[Pw_forum] mistake
曹腾飞
tfcao at theory.issp.ac.cn
Thu Mar 24 04:02:51 CET 2011
Hello QE users when I do nscf calculations about graphene with hydrogen absorbed on it . A mistake emerges .The information given in the graphene.nscf.out is "starting and expected charges diff " . Here is my input file:
&CONTROL
title = 'graphene layer' ,
calculation = 'nscf' ,
restart_mode = 'from_scratch' ,
outdir = './tmp' ,
pseudo_dir = '/home/tfcao/Quantum_Espresso/espresso-4.2.1/pseudo' ,
prefix = 'graphene' ,
/
&SYSTEM
ibrav = 4 ,
a = 4.9190243 , b = 4.9190243 , c = 10.000 ,
nat = 9 ,
ntyp = 2 ,
occupations = 'smearing' ,
nspin = 2 ,
starting_magnetization = 0.5 ,
tot_charge = 0.0 ,
degauss = 0.02 ,
smearing = 'mp' ,
ecutwfc = 30.0 ,
ecutrho = 300.0 ,
/
&ELECTRONS
conv_thr = 1.0d-8 ,
mixing_mode = 'plain' ,
mixing_beta = 0.7 ,
diagonalization = 'david' ,
/
ATOMIC_SPECIES
C 12.0107 C.pbe-rrkjus.UPF
H 1.00000 H.pbe-rrkjus.UPF
ATOMIC_POSITIONS crystal
C 0.000000000 0.000000000 0.500000000
C 0.503477627 -0.000525285 0.499794370
C 0.000525751 0.496522777 0.499794376
C 0.501672324 0.498327941 0.534650360
C 0.162434585 0.329170689 0.501023074
C 0.671219505 0.328779898 0.500739924
C 0.167941491 0.832058258 0.505004338
C 0.670829095 0.837565209 0.501023094
H 0.502164437 0.497835558 0.647579435
K_POINTS
200
4.99999989E-03 0.0000000 0.0000000 1.0000000
9.99999978E-03 0.0000000 0.0000000 1.0000000
1.49999997E-02 0.0000000 0.0000000 1.0000000
1.99999996E-02 0.0000000 0.0000000 1.0000000
2.49999985E-02 0.0000000 0.0000000 1.0000000
2.99999993E-02 0.0000000 0.0000000 1.0000000
3.50000001E-02 0.0000000 0.0000000 1.0000000
3.99999991E-02 0.0000000 0.0000000 1.0000000
4.49999981E-02 0.0000000 0.0000000 1.0000000
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5.49999997E-02 0.0000000 0.0000000 1.0000000
5.99999987E-02 0.0000000 0.0000000 1.0000000
6.49999976E-02 0.0000000 0.0000000 1.0000000
7.00000003E-02 0.0000000 0.0000000 1.0000000
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7.99999982E-02 0.0000000 0.0000000 1.0000000
8.50000009E-02 0.0000000 0.0000000 1.0000000
8.99999961E-02 0.0000000 0.0000000 1.0000000
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0.10500000 0.0000000 0.0000000 1.0000000
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0.49166501 1.66650005E-02 0.0000000 1.0000000
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0.48833099 2.33309995E-02 0.0000000 1.0000000
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0.48166299 3.66629995E-02 0.0000000 1.0000000
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0.47666201 4.66619991E-02 0.0000000 1.0000000
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0.47332799 5.33280000E-02 0.0000000 1.0000000
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0.46832699 6.33269995E-02 0.0000000 1.0000000
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0.46332601 7.33259991E-02 0.0000000 1.0000000
0.46165901 7.66590014E-02 0.0000000 1.0000000
0.45999199 7.99919963E-02 0.0000000 1.0000000
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0.33496702 0.32996699 0.0000000 1.0000000
0.33329999 0.33329999 0.0000000 1.0000000
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