The calculations were for graphene, where I used vacuum of 12A, k-mesh = 45x45x1, ecutwfc = 40.0 and ecutrho = 400.0.
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: [email protected] 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 > I would appreciate if someone can explain the reason behind it. > > Thanks in advance, > PJ > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- 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: 3806 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100215/6f72406d/attachment.bin
