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 > > > > > > > > > > > > > > > > > ______________________________________________________________________ > ????? Windows Live Messenger ???????? ????? > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- Andrea Dal Corso Tel. 0039-040-3787428 SISSA, Via Beirut 2/4 Fax. 0039-040-3787528 34151 Trieste (Italy) e-mail: dalcorso at sissa.it
