Re: [Pw_forum] Problems Computing Cholesky for VC-Relax of MnO2
Dear Lance, When I get this error, it is typically due to a parallelization issue. A quick fix would be using -ndiag 1 , so for example: pw.x_location -ndiag 1 output_file. Check the manual and forums for more details. As a side, I highly doubt that these Mn and O pseudopotentials converge at 37 Ry, some testing may be needed to confirm. Regards, Mostafa AUC, New Cairo, Egypt ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Problems Computing Cholesky for VC-Relax of MnO2
Are you using tab instead of space in your atomic positions?
Please double check it.
On Sep 1, 2017 5:15 PM, "Lance Kavalsky"
wrote:
> Dear All,
>
>
> When running VC-Relax on 2D MnO2 I am running into the previously
> discussed error of:
>
>
> %%%
> %%%
> Error in routine cdiaghg (22):
> problems computing cholesky
> %%%
> %%%
>
> >From my readings into this error through the archive it appears that the
> issue may arise from initial atomic positions but am unsure how to remedy
> this, or if this even the source of error, in this case.
>
>
> I have been running in version 5.4.0, and the input file is below. Any
> advice or guidance would be greatly appreciated.
>
>
> Input file:
>
> &control
> disk_io = 'high',
> calculation ='vc-relax',
> restart_mode = 'from_scratch'
> prefix = 'all',
> outdir = './all',
> Pseudo_dir = './'
> nstep=250,
> /
>
> &system
> ibrav=14,
> A=2.78, B=2.78, C=4.412,
> cosAB=-0.5,cosBC=0,cosAC=0,
> nat=4, ntyp=2,
> ecutwfc=37.0
> ecutrho=250.0
> occupations='smearing'
> smearing='gaussian'
> degauss=0.03
> nspin=2,
> lda_plus_u=.TRUE.
> hubbard_U(1)= 3.9
> starting_magnetization(1)=0.5
>starting_magnetization(2)=-0.5
>
> /
>
> &electrons
> mixing_mode='local-TF',
> mixing_beta=0.4,
> electron_maxstep=2000,
> diagonalization = 'cg'
> /
>
> &ions
> ion_dynamics = 'bfgs'
> /
>
> &cell
> cell_factor=6.0,
> /
> ATOMIC_SPECIES
>
> Mn 54.9380 Mn.pbe-spn-kjpaw_psl.0.3.1.upf
> O 15.9994 O.pbe-n-kjpaw_psl.0.1.upf
>
> ATOMIC_POSITIONS {angstrom}
>
>
> Mn 1.463698094 2.529784343 0.06382
> Mn 2.923484801 0.001355102 1.898036230
> O0.003938199 1.686984261 0.949009435
> O1.463753969 0.844151693 2.847056902
>
>
> K_POINTS automatic
> 13 13 3 1 1 1
>
> Thanks,
>
> Lance Kavalsky
>
>
> ___
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>
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[Pw_forum] Problems Computing Cholesky for VC-Relax of MnO2
Dear All,
When running VC-Relax on 2D MnO2 I am running into the previously discussed
error of:
%%
Error in routine cdiaghg (22):
problems computing cholesky
%%
>From my readings into this error through the archive it appears that the issue
>may arise from initial atomic positions but am unsure how to remedy this, or
>if this even the source of error, in this case.
I have been running in version 5.4.0, and the input file is below. Any advice
or guidance would be greatly appreciated.
Input file:
&control
disk_io = 'high',
calculation ='vc-relax',
restart_mode = 'from_scratch'
prefix = 'all',
outdir = './all',
Pseudo_dir = './'
nstep=250,
/
&system
ibrav=14,
A=2.78, B=2.78, C=4.412,
cosAB=-0.5,cosBC=0,cosAC=0,
nat=4, ntyp=2,
ecutwfc=37.0
ecutrho=250.0
occupations='smearing'
smearing='gaussian'
degauss=0.03
nspin=2,
lda_plus_u=.TRUE.
