[QE-users] Error in converting fhi2upf.x with QE-6.5 (blank output file)

[Soumyadeep]

Dear All,
  I am getting blank output file after converting a fhi PP to UPF 
format. The output file after the completion of program is blank. Please 
help.


/home/soumyadeep/Downloads/QE/qe-6.5/upftools/fhi2upf.x 26-Fe.LDA.fhi

 Program FHI2UPF v.6.5 starts on 19Dec2020 at 13:13:24

 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);

  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), running on 1 processors

 MPI processes distributed on 1 nodes
Assuming abinit format. First line:
iron, fhi98PP : Trouiller-Martins-type, LDA Ceperley/Alder Perdew/Wang 
(1992), l= 1 local

Pseudopotential without NLCC successfully read
Confirm or modify l max, l loc (read:  3  1) > 3,1
PPs in FHI format do not contain information on atomic valence 
(pseudo-)wavefunctions
Provide the label and the occupancy for each atomic wavefunction used in 
the PP generation
If unknown: list valence wfcts and occupancies for the atomic ground 
state in increasing l order: s,p,d,f

Wavefunction # 1: label (e.g. 4s), occupancy > 3s,2
Wavefunction # 2: label (e.g. 4s), occupancy > 4s,2
Wavefunction # 3: label (e.g. 4s), occupancy > 3p,6
Wavefunction # 4: label (e.g. 4s), occupancy > 3d,6
Pseudopotential successfully converted
Output PP file in UPF format :26-Fe.LDA.fhi.UPF
Pseudopotential successfully written
Please review the content of the PP_INFO fields
*** Please TEST BEFORE USING !!! ***

 FHI2UPF  :  0.00s CPU   1m23.70s WALL


   This run was terminated on:  13:14:48  19Dec2020

=--=
   JOB DONE.
=--=

with many thanks best regards
Soumyadeep
---
Soumyadeep Ghosh,
Senior Research Fellow,
Homi Bhabha National Institute (HBNI),
Raja Ramanna Centre for Advanced Technology, Indore, India-452013
Mob: (+91)9424664553
User Lab: 0731244-2580
Email: soumyadeepghos...@gmail.com, soumyad...@rrcat.gov.in
---

26-Fe.LDA.fhi.UPF
Description: XML document
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Re: [QE-users] [ge-GPU] compiling q-e-gpu-qe-gpu-6.7

[Mohammad Moaddeli]

Dear Louis and Pietro,

*With the config options as following:*

*./configure FC=pgf90 F90=pgf90 CC=pgcc
--with-cuda=/opt/nvidia/hpc_sdk/Linux_x86_64/20.11/cuda/11.0
--with-cuda-runtime=11.0 --with-cuda-cc=70 --enable-openmp
--with-scalapack=no*

*results is:*

checking build system type... x86_64-pc-linux-gnu
checking ARCH... x86_64
checking setting AR... ... ar
checking setting ARFLAGS... ... ruv
checking whether the Fortran compiler works... yes
checking for Fortran compiler default output file name... a.out
checking for suffix of executables...
checking whether we are cross compiling... no
checking for suffix of object files... o
checking whether we are using the GNU Fortran compiler... no
checking whether pgf90 accepts -g... yes
configure: WARNING: F90 value is set to be consistent with value of MPIF90
checking for mpiifort... no
checking for mpif90... mpif90
checking whether we are using the GNU Fortran compiler... no
checking whether mpif90 accepts -g... yes
checking version of mpif90... nvfortran 20.11-0
checking for Fortran flag to compile .f90 files... none
setting F90... nvfortran
setting MPIF90... mpif90
checking whether we are using the GNU C compiler... yes
checking whether pgcc accepts -g... yes
checking for pgcc option to accept ISO C89... none needed
setting CC... pgcc
setting CFLAGS... -fast -Mpreprocess
using F90... nvfortran
setting FFLAGS... -O1
setting F90FLAGS... $(FFLAGS)
setting FFLAGS_NOOPT... -O0
setting CPP... cpp
setting CPPFLAGS... -P -traditional -Uvector
setting LD... mpif90
setting LDFLAGS...
checking for Fortran flag to compile .f90 files... (cached) none
checking whether Fortran compiler accepts -Mcuda=cuda11.0... yes
checking for nvcc...
/opt/nvidia/hpc_sdk/Linux_x86_64/20.11/compilers/bin/nvcc
checking whether nvcc works... yes
checking for cuInit in -lcuda... no
configure: error: in `/codes/qe_6.7_GPU/q-e-gpu-qe-gpu-6.7':
configure: error: Couldn't find libcuda
See `config.log' for more details

*Although the option --enable-cuda-env-check=no resulted in the
configuration finished:*

