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小木虫论坛-学术科研互动平台 » 计算模拟区 » 第一性原理 » QE(Pwscf) » 求助,bands.x 出现错误
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长弓逐月

木虫 (小有名气)

[求助] 求助,bands.x 出现错误

用QE练习计算石墨烯能带，最后提取数据时bands.x 出现这样错误怎么回事？
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine bands (1):
     reading bands namelist
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

cat > pband.in << EOF
&BAND
    prefix= 'graphene',
    outdir= './'
    filband='bands.dat'
/
EOF

$BAND < pband.in > pband.out


scf与band输入文件如下, 参照以前的一个帖子,
cat > in.scf <<EOF
&control
calculation = 'scf'
restart_mode = 'from_scratch'
outdir = './'
prefix = 'graphene'
pseudo_dir = './'
/
&system
ibrav = 4
celldm(1) = 4.65088, celldm(3)=4.0119
nat = 2
ntyp = 1
nbnd = 16
ecutwfc = 60
occupations = 'smearing'
degauss = 0.01
smearing = 'gaussian'
/
&electrons
conv_thr = 1.D-8
diagonalization = 'david'
/
ATOMIC_SPECIES
C 12.0107 C.pz-vbc.UPF
ATOMIC_POSITIONS {crystal}
C  0.6666666667  0.3333333333  0.5
C  0.3333333333  0.6666666666  0.5
K_POINTS {automatic}
32 32 1 0 0 0
EOF

bsub -I -q q_x86_share -n 24 $PW_COMMAND -in in.scf > scf.out

cat > in.band <<EOF
&control
calculation = 'bands'
restart_mode = 'from_scratch'
outdir = './'
prefix = 'graphene'
pseudo_dir = './'
/
&system
ibrav = 4
celldm(1) = 4.65088, celldm(3)=4.0119
nat = 2
ntyp = 1
nbnd = 16
ecutwfc = 60
occupations = 'smearing'
degauss = 0.01
smearing = 'gaussian'
/
&electrons
conv_thr = 1.D-8
diagonalization = 'david'
/
ATOMIC_SPECIES
C 12.0107 C.pz-vbc.UPF
ATOMIC_POSITIONS {crystal}
C  0.6666666667  0.3333333333  0.5
C  0.3333333333  0.6666666666  0.5
K_POINTS {tpiba}  
   61
   0.000000  0.000000  0.000000  1.00
   0.025000  0.000000  0.000000  1.00
   0.050000  0.000000  0.000000  1.00
   0.075000  0.000000  0.000000  1.00
   0.100000  0.000000  0.000000  1.00
   0.125000  0.000000  0.000000  1.00
   0.150000  0.000000  0.000000  1.00
   0.175000  0.000000  0.000000  1.00
   0.200000  0.000000  0.000000  1.00
   0.225000  0.000000  0.000000  1.00
   0.250000  0.000000  0.000000  1.00
   0.275000  0.000000  0.000000  1.00
   0.300000  0.000000  0.000000  1.00
   0.325000  0.000000  0.000000  1.00
   0.350000  0.000000  0.000000  1.00
   0.375000  0.000000  0.000000  1.00
   0.400000  0.000000  0.000000  1.00
   0.425000  0.000000  0.000000  1.00
   0.450000  0.000000  0.000000  1.00
   0.475000  0.000000  0.000000  1.00
   0.500000  0.000000  0.000000  1.00
   0.491650  0.016650  0.000000  1.00
   0.483300  0.033300  0.000000  1.00
   0.474950  0.049950  0.000000  1.00
   0.466600  0.066600  0.000000  1.00
   0.458250  0.083250  0.000000  1.00
   0.449900  0.099900  0.000000  1.00
   0.441550  0.116550  0.000000  1.00
   0.433200  0.133200  0.000000  1.00
   0.424850  0.149850  0.000000  1.00
   0.416500  0.166500  0.000000  1.00
   0.408150  0.183150  0.000000  1.00
   0.399800  0.199800  0.000000  1.00
   0.391450  0.216450  0.000000  1.00
   0.383100  0.233100  0.000000  1.00
   0.374750  0.249750  0.000000  1.00
   0.366400  0.266400  0.000000  1.00
   0.358050  0.283050  0.000000  1.00
   0.349700  0.299700  0.000000  1.00
   0.341350  0.316350  0.000000  1.00
   0.333000  0.333000  0.000000  1.00
   0.316350  0.316350  0.000000  1.00
   0.299700  0.299700  0.000000  1.00
   0.283050  0.283050  0.000000  1.00
   0.266400  0.266400  0.000000  1.00
   0.249750  0.249750  0.000000  1.00
   0.233100  0.233100  0.000000  1.00
   0.216450  0.216450  0.000000  1.00
   0.199800  0.199800  0.000000  1.00
   0.183150  0.183150  0.000000  1.00
   0.166500  0.166500  0.000000  1.00
   0.149850  0.149850  0.000000  1.00
   0.133200  0.133200  0.000000  1.00
   0.116550  0.116550  0.000000  1.00
   0.099900  0.099900  0.000000  1.00
   0.083250  0.083250  0.000000  1.00
   0.066600  0.066600  0.000000  1.00
   0.049950  0.049950  0.000000  1.00
   0.033300  0.033300  0.000000  1.00
   0.016650  0.016650  0.000000  1.00
   0.000000  0.000000  0.000000  1.00
EOF

bsub -I -q q_x86_share -n 24 $PW_COMMAND -in in.band > band.out

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