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