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xiaoqiu007新虫 (小有名气)
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[求助]
pwscf计算raman光谱报错
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之前的自洽计算能顺利完成，但执行到ph.x时报错,输入文件及报错信息如下： 输入文件: #!/bin/sh #################################################################### export PW_ROOT=/usr/sharesoft/apps/pwscf/espresso-4.3/bin export PSEUDO_DIR=../pseudo export PARA_PREFIX='mpirun -np 18' # or export PARA_PREFIX='mpirun' ,export PARA_POSTFIX= -np 3 export TMP_DIR=../tmp/tmp1 rm -rf $TMP_DIR/* export name='d194' export a='0GPa' cat > $name.scf.in_$a << EOF &control calculation = 'scf' restart_mode='from_scratch', prefix='$name', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' tstress=.t., tprnfor=.t. / &system ibrav=4, celldm(1)=6.357227657, celldm(3)=1.814393151, nat= 8, ntyp= 2 ecutwfc =80, occupations='smearing', smearing='methfessel-paxton', degauss=0.02 / &electrons mixing_beta = 0.7 conv_thr = 1.0d-8 / ATOMIC_SPECIES H 1.008 h.cpi.UPF Sc 44.9559 Sc.cpi.UPF ATOMIC_POSITIONS {crystal} H 0.3333330000000028 0.6666669999999962 0.5923567327221010 H 0.6666669999999965 0.3333330000000026 0.0923567327221009 H 0.6666669999999972 0.3333330000000038 0.4076432672778991 H 0.3333330000000037 0.6666669999999973 0.9076432672778990 H 0.0000000000000000 0.0000000000000000 0.7500000000000000 H 0.0000000000000000 0.0000000000000000 0.2500000000000000 Sc 0.6666669999999968 0.3333330000000032 0.7500000000000000 Sc 0.3333330000000032 0.6666669999999968 0.2500000000000000 K_POINTS {automatic} 18 18 18 0 0 0 EOF $PARA_PREFIX $PW_ROOT/pw.x < $name.scf.in_$a >$name.scf.out_$a cat > $name.phG.in << EOF phonons of $name at Gamma &inputph tr2_ph=1.0d-12, prefix='$name', epsil=.true., lraman=.true., amass(1)=1.008, amass(2)=44.955910, outdir='$TMP_DIR/', fildyn='$name.dynG', / 0.0 0.0 0.0 EOF $PARA_PREFIX $PW_ROOT/ph.x < $name.phG.in >$name.phG.out 报错信息： Program PHONON v.4.3 starts on 28Jun2011 at 2:51:23 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/ ... ng_Quantum-ESPRESSO Parallel version (MPI), running on 18 processors R & G space division: proc/pool = 18 Ultrasoft (Vanderbilt) Pseudopotentials Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input file h.cpi.UPF: wavefunction(s) 1 3 renormalized file Sc.cpi.UPF: wavefunction(s) 3 renormalized Stick Mesh ---------- nst = 889, nstw = 253, nsts = 889 n.st n.stw n.sts n.g n.gw n.gs min 49 14 49 2165 338 2165 max 50 15 50 2170 347 2170 889 253 889 39005 6131 39005 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from phq_readin : error # 1 no elec. field with metals %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from phq_readin : error # 1 no elec. field with metals %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% |
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