Dear Andrea Thank you very much! But my version is the latest version 4.1. What is cvs version by the way?
best Yongduo University of California, Los Angeles Materials Sciences > Message: 5 > Date: Mon, 31 Aug 2009 11:56:38 +0200 > From: Dal Corso Andrea <dalcorso at sissa.it> > Subject: Re: [Pw_forum] error message : from calbec : error # 3 size > mismatch > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <1251712598.3526.15.camel at dhpc-5-36.sissa.it> > Content-Type: text/plain; charset=utf-8 > > Dear Yongduo Liu > > There was a bug in the routine PH/dvpsi_e.f90 for the case in which all > atoms are described by a local potential. This is now fixed in the cvs > version. > > HTH, > > Andrea > > On Sun, 2009-08-30 at 02:11 +0800, ??? wrote: > > Dear PW users > > > > > > I am doing some test calculations about Raman spectra, but I came > > across a strange error when testing H2 > > > > Here is my h2.scf.in,: > > > > &control > > calculation='scf' > > pseudo_dir = '/home/yongduo/QuantumEspresso/espresso-4.1/pseudo', > > outdir='/home/yongduo/tmp/' > > title='Test H2 gamma only' > > prefix='h2' > > tprnfor=.true. > > / > > &system > > ibrav=0, nat=2, ntyp= 1, > > ecutwfc =60.0 > > / > > &electrons > > mixing_mode='plain' > > mixing_beta = 0.7, > > conv_thr = 1.0d-8 > > / > > CELL_PARAMETERS cubic > > 20 0.0 0.0 > > 0.0 20 0.0 > > 0.0 0.0 20 > > ATOMIC_SPECIES > > H 1.008 H.pz-vbc.UPF > > ATOMIC_POSITIONS (alat) > > H 0.002235005 0.000000000 0.000000000 > > H 0.074814995 0.000000000 0.000000000 > > K_POINTS > > 1 > > 0 0 0 1 > > > > This step was successful, but error came out when ph.x began to do the > > Electric Fields Calculation. > > > > My input: > > > > Normal modes for H2 > > &inputph > > tr2_ph=1.0d-14, > > prefix='h2', > > amass(1)=1.008, > > outdir='/home/yongduo/tmp', > > epsil=.true., > > trans=.true., > > asr=.true. > > lraman = .true. > > fildyn='h2.dyn' > > / > > 0.0 0.0 0.0 > > > > > > Output > > > > .......... > > Electric Fields Calculation > > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > %%%%%%%%% > > from calbec : error # 3 > > size mismatch > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > %%%%%%%%% > > > > stopping ... > > > > > > > > Anybody knows what does that mean? Any help will be highly > > appreciated! > > > > best > > > > Yongduo Liu > > > > > > UCLA > > MSE > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > _________________________________________________________________ ????????????360??????? http://club.msn.cn/ -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090901/d8d98efd/attachment.htm
