Re: [QE-users] regarding scan functional
Pseudopotentials created using SCAN functional are available, for some elements, at https://yaoyi92.github.io/scan-tm-pseudopotentials.html (the same link as on QE PP page). Other than that you may need to generate the PPs for yourself. Claudio On Sat, Jul 31, 2021 at 8:33 AM Soumendra Kumar Das < soumendra.b...@gmail.com> wrote: > Hi, > > This is Soumendra. I am using quantum espresso and trying to learn by > myself. I want to use the scan functional for some calculations in QE. > Actually the pseudopotential file with scan functional is not available in > the pseudopotential directory. Can somebody suggest to me what to do ? > > -- > Regards > *Soumendra Kumar Das* > *Research Scholar* > *Department of Physics* > *IIT Madras, Chennai* > ___ > 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 -- *Claudio A. Perottoni* Universidade de Caxias do Sul 95070-560 Caxias do Sul - RS - Brazil http://www.researcherid.com/rid/B-8409-2008 ___ 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] Fwd: error with qe 6.5
Your are using a too small ecutwfc. The table in https://www.materialscloud.org/discover/sssp/table/ gives you some suggested wave function cuttoffs (60 Ry for N, for instance). You may also try the QE input generator https://www.materialscloud.org/work/tools/qeinputgenerator Claudio On Mon, Feb 15, 2021 at 7:33 AM José Carlos Conesa Cegarra < jccon...@icp.csic.es> wrote: > I mean, > > ecutwfc=1.0D-8 > > JC Conesa > El 14/02/2021 a las 20:38, Paolo Giannozzi escribió: > > "decreasing" ? > > On Sun, Feb 14, 2021 at 8:16 PM José Carlos Conesa Cegarra < > jccon...@icp.csic.es> wrote: > >> Dear all, >> >> Even decreasing ecutwfc by two orders of magnitude the error remains the >> same. The PBE pseudopotentials are those included in >> >> https://www.materialscloud.org/discover/sssp/table/ >> Please help. >> >> Mensaje reenviado >> Asunto: [QE-users] error with qe 6.5 >> Fecha: Fri, 12 Feb 2021 13:49:24 +0100 >> De: José Carlos Conesa Cegarra >> >> Responder a: Quantum ESPRESSO users Forum >> >> Para: Quantum ESPRESSO users Forum >> >> >> Dear all, >> >> I have found (several times) this error with qe-6.5: >> >> >> >> %% >> Error in routine allocate_fft (1): >> wrong ngm >> >> >> %% >> >> stopping ... >> >> The input file is attached. Please help >> >> -- >> José C. Conesa >> Research Professor >> Instituto de Catálisis y Petroleoquímica, CSIC >> Marie Curie, 2; Campus de Cantoblanco >> 28028 Madrid (Spain) >> Phone +34 915854766 >> >> >> >> >> -- >> El software de antivirus Avast ha analizado este correo electrónico en busca >> de virus.https://www.avast.com/antivirus >> >> >> >> <https://www.avast.com/sig-email?utm_medium=email_source=link_campaign=sig-email_content=emailclient> >> Libre >> de virus. www.avast.com >> <https://www.avast.com/sig-email?utm_medium=email_source=link_campaign=sig-email_content=emailclient> >> <#m_1717585735936729812_m_817471404283560405_DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2> >> ___ >> 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.orghttps://lists.quantum-espresso.org/mailman/listinfo/users > > -- > José C. Conesa > Research Professor > Instituto de Catálisis y Petroleoquímica, CSIC > Marie Curie, 2; Campus de Cantoblanco > 28028 Madrid (Spain) > Phone +34 915854766 > > ___ > 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 -- *Claudio A. Perottoni* Universidade de Caxias do Sul 95070-560 Caxias do Sul - RS - Brazil http://www.researcherid.com/rid/B-8409-2008 ___ 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] QHA calculations
Dear Henry, The file provided by you is not an input file for QE. It is a script that generates input files for QE. Try to execute it running ./run_Phonon_DOS.sh It should generate input files and execute the calculations if you have your computer appropriately configured. Claudio On Fri, Jan 29, 2021 at 5:04 AM henry odhiambo via users < users@lists.quantum-espresso.org> wrote: > Hi everyone, > > I am calculating thermal properties using the QHA. However, I get the > following error output in the matdyn.out file: > > > %% > Error in routine matdyn (5010): > reading input namelist > > > %% > > stopping ... > > Could anyone help locate the problem. Input file is attached. > > Henry Odhiambo Otunga > Department of Physics and Materials Science > Maseno University > Kenya___ > 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 -- *Claudio A. Perottoni* Universidade de Caxias do Sul 95070-560 Caxias do Sul - RS - Brazil http://www.researcherid.com/rid/B-8409-2008 ___ 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 using vc-relax with organic crystal structure
