Dear Gabriele, I am sorry to missed that information but I was using PAW-LDA pp (C.lda-paw_kj.UPF). Thanks for giving the information, I am trying to understand it.
Thanks again, Priya. -----Original Message----- From: [email protected] on behalf of Gabriele Sclauzero Sent: Mon 2/15/2010 11:30 AM To: PWSCF Forum Subject: Re: [Pw_forum] wave function coefficients -----Original Message----- From: [email protected] on behalf of Gabriele Sclauzero Sent: Mon 2/15/2010 11:30 AM To: PWSCF Forum Subject: Re: [Pw_forum] wave function coefficients Dear Priya, Johari, Priya wrote: > The calculations were for graphene, where I used vacuum of 12A, k-mesh = > 45x45x1, > ecutwfc = 40.0 and ecutrho = 400.0. You missed to give the most important information, namely if you are using ultrasoft or norm-conserving pseudopotentials... I guess USPPs, since you are using ecutrho > 4*ecutwfc. Hence you need the S matrix, which is not stored at the end of the run, as you learned from PG. Its pieces (D coefficients + screening, beta projectors) are computed in various initialization routines of the PW code or of the PP programs (see for instance read_file.f90 in PW/, it should be quite instructive). The main initializations for S are performed in init_us_1, calbec in the becmod and newd (maybe there is something else I left out...). GS > > For some post processing purpose I was needed plane wave coeeficients and > thats why I > converted evc.dat, gkvectors.dat files into ASCII format first but found the > problem > mentioned below (in previous mail). > > > PJ, Department of Engineering, Brown University, Providence, RI. USA. > > > -----Original Message----- From: pw_forum-bounces at pwscf.org on behalf of > Gabriele > Sclauzero Sent: Mon 2/15/2010 9:09 AM To: PWSCF Forum Subject: Re: [Pw_forum] > wave > function coefficients proble Hello, > > Johari, Priya wrote: >> Hi, >> >> It seems that the wavefunction coefficients are not normalized. (i.e. sum >> of the >> magnitudes squared of the coeffs does not equal 1). > > This seem quite unlikely to me. > >> For example, for first four states in the directory k00001/evc.dat I am >> getting >> magnitudes, for example: >> >> state mag^2 1 1.08 2 0.96 3 0.92 4 0.92 >> >> What's strange is that the state vectors are still orthogonal to each other >> (i.e. >> state 1 is perpendicular to states 2,3, 4 etc.) It's like the coefficients >> are off >> by a scale factor. It seems too large to be a rounding error. > > Can you tell us which procedure you followed to compute these magnitudes, for > which > system, ...? Remember that with USPP the famous S overlap matrix should be > taken into > account! > > And please supply your affiliation, thanks. > > > GS > -- o ------------------------------------------------ o | Gabriele Sclauzero, PhD Student | | c/o: SISSA & CNR-INFM Democritos, | | via Beirut 2-4, 34014 Trieste (Italy) | | email: sclauzer at sissa.it | | phone: +39 040 3787 511 | | skype: gurlonotturno | o ------------------------------------------------ o _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- A non-text attachment was scrubbed... Name: not available Type: application/ms-tnef Size: 4434 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100215/28dcc36b/attachment.bin