hubbard_U(1)= 3.9
starting_magnetization(1)=0.5
starting_magnetization(2)=-0.5
/
&electrons
mixing_mode='local-TF',
mixing_beta=0.4,
electron_maxstep=2000,
diagonalization = 'cg'
/
&ions
ion_dynamics = 'bfgs'
/
&cell
cell_factor=6.0,
/
ATOMIC_SPECIES
Mn 54.9380 Mn.pbe-spn-kjpaw_psl.0.3.1.upf
O 15.9994 O.pbe-n-kjpaw_psl.0.1.upf
ATOMIC_POSITIONS {angstrom}
Mn 1.463698094 2.529784343 0.06382
Mn 2.923484801 0.001355102 1.898036230
O0.003938199 1.686984261 0.949009435
O1.463753969 0.844151693 2.847056902
K_POINTS automatic
13 13 3 1 1 1
Thanks,
Lance Kavalsky
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Re: [Pw_forum] nband for band structure calculations
Dear Paolo, Lorenzo I've set it 1.5*number of electrons/2 and got new bands on bandstructure plot Thank you! ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] gipaw calculation with DFT+U missing prefix.hub files
Thank you very much!
On Fri, Sep 1, 2017 at 9:20 AM, Paolo Giannozzi
wrote:
> Oh, I see: it happens when there is a single k-point, because in that case
> atomic wavefunctions are just kept in memory and never saved to a buffer.
> Quick-and-dirty solution: in PW/src/orthoatwfc.f90, remove the line
> IF ( nks > 1 ) &
> just before the line
>CALL save_buffer (wfcU, nwordwfcU, iunhub, ik)
>
> Paolo
>
> On Thu, Aug 31, 2017 at 6:52 PM, Jia Chen wrote:
>
>> Great, thank you very much. I copy my input file below. It will be very
>> helpful if you can tell anything is incorrect. Appreciate it.
>> ===
>> &control
>> calculation = 'scf',
>> restart_mode= 'from_scratch',
>> nstep = 5000,
>> max_seconds = 84000,
>> wf_collect = .TRUE.
>> outdir = './'
>> pseudo_dir = './'
>> /
>> &system
>> ibrav = 0,
>> nat = 32,
>> ntyp= 4,
>> ecutwfc = 100.D0, ! wave function cutoff
>> occupations ='smearing'
>> degauss =0.002
>> nspin = 1
>> spline_ps = .true.
>> lda_plus_u = .TRUE.
>> lda_plus_u_kind = 0
>> Hubbard_U(1)=5.0
>> !Hubbard_J(1,1) = 0.5
>> starting_magnetization(1)=0.0
>> /
>>
>> &electrons
>> electron_maxstep= 200
>> conv_thr= 1.D-8
>> mixing_mode = 'plain'
>> mixing_beta = 0.2D0
>> /
>> &ions
>> /
>>
>> &cell
>> !cell_dynamics = 'bfgs'
>> !press = 0.00
>> /
>>
>> CELL_PARAMETERS {angstrom}
>> 7.000275 0.00 0.00
>> 0.0010.355466 0.00
>>-2.5006805806 <(500)%20680-5806> 0.00 7.
>> 9845650713 <(984)%20565-0713>
>>
>> ATOMIC_SPECIES
>> Co 1.00Co.pbe-sp-mt_gipaw.UPF
>> K 1.00K.pbe-tm-semi-gipaw-xy.UPF
>> N 1.00N.pbe-tm-new-gipaw-dc.UPF
>> C 1.00C.pbe-tm-new-gipaw-dc.UPF
>>
>>
>> ATOMIC_POSITIONS {Angstrom}
>> Co 0.0 5.17773 0.0
>> Co-1.250340290 0.0 3.992282536
>> K 3.203347102 7.930935236 1.00654
>> K 1.296972208 2.425064711 6.982342536
>> K 2.547312498 2.752935263 2.99006
>> K 1.953006849 7.603064684 4.994505071
>> K 0.0 0.0 0.0
>> K-1.250340290 5.17773 3.992282536
>> C 0.772793234 5.709262659 1.656797219
>> C 3.727526180 4.646737288 6.327767971
>> C 4.977866470 0.531262686 2.335485436
>> C-0.477547019 9.824737261 5.649079636
>> C 5.430639095 4.620847312 0.905449658
>> C-0.930319681 5.735152634 7.079115532
>> C 0.320020609 9.798847286 3.086832997
>> C 4.180298842 0.557152661 4.897732075
>> C 0.767450404 3.443370093 0.227560105
>> C 3.732869202 6.912630162 7.757004803
>> C 4.983209418 8.621369758 3.764722505
>> C-0.482889937 1.734629880 4.219842804
>> N 1.250821945 6.012693810 2.634107989
>> N 3.249497685 4.343306137 5.350456844
>> N 4.499837901 0.834693837 1.358174546
>> N 0.000481581 9.521306110 6.626390763
>> N 4.491633074 4.281170320 1.449198582
>> N 0.008686519 6.074829627 6.535366370
>> N 1.259026809 9.459170293 2.543083834
>> N 3.241292747 0.896829654 5.441481237
>> N 1.260714400 2.488546784 0.387251417
>> N 3.239605156 7.867453162 7.597313654
>> N 4.489945446 7.666546758 3.605031118
>> N 0.010374109 2.689453189 4.379533953
>> K_POINTS automatic
>> 1 1 1 0 0 0
>>
>>
>> On Thu, Aug 31, 2017 at 8:50 AM, Davide Ceresoli
>> wrote:
>>
>>> I will also do some tests, but I'm busy in the next few days.
