[QE-users] qe-6.3 to 6.6: crash of fs.x
Dear all, I am experiencing crash of fs.x when using versions 6.3, 6.4, 6.5 and 6.6 either. I'm running qe on the supercomputing cluster "galileo" at CINECA, Italy. I do as follows: 1) run a scf calculation mpirun pw.x -npool 4 -input scf.in > Mg3Sb2.out with scf.in prefix='Mg3Sb2', pseudo_dir = './', outdir='./' wf_collect=.true. etot_conv_thr = 1.0d-8, / ibrav= 4, celldm(1) = 8.6767152, celldm(3) = 1.5818114, nat= 5, ntyp= 2, ecutwfc = 100.0, / conv_thr = 1.0d-8, mixing_beta = 0.7, / ATOMIC_SPECIES Mg 24.305 Mg.upf Sb 121.76 Sb.upf ATOMIC_POSITIONS crystal Mg 0 0 0 Mg 1/3 2/3 0.3679670359 Mg 2/3 1/3 0.6320329641 Sb 1/3 2/3 0.7745210172 Sb 2/3 1/3 0.2254789828 K_POINTS automatic 12 12 8 0 0 0 2) run a nscf calculation mpirun pw.x -npool 4 -input nscf.in > Mg3Sb2_nscf.out with nscf.in calculation = 'nscf', prefix='Mg3Sb2', pseudo_dir = './', outdir='./' wf_collect=.true. etot_conv_thr = 1.0d-8, / ibrav= 4, celldm(1) = 8.6767152, celldm(3) = 1.5818114, nat= 5, ntyp= 2, ecutwfc = 100.0, occupations = 'smearing', smearing = 'gaussian', degauss = 0.01, / conv_thr = 1.0d-8, mixing_beta = 0.7, diago_david_ndim = 4, / ATOMIC_SPECIES Mg 24.305 Mg.upf Sb 121.76 Sb.upf ATOMIC_POSITIONS crystal Mg 0 0 0 Mg 1/3 2/3 0.3679670359 Mg 2/3 1/3 0.6320329641 Sb 1/3 2/3 0.7745210172 Sb 2/3 1/3 0.2254789828 K_POINTS automatic 60 60 40 0 0 0 3) run fs.x mpirun fs.x -npool 4 -input fs.in > Mg3Sb2_fermi.out with fs.in outdir = './', prefix = 'Mg3Sb2', DeltaE = 3.0_dp, / at step 3) I get in the .out file Error in routine fermi (17): reading fermi namelist and in the CRASH file task # 3 from fermi : error #17 reading fermi namelist BTW in step 2) I also used occupations = 'tetrahedra' or 'fixed', as well as I tried, calculation = 'bands', but always ending up with the above crash of fs.x . It looks that the Fermi energy is not written, or badly written, isn’t it? Do you have any idea about where I can look to check the source of the error? I think I'm doing something silly, and obvious, somewhere, but cannot figure out where and what. Any suggestions will be welcome. I thank you for your help in advance, Patrizio prefix='Mg3Sb2', pseudo_dir = './', outdir='./' wf_collect=.true. etot_conv_thr = 1.0d-8, / ibrav= 4, celldm(1) = 8.6767152, celldm(3) = 1.5818114, nat= 5, ntyp= 2, ecutwfc = 100.0, / conv_thr = 1.0d-8, mixing_beta = 0.7, / ATOMIC_SPECIES Mg 24.305 Mg.upf Sb 121.76 Sb.upf ATOMIC_POSITIONS crystal Mg 0 0 0 Mg 1/3 2/3 0.3679670359 Mg 2/3 1/3 0.6320329641 Sb 1/3 2/3 0.7745210172 Sb 2/3 1/3 0.2254789828 K_POINTS automatic 12 12 8 0 0 0 calculation = 'nscf', prefix='Mg3Sb2', pseudo_dir = './', outdir='./' wf_collect=.true. etot_conv_thr = 1.0d-8, / ibrav= 4, celldm(1) = 8.6767152, celldm(3) = 1.5818114, nat= 5, ntyp= 2, ecutwfc = 100.0, occupations = 'smearing', smearing = 'gaussian', degauss = 0.01, / conv_thr = 1.0d-8, mixing_beta = 0.7, diago_david_ndim = 4, / ATOMIC_SPECIES Mg 24.305 Mg.upf Sb 121.76 Sb.upf ATOMIC_POSITIONS crystal Mg 0 0 0 Mg 1/3 2/3 0.3679670359 Mg 2/3 1/3 0.6320329641 Sb 1/3 2/3 0.7745210172 Sb 2/3 1/3 0.2254789828 K_POINTS automatic 60 60 40 0 0 0 outdir = './', prefix = 'Mg3Sb2', DeltaE = 3.0_dp, / %% task # 0 %% task # 5 from fermi : error #17 rea %% task # 3 from fermi : error #17 reading fermi namelist %% ___ 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] qe-6.3 to 6.6: crash of fs.x
Thank you so much! Unfortunately fs.x continues to crash with the errors Error in routine fill_fs_grid (1): cannot locate k point in the .out file, and task #15 from fill_fs_grid : error # 1 cannot locate k point in the CRASH file. I can see that in the .xml file the k points are written inside the block. Can you address me in understanding where fs.x expects to find the k points but it does not find them, please? I also attach the bash script I submit, maybe I'm doing something wrong at this level... A marginal question, in the .out file I see a Fermi energy ~ 7.2 eV but in the .xml file I see a Fermi energy of ~ 2.6e-1. If the latter is in Ry, corresponds to ~ 3.6 eV rather than 7.2 eV... is this however fine? Thanks in advance for your support, Patrizio Paolo Giannozzi ha scritto: On Tue, Dec 29, 2020 at 11:10 AM wrote: outdir = './', prefix = 'Mg3Sb2', DeltaE = 3.0_dp, / use DeltaE = 3.0, or 3.0d0: 3.0_dp is not standard fortran and is not recognized in a namelist Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 %% task #15 from fill_fs_grid : error # 1 cannot locate k point %% %% task #16 from fill_fs_grid : error # 1 cannot locate k point %% FS_calc.sh Description: Bourne shell script ___ 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] qe-6.3 to 6.6: crash of fs.x
Thank you! I followed the point 5) procedure using the Mg3Sb2 values and keeping as default values the ecutrho and nbnd, and using both K_POINTS automatic 60 60 40 0 0 0 and K_POINTS automatic 61 61 41 0 0 0 which should be centered in zero, but still get the same error "cannot locate k point" ... In the next days I'll try to follow the example since point 1) by computing also the bands, even if in principle I think I can run point 5) alone because it starts by repeating the scf calculation...I'll also try different meshes, eventually I'll be back to you (sorry) Patrizio Paolo Giannozzi ha scritto: I think you need to use an automatic zero-centered k-point grid with tetrahedra. There is an example of usage of fs.x, with some explanations, in PP/examples/example02. Data in the xml file is in atomic "Hartree" units, not "Rydberg" ones. The reason is that the former seem to be much more common than the latter. Paolo On Tue, Dec 29, 2020 at 3:39 PM wrote: Thank you so much! Unfortunately fs.x continues to crash with the errors Error in routine fill_fs_grid (1): cannot locate k point in the .out file, and task #15 from fill_fs_grid : error # 1 cannot locate k point in the CRASH file. I can see that in the .xml file the k points are written inside the block. Can you address me in understanding where fs.x expects to find the k points but it does not find them, please? I also attach the bash script I submit, maybe I'm doing something wrong at this level... A marginal question, in the .out file I see a Fermi energy ~ 7.2 eV but in the .xml file I see a Fermi energy of ~ 2.6e-1. If the latter is in Ry, corresponds to ~ 3.6 eV rather than 7.2 eV... is this however fine? Thanks in advance for your support, Patrizio Paolo Giannozzi ha scritto: > On Tue, Dec 29, 2020 at 11:10 AM wrote: > > >> >> outdir = './', >> prefix = 'Mg3Sb2', >> DeltaE = 3.0_dp, >> / >> > > use DeltaE = 3.0, or 3.0d0: 3.0_dp is not standard fortran and is not > recognized in a namelist > > Paolo > > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 ___ 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 Phone +39-0432-558216, fax +39-0432-558222 ___ 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] crash of fs.x
