ecutwfc  = 40
   ecutrho  = 360
   occupations  = 'smearing'
   smearing = 'gaussian'
   degauss  = 0.0022
   !nspin   = 2
   !starting_magnetization(1) = 0.5
   !starting_magnetization(2) = 0.012
   !starting_magnetization(3) = 0.01
   !vdw_corr= 'DFT-D3'
   celldm(1)= 14.381854253590324
   celldm(1)= 1.8896447467876039
 /

   !conv_thr= 1e-9
   mixing_beta  = 0.3
   electron_maxstep = 500
 /

 /
ATOMIC_SPECIES
C  12.0107 C.pbe-n-rrkjus_psl.0.1.UPF
ATOMIC_POSITIONS (crystal)
   C  0.35392259040.35392259040.3539225904
   C  0.35392254030.14607703180.1460770318
   C  0.14607703180.14607703180.3539225403
   C  0.14607703180.35392254030.1460770318
   C  0.2457330.000.245733
   C  0.000.000.00
   C -0.000.2457330.245733
   C  0.2457330.2457330.00
   C  0.35392259040.35392259040.6460774096
   C  0.35392254030.14607703180.8539229682
   C  0.14607703180.14607703180.6460774597
   C  0.14607703180.35392254030.8539229682
   C  0.2457330.000.754267
   C  0.000.000.50
   C  0.000.2457330.754267
   C  0.2430800.2430800.50
   C  0.35392259040.64607740960.3539225904
   C  0.35392254030.85392296820.1460770318
   C  0.14607703180.85392296820.3539225403
   C  0.14607703180.64607745970.1460770318
   C  0.2430800.500.243080
   C  0.000.500.00
   C -0.000.7542670.245733
   C  0.2457330.7542670.00
   C  0.35392259040.64607740960.6460774096
   C  0.35392254030.85392296820.8539229682
   C  0.14607703180.85392296820.6460774597
   C  0.14607703180.64607745970.8539229682
   C  0.2430800.500.756920
   C  0.000.500.50
   C  0.000.7542670.754267
   C  0.2430800.7569200.50
   C  0.64607740960.35392259040.3539225904
   C  0.64607745970.14607703180.1460770318
   C  0.85392296820.14607703180.3539225403
   C  0.85392296820.35392254030.1460770318
   C  0.7542670.000.245733
   C  0.500.000.00
   C  0.500.2430800.243080
   C  0.7542670.245733   -0.00
   C  0.64607740960.35392259040.6460774096
   C  0.64607745970.14607703180.8539229682
   C  0.85392296820.14607703180.6460774597
   C  0.85392296820.35392254030.8539229682
   C  0.7542670.000.754267
   C  0.500.000.50
   C  0.500.2430800.756920
   C  0.7569200.2430800.50
   C  0.64607740960.64607740960.3539225904
   C  0.64607745970.85392296820.1460770318
   C  0.85392296820.85392296820.3539225403
   C  0.85392296820.64607745970.1460770318
   C  0.7569200.500.243080
   C  0.500.500.00
   C  0.500.7569200.243080
   C  0.7542670.754267   -0.00
   C  0.64607740960.64607740960.6460774096
   C  0.64607745970.85392296820.8539229682
   C  0.85392296820.85392296820.6460774597
   C  0.85392296820.64607745970.8539229682
   C  0.7569200.500.756920
   C  0.500.500.50
   C  0.500.7569200.756920
   C  0.7569200.7569200.50
K_POINTS automatic
5 5 5 0 0 0
CELL_PARAMETERS {alat}
   0.92736184960.000.00
   0.000.92736184960.00
   0.000.000.9273618496


Dst01_01.out
Description: Binary data