>>> D.
>>>
>>> On 08/31/2017 07:54 AM, Paolo Giannozzi wrote:
>>> > Unfortunately there isn't much that can be done unless the problem you
>>> mention
>>> > is reproduced
>>> >
>>> > On Wed, Aug 30, 2017 at 11:42 PM, Jia Chen >> > > wrote:
>>> >
>>> > what happened to me on four different machines when nspin = 1 is
>>> that
>>> > prefix.hub files were created, but they are empty. One machine is
>>> Cori of
>>> > nersc, and QE was the compiled by staffs there.
>>> >
>>> > On Wed, Aug 30, 2017 at 4:15 PM, Paolo Giannozzi <
>>> p.gianno...@gmail.com
>>> > > wrote:
>>> >
>>> > It works for me on a simple test also for nspin=1
>>> >
>>> > Paolo
>>> >
>>> > On Wed, Aug 30, 2017 at 6:41 PM, Jia Chen <
>>> jiachenc...@gmail.com
>>> > > wrote:
Re: [Pw_forum] nband for band structure calculations
The number of bands used is also printed on output as "Number of Kohn-Sham states", setting spin=1 or spin=2 does not change the number of bands, as the code uses an equivalent trick to double the number of k-points. On 01/09/17 13:26, Omamuyovwi Akemu wrote: Choose a suitable value for nbnd. Go to the scf output, look out for the number of electrons. nbnd > or = number of electrons divided by 2. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Université Paris 6 phone: +33 (0)1 442 79822 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/423 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] gipaw calculation with DFT+U missing prefix.hub files
Oh, I see: it happens when there is a single k-point per pool, because in
that case atomic wavefunctions are just kept in memory and never saved to a
buffer. Quick-and-dirty solution: in PW/src/orthoatwfc.f90, remove the line
IF ( nks > 1 ) &
just before the line
CALL save_buffer (wfcU, nwordwfcU, iunhub, ik)
Paolo
On Thu, Aug 31, 2017 at 6:52 PM, Jia Chen wrote:
> Great, thank you very much. I copy my input file below. It will be very
> helpful if you can tell anything is incorrect. Appreciate it.
> ===
> &control
> calculation = 'scf',
> restart_mode= 'from_scratch',
> nstep = 5000,
> max_seconds = 84000,
> wf_collect = .TRUE.
> outdir = './'
> pseudo_dir = './'
> /
> &system
> ibrav = 0,
> nat = 32,
> ntyp= 4,
> ecutwfc = 100.D0, ! wave function cutoff
> occupations ='smearing'
> degauss =0.002
> nspin = 1
> spline_ps = .true.
> lda_plus_u = .TRUE.
> lda_plus_u_kind = 0
> Hubbard_U(1)=5.0
> !Hubbard_J(1,1) = 0.5
> starting_magnetization(1)=0.0
> /
>
> &electrons
> electron_maxstep= 200
> conv_thr= 1.D-8
> mixing_mode = 'plain'
> mixing_beta = 0.2D0
> /
> &ions
> /
>
> &cell
> !cell_dynamics = 'bfgs'
> !press = 0.00
> /
>
> CELL_PARAMETERS {angstrom}
> 7.000275 0.00 0.00
> 0.0010.355466 0.00
>-2.5006805806 <(500)%20680-5806> 0.00 7.
