[Pw_forum] problem with average.x (average potential) calculation
Dear All QE Users, I did an average.x calculation for my bulk SiC structure. I know the process includes: scf calculation, pp.x to obtain 3D potential, then average.x to obtain macroscopic 1D potential. For an input file of average.x calculation, and I defined the nfile=1, since I have only one data file from pp.x calculation. I got an error say: "nfile value is wrong". Would you please give me some suggestion on what might be the issue? Thank you very much, Tram Bui M.S. Materials Science & Engineering trambui at u.boisestate.edu -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120409/7ca1bba3/attachment.htm
[Pw_forum] Error in running the pwcond.x
ics > The LNM IIT Jaipur > Mob. No. +91 9736694726 > > > -- Pankaj Kumar DST Project Fellow(Ph.D.) Department of Physics The LNM IIT Jaipur Mob. No. +91 9736694726 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120409/4d3cdba6/attachment.htm
[Pw_forum] Ba pseudopotential for spin-orbit calculations
Hi, Is there any Ba pseudopotential available that can be used for spin-orbit calculations (generated with fully relativistic hamiltonian). Thanks, -- Eduardo Menendez Proupin Departamento de Qu?mica Fisica Aplicada Facultad de Ciencias Universidad Aut?noma de Madrid 28049 Madrid, Spain Phone: +34 91 497 6706 On leave from: Departamento de Fisica, Facultad de Ciencias, Universidad de Chile URL: http://fisica.ciencias.uchile.cl/~emenendez "*Padece, espera y trabaja para gentes que nunca conocer? y que a su vez padecer?n, esperar?n y trabajar?n para otros, que tampoco ser?n felices, pues el hombre ans?a siempre una felicidad situada m?s all? de la porci?n que le es otorgada. Pero la grandeza del hombre est? precisamente en querer mejorar lo que es. En imponerse Tareas. En el Reino de los Cielos no hay grandeza que conquistar, puesto que all? todo es jerarqu?a establecida, inc?gnita despejada, existir sin t?rmino, imposibilidad de sacrificio, reposo y deleite. Por ello, agobiado de penas y de Tareas, hermoso dentro de su miseria, capaz de amar en medio de las plagas, el hombre puede hallar su grandeza, su m?xima medida en el Reino de este Mundo*". Alejo Carpentier, El reino de este mundo, (1949). "...man never knows for who he suffers and waits. He suffers and waits and works for peoples he will never meet, and who at the same time will suffer and wait and work for others who will also not be happy, as man always desires a happiness that is beyond the lot that he is given. But the greatness of man is precisely in wanting to improve what he is. In assigning himself Tasks. In the Kingdom of Heaven there is no greatness to conquer, for everything there is an established hierarchy, the unknown is unobscured, existence is without end, sacrifice, rest, and delight are impossibilities. Therefore, overwhelmed with hardships and Tasks, beautiful within his misery, capable of loving in the middle of calamity, man can only find his greatness, his full self-realization, in the Kingdom of this World." - Alejo Carpentier -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120409/ab1a48ed/attachment.htm
[Pw_forum] Error in running the pwcond.x
Hi, I am running the transport calculation of carbon chains. I am gettig the following error with espresso-4.3.2: # FROM IOTK LIBRARY, VERSION 1.2.0 # UNRECOVERABLE ERROR (ierr=1) # ERROR IN: iotk_scan_dat_aux (iotk_dat+REAL2_0.f90:1403) # CVS Revision: 1.27 # ERROR IN: iotk_scan_dat (iotk_dat+REAL2_0.f90:1582) # CVS Revision: 1.27 # Error reading data name=z.1 rkind=8 rlen=-1 -- 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. -- -- mpiexec has exited due to process rank 0 with PID 23750 on node c2411.tusker.hcc.unl.edu exiting improperly. There are two reasons this could occur: 1. this process did not call "init" before exiting, but others in the job did. This can cause a job to hang indefinitely while it waits for all processes to call "init". By rule, if one process calls "init", then ALL processes must call "init" prior to termination. 2. this process called "init", but exited without calling "finalize". By rule, all processes that call "init" MUST call "finalize" prior to exiting or it will be considered an "abnormal termination" This may have caused other processes in the application to be terminated by signals sent by mpiexec (as reported here). But I the program runs perfectly fine with espresso-4.2. Please help me to resolve the problem. Thanks in advance. Pankaj. -- Pankaj Kumar DST Project Fellow(Ph.D.) Department of Physics The LNM IIT Jaipur Mob. No. +91 9736694726 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120409/6dec1e7a/attachment-0001.htm
[Pw_forum] help on convergence
Dear Ibrahim at least, you need to: 1, increasing your ecutwfc little bit, 25Ry is normally not good enough; 2, adding ecutrho, which should be equal to 8~12 times of ecutwfc, due to you were using ultrasoft pp 3, the most important one, you'd better add crystal after ATOMIC_POSITIONS, I remember the default one may be alat. -- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National University, South Korea At 2012-04-08 21:08:47,"bamidele ibrahim" wrote: Dear all, I am working on TiO2 and running scf for this compound, i have not been able to get a convergence. I will be delighted if i can get help on this from any expert. I have with this mail the input file for the scf. Adetunji Bamidele Ibrahim(PhD Student) Department of physics,University of Agriculture, Abeokuta, Ogun State,Nigeria. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120409/74745f75/attachment.htm
