date:20211130

Re: [QE-users] DFT relaxation steps

2021-11-30 Thread Giuseppe Mattioli




Dear Sunil Kumar
Check the structure first. I opened your file with xcrysden and even  
if it is not totally weird, it is a bit strange (Ni-Y distances of 2.2  
A are likely wrong...). Moreover, are you sure you want to use the LDA  
(PZ) functional? The electronic structure of a TM oxide will likely be  
strongly affected by delocalization errors. Finally, I expect that you  
norm-conserving (so no need to specify ecutrho, it has a fixed value  
of 4*ecutwfc) mt-fhi pseudopotentials are quite hard, with ecutwfc  
maybe as high as 120-140 Ry. In difficult cases (but check the  
structure first!) you may lower mixing_beta down to 0.01.

HTH
Giuseppe

Quoting "Dr. SUNIL KUMAR" :


Dear QE developers and Users.

We are doing DFT simulation of Monoclinic YNiO3 with and without oxygen
vacancy. During the vc-relax and relax relaxation step,  energy does not
converge and simulation ends with error msg " convergence NOT achieved
after 200 iterations: stopping" . I have tried many different values of
ecutwfc and mixing_beta but unable to find convergence. Your suggestions
will be highly appreciated.
Following is the script for QE.

Thank you


calculation   = "relax"
prefix= "espresso"
wf_collect= .TRUE.
forc_conv_thr =  1.0e-03
max_seconds   =  1.72800e+05
nstep =  100
pseudo_dir= "/home/pseudopot"
outdir= "./outdir"
wfcdir= "./wfcdir"
/


a =  5.17932e+00
b =  5.51529e+00
c =  7.41657e+00
cosac = -1.34914e-03
degauss   =  1.0e-02
ecutrho   =  2.25000e+02
ecutwfc   =  2.5e+01
ibrav = -12
nat   = 19
nspin = 2
ntyp  = 3
occupations   = "smearing"
smearing  = "gaussian"
starting_magnetization(1) =  2.0e-01
starting_magnetization(2) =  0.0e+00
starting_magnetization(3) =  2.0e-01
/


conv_thr =  1.0e-06
electron_maxstep = 200
mixing_beta  =  4.0e-01
startingpot  = "atomic"
startingwfc  = "atomic+random"
/


ion_dynamics = "bfgs"
/


/

K_POINTS {automatic}
 2  2  2  0 0 0

ATOMIC_SPECIES
Ni 58.69340  Ni.pz-mt_fhi.UPF
O  15.99940  O.pz-mt_fhi.UPF
Y  88.90585  Y.pz-mt_fhi.UPF

ATOMIC_POSITIONS {angstrom}
Ni  2.589660   0.00   0.00
Ni  0.00   2.757645   0.00
Ni -0.005000   0.00   3.708280
Ni  2.584660   2.757645   3.708280
O   1.796655   1.696862   0.356885
O   1.238791   4.384435   0.375842
O   0.756099   2.606316   1.812340
O   4.418221   5.363961   1.895940
O   3.935529   1.626790   3.332439
O   3.377665   4.454507   3.351395
O   1.233790   3.888500   4.084122
O   0.751099   0.151329   5.520620
O   4.413221   2.908974   5.604220
O   3.930529   1.130855   7.040719
O   3.372665   3.818428   7.059675
Y   3.782084   3.157134   1.851618
Y   1.392236   0.399489   1.856662
Y   3.777084   5.115801   5.559899
Y   1.387236   2.358156   5.564942


Dr. Sunil Kumar
Ph.D (Chemical Engg. IIT Delhi)
M.Tech (Chemical Engg. IIT Delhi)
B.Tech (Chemical Engg. IET-CSJMU Kanpur)
Senior Scientist (E1) and Assistant Professor
CSIR-National Metallurgical Laboratory Jamshedpur-831007
http://www.nmlindia.org/
https://scholar.google.co.in/citations?user=OchYqugJ=en=sra




GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: 

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[QE-users] convergence issue in DFT_U+V calculation

2021-11-30 Thread Dr. K. C. Bhamu

Dear Iurii,
This is from the calculation without nbnd in QE input file (QE input and HP
input are supplied at the end of this email).
I am trying to get a converged value of U+V. Up to four steps, all the
calculations seem to be fine (other than the converged value of U+V). But
in the 5th step, I see that my calculations are not converging.

