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lxf小默铜虫 (小有名气)
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[求助]
我在计算Q-E电声耦合时，算到第11个点时任务自己停了，试了两次都是这样
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我在计算Q-E电声耦合时，算到第11个点时任务自己停了，试了两次都是这样，报错 Error in routine davcio (21): error while writing from file "/home/lff/phono/Zr2B/87/0GPa/tem/_ph0/0GPa.q_11/0GPa.bar6" %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... 下面是我的参数设置，求大神们帮我看看是什么原因啊  #/bin/sh ############################################################## PSEUDO_DIR=/home/hlj/pseudo TMP_DIR=/home/lff/phono/Zr2B/87/0GPa/tem PARA_PREFIX='mpirun -np 30' #PARA_PREFIX='mpiexec -machinefile host.mpd -np 12' BIN_DIR=/home/hlj/espresso-5.1.1/bin cat > 0GPa.fit.scf.in << EOF &control calculation='scf' restart_mode='from_scratch' prefix='0GPa' pseudo_dir='$PSEUDO_DIR' outdir='$TMP_DIR' / &system ibrav=0 nat=6, ntyp=2 ecutwfc=50 ecutrho=510 occupations='smearing', smearing='methfessel-paxton', degauss=0.03 la2F = .true. / &electrons conv_thr= 1.0d-9 mixing_beta = 0.7 / ATOMIC_SPECIES Zr 91.224 Zr.pbe-nsp-van.UPF B 10.81 B.pbe-n-van_ak.UPF ATOMIC_POSITIONS {crystal} Zr 0.82161999422156 0.65345998800000 0.47507998222156 Zr 0.17837998677844 0.34653997300000 0.52491995977844 Zr 0.34653994816852 0.82162000100000 0.16815994916852 Zr 0.65345997483148 0.17838001800000 0.83183999283148 B 0.82897000200000 0.82897000200000 0.00000000000000 B 0.17102995300000 0.17102995300000 0.00000000000000 CELL_PARAMETERS {angstrom} -3.06135014597710 3.06135014597710 2.62459996684493 3.06135014597710 -3.06135014597710 2.62459996684493 3.06135014597710 3.06135014597710 -2.62459996684493 K_POINTS {automatic} 16 16 16 0 0 0 EOF $PARA_PREFIX $BIN_DIR/pw.x < 0GPa.fit.scf.in > 0GPa.fit.scf.out cat > 0GPa.scf.in << EOF &control calculation='scf' restart_mode='from_scratch' prefix='0GPa' pseudo_dir='$PSEUDO_DIR' outdir='$TMP_DIR' / &system ibrav=0 nat=6, ntyp=2 ecutwfc=50 ecutrho=510 occupations='smearing', smearing='methfessel-paxton', degauss=0.03 / &electrons conv_thr= 1.0d-9 mixing_beta = 0.7 / ATOMIC_SPECIES Zr 91.224 Zr.pbe-nsp-van.UPF B 10.81 B.pbe-n-van_ak.UPF ATOMIC_POSITIONS {crystal} Zr 0.82161999422156 0.65345998800000 0.47507998222156 Zr 0.17837998677844 0.34653997300000 0.52491995977844 Zr 0.34653994816852 0.82162000100000 0.16815994916852 Zr 0.65345997483148 0.17838001800000 0.83183999283148 B 0.82897000200000 0.82897000200000 0.00000000000000 B 0.17102995300000 0.17102995300000 0.00000000000000 CELL_PARAMETERS {angstrom} -3.06135014597710 3.06135014597710 2.62459996684493 3.06135014597710 -3.06135014597710 2.62459996684493 3.06135014597710 3.06135014597710 -2.62459996684493 K_POINTS {automatic} 8 8 8 0 0 0 EOF $PARA_PREFIX $BIN_DIR/pw.x < 0GPa.scf.in > 0GPa.scf.out cat > 0GPa.phon.in << EOF phonon of 0GPa at qmesh &inputph tr2_ph=1.0d-14, prefix='0GPa', amass(1)=91.224, amass(2)=10.81, alpha_mix(1)=0.2, outdir='$TMP_DIR', fildyn='0GPa.dyn', fildvscf='0GPa.dv' trans=.true., electron_phonon='interpolated', el_ph_sigma = 0.005 el_ph_nsigma = 10 ldisp=.true. nq1=4, nq2=4, nq3=4 / EOF $PARA_PREFIX $BIN_DIR/ph.x < 0GPa.phon.in > 0GPa.phon.out |
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