Dear Paolo, dear Michal, Thank you so much for the indications, I see it is not a straightforward task... Patrizio Paolo Giannozzi ha scritto: On Wed, Feb 3, 2021 at 11:56 AM wrote: Can you support me in understanding where or what I have to look at, in order to deal with this issue, please? This is unfortunately a non-trivial endeavour. You should first of all figure out whether the problem occurs always or only under some circumstances. If you manage to find a small model (with small cutoff, cell, k-point grid) that still exhibits this problem, you may try to print and compare partial results on Galileo and on some other machines. This however requires the ability to compile QE and to figure out where to do the needed changes. If there is a compiler (or library) bug, however, you may discover, much to your disappointment, that changing a single line makes the bug disappear. Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 ___ 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] crash of fs.x
Great hint! Thank you so much Patrizio Paolo Giannozzi ha scritto: Alternatively: copy the xml data file (should be the only one needed) to a different machine (different from Galileo :-) ), run fs.x on that machine. Paolo On Thu, Feb 4, 2021 at 8:48 AM wrote: Dear Paolo, dear Michal, Thank you so much for the indications, I see it is not a straightforward task... Patrizio Paolo Giannozzi ha scritto: > On Wed, Feb 3, 2021 at 11:56 AM wrote: > > >> Can you support me in understanding where or what I have to look at, >> in order to deal with this issue, please? >> > > This is unfortunately a non-trivial endeavour. You should first of all > figure out whether the problem occurs always or only under some > circumstances. If you manage to find a small model (with small cutoff, > cell, k-point grid) that still exhibits this problem, you may try to print > and compare partial results on Galileo and on some other machines. This > however requires the ability to compile QE and to figure out where to do > the needed changes. If there is a compiler (or library) bug, however, you > may discover, much to your disappointment, that changing a single line > makes the bug disappear. > > Paolo > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 206, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 ___ 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 206, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 ___ 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] crash of fs.x
quick update, maybe useful, I tried to run fs.x in series, and it run smoothly Patrizio Paolo Giannozzi ha scritto: Alternatively: copy the xml data file (should be the only one needed) to a different machine (different from Galileo :-) ), run fs.x on that machine. Paolo On Thu, Feb 4, 2021 at 8:48 AM wrote: Dear Paolo, dear Michal, Thank you so much for the indications, I see it is not a straightforward task... Patrizio Paolo Giannozzi ha scritto: > On Wed, Feb 3, 2021 at 11:56 AM wrote: > > >> Can you support me in understanding where or what I have to look at, >> in order to deal with this issue, please? >> > > This is unfortunately a non-trivial endeavour. You should first of all > figure out whether the problem occurs always or only under some > circumstances. If you manage to find a small model (with small cutoff, > cell, k-point grid) that still exhibits this problem, you may try to print > and compare partial results on Galileo and on some other machines. This > however requires the ability to compile QE and to figure out where to do > the needed changes. If there is a compiler (or library) bug, however, you > may discover, much to your disappointment, that changing a single line > makes the bug disappear. > > Paolo > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 206, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 ___ 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 206, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 ___ 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] [SUSPECT ATTACHMENT REMOVED] anomalous (perahps) crash of fs.x
Dear all, I am experiencing crashes of fs.x when using versions 6.3, 6.4, 6.5 and 6.6 either. I'm running Quantum Espresso on the supercomputing cluster "galileo" at CINECA, Italy, equipped with Intel Xeon E5-2697 v4 (Broadwell) nodes, 1022 36-core compute nodes, each one contains 2 18-cores Intel Xeon E5-2697 v4 (Broadwell) at 2.30 GHz. I do as follows, all the input files and job submission scripts are attached: 1) run a scf calculation 2) run a nscf calculation 3) run fs.x at step 3) QE crashes and I get in the .out file Error in routine fill_fs_grid (1): cannot locate k point and in the CRASH file task #19 from fill_fs_grid : error # 1 cannot locate k point Please, note that I asked to colleagues of mine at the University of Warwick, where they use QE on a HPC infrastructure (Tinis) with Lenovo NeXtScale nx360 M5 servers with 2 x Intel Xeon E5-2630 v3 2.4 GHz (Haswell) 8-core processors, to run QE with the very same input files, and they told me that everything run smoothly with NO crash... So, I suppose I'm doing a silly error in the submission script, or, as suggested by my colleagues at Warwick, there is a compiling issue on the CINECA machine I'm using. Can you support me in understanding where or what I have to look at, in order to deal with this issue, please? BTW in step 2) I also used occupations = 'tetrahedra' or 'fixed', with the same crash for fs.x I thank you in advance for your help , Patrizio ___ 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] crash of fs.x
Dear all,
since I have noticed the attachments might have been removed, I
repeat the message and report the text files at the end of the message
instead of as attachments. So sorry for the duplicate.
