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<div>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:
<BR>
&CONTROL
<BR>
title = 'graphene layer' ,
<BR>
calculation = 'nscf' ,
<BR>
restart_mode = 'from_scratch' ,
<BR>
outdir = './tmp' ,
<BR>
pseudo_dir = '/home/tfcao/Quantum_Espresso/espresso-4.2.1/pseudo' ,
<BR>
prefix = 'graphene' ,
<BR>
/
<BR>
&SYSTEM
<BR>
ibrav = 4 ,
<BR>
a = 4.9190243 , b = 4.9190243 , c = 10.000 ,
<BR>
nat = 9 ,
<BR>
ntyp = 2 ,
<BR>
occupations = 'smearing' ,
<BR>
nspin = 2 ,
<BR>
starting_magnetization = 0.5 ,
<BR>
tot_charge = 0.0 ,
<BR>
degauss = 0.02 ,
<BR>
smearing = 'mp' ,
<BR>
ecutwfc = 30.0 ,
<BR>
ecutrho = 300.0 ,
<BR>
/
<BR>
&ELECTRONS
<BR>
conv_thr = 1.0d-8 ,
<BR>
mixing_mode = 'plain' ,
<BR>
mixing_beta = 0.7 ,
<BR>
diagonalization = 'david' ,
<BR>
/
<BR>
ATOMIC_SPECIES
<BR>
C 12.0107 C.pbe-rrkjus.UPF
<BR>
H 1.00000 H.pbe-rrkjus.UPF
<BR>
ATOMIC_POSITIONS crystal
<BR>
C 0.000000000 0.000000000 0.500000000
<BR>
C 0.503477627 -0.000525285 0.499794370
<BR>
C 0.000525751 0.496522777 0.499794376
<BR>
C 0.501672324 0.498327941 0.534650360
<BR>
C 0.162434585 0.329170689 0.501023074
<BR>
C 0.671219505 0.328779898 0.500739924
<BR>
C 0.167941491 0.832058258 0.505004338
<BR>
C 0.670829095 0.837565209 0.501023094
<BR>
H 0.502164437 0.497835558 0.647579435
<BR>
K_POINTS
<BR>
200
<BR>
4.99999989E-03 0.0000000 0.0000000 1.0000000
<BR>
9.99999978E-03 0.0000000 0.0000000 1.0000000
<BR>
1.49999997E-02 0.0000000 0.0000000 1.0000000
<BR>
1.99999996E-02 0.0000000 0.0000000 1.0000000
<BR>
2.49999985E-02 0.0000000 0.0000000 1.0000000
<BR>
2.99999993E-02 0.0000000 0.0000000 1.0000000
<BR>
3.50000001E-02 0.0000000 0.0000000 1.0000000
<BR>
3.99999991E-02 0.0000000 0.0000000 1.0000000
<BR>
4.49999981E-02 0.0000000 0.0000000 1.0000000
<BR>
4.99999970E-02 0.0000000 0.0000000 1.0000000
<BR>
5.49999997E-02 0.0000000 0.0000000 1.0000000
<BR>
5.99999987E-02 0.0000000 0.0000000 1.0000000
<BR>
6.49999976E-02 0.0000000 0.0000000 1.0000000
<BR>
7.00000003E-02 0.0000000 0.0000000 1.0000000
<BR>
7.49999955E-02 0.0000000 0.0000000 1.0000000
<BR>
7.99999982E-02 0.0000000 0.0000000 1.0000000
<BR>
8.50000009E-02 0.0000000 0.0000000 1.0000000
<BR>
8.99999961E-02 0.0000000 0.0000000 1.0000000
<BR>
9.49999988E-02 0.0000000 0.0000000 1.0000000
<BR>
9.99999940E-02 0.0000000 0.0000000 1.0000000
<BR>
0.10500000 0.0000000 0.0000000 1.0000000
<BR>
0.11000000 0.0000000 0.0000000 1.0000000
<BR>
0.11499999 0.0000000 0.0000000 1.0000000
<BR>
0.12000000 0.0000000 0.0000000 1.0000000
<BR>
0.12500000 0.0000000 0.0000000 1.0000000
<BR>
0.13000000 0.0000000 0.0000000 1.0000000
<BR>
0.13499999 0.0000000 0.0000000 1.0000000
<BR>
0.14000000 0.0000000 0.0000000 1.0000000
<BR>
0.14500000 0.0000000 0.0000000 1.0000000
<BR>
0.14999999 0.0000000 0.0000000 1.0000000
<BR>
0.15500000 0.0000000 0.0000000 1.0000000
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0.16000000 0.0000000 0.0000000 1.0000000
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0.16499999 0.0000000 0.0000000 1.0000000
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0.17000000 0.0000000 0.0000000 1.0000000
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0.17500000 0.0000000 0.0000000 1.0000000
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0.17999999 0.0000000 0.0000000 1.0000000
<BR>
0.18500000 0.0000000 0.0000000 1.0000000
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0.19000000 0.0000000 0.0000000 1.0000000
<BR>
0.19499999 0.0000000 0.0000000 1.0000000
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0.19999999 0.0000000 0.0000000 1.0000000
<BR>
0.20500000 0.0000000 0.0000000 1.0000000
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0.20999999 0.0000000 0.0000000 1.0000000
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0.21499999 0.0000000 0.0000000 1.0000000
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0.22000000 0.0000000 0.0000000 1.0000000
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0.22499999 0.0000000 0.0000000 1.0000000
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0.22999999 0.0000000 0.0000000 1.0000000
<BR>
0.23500000 0.0000000 0.0000000 1.0000000
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0.23999999 0.0000000 0.0000000 1.0000000
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0.24499999 0.0000000 0.0000000 1.0000000
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0.25000000 0.0000000 0.0000000 1.0000000
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0.25500000 0.0000000 0.0000000 1.0000000
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0.25999999 0.0000000 0.0000000 1.0000000
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0.26499999 0.0000000 0.0000000 1.0000000
<BR>
0.26999998 0.0000000 0.0000000 1.0000000
<BR>
0.27500001 0.0000000 0.0000000 1.0000000
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0.28000000 0.0000000 0.0000000 1.0000000
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0.28500000 0.0000000 0.0000000 1.0000000
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0.28999999 0.0000000 0.0000000 1.0000000
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0.29499999 0.0000000 0.0000000 1.0000000
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0.29999998 0.0000000 0.0000000 1.0000000
