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Dear PW users<br><br><br> I am doing some test calculations about Raman spectra, but I came 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 Electric Fields Calculation.<br><br><b>My input:</b><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><b>Output</b><br><br> ..........<br> Electric Fields Calculation<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> from calbec : error # 3<br> size mismatch<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...<br><br><br><br>Anybody knows what does that mean? Any help will be highly 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 /><hr />使用新一代 Windows Live Messenger 轻松交流和共享！ <a href='http://www.windowslive.cn/Messenger/' target='_new'>立刻下载！</a></body>
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