Dear Corrado, The ecutwfc in your input file seems a bit small. You may try using https://www.materialscloud.org/work/tools/qeinputgenerator to generate an input file for optimizing the crystal structure of your compound. Best regards, Claudio On Wed, Dec 2, 2020 at 3:15 PM Cuocci Corrado wrote: > I have determined the crystal structure of new organic compound from > X-ray powder diffraction data. > > First of all, I used quantum espresso to validate my new structure in a > 'relax' calculation obtaining a result in a good agreement with the > experimental structure. > > In a second step I tried to perform a 'vc-relax' but in this case the > result seems chemically unreasonable: I observed a large variation of > the cell parameters, final density too high for this type of compound, > short intermolecular distances. > Input and output files can be downloaded from: > https://cloud.ba.cnr.it/index.php/s/5RmA7MqA9gJeRdx/download > https://cloud.ba.cnr.it/index.php/s/qmnAwM5JeqDnHdG/download > > My experience in the use of the program is limited and I suspect I have > made some mistakes. > Do you have any suggestions to improve the calculation? > > Thanks a lot. > Corrado > -- > > Cuocci Corrado > Istituto di Cristallografia - CNR > Via G. Amendola,122/o > 70126 Bari (Italy) > tel: +390805929161 > fax:+390805929170 > corrado.cuo...@ic.cnr.it > > ___ > 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 > -- *Claudio A. Perottoni* Universidade de Caxias do Sul 95070-560 Caxias do Sul - RS - Brazil http://www.researcherid.com/rid/B-8409-2008 ___ 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] Dist.x
Dear Regina,
Check the permissions to outdir and wfcdir as given in your input file.
Claudio
On Tue, Jul 28, 2020 at 12:00 PM Regina Lelis de Sousa <
rlso...@mail.uft.edu.br> wrote:
> Dear Michel, thanks for your tips. I tried to run "dist.x" again using the
> input file pw.x, but the following error message is displayed:
> "
> ...
> 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) = 3
>
> mkdir fail: [2] No such file or directory
>
>
>
> %%
> Error in routine check_tempdir (1):
> tmp_dir cannot be opened
>
>
> %%
>
> stopping ...
> --
> MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
> with errorcode 1.
>
> NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
> You may or may not see output from other processes, depending on
> exactly when Open MPI kills them.
> --
> "
>
> I wonder if you had a problem similar to this. I don't understand what's
> going on, because I'm running "dist.x" in a directory with permissions to
> read and write data.
> Thanks in advance.
>
> Em seg., 27 de jul. de 2020 às 19:04, escreveu:
>
>>
>> Hi Regina,
>>
>> Dist.x can read the standard pw.x input. Just use the same input file
>> you used in the pw.x calculation and it should work.
>>
>> Best regards,
>>
>> Michel Marcondes
>> Postdoctoral Research Scientist
>> Universidade de Sao Paulo
>> Departamento de Fisica dos Materiais
>> Instituto de Fisica
>> Sao Paulo, SP
>> http://lattes.cnpq.br/9541158390223884
>>
>> Quoting Regina Lelis de Sousa :
>>
>> > Dear users,
>> > I am trying to use the “dist.x” tool, but I am not being successful. I
>> made
>> > the input following the instructions that were in the header of the
>> > pwtools/dist.f file:
>> > "4 4 8.1373549243 0.0 4.64457064033418 0. 0. 0.
>> > ATOMIC_POSITIONS {angstrom}
>> > Cd 0.0 2.471758676 2.929708140
>> > Se 0.0 -0.003943951 2.578112496
>> > Cd 0.00 2.471759 6.429708
>> > Se 0.00 -0.003944 6.078112"
>> >
>> > The crystal is hexagonal and we have 4 atoms at the base. However, when
>> I
>> > run “dist.x”, I get the following error message:
>> > " Parallel version (MPI), running on 1 processors
>> >
>> > MPI processes distributed on 1 nodes
>> > Waiting for input...