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0.30500001 0.0000000 0.0000000 1.0000000
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0.31000000 0.0000000 0.0000000 1.0000000
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0.31500000 0.0000000 0.0000000 1.0000000
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0.31999999 0.0000000 0.0000000 1.0000000
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0.32499999 0.0000000 0.0000000 1.0000000
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0.32999998 0.0000000 0.0000000 1.0000000
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0.33499998 0.0000000 0.0000000 1.0000000
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0.34000000 0.0000000 0.0000000 1.0000000
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0.34500000 0.0000000 0.0000000 1.0000000
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0.35499999 0.0000000 0.0000000 1.0000000
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0.35999998 0.0000000 0.0000000 1.0000000
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0.36499998 0.0000000 0.0000000 1.0000000
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0.38000000 0.0000000 0.0000000 1.0000000
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0.38999999 0.0000000 0.0000000 1.0000000
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0.39499998 0.0000000 0.0000000 1.0000000
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0.39999998 0.0000000 0.0000000 1.0000000
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0.40500000 0.0000000 0.0000000 1.0000000
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0.41000000 0.0000000 0.0000000 1.0000000
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0.41499999 0.0000000 0.0000000 1.0000000
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0.41999999 0.0000000 0.0000000 1.0000000
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0.42499998 0.0000000 0.0000000 1.0000000
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0.42999998 0.0000000 0.0000000 1.0000000
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0.43500000 0.0000000 0.0000000 1.0000000
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0.44000000 0.0000000 0.0000000 1.0000000
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0.44499999 0.0000000 0.0000000 1.0000000
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0.44999999 0.0000000 0.0000000 1.0000000
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0.45499998 0.0000000 0.0000000 1.0000000
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0.45999998 0.0000000 0.0000000 1.0000000
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0.47000000 0.0000000 0.0000000 1.0000000
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<BR>
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0.49833301 3.33300000E-03 0.0000000 1.0000000
<BR>
0.49666601 6.66600000E-03 0.0000000 1.0000000
<BR>
0.49499899 9.99899954E-03 0.0000000 1.0000000
<BR>
0.49333200 1.33320000E-02 0.0000000 1.0000000
<BR>
0.49166501 1.66650005E-02 0.0000000 1.0000000
<BR>
0.48999801 1.99979991E-02 0.0000000 1.0000000
<BR>
0.48833099 2.33309995E-02 0.0000000 1.0000000
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0.48666400 2.66640000E-02 0.0000000 1.0000000
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0.48499700 2.99970005E-02 0.0000000 1.0000000
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0.48333001 3.33300009E-02 0.0000000 1.0000000
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0.48166299 3.66629995E-02 0.0000000 1.0000000
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0.47999600 3.99959981E-02 0.0000000 1.0000000
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0.47832900 4.33290005E-02 0.0000000 1.0000000
<BR>
0.47666201 4.66619991E-02 0.0000000 1.0000000
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0.47499499 4.99950014E-02 0.0000000 1.0000000
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0.47332799 5.33280000E-02 0.0000000 1.0000000
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0.47166100 5.66609986E-02 0.0000000 1.0000000
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0.46999401 5.99940009E-02 0.0000000 1.0000000
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0.46832699 6.33269995E-02 0.0000000 1.0000000
<BR>
0.46665999 6.66600019E-02 0.0000000 1.0000000
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0.46332601 7.33259991E-02 0.0000000 1.0000000
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0.46165901 7.66590014E-02 0.0000000 1.0000000
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0.45999199 7.99919963E-02 0.0000000 1.0000000
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0.45665801 8.66580009E-02 0.0000000 1.0000000
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0.45165700 9.66570005E-02 0.0000000 1.0000000
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<BR>
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<BR>
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<BR>
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<BR>
0.33329999 0.33329999 0.0000000 1.0000000
<BR>
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