*./configure FC=pgf90 F90=pgf90 CC=pgcc --with-cuda=yes
--enable-cuda-env-check=no --with-cuda-runtime=11.0 --with-cuda-cc=70
--enable-openmp --with-scalapack=no*

checking build system type... x86_64-pc-linux-gnu
checking ARCH... x86_64
checking setting AR... ... ar
checking setting ARFLAGS... ... ruv
checking whether the Fortran compiler works... yes
checking for Fortran compiler default output file name... a.out
checking for suffix of executables...
checking whether we are cross compiling... no
checking for suffix of object files... o
checking whether we are using the GNU Fortran compiler... no
checking whether pgf90 accepts -g... yes
configure: WARNING: F90 value is set to be consistent with value of MPIF90
checking for mpiifort... no
checking for mpif90... mpif90
checking whether we are using the GNU Fortran compiler... no
checking whether mpif90 accepts -g... yes
checking version of mpif90... nvfortran 20.11-0
checking for Fortran flag to compile .f90 files... none
setting F90... nvfortran
setting MPIF90... mpif90
checking whether we are using the GNU C compiler... yes
checking whether pgcc accepts -g... yes
checking for pgcc option to accept ISO C89... none needed
setting CC... pgcc
setting CFLAGS... -fast -Mpreprocess
using F90... nvfortran
setting FFLAGS... -O1
setting F90FLAGS... $(FFLAGS)
setting FFLAGS_NOOPT... -O0
setting CPP... cpp
setting CPPFLAGS... -P -traditional -Uvector
setting LD... mpif90
setting LDFLAGS...
checking for Fortran flag to compile .f90 files... (cached) none
checking whether Fortran compiler accepts -Mcuda=cuda11.0... yes
checking for /usr/local/cuda/... no
checking for /usr/local/cuda/include... no
checking for /usr/local/cuda/lib64... no
checking for nvcc...
/opt/nvidia/hpc_sdk/Linux_x86_64/20.11/compilers/bin/nvcc
checking whether nvcc works... yes
checking for cusolverDnZhegvdx_bufferSize in -lcusolver... no
configure: WARNING: Using legacy custom solver.
checking whether make sets $(MAKE)... yes
checking whether Fortran files must be preprocessed... yes
checking whether we are using the GNU Fortran 77 compiler... no
checking whether nvfortran accepts -g... yes
checking for library containing dgemm... no
MKL not found
in /opt/intel/mkl/lib/intel64: checking for library containing dgemm...
-lmkl_intel_lp64
setting BLAS_LIBS... -L/opt/intel/mkl/lib/intel64 -lmkl_intel_lp64
-lmkl_intel_thread -lmkl_core
checking FFT...
checking MASS...
checking for library containing mpi_init... none required
checking ELPA...
checking BEEF... -lbeef
setting BEEF_LIBS... $(TOPDIR)/LIBBEEF/libbeef.a
checking for ranlib... ranlib
checking for wget... wget -O
setting WGET... wget -O
setting DFLAGS... -D__CUDA -D__DFTI -D__MPI
setting IFLAGS... -I$(TOPDIR)/include -I$(TOPDIR)/FoX/finclude
-I/opt/intel/mkl/include
configure: creating ./config.status
config.status: creating install/make_lapack.inc
config.status: creating include/configure.h
config.status: creating make.inc

Re: [QE-users] GHz calculation with QE

[Michal Krompiec]

Hi Mahdi,
Not really. You can get the dielectric function in MHz-THz range from the
(temporal) autocorrelation of dipole moment from an MD simulation, but the
timescale is way beyond the reach of DFT, by several orders of magnitude.
Best regards,
Michal Krompiec, Merck KGaA

On Fri, Dec 18, 2020 at 9:47 PM Mahdi Faghihnasiri <
mahdi.faghihnas...@gmail.com> wrote:

> Dear all,
>
> Is it possible to calculate the real and imaginary part of the dielectric
> function in the GHz region with DFT?
> Can these calculations be done with QE code? Or does it require a special
> or complimentary approximation and method?
>
> Best regards,
> Mahdi
>
>
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> 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] GHz calculation with QE

[Mahdi Faghihnasiri]

Dear all,

Is it possible to calculate the real and imaginary part of the dielectric
function in the GHz region with DFT?
Can these calculations be done with QE code? Or does it require a special
or complimentary approximation and method?

Best regards,
Mahdi
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[QE-users] Problem in scf convergence of goethite slab

[Diship Srivastava]

Hi,
I am doing scf calculation of 010 slab of goethite. It is an insulator with
a band gap and antiferromagnetic. I tried the input file generated from
https://www.materialscloud.org/work/tools/qeinputgenerator but scf
convergence is failing. I tried changing  various parameters like mixing
beta, mixing mode but was unsuccessful.

One more question I was able to get the hubbard parameter value from
literature for goethite unit cell. Can I use the same value during slab
calculations or do I have to calculate separately?
Any help will be appreciated.

Please find input and output files in attachment.