>> > Reading input from standard input
>> >
>> >
>> >
>> %%
>> > Error in routine read_namelists (1):
>> > bad line in namelist : "Se0.00
>> -0.003944
>> > 6.078112" (error could be in the previous line)
>> >
>> >
>> %%
>> > ".
>> >
>> > In addition, I found on the link: "
>> > https://www.quantum-espresso.org/Doc/pw_user_guide/node6.html; the
>> > following description: "dist.x symbolic link to pw.x: reads input data
>> for
>> > PWscf, calculates distances and angles between atoms in a cell, taking
>> into
>> > account periodicity ". Therefore, I have doubts whether or not I am
>> using
>> > the correct input.
>> >
>> > If anyone can help me solve this problem, I would be grateful.
>> > Thanks in advance.
>> >
>> > --
>> > Tenha uma ótima semana,
>> >
>> > Atenciosamente,
>> >
>> >
>> > *Dra. Regina Lélis de Sousa*
>> >
>> > Professora do Curso de Licenciatura em Física e do MNPEF. Pesquisadora
>> do L
>> > ABMADE.
>> > <http://www.uft.edu.br/>
>> >
>> > www.uft.edu.br/ <http://www.uft.edu.br/> | +55 63 3416-5683 | +55
>> 63
>> > 3416-5625
>> > "Success is knowing that you have done your best and have exploited your
>> > God-given or gene-given abilities to the next maximum extent. More than
>>
Re: [QE-users] GRID Implementation for ph.x -Estimating individual Q-point time
Dear Brad, Have you checked the number of irreducible representations for each q-point? The number of IRREPS may explain the running time being different for each q-point, and may also possibly be used to roughly estimate running time. Best regards, Claudio On Fri, May 22, 2020 at 4:01 PM Baer, Bradly wrote: > Hello friends, > > I am using QE 6.5 compiled with Intel mkl/mpi libraries on a cluster. Due > to some file system limitations that I don't currently know enough to > solve, I am attempting to implement the GRID method for obtaining a > complete phonon dispersion for a simple supercell of AlN/GaN. I have > broken the ph.x job into 1 job per q-point and sent each q-point to an > individual node on the cluster so that each job can be run independently > and the nodes dont need to communicate. > > The issue I am running into is that I do not have a good way to estimate > the amount of time that each q-point will take. I have some q-points that > complete in under 1 day but other q-points whose job were canceled for > exceeding their requested time of 4 days. Is there a good method for > determining which q-points need more time than others? Or is there a way to > at least determine the slowest q-point calculation so that I can make my > time reservation for all jobs based on the slowest point rather than a > randomly chosen test point? > > > Thanks, > Brad > > > Bradly Baer > Graduate Research Assistant, Walker Lab > Interdisciplinary Materials Science > Vanderbilt University > > > ___ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- *Claudio A. Perottoni* Universidade de Caxias do Sul 95070-560 Caxias do Sul - RS - Brazil http://www.researcherid.com/rid/B-8409-2008 ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] How to use SCAN functional
Dear Valentina, Maybe you can find some useful information in a previous thread on rvv10+scan calculations at https://lists.quantum-espresso.org/pipermail/users/2019-June/042912.html Regards, Claudio On Fri, Jan 17, 2020 at 11:23 AM Valentina Cantatore wrote: > Dear Quantum Espresso people, > > > > For some reasons I would like to start calculation using SCAN functional > on Hg Cuprates. > > Can someone give me a hint on where to start, which libraries to use and, > mostly, if it is possible to run such calculations? > > > > Thank you very much for your support. > > > > Best regards, > > Valentina Cantatore > > Chalmers University of Technology, Göteborg, Sweden > ___ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- *Claudio A. Perottoni* Universidade de Caxias do Sul 95070-560 Caxias do Sul - RS - Brazil http://www.researcherid.com/rid/B-8409-2008 ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[Pw_forum] SCAN + rVV10