> 9845650713 <(984)%20565-0713>
>
> ATOMIC_SPECIES
> Co 1.00Co.pbe-sp-mt_gipaw.UPF
> K 1.00K.pbe-tm-semi-gipaw-xy.UPF
> N 1.00N.pbe-tm-new-gipaw-dc.UPF
> C 1.00C.pbe-tm-new-gipaw-dc.UPF
>
>
> ATOMIC_POSITIONS {Angstrom}
> Co 0.0 5.17773 0.0
> Co-1.250340290 0.0 3.992282536
> K 3.203347102 7.930935236 1.00654
> K 1.296972208 2.425064711 6.982342536
> K 2.547312498 2.752935263 2.99006
> K 1.953006849 7.603064684 4.994505071
> K 0.0 0.0 0.0
> K-1.250340290 5.17773 3.992282536
> C 0.772793234 5.709262659 1.656797219
> C 3.727526180 4.646737288 6.327767971
> C 4.977866470 0.531262686 2.335485436
> C-0.477547019 9.824737261 5.649079636
> C 5.430639095 4.620847312 0.905449658
> C-0.930319681 5.735152634 7.079115532
> C 0.320020609 9.798847286 3.086832997
> C 4.180298842 0.557152661 4.897732075
> C 0.767450404 3.443370093 0.227560105
> C 3.732869202 6.912630162 7.757004803
> C 4.983209418 8.621369758 3.764722505
> C-0.482889937 1.734629880 4.219842804
> N 1.250821945 6.012693810 2.634107989
> N 3.249497685 4.343306137 5.350456844
> N 4.499837901 0.834693837 1.358174546
> N 0.000481581 9.521306110 6.626390763
> N 4.491633074 4.281170320 1.449198582
> N 0.008686519 6.074829627 6.535366370
> N 1.259026809 9.459170293 2.543083834
> N 3.241292747 0.896829654 5.441481237
> N 1.260714400 2.488546784 0.387251417
> N 3.239605156 7.867453162 7.597313654
> N 4.489945446 7.666546758 3.605031118
> N 0.010374109 2.689453189 4.379533953
> K_POINTS automatic
> 1 1 1 0 0 0
>
>
> On Thu, Aug 31, 2017 at 8:50 AM, Davide Ceresoli
> wrote:
>
>> I will also do some tests, but I'm busy in the next few days.
>> D.
>>
>> On 08/31/2017 07:54 AM, Paolo Giannozzi wrote:
>> > Unfortunately there isn't much that can be done unless the problem you
>> mention
>> > is reproduced
>> >
>> > On Wed, Aug 30, 2017 at 11:42 PM, Jia Chen > > > wrote:
>> >
>> > what happened to me on four different machines when nspin = 1 is
>> that
>> > prefix.hub files were created, but they are empty. One machine is
>> Cori of
>> > nersc, and QE was the compiled by staffs there.
>> >
>> > On Wed, Aug 30, 2017 at 4:15 PM, Paolo Giannozzi <
>> p.gianno...@gmail.com
>> > > wrote:
>> >
>> > It works for me on a simple test also for nspin=1
>> >
>> > Paolo
>> >
>> > On Wed, Aug 30, 2017 at 6:41 PM, Jia Chen <
>> jiachenc...@gmail.com
>> > > wrote:
>> >
>> > Thank you very much for this! The special something in my
>> > calculation is npsin = 1, when it is 2, prefix.hub files
>> were written.
