[Pw_forum] q not allowed when running q2r.x
On Jul 15, 2012, at 22:27 , Alejandro R?bola wrote: > Does anybody know what the problem could be? in order to know, one needs the data to reproduce the problem, provided it can be done on a small machine in a reasonably short amount of time P. --- Paolo Giannozzi, Dept of Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] Change Fermi energy in e-ph calculation
Dear all, is there a possibility to adapt the Fermi energy (obtained by scf) to a different value for the calculation of the Eliashberg function without hardcoding "efermig" in elph.f90? The information on Ef is stored in the binary file "fildvscf", therefore cannot be easily manipulated. The reason for my inquiry is, that I want to enable to calculate the Eliashberg function for a "doped" semiconductor in a sense of rigid band shift. As Ef lies in or at the band gap for an undoped semiconductor, the calculation of the Eliashberg function would make no sense there. thanks a lot in advance, Nicki - Nicki Frank Hinsche, Dipl. Phys. Institute of physics - Theoretical physics, Martin-Luther-University Halle-Wittenberg, Von-Seckendorff-Platz 1, Room 0.20 D-06120 Halle/Saale, Germany Tel.: ++49 345 5525434 - Fellow of the International Max Planck Re- search School-MPI for Microstructure Physics - -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120716/64c12a86/attachment.htm
[Pw_forum] Problem with visualizing wave function with appropriate sign (using "lsign") in a spin-orbit calculation
Dear sir, I am doing a *spin-orbit calculation* and I want to visualize the wavefunction for a particular band with appropriate sign in it. I used the 'lisgn' variable with kpoint=1 (as in the scf.out file Gamma point is the first point in the kpoint list) in the input file of pp.x, . After running the pp.x, the program stops with an error "*from local_dos : error # 1 not available*". I searched the forum and got something on the same issue but it did not help me. Can somebody please help me how to include the sign of the wavefunction? Here is my pp.in file prefix = 'abc' outdir = 'tmp' filplot = 'gamma-density.dat' plot_num= 7 kpoint=1 kband=32 lsign=.true. / nfile = 1 weight(1) = 1.0 iflag = 3 output_format = 3 fileout = 'gamma-density1.xsf' nx=50,ny=50,nz=50 Thanks in advance. = Koushik Graduate student JNCASR Bangalore, India -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120716/2a8cd08c/attachment.htm
[Pw_forum] help
That means the parameter or format for the card K_POINTS {automatic} is wrong
in your Si.band.in.
Please provide your input file, no person can point out the exact error due to
the lack of information.
--
GAO Zhe
CMC Lab, Materials Science & Engineering Department,
Seoul National University, South Korea
At 2012-07-16 21:29:38,"Nyaruanda Calvince" wrote:
am a new user .
am running mpirun -np 2 pw.x < Si.band.in > Si.band.out calculation. The
following is my output:
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);
URL http://www.quantum-espresso.org;,
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
Parallel version (MPI), running on 2 processors
R & G space division: proc/pool =2
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
Waiting for input...
Reading input from stdin
%%
from card_kpoints : error # 1
error while reading automatic k points
%%
stopping ...
Additionally, from my command line the following error messages appear after
the above run command.
may you help me please.