Hi, I am giving a try to SCAN+rVV10 using the master branch of QE available at https://github.com/QEF/q-e as of Sept. 24, 2017 (PWSCF v.6.2MaX). QE was compiled against libxc (trunk version > 3.0.0) and rVV10 kernel table was generated by *generate_rVV10_kernel_table.x* and copied to the pseudo dir. As a test case, I chose hexagonal boron nitride. The issue I am facing with is that pw.x returns the same energies for input_dft = 'scan' and for input_dft = "scan+sla+pw+rw86+pbc+vv10" (i.e., for SCAN + rVV10). The code seems to identify correctly the string given to input_dft (e.g., for input_dft = 'scan' the output file gives "Exchange-correlation = SCAN ( 0 0 0 0 0 5)" and, for input_dft = "scan+sla+pw+rw86+pbc+vv10", the output files gives "Exchange-correlation = SCAN+SLA+PW+RW86+PBC+VV10 ( 1 4 13 4 3 5)"). In both cases, however, I got exactly the same energy after SCF convergence. Using the same input file with just rVV10 worked like a charm, giving a good estimate for the hexagonal boron nitride interplanar distance. Furthermore, when running pw.x with input_dft = 'rVV10' (or, for that matter, "sla+pw+rw86+pbc+vv10") I got the following in the output file: Carrying out rVV10 run using the following parameters: Nqs = 20 Nr_points = 1024 r_max = 100.000 b_value = 6.3 beta = 0.00901 q_mesh = 0.0001 0.0003 0.00058939 0.00100810 0.00161396 0.00249058 0.00375900 0.00559430 0.00824984 0.01209221 0.01765183 0.02569619 0.03733578 0.05417739 0.07854596 0.11380545 0.16482331 0.23864234 0.34545298 0.5000 The above message does not appears in the output file when using input_dft = "scan+sla+pw+rw86+pbc+vv10". Here is the input file I am using in these tests: title = 'hBN' calculation = 'scf' restart_mode = 'from_scratch' outdir = './files' wfcdir = './files' pseudo_dir = "../pseudo" prefix = 'hbn' disk_io = 'default' verbosity = 'default' nstep = 400 / space_group = 194 a = 2.503374 c = 6.80 origin_choice = 1 nat = 2 ntyp = 2 ecutwfc = 120 ecutrho = 480 input_dft = "scan+sla+pw+rw86+pbc+vv10" / electron_maxstep = 200 conv_thr = 1.0D-9 diago_thr_init = 1e-4 startingpot = 'atomic' startingwfc = 'atomic' mixing_mode = 'plain' mixing_beta = 0.5 mixing_ndim = 8 diagonalization = 'david' / ATOMIC_SPECIES B 10.811000 B.pbe-hgh.UPF N 14.006700 N.pbe-hgh.UPF ATOMIC_POSITIONS crystal_sg B 0.33 0.67 0.25 N 0.33 0.67 0.75 K_POINTS automatic 21 21 7 0 0 0 It seems that rVV10 is not being used at all in calculations with input_dft = "scan+sla+pw+rw86+pbc+vv10". Maybe this is an invalid combination of keywords? Regards, Claudio -- * Claudio A. Perottoni Universidade de Caxias do Sul Rua Francisco Getúlio Vargas, 1130 95070-560 Caxias do Sul - RS - Brazil * <https://www.avast.com/sig-email?utm_medium=email_source=link_campaign=sig-email_content=webmail_term=icon> Virus-free. www.avast.com <https://www.avast.com/sig-email?utm_medium=email_source=link_campaign=sig-email_content=webmail_term=link> <#DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2> -- Enviado via UCSMail. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Gaussian/Lorentzian broadening
Amin, You may try tabprn95.exe (hanicka.uochb.cas.cz/~bour/programs/list.html). The program ask for an input file which is simply a list of mode number, frequency and relative intensities (three column ascii file). It should run on a linux machine using wine. Good luck! Claudio On 23-Mar-15 18:19, Amin Torabi wrote: I'v used ph.x to calculate some Raman/IR spectra, and now I'd like to dress them up using Gaussian/Lorentzian broadening? Any suggestion? -- ** Amin Torabi Ph.D. Candidate Department of Chemistry University of Western Ontario ** Enviado via UCSMail. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum -- ** Claudio A. Perottoni Universidade de Caxias do Sul IMC - Instituto de Materiais Ceramicos Rua Irmao Moretto, 75 95765-000 Bom Principio - RS - Brazil ** --- This email has been checked for viruses by Avast antivirus software. http://www.avast.com ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Why I could not run SCF calculations for Be in Quantum Espresso?