I am experiencing crashes of fs.x when using versions 6.3, 6.4, 6.5
and 6.6 either.
I'm running Quantum Espresso on the supercomputing cluster "galileo"
at CINECA, Italy, equipped with Intel Xeon E5-2697 v4 (Broadwell)
nodes, 1022 36-core compute nodes, each one contains 2 18-cores Intel
Xeon E5-2697 v4 (Broadwell) at 2.30 GHz.
I do as follows, all the input files and job submission scripts are
reported at the end of themessage:
1) run a scf calculation
2) run a nscf calculation
3) run fs.x
at step 3) QE crashes and I get in the .out file
Error in routine fill_fs_grid (1):
cannot locate k point
and in the CRASH file
task #19
from fill_fs_grid : error # 1
cannot locate k point
Please, note that I asked to colleagues of mine at the University of
Warwick, where they use QE on a HPC infrastructure (Tinis) with Lenovo
NeXtScale nx360 M5 servers with 2 x Intel Xeon E5-2630 v3 2.4 GHz
(Haswell) 8-core processors, to run QE with the very same input files,
and they
told me that everything run smoothly with NO crash...
So, I suppose I'm doing a silly error in the submission script, or,
as suggested by my colleagues at Warwick, there is a compiling issue
on the CINECA machine I'm using.
Can you support me in understanding where or what I have to look at,
in order to deal with this issue, please?
BTW in step 2) I also used occupations = 'tetrahedra' or 'fixed',
with the same crash for fs.x
I thank you in advance for your help ,
Patrizio
1) scf calculation
input file
prefix='Mg3Sb2',
pseudo_dir = './',
outdir='./'
wf_collect=.true.
etot_conv_thr = 1.0d-8,
/
ibrav= 4,
celldm(1) = 8.6767152,
celldm(3) = 1.5818114,
nat= 5,
ntyp= 2,
ecutwfc = 100.0,
/
conv_thr = 1.0d-8,
mixing_beta = 0.7,
/
ATOMIC_SPECIES
Mg 24.305 Mg.upf
Sb 121.76 Sb.upf
ATOMIC_POSITIONS crystal
Mg 0 0 0
Mg 1/3 2/3 0.3679670359
Mg 2/3 1/3 0.6320329641
Sb 1/3 2/3 0.7745210172
Sb 2/3 1/3 0.2254789828
K_POINTS automatic
13 13 9 0 0 0
submission script
#!/bin/bash
#SBATCH --time=24:00:00# Walltime in hh:mm:ss
#SBATCH --nodes=4 # Number of nodes
#SBATCH --ntasks-per-node=6 # Number of MPI ranks per node
#SBATCH --cpus-per-task=6 # Number of OpenMP threads for each MPI
process/rank
#SBATCH --mem=118000 # Per nodes memory request (MB)
#SBATCH --account=IscrC_MEETH
#SBATCH --job-name=mg3sb2
#SBATCH --partition=gll_usr_prod
module purge
module load profile/phys
module load autoload qe/6.6
export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
export MKL_NUM_THREADS=${OMP_NUM_THREADS}
mpirun pw.x -npool 24 -input scf.in > Mg3Sb2.out
2) nscf calculation
input file
prefix='Mg3Sb2',
pseudo_dir = './',
outdir='./'
wf_collect=.true.
etot_conv_thr = 1.0d-8,
calculation = 'nscf',
/
ibrav= 4,
celldm(1) = 8.6767152,
celldm(3) = 1.5818114,
nat= 5,
ntyp= 2,
ecutwfc = 100.0,
/
conv_thr = 1.0d-8,
mixing_beta = 0.7,
/
ATOMIC_SPECIES
Mg 24.305 Mg.upf
Sb 121.76 Sb.upf
ATOMIC_POSITIONS crystal
Mg 0 0 0
Mg 1/3 2/3 0.3679670359
Mg 2/3 1/3 0.6320329641
Sb 1/3 2/3 0.7745210172
Sb 2/3 1/3 0.2254789828
K_POINTS automatic
61 61 41 0 0 0
submission script, as above but last line
mpirun pw.x -npool 24 -input nscf.in > Mg3Sb2_nscf.out
3) FS calculation
input file
outdir = './',
prefix = 'Mg3Sb2',
DeltaE = 3
/
submission script, as above but last line
mpirun fs.x -npool 24 -input fs.in > Mg3Sb2_fermi.out
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[QE-users] pseudopotentials implemented in epsilon.x
Hello everybody, I run an electronic structure calculation using relativistic USPP, qe-6.8, after that I run epsilon.x and got the error message that USPP are not implemented. However, in the epsilon.x user manual I am not able to find which pseudopotentials are implemented, which I'd like to know before re-run the calculation. Here's the question, does someone know which pseudopotentials are implemented in epsilon.x? I guess from here https://www.paradim.org/sites/default/files/2019-05/Band_Structure_and_UV-VIS_Spectra.pdf that PZ are supported, but they are not available for all the atomic species I'm interested in... Thanks in advance, Patrizio -- Patrizio Graziosi, PhD Research Scientist CNR - ISMN Institute for the Study of Nanostructured Materials ___ 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] seeking hints for nscf convergence in supercell
Hello everybody, I'm seeking advice to fasten nscf convergence (or make it possible). I'm using qe 6.8 to study Mg3Sb2 / Mg3Bi2 solid solutions, as first step I'm starting with a Mg3Sb2 2x2x2 supercell (40 atoms) to compare with simple Mg3Sb2 cell (5 atoms). The calculation track is scf --> nscf --> fs. For the simple cell it runs smoothly (and I'm confident it is okay as I compared with a colleague of mine relatively expert in DFT, not qe). For the supercell the scf converges in around 1 day of CPU time, but the nscf does not converge in ~ 12 days of CPU time - say 23 hours with 4 nodes, 6 tasks, 6 cpu-per-task, npool=24, are not sufficient to reach convergence. I attach the .in files for both scf and nscf, as well as the nscf out file. There are several eigenvalues not converged but I am not sure if this is the cause of the long time required for convergence (I've read in the forum this can be often regarded as a warning). So, since I have limited computational resources, before making many trial-and-error attempts I would seek hints and advices to understand if it is only a matter of make a more intensive calculation (I've read the restart mode is not recommended for nscf so I should ask for