Regards
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[Pw_forum] Problem with visualizing wave function with appropriate sign (using "lsign") in a spin-orbit calculation
This is a tricky question. At the moment in QE spinor wavefunctions that are needed for spin-orbit are complex even at gamma. Therefore you cannot extract the sign. That's the reason why this option is not available and why there is not the gamma-only version of PW with spinors. Maybe somebody else has better ideas than me on how this point. HTH, Andrea On Mon, 2012-07-16 at 22:00 +0530, Koushik Pal wrote: > Dear sir, > I am doing a spin-orbit calculation and I want to visualize the > wavefunction for a particular band with appropriate sign in it. I used > the 'lisgn' variable with kpoint=1 (as in the scf.out file Gamma point > is the first point in the kpoint list) in the input file of pp.x, . > After running the pp.x, the program stops with an error "from > local_dos : error # 1 not available". I searched the forum > and got something on the same issue but it did not help me. Can > somebody please help me how to include the sign of the wavefunction? > Here is my pp.in file > > > prefix = 'abc' > outdir = 'tmp' > filplot = 'gamma-density.dat' > plot_num= 7 > kpoint=1 > kband=32 > lsign=.true. > / > > nfile = 1 > weight(1) = 1.0 > iflag = 3 > output_format = 3 > fileout = 'gamma-density1.xsf' > nx=50,ny=50,nz=50 > > Thanks in advance. > = > Koushik > Graduate student > JNCASR > Bangalore, India > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- Andrea Dal CorsoTel. 0039-040-3787428 SISSA, Via Bonomea 265 Fax. 0039-040-3787249 I-34136 Trieste (Italy) e-mail: dalcorso at sissa.it
[Pw_forum] help
am a new user . am running mpirun -np 2 pw.x < Si.band.in > Si.band.out calculation. The following is my output: 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); URL http://www.quantum-espresso.org;, in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 2 processors R & G space division: proc/pool =2 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 Waiting for input... Reading input from stdin %% from card_kpoints : error # 1 error while reading automatic k points %% stopping ... Additionally, from my command line the following error messages appear after the above run command. may you help me please. Regards -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120716/aee90558/attachment.htm
[Pw_forum] help
On Jul 16, 2012, at 3:29 PM, Nyaruanda Calvince wrote: > am a new user . > am running mpirun -np 2 pw.x < Si.band.in > Si.band.out calculation. The > following is my output: > > 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); > URL http://www.quantum-espresso.org;, > in publications or presentations arising from this work. More details at > http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO > > Parallel version (MPI), running on 2 processors > R & G space division: proc/pool =2 > > 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 > Waiting for input... > Reading input from stdin > > > %% > from card_kpoints : error # 1 > error while reading automatic k points > > %% > > stopping ... > > Additionally, from my command line the following error messages appear after > the above run command. > may you help me please. > Regards > ___ You have incorrectly specified the k-point grid in the card K_POINTS, but it is difficult to say why, if you don't provide the input as well. Giovanni -- PLEASE NOTICE THE NEW E-MAIL ADDRESS: giovanni.cantele at spin.cnr.it Giovanni Cantele, PhD CNR-SPIN c/o Dipartimento di Scienze Fisiche Universita' di Napoli "Federico II" Complesso Universitario M. S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy Phone: +39 081 676910 Skype contact: giocan74 ResearcherID: http://www.researcherid.com/rid/A-1951-2009 Web page: http://people.na.infn.it/~cantele http://www.nanomat.unina.it ------ next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120716/23605c23/attachment.htm
[Pw_forum] q not allowed when running q2r.x
Sorry, I assumed you are trying to calculate elph. -Original Messages- From: "Peng Tao" <ptao...