Dear Mahesh, 1) Try dos2unix < input_file > new_input_file on the Qscript file to get rid of ^M at the end of each line 2) psuedo_dir = '/uhome/p032bmd/espresso/psuedopotential/' probably should be changed to pseudo_dir = '/uhome/p032bmd/espresso/pseudopotential/' 3) outdir = /uhome/p032bmd/espresso/' probably should be changed to outdir = '/uhome/p032bmd/espresso/' 4) Be0.0 0.288675135 &! nbsp; 3.548485449 -> Be 0.0 0.288675135 3.548485449 5) 151510 ! sp;00 -> 151510 00 Hope this helps! Claudio On 26-Dec-14 00:34, BhattMahesh Datt wrote: Hi, I got the following two messages and could not run my job for Be. I am beginner for Quantum Espresso, so please help me by giving suggestion for correct input file and Qscript to run calculation. I am putting the input file and Qscript file for reference: /opt/sge/default/spool/lion14/job_scripts/102: line 2: ^M: command not found /opt/sge/default/spool/lion14/job_scripts/102: line 10: ^M: command not found /opt/sge/default/spool/lion14/job_scripts/102: line 17: ^M: command not found /opt/sge/default/spool/lion14/job_scripts/102: line 18: /etc/profile^M: No such file or directory /opt/sge/default/spool/lion14/job_scripts/102: line 19: module: command not found /opt/sge/default/spool/lion14/job_scripts/102: line 21: ^M: command not found /opt/sge/default/spool/lion14/job_scripts/102: line 22: mpirun: command not found /opt/sge/defau! lt/spool/lion14/job_scripts/102: line 23: ^M: command not found AND -catch_rsh /opt/sge/default/spool/lion14/active_jobs/102.1/pe_hostfile lion14 lion14 lion14 lion14 lion14 lion14 lion14 lion14 lion14 lion14 lion14 lion14 Input file for Be: calculation = 'scf' restart_mode = 'from_scratch' psuedo_dir = '/uhome/p032bmd/espresso/psuedopotential/' outdir = /uhome/p032bmd/espresso/' / ibrav = 2 celldm(1) = 4.247 celldm(3) = 16.0 nat = 12 ntyp = 1 ecutwfc = 22.0 / / ATOMIC_SPECIES Be 1.0 Be.pbe-rrkjus.UPF ATOMIC_POSITIONS alat Be0.0-0.288675135 4.359667099 Be0.0 0.288675135 &! nbsp; 3.548485449 Be0.0-0.288675135 2.754655986 Be0.0 0.2886755135 1.965554700 Be0.0 0.288675135 1.965554700 Be0.0-0.288675135 1.178901500 Be0.0 0.288675135 0.392919700 Be0.0 -0.288675135-0.392919700 Be0.0 0.2886755135 -1.178901500 Be0.0 -0.288675135-1.965554700 Be0.0 0.288675135-2.754655986 Be0.0 -0.288675135 3.548485449 Be0.0 0.288675135 -4.359667099 K-POINTS automatic 151510 ! sp;00 Qscript file: #/bin/bash #$ -pe normal 12 #$ -q normal.q # Job title and working shell #$ -N qe_test #$ -l h_rt=168:00:00 #$ -S /bin/bash #$ -cwd # needs in # $NSLOTS # the number of tasks to be used # $TMPDIR/machines # a valid machiche file to be passed to mpirun # enables $TMPDIR/rsh to catch rsh calls if available . /etc/profile module load compat-openmpi-x86_64 PW=/uhome/p032bmd/espresso/5.0.2/bin/pw.x mpirun -machinefile $TMPDIR/machines -np $NSL! OTS $PW < Be_pw.in > Output Regards Mahesh Bhatt UNIST, Korea Enviado via UCSMail. -- ** Dr. Cláudio A. Perottoni Universidade de Caxias do Sul IMC - Instituto de Materiais Cerâmicos Rua Irmão Moretto, 75 - CEP 95765-000 Bom Princípio - RS - Brasil ** -- Enviado via UCSMail. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] pbe0 problem