I am getting this message:
  atom #  5   q point #   3   iter # 180
  chi:   1 -83.8242814567   residue:  103.6191835332
  chi:   2 -83.8242814548   residue:  103.6191835384
  chi:   3 **   residue:  381.0626501229
  chi:   4 **   residue:  326.7198566114
  chi:   5 317.5473216386   residue:  329.6382092529
  chi:   6 **   residue:  580.5784405595
  chi:   7   9.0496504843   residue:1.9763844786
  chi:   8  -6.2884312048   residue:   21.8495062869
  chi:   9   9.0496505082   residue:1.9763845088
  chi:  10  -6.2884312084   residue:   21.8495062832
  chi:  11  10.2338160751   residue:7.3557134894
  chi:  12  -5.1687829951   residue:   22.9825921172
  chi:  13   6.7503553298   residue:7.1360232476
  chi:  14  -3.9982889995   residue:   27.0388948104
  Average number of iter. to solve lin. system:   23.6
  Total CPU time : 63284.6 s
###
  atom #  5   q point #   3   iter # 274
  chi:   1 **   residue:  **
  chi:   2 **   residue:  **
  chi:   3 **   residue:  **
  chi:   4 **   residue:  **
  chi:   5 **   residue:  **
  chi:   6 **   residue:  **
  chi:   7 **   residue:   78.8265104616
  chi:   8 190.5140692168   residue:  **
  chi:   9 **   residue:   78.8264974402
  chi:  10 190.5140679621   residue:  **
  chi:  11 **   residue:  **
  chi:  12 544.1915326984   residue:  **
  chi:  13 **   residue:  **
  chi:  14 **   residue:  **

U+V value from four completed calculations is given below:


site n.  type  label  spin  new_type  new_label  Hubbard U (eV)
  11Fe1 1  1 Fe15.1791
  52Fe2-1  2 Fe25.0962
  73O   0  3 O  7.1203

site n.  type  label  spin  new_type  new_label  Hubbard U (eV)
  11Fe1 1  1 Fe15.6013
  52Fe2-1  2 Fe24.3164
  73O   0  3 O  7.5401

site n.  type  label  spin  new_type  new_label  Hubbard U (eV)
  11Fe1 1  1 Fe15.6013
  52Fe2-1  2 Fe24.3164
  73O   0  3 O  7.5401

site n.  type  label  spin  new_type  new_label  Hubbard U (eV)
  11Fe1 1  1 Fe14.4843
  52Fe2-1  2 Fe20.7259
  73O   0  3 O  7.3480


I do not think changing "conv_thr_chi" will help here as the number is
still oscillating in integer values.

What suggestions do you have for this situation?


HP input file:

 
   prefix = 'pwscf',
niter_max=300
   outdir = './temp/',
   nq1 = 2, nq2 = 2, nq3 = 2,
   conv_thr_chi = 1.0d-5,
find_atpert = 1
docc_thr=1.d-3
!disable_type_analysis=.true.,
/

QE input file:

  calculation = 'vc-relax'
  restart_mode='from_scratch',
  etot_conv_thr =   1.40d-04
  forc_conv_thr =   1.00d-04
  outdir = './temp/'
  prefix = 'pwscf'
  pseudo_dir = '~/PPs/jana_2/'
  tprnfor = .true.
  tstress = .true.
  verbosity = 'high'
/

  degauss =   0.022
  ecutrho =   320
  ecutwfc =   40
  occupations = 'smearing' ,smearing = 'mp'
  ibrav = 0
  nat = 14
  nosym = .false.
  ntyp = 3
nspin=2
  starting_magnetization(1) =   0.8
  starting_magnetization(2) =   -0.8
  starting_magnetization(3) =   0.0

  lda_plus_u = .true.,
  lda_plus_u_kind = 2,
  U_projection_type = 'ortho-atomic',
  !Hubbard_V(1,1,1) = 1.d-8
  !Hubbard_V(5,5,1) = 1.d-8
  !Hubbard_V(7,7,1) = 1.d-8
Hubbard_parameters = 'file'