>> >
>> > Cheers
>> >
Re: [Pw_forum] fix cell angle and cell parameter during geometry optimization
Dear Arles, No, i need to fix one of the cell parameters and two cell angles, allowing the others relax freely Maxim ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] fix cell angle and cell parameter during geometry optimization
Dear Maxim, if you want to fix the cell angles and cell parameter during a geometry optimization. So, do you want optimize only the atomic positions? In this case, try to perform relax calculation (calculation = 'relax') and not vc-relax Best Arles V. Gil Rebaza Instituto de Física La Plata La Plata - Argentina 2017-09-01 8:56 GMT-03:00 Maxim Arsentev : > Dear users and developers, > > I need fix cell angle and cell parameter during geometry optimization, > > i analyzed cell dofree and not found needed variables. > Bests, > Maxim Arsent'ev, Ph.D. (Chemistry) > Laboratory of research of nanostructures > Institute of Silicate Chemistry of RAS > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- ###-> Arles V. <-### ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] nband for band structure calculations
Dear Paolo, I found 50 electrons, should i set bands 50 divided by 2 and multiplied by 1.5 because it can be spin-polarazed? ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] fix cell angle and cell parameter during geometry optimization
Dear users and developers, I need fix cell angle and cell parameter during geometry optimization, i analyzed cell dofree and not found needed variables. Bests, Maxim Arsent'ev, Ph.D. (Chemistry) Laboratory of research of nanostructures Institute of Silicate Chemistry of RAS ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] nband for band structure calculations
Choose a suitable value for nbnd. Go to the scf output, look out for the number of electrons. nbnd > or = number of electrons divided by 2. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] image parallelization in dvscf and elph
Dear QE developers, I am trying to do a simple Si bulk phonon calculation in a parallel environment. I found out that when I try to solve for dvscf and elph using image, the code complain as "el-ph with images not implemented" I tried to google it if someone has face the same problem before and I found this: http://qe-forge.org/pipermail/q-e-developers/2016-September/001391.html How should I solve this? I am not sure that even if there is a solution, how would I do the recover=true process after that.. I am using QE 6.0 in an mpi environment with 240 CPUs. I would be glad for your response. Regards, -- ** Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D Assistant Professor, Room No. 2221, CC-1, Nanoscale Electro-Thermal Laboratory, Department of Electrical and Communication Engineering, Indian Institute of Information Technology-Allahabad Uttar Pradesh 211 012 India Telephone: 91-532-2922000 Extn.: 2131 Web-page: http://profile.iiita.ac.in/sitangshu/ Institute: http://www.iiita.ac.in/ ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] nband for band structure calculations
Dear Paolo, Thank you, I know how to add it, i do no know how to choose it as i see in materials project they take 44 https://materialsproject.org/tasks/mp-1984#mp-923440 but i suppose the number depends on number of valent electrons in pseudopotential Bests, Maxim Arsent'ev, Ph.D. (Chemistry) Laboratory of research of nanostructures Institute of Silicate Chemistry of RAS ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] nband for band structure calculations
Add nbnd=some-suitable-number in the &system namelist of the 'bands' calculation On Fri, Sep 1, 2017 at 10:43 AM, Maxim Arsentev wrote: > Dear users and developers, > > I successfully obtained the band structure of TaS3, but for such > calculations, I did not spedify the nband variable. How to set it (maybe > look in output or smth else). > Bests, > Maxim Arsent'ev, Ph.D. (Chemistry) > Laboratory of research of nanostructures > Institute of Silicate Chemistry of RAS > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- 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 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] nband for band structure calculations
Dear users and developers, I successfully obtained the band structure of TaS3, but for such calculations, I did not spedify the nband variable. How to set it (maybe look in output or smth else). Bests, Maxim Arsent'ev, Ph.D. (Chemistry) Laboratory of research of nanostructures Institute of Silicate Chemistry of RAS #!/bin/sh # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example shows how to use pw.x and postprocessing codes to make a" $ECHO "contour plot in the [110] plane of the charge density for TaS2_2H, and to" $ECHO "plot the band structure of TaS2_2H." PREFIX=`cd /usr/share/doc/quantum-espresso ; pwd` BIN_DIR=/home/mxm2/espresso-5.4.0/bin PSEUDO_DIR=/home/mxm2/Documents/example01_TaS2 # Beware: everything in $TMP_DIR will be destroyed ! TMP_DIR=/home/mxm2/Documents/example01_TaS2/temp # required executables and pseudopotentials BIN_LIST="pw.x generate_vdW_kernel_table.x pp.x plotrho.x bands.x plotband.x" PSEUDO_LIST="Ta.pbe-spn-rrkjus_psl.0.2.UPF S.pbe-n-rrkjus_psl.0.1.UPF" VDW_TABLE="vdW_kernel_table" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO " checking that needed directories and files exist...