more nodes), or to improve the input file in an aware way. Sorry if this is a time waste for you, and thanks in advance for any support, Patrizio -- Patrizio Graziosi, PhD Research Scientist CNR - ISMN Institute for the Study of Nanostructured Materials prefix='Mg3Sb2_2', pseudo_dir = './', outdir='./' wf_collect=.true. etot_conv_thr = 1.0d-8, / ibrav= 4, celldm(1) = 17.2721, celldm(3) = 1.5818114, nat= 40, ntyp= 2, ecutwfc = 100.0, ecutrho = 1200.0, noncolin = .true., lspinorb = .true., nbnd = 340, / conv_thr = 1.0d-6, mixing_beta = 0.3, / ATOMIC_SPECIES Mg 24.305 Mg_rel_uspp.UPF Sb 121.76 Sb_rel_uspp.UPF ATOMIC_POSITIONS crystal Mg 0 00 Mg 0.16667 0.3 0.18398 Mg 0.3 0.16667 0.31602 Sb 0.16667 0.3 0.38726 Sb 0.3 0.16667 0.11274 Mg0.5 00 Mg 0.7 0.3 0.18398 Mg 0.8 0.16667 0.31602 Sb 0.7 0.3 0.38726 Sb 0.8 0.16667 0.11274 Mg 00.50 Mg 0.16667 0.8 0.18398 Mg 0.3 0.7 0.31602 Sb 0.16667 0.8 0.38726 Sb 0.3 0.7 0.11274 Mg0.50.50 Mg 0.7 0.8 0.18398 Mg 0.8 0.7 0.31602 Sb 0.7 0.8 0.38726 Sb 0.8 0.7 0.11274 Mg 0 0 0.5 Mg 0.16667 0.3 0.68398 Mg 0.3 0.16667 0.81602 Sb 0.16667 0.3 0.88726 Sb 0.3 0.16667 0.61274 Mg0.5 0 0.5 Mg 0.7 0.3 0.68398 Mg 0.8 0.16667 0.81602 Sb 0.7 0.3 0.88726 Sb 0.8 0.16667 0.61274 Mg 00.5 0.5 Mg 0.16667 0.8 0.68398 Mg 0.3 0.7 0.81602 Sb 0.16667 0.8 0.88726 Sb 0.3 0.7 0.61274 Mg0.50.5 0.5 Mg 0.7 0.8 0.68398 Mg 0.8 0.7 0.81602 Sb 0.7 0.8 0.88726 Sb 0.8 0.7 0.61274 K_POINTS automatic 9 9 6 0 0 0 Program PWSCF v.6.8 starts on 18Oct2021 at 11:37:16 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 144 processor cores Number of MPI processes:24 Threads/MPI process: 6 MPI processes distributed on 4 nodes K-points division: npool = 24 3025469 MiB available memory on the printing compute node when the environment starts Reading input from nscf2.in 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 Atomic positions and unit cell read from directory: ./Mg3Sb2_2.save/ Atomic positions from file used, from input discarded file Mg_rel_uspp.UPF: wavefunction(s) 2P 2P renormalized file Sb_rel_uspp.UPF: wavefunction(s) 5S renormalized Found symmetry operation: I + ( -0.5000 0. 0.) This is a supercell, fractional translations are disabled Subspace diagonalization in iterative solution
Re: [QE-users] seeking hints for nscf convergence in supercell
Hi Giuseppe, thanks a lot for your time and support! The answer to the first question is honestly no, I took ecutwfc to a colleague of mine (for simple cell, not supercell) and ecutrho for USPP from the qe indications, I'll work on this. For the sampling, the final purpose is transport calculations and I'm afraid this sampling can be already too rough. If it's too much, I'll go for Wannier, for which unfortunately I've no experience (not yet). I'll follow your indications and, if the case, I'll feel free to phone you :D Thanks!!! Patrizio Giuseppe Mattioli ha scritto: Dear Patrizio Are you sure you need ecutwfc=100 Ry and ecutrho=12*ecutwfc to converge US pseudopotentials? Have you performed convergence tests on simple systems or flicked through sssp tables (I see 30/240 for pslibrary US Mg and 40/320 for gbrv US Sb...)? However, for your nscf step you require a 45 45 31 k-points mesh. It's a lot of k-points. I don't know what is the purpose of your calculations, so I can't say if you are uselessly oversampling the Brillouin zone. But there is no free lunch... HTH Giuseppe PS maybe we are nearest neighbours, you may phone... :-D Quoting patrizio.grazi...@cnr.it: Hello everybody, I'm seeking advice to fasten nscf convergence (or make it possible). I'm using qe 6.8 to study Mg3Sb2 / Mg3Bi2 solid solutions, as first step I'm starting with a Mg3Sb2 2x2x2 supercell (40 atoms) to compare with simple Mg3Sb2 cell (5 atoms). The calculation track is scf --> nscf --> fs. For the simple cell it runs smoothly (and I'm confident it is okay as I compared with a colleague of mine relatively expert in DFT, not qe). For the supercell the scf converges in around 1 day of CPU time, but the nscf does not converge in ~ 12 days of CPU time - say 23 hours with 4 nodes, 6 tasks, 6 cpu-per-task, npool=24, are not sufficient to reach convergence. I attach the .in files for both scf and nscf, as well as the nscf out file. There are several eigenvalues not converged but I am not sure if this is the cause of the long time required for convergence (I've read in the forum this can be often regarded as a warning). So, since I have limited computational resources, before making many trial-and-error attempts I would seek hints and advices to understand if it is only a matter of make a more intensive calculation (I've read the restart mode is not recommended for nscf so I should ask for more nodes), or to improve the input file in an aware way. Sorry if this is a time waste for you, and thanks in advance for any support, Patrizio -- Patrizio Graziosi, PhD Research Scientist CNR - ISMN Institute for the Study of Nanostructured Materials 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: ___ 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 -- Patrizio Graziosi, PhD Research Scientist CNR - ISMN Institute for the Study of Nanostructured Materials ___ 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] Problem with NSCF and PDOS calculations (with vacuum)