-- 
Diship Srivastava
JRF
Department of Chemistry
IIT(ISM) - Dhanbad
India


scf.in
Description: Binary data


scf.out
Description: Binary data
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[QE-users] QE - v 6.7 is not installing in my pc correctly

[Mainak Ghosh]

Hi,
  I tried to install QE-v 6.7 but it displays some error message during
'make all' command, but successfully installed QE-v 6.4.1.
   Please help me by specifying my mistakes during compilations.
   Thanks in advance.
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Re: [QE-users] definition of the hyperfine coupling constant in QE-GIPAW

[Gregor Mali]

Dear Davide,


I am studying several Cu(II)-based systems. One of them is Cu-L-alanine. 
Crystallographic unit cell of this complex comprises two Cu atoms and four 
L-alanine molecules. Hyperfine coupling constants on 13C nuclei calculated by 
QE-GIPAW were comparable to hyperfine coupling constants calculated by Orca, 
where the structural model used in Orca consisted of only one Cu atom and two 
L-alanine molecules.

The next system was one of metal-organic frameworks. Its unit cell, supplied to 
QE-GIPAW calculations, contained 12 Cu atoms, whereas the model used with Orca 
comprised 6 Cu atoms. The latter structural model described the same motif as 
was the one contained in the unit cell of periodic calculations. Nevertheless, 
hyperfine coupling constants on 13C nuclei obtained with QE-GIPAW were about 
9-times as large as hyperfine coupling constants obtained with Orca:

Orca : QE-GIPAW

-0.9 :   -7.9
2.4 : 21.0
0.3 : 3.3

For another MOF system again a large factor was between the QE-GIPAW and Orca 
calculated constants.

Best regards
Gregor



From: users  on behalf of Davide 
Ceresoli 
Sent: Friday, December 18, 2020 12:44:29 PM
To: users@lists.quantum-espresso.org
Subject: Re: [QE-users] definition of the hyperfine coupling constant in 
QE-GIPAW

Dear Gregor,
 the hyperfine coupling should be multiplied by the number
of unpaired electrons (2*S_z). It also assumes I=1/2.

In the past I checked that GIPAW yields the same results of ORCA
and Gaussian for molecules in the case S = I = 1/2. I can re-check that.

Best.
Davide



On 12/18/20 10:22 AM, Gregor Mali wrote:
> Hello.
>
>
> Isotropic hyperfine coupling constants A_iso, calculated by QE-GIPAW, can 
> differ
> by a large factor from A_iso, obtained by Orca. The factor depends on the 
> number
> of unpaired electrons in the unit cell (used in QE) and in the cluster model
> (used in Orca). In Orca, A_iso is proportional to spin-density at the position
> of a nucleus divided by .  is the maximum value of the z component.
> What is the definition of A_iso in QE-GIPAW? Is it perhaps proportional
> to spin-density multiplied by S(S+1)/?
>
>
> Thanks in advance!
>
>
> Gregor Mali
>
> National Institute of Chemistry
>
> Ljubljana, Slovenia
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Re: [QE-users] definition of the hyperfine coupling constant in QE-GIPAW

[Davide Ceresoli]

Dear Gregor,
the hyperfine coupling should be multiplied by the number
of unpaired electrons (2*S_z). It also assumes I=1/2.

In the past I checked that GIPAW yields the same results of ORCA
and Gaussian for molecules in the case S = I = 1/2. I can re-check that.

Best.
Davide



On 12/18/20 10:22 AM, Gregor Mali wrote:

Hello.


Isotropic hyperfine coupling constants A_iso, calculated by QE-GIPAW, can differ 
by a large factor from A_iso, obtained by Orca. The factor depends on the number 
of unpaired electrons in the unit cell (used in QE) and in the cluster model 
(used in Orca). In Orca, A_iso is proportional to spin-density at the position 
of a nucleus divided by .  is the maximum value of the z component. 
What is the definition of A_iso in QE-GIPAW? Is it perhaps proportional 
to spin-density multiplied by S(S+1)/?



Thanks in advance!


Gregor Mali

National Institute of Chemistry

Ljubljana, Slovenia

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[QE-users] definition of the hyperfine coupling constant in QE-GIPAW

[Gregor Mali]

Hello.


Isotropic hyperfine coupling constants A_iso, calculated by QE-GIPAW, can 
differ by a large factor from A_iso, obtained by Orca. The factor depends on 
the number of unpaired electrons in the unit cell (used in QE) and in the 
cluster model (used in Orca). In Orca, A_iso is proportional to spin-density at 
the position of a nucleus divided by .  is the maximum value of the z 
component. What is the definition of A_iso in QE-GIPAW? Is it perhaps 
proportional to spin-density multiplied by S(S+1)/?


Thanks in advance!


Gregor Mali

National Institute of Chemistry

Ljubljana, Slovenia
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