@imr.ac.cn> Sent Time: Monday, July 16, 2012 To: "PWSCF Forum" Cc: Subject: Re: [Pw_forum] q not allowed when running q2r.x Where is the "elph=.true." ? No elph means no q in la2F run. > -Original Messages- > From: "\"Alejandro R?bola\"" > Sent Time: Monday, July 16, 2012 > To: pw_forum at pwscf.org > Cc: > Subject: [Pw_forum] q not allowed when running q2r.x > > Dear all, > > I'm trying to calculate the phonon dispersion for STO. I ran successfully > the ph.x code for a grid of q points. Then I'm trying to get the force > constants in real space by using the q2r.x code, but I keep getting the > following error: > > from init : error # 1 > q not allowed > > First I thought it was due to some problem with the recovery mode, my > calculation had been interrupted and then resumed, but then I ran a full > calculation, and I got the same error when running q2r.x. I'm using the > 4.3.2 version. > The phonon input card I'm using is: > > phonons of STO > > tr2_ph=1.0d-14, > ldisp=.true., > nq1=4, nq2=4, nq3=4 > amass(1)=87.62, > amass(2)=47.867, > amass(3)=15.9994, > epsil=.true. > prefix='sto', > fildyn='sto.dyn', > / > > This runs successfully. > The input for the q2r.x code is simply: > > >fildyn='sto.dyn', zasr='simple', flfrc='sto.fc' > / > > and then I get the "q not allowed" message. > > Does anybody know what the problem could be? > > Thank you in advance, > > Alejandro > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- --- PH.D. candidate Peng Tao Magnetism and Magnetic Materials Division National Laboratory for Material Science Institute of Metal Research, Chinese Academy of Sciences Phone +86-024-83978751 --- -- --- PH.D. candidate Peng Tao Magnetism and Magnetic Materials Division National Laboratory for Material Science Institute of Metal Research, Chinese Academy of Sciences Phone +86-024-83978751 --- -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120716/2cd781c0/attachment-0001.htm
[Pw_forum] q not allowed when running q2r.x
Where is the "elph=.true." ? No elph means no q in la2F run. > -Original Messages- > From: "\"Alejandro R?bola\"" > Sent Time: Monday, July 16, 2012 > To: pw_forum at pwscf.org > Cc: > Subject: [Pw_forum] q not allowed when running q2r.x > > Dear all, > > I'm trying to calculate the phonon dispersion for STO. I ran successfully > the ph.x code for a grid of q points. Then I'm trying to get the force > constants in real space by using the q2r.x code, but I keep getting the > following error: > > from init : error # 1 > q not allowed > > First I thought it was due to some problem with the recovery mode, my > calculation had been interrupted and then resumed, but then I ran a full > calculation, and I got the same error when running q2r.x. I'm using the > 4.3.2 version. > The phonon input card I'm using is: > > phonons of STO > > tr2_ph=1.0d-14, > ldisp=.true., > nq1=4, nq2=4, nq3=4 > amass(1)=87.62, > amass(2)=47.867, > amass(3)=15.9994, > epsil=.true. > prefix='sto', > fildyn='sto.dyn', > / > > This runs successfully. > The input for the q2r.x code is simply: > > >fildyn='sto.dyn', zasr='simple', flfrc='sto.fc' > / > > and then I get the "q not allowed" message. > > Does anybody know what the problem could be? > > Thank you in advance, > > Alejandro > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- --- PH.D. candidate Peng Tao Magnetism and Magnetic Materials Division National Laboratory for Material Science Institute of Metal Research, Chinese Academy of Sciences Phone +86-024-83978751 --- -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120716/2ceee1e9/attachment.htm
[Pw_forum] ecutwfc
Dear Users, In QE, the usual first step is testing PP and ecutwfc I did it the same for bulk structure of a compound and followed further calculations ?May i consider the same value of ecutoff for mono or bilayers of the same compound as i am considering the same pseudo potential This testing is required for pp or for structure Sohail KKU Saudi -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120716/23d8c881/attachment.htm
[Pw_forum] GIPAW for metallic system
Thanks Davide. Let me try out your suggestion. With regards, Prasenjit On 13 July 2012 13:01, Davide Ceresoli wrote: > Dear Prasenjit, > not easy. Are you using only one k-point? could > you try to restart PW with occupations='fixed' or > occupations='from_input'? > > Davide > > > > On 07/12/2012 02:52 PM, Prasenjit Ghosh wrote: > > Dear Davide, > > > > Thanks a lot. > > > > Do you have any suggestion then on how to do nmr calculations for > magnetic systems? > > Actually I want to calculate the C nmr of Pd cluster on graphene oxide. > However, > > the Pd cluster is magnetic. > > > > With regards, > > > > Prasenjit > > > > On 12 July 2012 12:49, Davide Ceresoli > <mailto:davide.ceresoli at istm.cnr.it>> wrote: > > > > Dear Prasenjit, > > it's not implemented yet. > > > > Davide > > > > > > On 07/12/2012 04:01 AM, Prasenjit Ghosh wrote: > > > Dear all, > > > > > > Has GIPAW been included for calculations using smearing? Some > early > > posts says > > > that it has not been done. > > > > > > I want to calculate the nmr spectra of a system which is magnetic > and for > > that I > > > need to use smearing. > > > > > > So I was wondering whether in the latest version of QE, GIPAW with > > occupations > > > smearing has been implemented or not. > > > > > > With regards, > > > > > > Prasenjit > > > > > > -- > > > PRASENJIT GHOSH, > > > IISER Pune, > > > First floor, Central Tower, Sai Trinity Building > > > Garware