Dear Ali, I have faced the same problem. The solution I've found was to set ecutrho = 4*ecutwfc. Hope this helps! Claudio -- ** Cl?udio A. Perottoni Universidade de Caxias do Sul Centro de Ci?ncias Exatas e Tecnologia Rua Francisco Get?lio Vargas, 1130 95070-560 Caxias do Sul - RS - Brazil Phone: +55 54 3218 2100 ext. 2607 http://www.ucs.br/ccet/defq/caperott/ * On 12/22/2009 12:50 PM, ali kazempour wrote: > > Ali Kazempour > > > > > Fritz-Haber-Institut fax : ++49-30-8413 4701 > der Max-Planck-Gesellschaft > Faradayweg 4-6 e-mail: kazempou at fhi-berlin.mpg.de > D-14 195 Berlin-Dahlem / German > > > - Forwarded Message > *From:* ali kazempour > *To:* pw > *Sent:* Tue, December 22, 2009 12:13:30 PM > *Subject:* pbe0 problem > > > Dear all > for noncubic cell ,in EXX calculation How we can choose the nq points? > For TiO2 I used this input file but the code stop in midway without > any message? and it didn't print total energy? > > calculation='scf' > restart_mode='from_scratch', > pseudo_dir = './', > prefix='tio2' > outdir='/p5/batch/kazempou/' > / > > ibrav = 6, > celldm(1) = 8.79, > celldm(3) = 0.639, > nat = 6, > ntyp = 2, > ecutwfc = 25 , > ecutrho = 400 , input_dft='pbe0', nqx1 = 2, nqx2 = 2, nqx3 = 4, > / > > diagonalization='david', > conv_thr = 1.0d-4 > mixing_beta = 0.5, > / > ATOMIC_SPECIES > Ti 47.86700 ti.optgga2.fhi.UPF > O 15.99940 o.optgga1.fhi.UPF > ATOMIC_POSITIONS crystal > Ti 0.0 0.0 0.0 > Ti 0.5 0.5 0.5 > O 0.305131381 0.305131381 0.0 > O -0.305131381 -0.305131381 0.0 > O 0.805131381 0.194868619 0.5 > O 0.194868619 0.805131381 0.5 > K_POINTS automatic > 2 2 4 1 1 1 > -- > output file > > > > > > > total cpu time spent up to now is 1.60 secs > > total energy = -355.97704102 Ry > Harris-Foulkes estimate = -355.97835356 Ry > estimated scf accuracy < 0.00523443 Ry > > iteration # 5 ecut= 25.00 Ry beta=0.50 > Davidson diagonalization with overlap > ethr = 1.09E-05, avg # of iterations = 4.0 > > total cpu time spent up to now is 1.84 secs > > total energy = -355.97795182 Ry > Harris-Foulkes estimate = -355.97903987 Ry > estimated scf accuracy < 0.00242696 Ry > > iteration # 6 ecut= 25.00 Ry beta=0.50 > Davidson diagonalization with overlap > ethr = 5.06E-06, avg # of iterations = 3.0 > > total cpu time spent up to now is 2.02 secs > > End of self-consistent calculation > > k = 0.2500 0.2500 0.1956 ( 920 PWs) bands (ev): > > -50.3131 -50.2750 -26.6056 -26.5256 -26.5170 -26.5064 -26.4805 -26.4632 > -9.2828 -8.6924 -8.2771 -8.1594 4.0836 4.7890 5.3145 5.8431 > 6.1571 6.8145 7.1870 7.4771 7.7110 8.6006 8.7972 9.2575 > > k = 0.2500 0.2500 0.5869 ( 908 PWs) bands (ev): > > -50.2617 -50.2509 -26.7111 -26.6144 -26.5061 -26.4959 -26.4896 -26.4409 > -8.7021 -8.4646 -8.4175 -8.2262 4.7053 5.0674 5.0763 5.4017 > 6.0629 6.5874 7.1698 7.2399 7.5577 8.4242 8.4760 9.0196 > 0.892062058076385500 0.892062058076385500 > EXX divergence ( 2)= -108.3050 0.4000 > exx_div : 0.01s CPU > ! EXXALFA SET TO 0.25 > > > > > > thanks a lot > > > > > Ali Kazempour > > > Fritz-Haber-Institut fax : ++49-30-8413 4701 > der Max-Planck-Gesellschaft > Faradayweg 4-6 e-mail: kazempou at fhi-berlin.mpg.de > D-14 195 Berlin-Dahlem / German > > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Essa mensagem foi enviada pelo UCS Mail