Hi Charlie, I see your position is "challenging", to say. I'm quite hopeless with command line but you can find sth useful here https://www.howtogeek.com/229699/how-to-uninstall-software-using-the-command-line-in-linux/. However, I can suggest you to open a new ticket on the topic rather than answering an email on another one. Btw, I'd suggest you to browse around also https://www.aiida.net/ and https://nanohub.org/ , you might find sth useful and perhaps also the possibility to run calculation on their cluster where the codes are already installed/compiled, and you could also have a graphical interface which sometimes can help. Good luck Patrizio Charlie Montross ha scritto: Dear Prof Giannozzi, I am a metallurgist (like the old fashioned type that heat and beat metals and cast molten steel) and I am trying to shift careers. Being unemployed is not fun. Last year, I followed the recipes I found recommended on the internet and loaded and compiled the QE v6.9. Since there are bugs in this version, I would like to remove QE v6.9 and load and compile the latest version v7.0 I am using Ubuntu 20 as an operating system / language, which I do not know at all. Are there any particular phrases / commands that I can use to completely remove v6.9? Or is this unnecessary? Thanks for your help. Charlie Montross On Tue, Jan 4, 2022 at 7:01 AM Paolo Giannozzi wrote: Try the newest QE version (v.7.0). If you still have the same problem, please report it in such a way that it can be reproduced. Paolo On Tue, Jan 4, 2022 at 3:42 PM deepti rajpoot wrote: I am using Intel-2019 also but same problem with this compiler. ᐧ On Tue, Jan 4, 2022 at 7:52 PM deepti rajpoot wrote: Sir, I am using Intel-2018. Is there any way to solve this problem using Intel-2018 in QE-6.6/6.5? Thank you On Tue, Jan 4, 2022 at 12:22 PM deepti rajpoot < deeptirajpoo...@gmail.com> wrote: Dear users, I am facing issues in running NSCF and PDOS calculations using Q.E.6.6/6.5. I am getting a segmentation fault in the error file. I am trying to do a PDOS calculation for a large system (44 atoms) with a vacuum (12 ang.) and Hubbard U value. SCF is running fine but then I am getting the following error during NSF and PDOS (even the same k-points in NSCF as SCF giving the same error). I would be grateful for your help on this matter. I have checked other systems that are working fine with 6.6/6.5 so please give me some hints for this system-related problem. Program PROJWFC v.6.6 starts on 4Jan2022 at 13:15:52 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 on32 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 32 Fft bands division: nmany = 1 Reading xml data from directory: ./tmp/1%_AO_12_sur_scf.save/ Thank you Yours Sincerely, Deepti Rajpoot Research Scholar Indian Institute of Science Education and Research Bhopal Bhopal, Madhya Pradesh, India ᐧ ___ 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 206, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 ___ 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 -- Patrizio Graziosi, PhD Research Scientist CNR - ISMN Institute for the Study of Nanostructured Materials ___ 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] info about setting celldm
Hello everybody, I'd like to have from you a proof/disproof of my understanding on the use of celldm for F space groups. I read in the instructions that QE uses the primitive cell, in the case of Silicon I mean for that the "slanted" cell having parameter around 0.387 nm and 60° angles, say like here https://www.iue.tuwien.ac.at/phd/ungersboeck/node27.html . However, in an example for silicon, here https://www.quantum-espresso.org/resources/tutorials/shanghai-2013/getting-started/lecture1.pdf , I see that in the case of silicon with ibrav = 2 the entered celldm correspond to 0.543 nm, the side of the "cubic cell". Thus, if I'm working with a F space group, ibrav = 2, I must use the cube side as celldm, ~ 0.54 nm for silicon. Is this correct? If I'd like to work with the "slanted primitive cell" with angles of 60°, which in silicon has lattice constant ~ 0.387 nm, how can I do? I apologize but I couldn't find this in any tutorial I found. Thanks for your time, Patrizio -- Patrizio Graziosi, PhD Research Scientist CNR - ISMN Institute for the Study of Nanostructured Materials ___ 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] Density of states and Volume
At best of my understanding, the DOS "as is" in units of cell volume, that is the unit cell volume is taken as unity, i.e. [ 1 / ( energy * UnitCellVolume ) ] where UnitCellVoume=1. To get it in units of cube meters, you should divide the DOS "as is" by the unit cell volume. For example, if the unit cell volume were 50A^3, then a DOS of 1 in 1/eV becomes 2x10^28 in 1/(eVm^3), makes sense? Patrizio Salman Zarrini ha scritto: So, that means Quantum-Espresso gives an extensive density of states, right? if so, then it should have a Volume^-1 in its unit. Regards, Salman On Sat, Nov 13, 2021 at 2:46 PM Stefano Baroni wrote: it depends on the volume of the unit cell. once you divide by it, you get an intensive (volume-independent) quantity. sb ___ Stefano Baroni, Trieste -- http://stefano.baroni.me On 13 Nov 2021, at 20:29, Salman Zarrini wrote: Dear Giovanni, Thanks for your response. Then, considering the density of states in an electronic system and what Quantum-Espresso calculates as the density of states, should we expect to have a volume-independent quantity? if I understood you correctly! Regards, Salman On Sat, Nov 13, 2021 at 1:30 PM Giovanni Cantele < giovanni.cant...