Dear Andrea, Thank you very much for the reply. I'll try it with the CVS version before bothering you with the input file.
Best regards, EG > > Message: 1 > Date: Thu, 27 Mar 2008 18:07:53 +0100 > From: Dal Corso Andrea <dalcorso at sissa.it> > Subject: Re: [Pw_forum] lsign = .true. > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <1206637673.3250.68.camel at dhpc-5-11.sissa.it> > Content-Type: text/plain > > Thank you for reporting this. I have actually found a problem that might > appear in some cases in a parallel machine when lsign=.true.. This > problem is now corrected in the cvs version. From the partial input you > provided it is not possible to understand if this problem actually > occurs in your case. Please provide a 'complete' input or a simpler but > 'complete' input that shows the problem (... or try with the cvs version > yourself). > > Hope this helps, > > Andrea > > > On Wed, 2008-03-26 at 14:31 -0400, EG Kim wrote: > > Dear Colleagues, > > > > I am trying to get the wavefunction pattern, sign(psi)|psi|^2, of a band at > the > > Gamma-point, using v3.2.3. pp.x runs fine without 'lsign = .true.', but > with > > 'lsign' on, the program stops with the following message in the CRASH file: > > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > task # 33 > > from local_dos : error # 1 > > zero wavefunction > > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > > > In the preceding pw.x (bands) run with 'wf_collect = .true.', I did > calculate at > > the G-point (I checked the '[].save/K00001' directory to confirm that > 'evc.dat' > > exists). (See attached input files.) I also tried to run pp.x in the > presence > > of temporary *.wfc files (and by defining 'outdir' explicitly), but none of > them > > worked. May I kindly ask for help? > > > > Regards, > > > > EG Kim > > > > 'bands' run input > ------------------------------------------------------------- > > > > &control > > calculation = 'bands' > > pseudo_dir = '.......' > > prefix = 'test' > > wf_collect = .true. > > / > > &system > > ibrav = 14 > > a = 11.15402 > > b = 16.56278 > > c = 3.90742 > > cosbc = 0.0 > > cosac = -0.0728848422 > > cosab = 0.0 > > nat = 48 > > ntyp = 2 > > ecutwfc = 25.0 > > ecutrho = 200.0 > > nbnd = 146 > > / > > &electrons > > conv_thr = 1.0D-8 > > diago_full_acc = .true. > > / > > K_POINTS > > 1 > > 0.0000000 0.0000000 0.0000000 1 > > > > ATOMIC_SPECIES > > > > pp run input > ------------------------------------------------------------------ > > > > &inputpp > > plot_num = 7 > > kpoint = 1 > > kband = 112 > > lsign = .true. > > prefix = 'test' > > filplot = 'test.mo' > > / > > &plot > > iflag = 3 > > output_format = 6 > > fileout = 'test.cube' > > / > > > > > ------------------------------------------------------------------------------- -- + - | E.-G. Kim, Ph.D. | School of Chemistry and Biochemistry | 901 Atlantic Drive NW | Georgia Institute of Technology | Atlanta, GA 30332-0001 | U.S.A. + - | +1.215.327.7315 | egk at gatech.edu + -
