[Pw_forum] setting grid size and memory management for pw scf
On Jan 11, 2013, at 17:06 , Mike Marchywka wrote: > Sorry if there is a simple answer but I could not immediately > figure out the > issues with setting fft grid size or the actual parameters to set > in the input file which issues? P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] kpoints.x querry
On Jan 11, 2013, at 18:00 , Nandan Tandon wrote: > 1. I was wondering why the grid is not symmetric. For instance > corresponding to the 6th point > (-1, 0, 0), how come the (1,0,0) point does not appear in the list? k and -k are always equivalent by time invariance. In this case, they also differ by a reciprocal lattice vector > Why do the range of k_x values exceed unity? why not? you can always translate a k-vector by any reciprocal lattice vector P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] kpoints.x querry
Hi, I have a question about the kpoints.x program. I want to generate a uniform k-mesh within the full Brillouin zone for GaAs. For a 2x2x2 kmesh, the points are as follows: 8 1 0.000 0.000 0.000 1.00 2 -0.500 -0.500 0.500 4.00 3 0.500 0.500 0.500 0.00 2 4 0.000 0.000 1.000 3.00 5 -0.500 0.500 -0.500 0.00 2 6 -1.000 0.000 0.000 0.00 4 7 0.000 1.000 0.000 0.00 4 8 -0.500 0.500 0.500 0.00 2 My questions: 1. I was wondering why the grid is not symmetric. For instance corresponding to the 6th point (-1, 0, 0), how come the (1,0,0) point does not appear in the list? 2. A 4x4x4 grid has points like: 51 -1.250 0.250 -0.250 0.00 7 52 -1.500 0.000 0.000 0.00 6 Why do the range of k_x values exceed unity? Also this grid is not symmetric in the same way as the 2x2x2 grid is not symmetric. Regards, Nandan. -- *** Nandan Tandon Department of Physics, Worcester Polytechnic Institute, 100 Institute Road, Worcester, MA * -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130111/d28262f3/attachment.html
[Pw_forum] setting grid size and memory management for pw scf
Sorry if there is a simple answer but I could not immediately figure out the issues with setting fft grid size or the actual parameters to set in the input file ( I think I found n1r and n1rs or something similar in a troubleshooting guide ?but not in user's guide right away ). The troubleshooting guide said that the program could override the selection in any case IIRC. Is there a single place this is documented? I'm try do dft on about 24 atoms using laptop and the thing runs out of real memory. I set diagnolaization to cg which may have solved the immediate problem but curious on what other things I can do. Thanks. note new address Mike Marchywka 2295 Collinworth Drive Marietta GA 30062.
[Pw_forum] Maybe a mistake in the document for the cp.x with wannier function
On Jan 11, 2013, at 5:11 , Yi Yao wrote: > I hope the others won't be confused by the setting of wfsd any more > and suggest to make a change in the document. done, thank you P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] Error while trying to calculate phonons on a grid
Are you using the same version of pw.x and ph.x? In the latest version, the code writes and reads the parameter U_PROJECTION_TYPE to the data-file, but previous versions. If you use pw and ph from the same distribution, I think you should not find this problem anyway. Let me know if this is not the case. HTH GS > Dear All > I am trying to perform phonon calculations for NiO. But each time I try to > run the first step of the process I get the following error: > > > # FROM IOTK LIBRARY, VERSION 1.2.0 > # UNRECOVERABLE ERROR (ierr=-1) > # ERROR IN: iotk_scan_dat (iotk_dat+CHARACTER1_0.f90:546) > # CVS Revision: 1.27 > # Dat not found > name=U_PROJECTION_TYPE > ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130111/338f2153/attachment.html
[Pw_forum] Maybe a mistake in the document for the cp.x with wannier function
Hi all, When I do the calculation with cp.x with wannier function dynamic, I found a mistake in the input file description. For the wfsd parameter. It seems a switch should be make for wfsd 1 and 2. In the document wfsdINTEGER Default: 1 Localization algorithm for Wannier function calculation: wfsd=1 Steepest-Descent / Conjugate-Gradient wfsd=2 Damped Dynamics wfsd=3 Jocobi Rotation While in the code wf.f IF(.NOT.what1) THEN IF(wfsd==1) THEN CALL ddyn_u(nbsp,O,Uall) ! Lingzhu Kong ELSE IF(wfsd==2) THEN CALL wfsteep(nbsp,O,Uall,b1,b2,b3) ELSE IF(wfsd==3) THEN CALL jacobi_rotation(nbsp,O,Uall,b1,b2,b3) END IF I hope the others won't be confused by the setting of wfsd any more and suggest to make a change in the document. Wishes, Yi - Graduate Student, Chemistry Department University of North Carolina, Chapel Hill Email: yiy at live.unc.edu