@spin.cnr.it> wrote: Dear Salman, Actually, the two definitions are not mutually exclusive. The first you speak about, is the density of states per unit volume and, as you correctly mention, has units Energy^-1 Volume^-1. However, the definition of density of states a system of electrons and has units Energy^-1: DOS(E) = sum_i Dirac_delta(E-E_i) Integral( dE DOS(E) ) = number of electrons What Quantum-Espresso calculates, is the density of states of the electron system in the unit cell of a given Bravais lattice (due to periodicity, you refer to the primitive cell). If you plot it as is, you should give it units eV^-1. However, you could need the density of states per unit volume. In that case, you can easily obtain the unit cell volume of your system, divide the computed density of states by it, and then the resulting density-of-states-per-unit-volume has units eV^-1 au^-3 (if you express the volume in au^3). In this case, if you integrate over the energy, you obtain number of electrons per unit volume, that is, electron density. Giovanni > On 13 Nov 2021, at 19:14, Salman Zarrini wrote: > > Dearl all, > > As the density of states's definition implies, the electronic density of states has a unit of "Number of electronic states per Energy per Volume" or simply Volume^-1 Energy^-1. However, the "Volume^-1" is apparently missing in the unit of density of states in literatures as well as here in manual/tutorials of Quantum-Espresso. So that the Energy^-1 is used as the unit for total density of states, atomic site projected density of states and orbital projected density of states. > > I guess it is just a misunderstanding from my side, so, I would be thankful if one could elaborate further on that. > > Regards, > Salman > ___ > 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 ___ 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 ___ 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 ___ 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 -- Patrizio Graziosi, PhD Research Scientist CNR - ISMN Institute for the Study of Nanostructured Materials ___ 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] Script to produce explicit q points along BZ paths for input in matdyn.x
Hi, you might have a go with perturbo code, just google perturbo code or go at https://perturbo-code.github.io/ . The first steps are purely qe based and might do the job. Patrizio Marcelo Falcão de Oliveira via users ha scritto: Dear Hongyi Zhao, I understand that and have also checked the Seek-path online tool at materials cloud website. However I could not figure out a way to get many q (or k) points along the paths. The matdyn.x needs many points along the path as an input, let's say 400. That's why I have made such a script using the seek-path module. Thank you for your prompt response, best regards, Em qua., 19 de jan. de 2022 às 21:42, Hongyi Zhao escreveu: On Thu, Jan 20, 2022 at 8:39 AM Hongyi Zhao wrote: > > On Thu, Jan 20, 2022 at 5:55 AM Marcelo Falcão de Oliveira via users > wrote: > > > > Dear QE users, > > > > I could not find a script or online tool for automatic generation of explicit q points along BZ paths, necessary as an input for matdyn.x (PHonon). So, I decided to write a script based on the Seek-path python module (https://pypi.org/project/seekpath/). > > Perhaps someone can find it useful, below follows the link for downloading. Or probably someone knows a better way to do that, in such a case, please, let me know. > > > > https://drive.google.com/file/d/1D1wWzAUx47ym6QZP_bttMA5ZWSzXnaF_/view?usp=sharing > > > > Best regards and nice calculations to everyone, > > The k points and q points are the same thing, just with different > names. So for all this kind of work, using seekpath is sufficient. See > here [1] for details. > > [1] https://github.com/giovannipizzi/seekpath/issues/83 See also the online web version of the seekpath tool for more convenient and intuitive use: https://github.com/materialscloud-org/tools-seekpath Regards, HZ -- Marcelo Falcão de Oliveira Professor Associado Departamento de Engenharia de Materiais EESC - USP Av. João Dagnone, 1100, Jd. Sta Angelina CEP: 13563-120, São Carlos - SP - Brasil e-mail: marcelo.fal...@usp.br Fone: (16) 3373-9583 Fax: (16) 3373-9590 Agenda: http://www.google.com/calendar/embed?src=marcelo.falcao%40usp.br=America/Sao_Paulo=week -- Patrizio Graziosi, PhD Research Scientist CNR - ISMN Institute for the Study of Nanostructured Materials ___ 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] help in understand why ph.x crashes with electron_phonon = 'interpolated'
Unknown ph.x 004073AE Unknown Unknown Unknown srun: error: r501n013: task 0: Exited with exit code 24 srun: launch/slurm: _step_signal: Terminating StepId=3470527.0 slurmstepd: error: *** STEP 3470527.0 ON r501n013 CANCELLED AT 2022-05-07T07:34:27 *** forrtl: error (78): process killed (SIGTERM) Image PC Routine Line Source ph.x 00FFBB1B Unknown Unknown Unknown libpthread-2.28.s 14B7002C3B20 Unknown Unknown Unknown libmpi.so.12.0.0 14B700B10D6B Unknown Unknown Unknown libmpi.so.12.0.0 14B700B04F87 Unknown Unknown Unknown libmpi.so.12.0.0 14B700A806C3 Unknown Unknown Unknown libmpi.so.12.0.0 14B700A57C51 Unknown Unknown Unknown libmpi.so.12.0.0 14B700A3BACA Unknown Unknown Unknown libmpi.so.12.0.0 14B700B1EDE5 Unknown Unknown Unknown libmpi.so.12.0.0 14B700A1AD6D MPI_Barrier Unknown Unknown libmpifort.so.12. 14B701DBC7BC pmpi_barrier Unknown Unknown ph.x 00DF3B97 bcast_integer_ 60 mp_base.f90 ph.x 00DD22E8 mp_mp_mp_bcast_i1 443 mp.f90 ph.x 0042AD26 elphsum_ 845 elphon.f90 ph.x 0040D3A6 do_phonon_ 143 do_phonon.f90 ph.x 0040754B MAIN__ 78 phonon.f90 ph.x 004074A2 Unknown Unknown Unknown libc-2.28.so 14B6FF76D493 __libc_start_main Unknown Unknown ph.x 004073AE Unknown Unknown Unknown forrtl: error (78): process killed (SIGTERM) The previous scf calc. has been done with PBE pseudopotential without spin orbit. Can you give me some hints on how to fix the problem, please? Thanks Patrizio ___ 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 Phone +39-0432-558216, fax +39-0432-558222 -- Patrizio Graziosi, PhD Research Scientist CNR - ISMN Institute for the Study of Nanostructured Materials ___ 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] electron phonon coupling