\c" # check for gnuplot GP_COMMAND=`which gnuplot 2>/dev/null` if [ "$GP_COMMAND" = "" ]; then $ECHO $ECHO "gnuplot not in PATH" $ECHO "Results will not be plotted" fi # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" GEN_COMMAND="$PARA_PREFIX $BIN_DIR/generate_vdW_kernel_table.x $PARA_POSTFIX" PP_COMMAND="$PARA_PREFIX $BIN_DIR/pp.x $PARA_POSTFIX" PLOTRHO_COMMAND="$BIN_DIR/plotrho.x" BANDS_COMMAND="$PARA_PREFIX $BIN_DIR/bands.x $PARA_POSTFIX" PLOTBAND_COMMAND="$BIN_DIR/plotband.x" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running generate_vdW_kernel_table.x as: $GEN_COMMAND" $ECHO " running pp.x as: $PP_COMMAND" $ECHO " running plotrho.x as: $PLOTRHO_COMMAND" $ECHO " running bands.x as:$BANDS_COMMAND" $ECHO " running plotband.x as: $PLOTBAND_COMMAND" $ECHO # check for vdw kernel table if test ! -r $PSEUDO_DIR/$VDW_TABLE ; then $ECHO " " $ECHO " " $ECHO " WARNING: $PSEUDO_DIR/$VDW_TABLE not existent or not readable" $ECHO " WARNING: a new table will be generated, this process will" $ECHO " WARNING: probably take about 20 mins (depending on your cpu" $ECHO " WARNING: power and configuration)." $ECHO $ECHO " Generating $VDW_TABLE...\c" if $GEN_COMMAND ; then if test ! -r $VDW_TABLE ; then $ECHO " ERROR: cannot generate vdW_kernel_table !!" exit 1 fi $ECHO "done ! Table moved to $PSEUDO_DIR" mv $VDW_TABLE $PSEUDO_DIR fi fi $ECHO " done" # self-consistent calculation cat > TaS2_2H.scf.in << EOF &control prefix='TaS2_2H', calculation = 'scf', restart_mode = 'from_scratch' pseudo_dir='$PSEUDO_DIR', outdir = '$TMP_DIR', etot_conv_thr = 1.0d-5 , / &system ibrav= 0, nat= 6, ntyp= 2, celldm(1)=1.889726, ecutwfc = 39.0, ecutrho = 300, occupations ='smearing', smearing ='gaussian', degauss=0.02, input_dft = 'vdW-DF2', / &electrons conv_thr = 1e-8, mixing_beta=0.3, electron_maxstep=500 / ATOMIC_SPECIES Ta 180.9479 Ta.pbe-spn-rrkjus_psl.0.2.UPF S 32.0660 S.pbe-n-rrkjus_psl.0.1.UPF ATOMIC_POSITIONS crystal Ta -0.01090 -0.00545 0.25000 S0.31532 0.73022 0.125134683 S0.68468 0.26978 0.874865317 S0.31532 0.58510 0.374865317 S0.68468
[Pw_forum] open online course on Computational Materials Physics using QE
(posted on behalf of Prof Stefaan Cottenier) Dear PWscf'ers, this is to let you know that from September 25 till December 11, a free and open online course about Computational Materials Physics will be available from Ghent University. This course uses Quantum ESPRESSO as a demonstration tool, and might therefore be of interest to some subscribers of this mailing list. The target audience is people with no prior knowledge about DFT, who want to have a hands-on introduction. At the end of the course, students will be able to read papers that report about DFT results, and they will be able to make basic calculations with Quantum ESPRESSO themselves. A general science education is sufficient as background knowledge. The approach is conceptual and hands-on, not mathematical. Note also that this is not a course about Quantum ESPRESSO as such. It is a course about the basics of applied DFT, in which Quantum ESPRESSO is used as an exercise tool. The course follows a weekly pace, with the following structure: - Watching a set of prerecorded lecture videos about the topic of the week - Solving tasks related to these videos – in most cases, there is immediate automated or peer feedback after submitting the task - Questions about the lectures and tasks can be submitted at any time, and students can answer the questions of others - Unresolved issues will be dealt with in the weekly feedback webinar that is livestreamed. A video of the webinar remains available for those who could not attend it live. As an optional part, students can work in teams of four on a project. During the final webinar, the teams present their work. The course website at www.compmatphys.org is currently under re-construction. If you want to participate or just want to look over the shoulder, you can leave your email there. You will then be notified a few days before the start at Sep 25. Taking part in this course happens on an voluntary basis – there is no official credit given by Ghent University (an unofficial honour’s certificate can be provided after completion, though). However, it’s worth inquiring whether your university agrees to give you credit for taking this course – perhaps after making an exam supervised by your local instructor. At Ghent University, the course+project is budgeted at 6 ECTS credits. Experienced DFT users/teachers are welcome to audit the course. We’re open to suggestions and corrections, as well as to collaboration. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Environ-SCF running but not writing anything output file
Dear All, I started using Environ with pw.x. I ran example file, its running and creating output file but once I start with bigger system (156 atoms on 64 processors) it is not writing anything in output file even after 15 hours. Request you all please help me in this regard. Thanks in advance Regards, Dharmendra ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