/

  conv_thr =   1.00d-06
  electron_maxstep = 400
  mixing_beta =   1.50d-01
/

ion_dynamics = 'bfgs'
 /

/

ATOMIC_SPECIES
Fe1 55.845 Fe.pbe-nd-rrkjus.UPF
Fe2 55.845 Fe.pbe-nd-rrkjus.UPF
O  15.9994 O.pbe-rrkjus.UPF
ATOMIC_POSITIONS (crystal)
Fe1   0.00   -0.00   -0.00
Fe1   0.500.000.00
Fe1   0.9998920.500216   -0.00
Fe1   0.650.560.500115
Fe2   0.37499937210.37499933490.3750019210
Fe2   0.62500062250.6250006532

[QE-users] DFT convergence problem

2021-11-30 Thread Dr. SUNIL KUMAR

Dear QE developers and Users. 

We are doing DFT simulation of Monoclinic YNiO3 with and without oxygen 
vacancy. During the vc-relax and relax relaxation step, energy does not 
converge and simulation ends with error msg " convergence NOT achieved after 
200 iterations: stopping" . I have tried many different values of ecutwfc and 
mixing_beta but unable to find convergence. Your suggestions will be highly 
appreciated. 
Following is the script for QE. 

Thank you 

 
calculation = "relax" 
prefix = "espresso" 
wf_collect = .TRUE. 
forc_conv_thr = 1.0e-03 
max_seconds = 1.72800e+05 
nstep = 100 
pseudo_dir = "/home/pseudopot" 
outdir = "./outdir" 
wfcdir = "./wfcdir" 
/ 

 
a = 5.17932e+00 
b = 5.51529e+00 
c = 7.41657e+00 
cosac = -1.34914e-03 
degauss = 1.0e-02 
ecutrho = 2.25000e+02 
ecutwfc = 2.5e+01 
ibrav = -12 
nat = 19 
nspin = 2 
ntyp = 3 
occupations = "smearing" 
smearing = "gaussian" 
starting_magnetization(1) = 2.0e-01 
starting_magnetization(2) = 0.0e+00 
starting_magnetization(3) = 2.0e-01 
/ 

 
conv_thr = 1.0e-06 
electron_maxstep = 200 
mixing_beta = 4.0e-01 
startingpot = "atomic" 
startingwfc = "atomic+random" 
/ 

 
ion_dynamics = "bfgs" 
/ 

 
/ 

K_POINTS {automatic} 
2 2 2 0 0 0 

ATOMIC_SPECIES 
Ni 58.69340 Ni.pz-mt_fhi.UPF 
O 15.99940 O.pz-mt_fhi.UPF 
Y 88.90585 Y.pz-mt_fhi.UPF 

ATOMIC_POSITIONS {angstrom} 
Ni 2.589660 0.00 0.00 
Ni 0.00 2.757645 0.00 
Ni -0.005000 0.00 3.708280 
Ni 2.584660 2.757645 3.708280 
O 1.796655 1.696862 0.356885 
O 1.238791 4.384435 0.375842 
O 0.756099 2.606316 1.812340 
O 4.418221 5.363961 1.895940 
O 3.935529 1.626790 3.332439 
O 3.377665 4.454507 3.351395 
O 1.233790 3.888500 4.084122 
O 0.751099 0.151329 5.520620 
O 4.413221 2.908974 5.604220 
O 3.930529 1.130855 7.040719 
O 3.372665 3.818428 7.059675 
Y 3.782084 3.157134 1.851618 
Y 1.392236 0.399489 1.856662 
Y 3.777084 5.115801 5.559899 
Y 1.387236 2.358156 5.564942 


Dr. Sunil Kumar 
Ph.D (Chemical Engg. IIT Delhi) 
M.Tech (Chemical Engg. IIT Delhi) 
B.Tech (Chemical Engg. IET-CSJMU Kanpur) 
Senior Scientist (E1) and Assistant Professor 
CSIR-National Metallurgical Laboratory Jamshedpur-831007 
https://scholar.google.co.in/citations?user=OchYqugJ=en=sra 
Mobile: 7541810554, 06572345029 



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[QE-users] QE6.8 installation failure on Mac Big Sur