Circle, Sutarwadi, Pashan > > > Pune, Maharashtra 411021, India > > > > > > Phone: +91 (20) 2590 8203 > > > Fax: +91 (20) 2589 9790 > > > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org> > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > > > > > -- > > PRASENJIT GHOSH, > > IISER Pune, > > First floor, Central Tower, Sai Trinity Building > > Garware Circle, Sutarwadi, Pashan > > Pune, Maharashtra 411021, India > > > > Phone: +91 (20) 2590 8203 > > Fax: +91 (20) 2589 9790 > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- PRASENJIT GHOSH, IISER Pune, First floor, Central Tower, Sai Trinity Building Garware Circle, Sutarwadi, Pashan Pune, Maharashtra 411021, India Phone: +91 (20) 2590 8203 Fax: +91 (20) 2589 9790 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120716/a1c6f2ea/attachment.htm
[Pw_forum] q not allowed in example07
- > al.elph.in > --- > Electron-phonon coefficients for Al > > tr2_ph=1.0d-10, > prefix='al', > fildvscf='aldv', > amass(1)=26.98, > outdir='/home/taopeng/Documents/pwscf/examples/example07/trat/', > fildyn='al.dyn', > elph=.true., > trans=.true., > ldisp=.true. > nq1=4, nq2=4, nq3=4 > / > > q2r.in > > > zasr='simple', fildyn='al.dyn', flfrc='Al444.fc', la2F=.true. > / > > -- > Please help me! Thanks in advance. > > Warmest regards, > Peng Tao > > > > > > > > > > > --- > > -Original Messages- > > From: "Paolo Giannozzi" > > Sent Time: Wednesday, July 11, 2012 > > To: "PWSCF Forum" > > Cc: > > Subject: Re: [Pw_forum] q not allowed in example07 > > > > > > On Jul 11, 2012, at 8:33 , Peng Tao wrote: > > > > > I use the identical parameters as the example and do not change > > > anything > > > except the out_dir and pp_dir. > > > > not true: this > > > > > wf_collect=.true. > > > > is not in the example. And you haven't explained > > - which version of the code you are talking about > > - if you are running in serial or in parallel, and how in the latter > > case > > - whether the unmodified example works > > > > P. > > --- > > Paolo Giannozzi, Dept of Chemistry, > > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > > Phone +39-0432-558216, fax +39-0432-558222 > > > > > > > > > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > -- > --- > PH.D. candidate Peng Tao > Magnetism and Magnetic Materials Division > National Laboratory for Material Science > Institute of Metal Research, Chinese Academy of Sciences > Phone +86-024-83978751 > --- > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- --- PH.D. candidate Peng Tao Magnetism and Magnetic Materials Division National Laboratory for Material Science Institute of Metal Research, Chinese Academy of Sciences Phone +86-024-83978751 --- -- --- PH.D. candidate Peng Tao Magnetism and Magnetic Materials Division National Laboratory for Material Science Institute of Metal Research, Chinese Academy of Sciences Phone +86-024-83978751 --- -- --- PH.D. candidate Peng Tao Magnetism and Magnetic Materials Division National Laboratory for Material Science Institute of Metal Research, Chinese Academy of Sciences Phone +86-024-83978751 --- -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120716/cc920f6f/attachment-0001.htm
[Pw_forum] q not allowed when running q2r.x
We meet the same problem. Could anyone give some advice? > -Original Messages- > From: "\"Alejandro R?bola\"" > Sent Time: Monday, July 16, 2012 > To: pw_forum at pwscf.org > Cc: > Subject: [Pw_forum] q not allowed when running q2r.x > > Dear all, > > I'm trying to calculate the phonon dispersion for STO. I ran successfully > the ph.x code for a grid of q points. Then I'm trying to get the force > constants in real space by using the q2r.x code, but I keep getting the > following error: > > from init : error # 1 > q not allowed > > First I thought it was due to some problem with the recovery mode, my > calculation had been interrupted and then resumed, but then I ran a full > calculation, and I got the same error when running q2r.x. I'm using the > 4.3.2 version. > The phonon input card I'm using is: > > phonons of STO > > tr2_ph=1.0d-14, > ldisp=.true., > nq1=4, nq2=4, nq3=4 > amass(1)=87.62, > amass(2)=47.867, > amass(3)=15.9994, > epsil=.true. > prefix='sto', > fildyn='sto.dyn', > / > > This runs successfully. > The input for the q2r.x code is simply: > > >fildyn='sto.dyn', zasr='simple', flfrc='sto.fc' > / > > and then I get the "q not allowed" message. > > Does anybody know what the problem could be? > > Thank you in advance, > > Alejandro > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- --- PH.D. candidate Peng Tao Magnetism and Magnetic Materials Division National Laboratory for Material Science Institute of Metal Research, Chinese Academy of Sciences Phone +86-024-83978751 --- -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120716/70d16309/attachment.htm
