Dear QE users
I'm doing the relaxation calculation about graphene with hydrogen atoms
absorbed on it .But for some configurations the calculation stopped by itself
without achieving the convergence . I want to know what can be the reasons .
What can I try to achieve the convergence .Any help will be greatly
appreciated .Here is my input file:
&CONTROL
title = 'graphene layer' ,
calculation = 'relax' ,
restart_mode = 'restart' ,
outdir = './tmp' ,
pseudo_dir = '/lustre/ISSP2/tfcao/pseudo' ,
prefix = 'graphene' ,
nstep = 400 ,
/
&SYSTEM
ibrav = 8 ,
a = 12.31 , b = 12.79312342 , c = 12.000 ,
nat = 66 ,
ntyp = 2 ,
occupations = 'smearing' ,
tot_charge = 0.0,
nosym = .true. ,
degauss = 0.02 ,
smearing = 'mp' ,
nspin = 2 ,
starting_magnetization(1) = 0.9 ,
ecutwfc = 30.0 ,
ecutrho = 300.0 ,
/
&ELECTRONS
conv_thr = 1.0d-8 ,
mixing_mode = 'local-TF' ,
mixing_beta = 0.7 ,
diagonalization = 'david' ,
/
&IONS
/
ATOMIC_SPECIES
C 12.0107 C.pbe-rrkjus.UPF
H 1.0000 H.pbe-rrkjus.UPF
ATOMIC_POSITIONS crystal
C 0.0000000 0.0000000 0.50000000 0 0 0
C 0.10000000 5.55555671E-02 0.50000000
C 0.10000000 0.16666667 0.50000000
C 0.0000000 0.22222224 0.50000000
C 0.0000000 0.33333334 0.50000000
C 0.10000000 0.38888890 0.50000000
C 0.10000000 0.50000000 0.50000000
C 0.0000000 0.55555558 0.50000000
C 0.0000000 0.66666669 0.50000000
C 0.10000000 0.72222227 0.50000000
C 0.10000000 0.83333337 0.50000000
C 0.0000000 0.88888896 0.50000000
C 0.20000000 0.0000000 0.50000000
C 0.30000001 5.55555671E-02 0.50000000
C 0.30000001 0.16666667 0.50000000
C 0.20000000 0.22222224 0.50000000
C 0.20000000 0.33333334 0.50000000
C 0.30000001 0.38888890 0.50000000
C 0.30000001 0.50000000 0.50000000
C 0.20000000 0.55555558 0.50000000
C 0.20000000 0.66666669 0.50000000
C 0.30000001 0.72222227 0.50000000
C 0.30000001 0.83333337 0.50000000
C 0.20000000 0.88888896 0.50000000
C 0.40000001 0.0000000 0.50000000
C 0.50000000 5.55555671E-02 0.50000000
C 0.50000000 0.16666667 0.50000000
C 0.40000001 0.22222224 0.50000000
C 0.40000001 0.33333334 0.50000000
C 0.50000000 0.38888890 0.50000000
C 0.50000000 0.50000000 0.50000000
C 0.40000001 0.55555558 0.50000000
C 0.40000001 0.66666669 0.50000000
C 0.50000000 0.72222227 0.50000000
C 0.50000000 0.83333337 0.50000000
C 0.40000001 0.88888896 0.50000000
C 0.60000002 0.0000000 0.50000000
C 0.70000005 5.55555671E-02 0.50000000
C 0.70000005 0.16666667 0.50000000
C 0.60000002 0.22222224 0.50000000
C 0.60000002 0.33333334 0.50000000
C 0.70000005 0.38888890 0.50000000
C 0.70000005 0.50000000 0.50000000
C 0.60000002 0.55555558 0.50000000
C 0.60000002 0.66666669 0.50000000
C 0.70000005 0.72222227 0.50000000
C 0.70000005 0.83333337 0.50000000
C 0.60000002 0.88888896 0.50000000
C 0.80000001 0.0000000 0.50000000
C 0.90000004 5.55555671E-02 0.50000000
C 0.90000004 0.16666667 0.50000000
C 0.80000001 0.22222224 0.50000000
C 0.80000001 0.33333334 0.50000000
C 0.90000004 0.38888890 0.50000000
C 0.90000004 0.50000000 0.50000000
C 0.80000001 0.55555558 0.50000000
C 0.80000001 0.66666669 0.50000000
C 0.90000004 0.72222227 0.50000000
C 0.90000004 0.83333337 0.50000000
C 0.80000001 0.88888896 0.50000000
H 0.40000000 0.66666667 0.60000000
H 0.50000000 0.50000000 0.60000000
H 0.60000000 0.66666667 0.600000000
H 0.00000000 0.00000000 0.600000000
H 0.90000000 5.55555671E-02 0.600000000
H 0.00000000 0.88888889 0.6000000000
K_POINTS automatic
5 5 1 0 0 0
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