2021-11-30 Thread Yifan Zhou via users

Dear all,

I was trying to install QE6.8 to my Mac computer, with M1 processors. It
showed me following error when I use "make pw" command":

checking build system type... Invalid configuration
`aarch64-apple-darwin20.6.0': machine `aarch64-apple' not recognized

configure: error: /bin/sh ./config/config.sub aarch64-apple-darwin20.6.0
failed

if test -d src/ ; then \

( cd src/ ; make ) ; fi

make[3]: *** No rule to make target `device_auxfunc_mod.o', needed by
`deviceXlib_mod.o'.  Stop.

make[2]: *** [libsrc] Error 2

make[1]: *** [libcuda_devxlib] Error 2

make: *** [libcuda] Error 2


If you have any advice on this please let me know, I really appreciate it.


Thanks in advance.


Yifan Zhou, Student @ University of California, San Diego
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Re: [QE-users] atomic code Ver 6.2.2

2021-11-30 Thread Mahmoud Payami Shabestari via users

Dear Pietro,

Hi.

Thank you so much.



Best regards,

Mahmoud











From: Pietro Davide Delugas 
To: users@lists.quantum-espresso.org
Date: Tue, 30 Nov 2021 12:42:33 +0100
Subject: Re: [QE-users] atomic code Ver 6.2.2




Dear Mahmoud


Unfortunately the 6.2.2 version of QE was not tagged ( we were in the 
transition between svn and git ), but there were no changes in atomic code 
between 6.2.1 and 6.2.2. Yonu may download that version here ( 
https://gitlab.com/QEF/q-e/-/releases/qe-6.2.1  ).
The use_xsd flag is uised to chose between the legacy UPF format and the new 
one that is compliant to XMLSchema descripion. The pseudos are completely 
equivalent for what concerns tha calculations.  Thanks for reporting about 
the missing documentation we will add it a.s.a.p.


best regards and greetings - pietro


On 11/24/21 10:09 AM, Mahmoud Payami Shabestari wrote:
Dear QE Developers and Users,
Hi.
I noticed most of pseudopotentials available in 
https://www.quantum-espresso.org/pseudopotentials
were generated by atomic code Version 6.2.2.
I would be grateful if a link is provided for its download (if public).
Also, a new logical variable "use_xsd" has been introduced in QE-6.3+, but 
not documented. By a quick search in source files it seems to be related to 
upf formats.
Thank you in advance.


Mahmoud Payami
NSTRI, AEOI, Tehran, Iran


Email: mpay...@aeoi.org.ir
Phone: +98 (0)21 82066504







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Re: [QE-users] atomic code Ver 6.2.2

2021-11-30 Thread Pietro Davide Delugas



Dear Mahmoud

Unfortunately the 6.2.2 version of QE was not tagged ( we were in the 
transition between svn and git ), but there were no changes in atomic 
code between 6.2.1 and 6.2.2. Yonu may download that version here ( 
https://gitlab.com/QEF/q-e/-/releases/qe-6.2.1  ).
The use_xsd flag is uised to chose between the legacy UPF format and the 
new one that is compliant to XMLSchema descripion. The pseudos are 
completely equivalent for what concerns tha calculations.  Thanks for 
reporting about the missing documentation we will add it a.s.a.p.


best regards and greetings - pietro

On 11/24/21 10:09 AM, Mahmoud Payami Shabestari wrote:

Dear QE Developers and Users,
Hi.
I noticed most of pseudopotentials available in 
https://www.quantum-espresso.org/pseudopotentials 


were generated by atomic code Version 6.2.2.
I would be grateful if a link is provided for its download (if public).
Also, a new logical variable "use_xsd" has been introduced in QE-6.3+, 
but not documented. By a quick search in source files it seems to be 
related to upf formats.

Thank you in advance.
Mahmoud Payami
NSTRI, AEOI, Tehran, Iran
Email: mpay...@aeoi.org.ir
Phone: +98 (0)21 82066504


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



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Re: [QE-users] DFT relaxation steps

[QE-users] convergence issue in DFT_U+V calculation

[QE-users] DFT convergence problem

[QE-users] QE6.8 installation failure on Mac Big Sur

Re: [QE-users] atomic code Ver 6.2.2

Re: [QE-users] atomic code Ver 6.2.2

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