[Pw_forum] GIPAW: error in output
On 01/-10/-28163 08:59 PM, Carlo Nervi wrote: > The gipaw calculations proceed, apparently ends normally, > but the output contains several NotaNumber (NaN). Anuone > have an idea qhat's wrong or could please give some hints > how to solve the problem? > Thank you, >Carlo Problem found! Change line 356 of qe-gipaw/src/nmr_routines.f90 from: call greenfunction(ik,aux1, aux2 , 0.d0) to: call greenfunction(ik,aux1, aux2 , (/0.d0,0.d0,0.d0/)) I've found that the Intel compiler is anyway filling the q array with zeros, but other compilers don't. As a result q(2) and q(3) contained random values from the RAM. I've tested with gfortran and I hope that now it will work with every compiler. Best, Davide
[Pw_forum] problem in scf run
Dear All, When i tried to run my scf cal, i got following message At line 155 of file read_cards.f90 Fortran runtime error: End of file At line 155 of file read_cards.f90 Fortran runtime error: End of file At line 155 of file read_cards.f90 Fortran runtime error: End of file At line 155 of file read_cards.f90 Fortran runtime error: End of file -- mpirun has exited due to process rank 1 with PID 1914 on node shiva exiting without calling "finalize". This may have caused other processes in the application to be terminated by signals sent by mpirun (as reported here). Whereas for VERY SIMILAR file do not give any error. Where can be problem. Thank you so much. Kind Regards Pankaj Research Assistant AU India -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2003/10cc2953/attachment.htm
[Pw_forum] problem in scf run
ciao stefano, On Thu, Nov 3, 2011 at 11:49 AM, Stefano Baroni wrote: > Welcome back, Axel. > glad to be back. i have acquired a couple of "customers" on Temple's HPC facility that use quantum espresso, so it'll be helpful for me to have a hand on the Q-E pulse again. ;-) > I am very glad to read from you back (and very sorry that you did not make > it to Trieste). > i can assure you it is not because of trieste or the people there. in this particular case, it was an extremely difficult decision between two equally appealing opportunities, where no side deserved to be turned down. i guess, sometimes your life can be made difficult by giving you what you want, but too much of it. cheers, axel. Stefano > > On Nov 3, 2011, at 3:19 PM, Axel Kohlmeyer wrote: > > > > On Thu, Nov 3, 2011 at 8:50 AM, Pankaj Pankaj gmail.com>wrote: > >> Dear All, >> >> When i tried to run my scf cal, i got following message >> >> At line 155 of file read_cards.f90 >> Fortran runtime error: End of file >> At line 155 of file read_cards.f90 >> Fortran runtime error: End of file >> At line 155 of file read_cards.f90 >> Fortran runtime error: End of file >> At line 155 of file read_cards.f90 >> Fortran runtime error: End of file >> -- >> mpirun has exited due to process rank 1 with PID 1914 on >> node shiva exiting without calling "finalize". This may >> have caused other processes in the application to be >> terminated by signals sent by mpirun (as reported here). >> >> Whereas for VERY SIMILAR file do not give any error. Where can be problem. >> > > your input is missing an essential part. > and "end of file" error means, that the > code is trying to read something, but > it is not there. > > axel. > > >> >> Thank you so much. >> >> Kind Regards >> Pankaj >> Research Assistant >> AU India >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> >> > > > -- > Dr. Axel Kohlmeyer > akohlmey at gmail.com http://goo.gl/1wk0 > > College of Science and Technology > Temple University, Philadelphia PA, USA. > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > --- > Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste > http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / > stefanobaroni (skype) > > La morale est une logique de l'action comme la logique est une morale de > la pens?e - Jean Piaget > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Dr. Axel Kohlmeyer akohlmey at gmail.com http://goo.gl/1wk0 College of Science and Technology Temple University, Philadelphia PA, USA. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2003/0aedca3a/attachment-0001.htm