Hi Sumedra, I encountered the same issue - I'm also interested in exploring e-ph interaction - and I think that in doing ph. calc. you should simply avoid using the SOC. Does this affect the e-ph evaluation in, for example, cobalt or bismuth? I dont' know... A side question: in ferromagnetic metals is it possible to consider the different spin up and spin down bands when doing e-ph calc.? I guess no because we would need of SOC, but hopefully I'm wrong... I see the limited usefulness of my answer, let's also wait for the developers... Patrizio Soumendra Kumar Das via users ha scritto: The tutorial suggested including SOC for heavy elements. But I got this error. Please kindly suggest me what to do on this *Thanks and Regards* *Soumendra Kumar Das* *Postdoc. Research Scholar* *School of Physical Sciences* *National Institute of Science Education and Research (NISER), * *Bhubaneswar* *PO- Bhimpur-Padanpur, Via- Jatni, District:- Khurda* *PIN – 752050, Odisha, INDIA* On Mon, Jul 4, 2022 at 12:54 PM Soumendra Kumar Das < soumendra1...@niser.ac.in> wrote: Dear QE users, I was trying for el-ph calculation with spin orbit coupling but got an error. Error in routine phq_readin (1): el-ph coefficient calculation disabled in noncolinear/spinorbit case *Thanks and Regards* *Soumendra Kumar Das* *Postdoc. Research Scholar* *School of Physical Sciences* *National Institute of Science Education and Research (NISER), * *Bhubaneswar* *PO- Bhimpur-Padanpur, Via- Jatni, District:- Khurda* *PIN – 752050, Odisha, INDIA* -- Patrizio Graziosi, PhD Research Scientist CNR - ISMN Institute for the Study of Nanostructured Materials ___ 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] about matdyn.x and choice of "selected lines"
Hello everybody, in the example03 about the calc. of e-ph coupling in FCC aluminum, https://github.com/QEF/q-e/tree/master/PHonon/examples/example03, at a certain point it writes 5) Calculate gamma on selected lines using "matdyn.x" (dos=.false.) and in the input files these "selected lines" are indicated as follows: -- Patrizio Graziosi, PhD Research Scientist CNR - ISMN Institute for the Study of Nanostructured Materials ___ 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] About matdyn.x and choice of "selected lines"
Hello everybody, in the example03 about the calc. of e-ph coupling in FCC aluminum, https://github.com/QEF/q-e/tree/master/PHonon/examples/example03, at a certain point it writes 5) Calculate gamma on selected lines using "matdyn.x" (dos=.false.) and in the input files these "selected lines" are indicated as follows: 19 0.000 0.0 0.0 0.0 0.125 0.0 0.0 0.0 0.250 0.0 0.0 0.0 0.375 0.0 0.0 0.0 0.500 0.0 0.0 0.0 0.750 0.0 0.0 0.0 1.000 0.0 0.0 0.0 0.825 0.125 0.125 0.0 0.750 0.250 0.250 0.0 0.625 0.375 0.375 0.0 0.500 0.500 0.500 0.0 0.325 0.325 0.325 0.0 0.250 0.250 0.250 0.0 0.125 0.125 0.125 0.0 0.000 0.000 0.000 0.0 0.125 0.125 0.000 0.0 0.250 0.250 0.000 0.0 0.325 0.325 0.000 0.0 0.500 0.500 0.000 0.0 I kindly ask you: 1. How the lines are identified, do they draw a path connecting each point or they start from Gamma and reach each point, or...? 2. How to identify these lines in metals with a different structure, example hexagonal hcp, or in the case the Fermi surface is different from the one of aluminum even fr the same symmetry? Thanks in advance Patrizio -- Patrizio Graziosi, PhD Research Scientist CNR - ISMN Institute for the Study of Nanostructured Materials ___ 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] help in understand why ph.x crashes with electron_phonon = 'interpolated'
Hello everybody, I'm experiencing a crash in ph.x but I cannot figure out the reason, so I ask you some suggestion if possible, please. I'm working on FCC Co with q-e/7.0 on CINECA cluster, if I use the following input file without the line electron_phonon = 'interpolated', it runs smoothly, but with the electron_phonon spec it crashes. verbosity='debug' tr2_ph=1.0d-17 prefix='Co' ldisp=.true. epsil=.false. lqdir=.true. outdir='./tmp' fildyn='Co.dyn' fildvscf = 'dvscf' electron_phonon = 'interpolated' nq1=10, nq2=10, nq3=10, !nk1=20, nk2=20, nk3=20 / In the output file (attached) it looks the code runs until the following point, which looks the first e-ph calc. Number of q in the star =1 List of q in the star: 1 0.0 0.0 0.0 Diagonalizing the dynamical matrix q = (0.0 0.0 0.0 ) ** freq (1) = 0.782369 [THz] = 26.097029 [cm-1] freq (2) = 0.782369 [THz] = 26.097029 [cm-1] freq (3) = 0.782369 [THz] = 26.097029 [cm-1] ** Mode symmetry, O_h (m-3m) point group: freq ( 1- 3) = 26.1 [cm-1] --> T_1u G_15 G_4- I electron-phonon interaction ... and in the output file of the run, I see a bunch of lines like the following forrtl: severe (24): end-of-file during read, unit 40, file /g100_scratch/userexternal/pgrazios/MatrixElements/Co_interp_fcc/./tmp/Co.a2Fsave Image PCRoutineLineSource ph.x 00FECD08 Unknown Unknown Unknown ph.x 01027ECA Unknown Unknown Unknown ph.x 004339EC elphsum_ 842 elphon.f90 ph.x 0040D3A6 do_phonon_143 do_phonon.f90 ph.x 0040754B MAIN__ 78 phonon.f90 ph.x 004074A2 Unknown Unknown Unknown libc-2.28.so 147385E7E493 __libc_start_main Unknown Unknown ph.x 004073AE Unknown Unknown Unknown srun: error: r501n013: task 0: Exited with exit code 24 srun: launch/slurm: _step_signal: Terminating StepId=3470527.0 slurmstepd: error: *** STEP 3470527.0 ON r501n013 CANCELLED AT 2022-05-07T07:34:27 *** forrtl: error (78): process killed (SIGTERM) Image PCRoutineLineSource ph.x 00FFBB1B Unknown Unknown Unknown libpthread-2.28.s 14B7002C3B20 Unknown Unknown Unknown libmpi.so.12.0.0 14B700B10D6B Unknown Unknown Unknown libmpi.so.12.0.0 14B700B04F87 Unknown Unknown Unknown libmpi.so.12.0.0 14B700A806C3 Unknown Unknown Unknown libmpi.so.12.0.0 14B700A57C51 Unknown Unknown Unknown libmpi.so.12.0.0 14B700A3BACA Unknown Unknown Unknown libmpi.so.12.0.0 14B700B1EDE5 Unknown Unknown Unknown libmpi.so.12.0.0 14B700A1AD6D MPI_Barrier Unknown Unknown libmpifort.so.12. 14B701DBC7BC pmpi_barrier Unknown Unknown ph.x 00DF3B97 bcast_integer_ 60 mp_base.f90 ph.x 00DD22E8 mp_mp_mp_bcast_i1 443 mp.f90 ph.x 0042AD26 elphsum_ 845 elphon.f90 ph.x 0040D3A6 do_phonon_143 do_phonon.f90 ph.x 0040754B MAIN__ 78 phonon.f90 ph.x 004074A2 Unknown Unknown Unknown libc-2.28.so 14B6FF76D493 __libc_start_main Unknown Unknown ph.x 004073AE Unknown Unknown Unknown forrtl: error (78): process killed (SIGTERM) The previous scf calc. has been done with PBE pseudopotential without spin orbit. Can you give me some hints on how to fix the problem, please? Thanks Patrizio -- Patrizio Graziosi, PhD Research Scientist CNR - ISMN Institute for the Study of Nanostructured Materials Program PHONON v.6.8 starts on 9May2022 at 1:18:59 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 Par
Re: [QE-users] Effective mass
Hi Mayuri, if you are interested in the effective masses relevant to charge transport (DOS mass and conductivity mass) in a semiconductor or insulator (with a bandgap) you can use the EMAF code https://github.com/PatrizioGraziosi/EMAF-code From QE you do scf --> nscf (finer grid) --> fs.x to save a bxsf file Then, the bxsf file can be used to be converted by a routine you can find in the link above and used by the EMAF code. You can write to me for info and support. Best, Patrizio Mayuri Bora ha scritto: Dear All, Can anyone suggest how can i calculate effective mass by using quantum espresso? regards Mayuri Mayuri Bora INSPIRE Fellow Advanced Functional Material Laboratory Tezpur University Napaam http://www.tezu.ernet.in/afml/ * * * D I S C L A I M E R * * * This e-mail may contain privileged information and is intended solely for the individual named. If you are not the named addressee you should not disseminate, distribute or copy this e-mail. Please notify the sender immediately by e-mail if you have received this e-mail in error and destroy it from your system. Though considerable effort has been made to deliver error free e-mail messages but it can not be guaranteed to be secure or error-free as information could be intercepted, corrupted, lost, destroyed, delayed, or may contain viruses. The recipient must verify the integrity of this e-mail message. ___ 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 -- Patrizio Graziosi, PhD Research Scientist CNR - ISMN Institute for the Study of Nanostructured Materials ___ 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] info about eigenvectors with matdyn
Hello everybody, I did a test on Si and got for example the following optical eigenvector: freq (4) = 15.673472 [THz] = 522.810745 [cm-1] ( 0.00 0.00 0.707107 0.00 0.00 0.00 ) ( 0.00 0.00-0.707107 0.00 0.00 0.00 ) Can you tell me if the coordinates of the eigenvectors are cartesian or crystal, please? Apologize if the question is trivial, I'd daresay they're cartesian but I couldn't find the info in any doc and I am not sure about... Thanks in advance Patrizio -- Patrizio Graziosi, PhD Research Scientist CNR - ISMN Institute for the Study of Nanostructured Materials ___ 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] support for dynmat output
Hello everybody, I got the attached file as 'fileig' from dynmat, can you confirm whether the eigenvectors are in cartesian coordinates, please? Thanks Patrizio -- Patrizio Graziosi, PhD Research Scientist CNR - ISMN Institute for the Study of Nanostructured Materials diagonalizing the dynamical matrix ... q = 0. 0. 0. ** freq (1) = 0.00 [THz] = 0.00 [cm-1] ( 0.00 0.00-0.707107 0.00 0.00 0.00 ) ( 0.00 0.00-0.707107 0.00 0.00 0.00 ) freq (2) = 0.00 [THz] = 0.00 [cm-1] ( -0.707107 0.00 0.00 0.00 0.00 0.00 ) ( -0.707107 0.00 0.00 0.00 0.00 0.00 ) freq (3) = 0.00 [THz] = 0.00 [cm-1] ( 0.00 0.00 0.00 0.00-0.707107 0.00 ) ( 0.00 0.00 0.00 0.00-0.707107 0.00 ) freq (4) = 15.673472 [THz] = 522.810745 [cm-1] ( 0.00 0.00 0.707107 0.00 0.00 0.00 ) ( 0.00 0.00-0.707107 0.00 0.00 0.00 ) freq (5) = 15.673472 [THz] = 522.810745 [cm-1] ( 0.00 0.00 0.00 0.00-0.707107 0.00 ) ( 0.00 0.00 0.00 0.00 0.707107 0.00 ) freq (6) = 15.673472 [THz] = 522.810745 [cm-1] ( -0.707107 0.00 0.00 0.00 0.00 0.00 ) ( 0.707107 0.00 0.00 0.00 0.00 0.00 ) ** ___ 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