[Pw_forum] problem in scf run
Welcome back, Axel. I am very glad to read from you back (and very sorry that you did not make it to Trieste). Stefano On Nov 3, 2011, at 3:19 PM, Axel Kohlmeyer wrote: > > > On Thu, Nov 3, 2011 at 8:50 AM, Pankaj Pankaj > wrote: > Dear All, > > When i tried to run my scf cal, i got following message > > At line 155 of file read_cards.f90 > Fortran runtime error: End of file > At line 155 of file read_cards.f90 > Fortran runtime error: End of file > At line 155 of file read_cards.f90 > Fortran runtime error: End of file > At line 155 of file read_cards.f90 > Fortran runtime error: End of file > -- > mpirun has exited due to process rank 1 with PID 1914 on > node shiva exiting without calling "finalize". This may > have caused other processes in the application to be > terminated by signals sent by mpirun (as reported here). > > Whereas for VERY SIMILAR file do not give any error. Where can be problem. > > your input is missing an essential part. > and "end of file" error means, that the > code is trying to read something, but > it is not there. > > axel. > > > Thank you so much. > > Kind Regards > Pankaj > Research Assistant > AU India > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > -- > Dr. Axel Kohlmeyer > akohlmey at gmail.com http://goo.gl/1wk0 > > College of Science and Technology > Temple University, Philadelphia PA, USA. > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2003/83ec0965/attachment.htm
[Pw_forum] mean square displacement amplitude for an atom
Hello QE users Does anyone know how to calculate mean square displacement amplitude for an atom in unit cell using pwscf? Best regards,Payam Norouzzadeh -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2003/731b9a71/attachment.htm
[Pw_forum] Phonon eigenvector calculation
Dear all I am working on a project related to thermal conductivity calculation by solving Boltzmann transport equation.For this i need to calculate phonon eigenvectors corresponding to anharmonic force constant .Can some body help me in this matter. * Regards Tribhuwan Pandey * -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2003/020d8456/attachment.htm
[Pw_forum] V_loc |psi> in h_psi
Youn-Peng: V_local is diagonal in the coordinate representation, that's why it is conveniently calculated in real space (in pw.x, as well as in any sensible modern plane-wave electronic-structure code). SB On Nov 2, 2011, at 11:49 PM, Yun-Peng Wang wrote: > Hi, > > I am looking at the pwscf code. When computing H|psi>, the kinetic part > and nonlocal part are performed in k-space, however the local part > V_local|psi> is performed in real space. I think calculation of local > part V_local|psi> in k-space is more convenient if V_local can be > transformed into k-space. What is the problem forbidding k-space > calculation of V_local|psi> ? > > best wishes, > Yun-Peng > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2003/6d269287/attachment-0001.htm
[Pw_forum] V_loc |psi> in h_psi
On Wed, 02 Nov 2011 23:49:33 +0100, Yun-Peng Wang wrote: > I think calculation of local > part V_local|psi> in k-space is more convenient if V_local can be > transformed into k-space. Why do you think it would be more convenient? best regards -- Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
[Pw_forum] problem in scf run
On Thu, Nov 3, 2011 at 8:50 AM, Pankaj Pankaj wrote: > Dear All, > > When i tried to run my scf cal, i got following message > > At line 155 of file read_cards.f90 > Fortran runtime error: End of file > At line 155 of file read_cards.f90 > Fortran runtime error: End of file > At line 155 of file read_cards.f90 > Fortran runtime error: End of file > At line 155 of file read_cards.f90 > Fortran runtime error: End of file > -- > mpirun has exited due to process rank 1 with PID 1914 on > node shiva exiting without calling "finalize". This may > have caused other processes in the application to be > terminated by signals sent by mpirun (as reported here). > > Whereas for VERY SIMILAR file do not give any error. Where can be problem. > your input is missing an essential part. and "end of file" error means, that the code is trying to read something, but it is not there. axel. > > Thank you so much. > > Kind Regards > Pankaj > Research Assistant > AU India > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Dr. Axel Kohlmeyer akohlmey at gmail.com http://goo.gl/1wk0 College of Science and Technology Temple University, Philadelphia PA, USA. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2003/340b9590/attachment.htm
[Pw_forum] fortran compiler
On Thu, Nov 3, 2011 at 6:03 AM, F Anis wrote: > Hi > I am need to fortran compiler for suse 11 linux to Conversion > pseudopotential file with fhi or hgh format to upf format for using in > quantum espresso package.because: > I am performing the following steps: > 1.open terminal > 2.run executable file such as fhi2upf.x > 3.input file: > 4.type name of input file such as 80.Hg.LDA.fhi > 5.error: > read-fhi: assuming abinit format > at line 100 of file fhi2upf.f90(unit=1, file='80.Hg.LDA.fhi') > Fortran runtime error:Bad real number in item 1 of list input > > The error reason is: fortran compiler for my suse 11 linux is destroyed. > no, it is not. the reason is that you have a bad input, as the executable is telling you. PEBCAC. axel. > thanks > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Dr. Axel Kohlmeyer akohlmey at gmail.com http://goo.gl/1wk0 College of Science and Technology Temple University, Philadelphia PA, USA. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2003/9e5cff5d/attachment.htm
[Pw_forum] k-path for phonon
In my opinion, having chosen the k-path by xcrysden, you can modify the k-path file in QE/PlotPhon/Include, then the full k-path can be generated by QE/PlotPhon/bin/k_for_bands.x -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-11-03 18:58:16,"?ric Germaneau" wrote: Dear all, I got confused about how to generate k-path for matdyn.in file. I just realized that xcrysgen does not have option to write k-vectors in 2pi/a unit Would you please tell me hoe you proceed? Thank you, ?ric. -- Be the change you wish to see in the world ? Mahatma Gandhi ? Dr. ?ric Germaneau Graduate University of Chinese Academy of Sciences College of Physical Sciences Yuquan Road 19A Beijing 100049 China Please, if possible, don't send me MS Word or PowerPoint attachments Why? See:http://www.gnu.org/philosophy/no-word-attachments.html -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2003/3af90932/attachment.htm
[Pw_forum] k-path for phonon
Dear all, I got confused about how to generate k-path for matdyn.in file. I just realized that xcrysgen does not have option to write k-vectors in 2pi/a unit Would you please tell me hoe you proceed? Thank you, ?ric. -- /Be the change you wish to see in the world / --- Mahatma Gandhi --- Dr. ?ric Germaneau <http://www.linkedin.com/pub/%C3%A9ric-germaneau/30/931/986> Graduate University of Chinese Academy of Sciences College of Physical Sciences Yuquan Road 19A Beijing 100049 China /Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html / -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2003/a351ebd9/attachment.htm
[Pw_forum] V_loc |psi> in h_psi
Hi, I am looking at the pwscf code. When computing H|psi>, the kinetic part and nonlocal part are performed in k-space, however the local part V_local|psi> is performed in real space. I think calculation of local part V_local|psi> in k-space is more convenient if V_local can be transformed into k-space. What is the problem forbidding k-space calculation of V_local|psi> ? best wishes, Yun-Peng
[Pw_forum] fortran compiler
Hi? I am need to fortran compiler for suse 11 linux to Conversion pseudopotential file with fhi or hgh format to upf format for using in quantum espresso package.because: I am performing the following steps: 1.open terminal 2.run executable file such as fhi2upf.x 3.input file: 4.type name of input file such as 80.Hg.LDA.fhi 5.error: read-fhi: assuming abinit format at line 100 of file fhi2upf.f90(unit=1, file='80.Hg.LDA.fhi') Fortran runtime error:Bad real number in item 1 of list input The error reason is: fortran compiler for my suse 11 linux is destroyed. thanks -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2003/64225333/attachment.htm
