Hi,
?i am trying to relax a structure but after two iteration i am getting this
error, Please help or advice, My input file is listed below.
Thanks in advance
?iteration #? 1???? ecut=??? 40.00 Ry???? beta=0.20
???? Davidson diagonalization with overlap
???? ethr =? 1.00E-02,? avg # of iterations =? 1.0
???? total cpu time spent up to now is??? 252.18 secs
???? WARNING: integrated charge=?? 286.80000000, expected=?? 287.00000000
???? total energy????????????? = -2892.51662082 Ry
???? Harris-Foulkes estimate?? = -2894.39255945 Ry
???? estimated scf accuracy??? <???? 6.18305675 Ry
???? iteration #? 2???? ecut=??? 40.00 Ry???? beta=0.20
???? Davidson diagonalization with overlap
???? ethr =? 2.15E-03,? avg # of iterations =? 2.0
???? total cpu time spent up to now is??? 438.77 secs
???? WARNING: integrated charge=?? 286.60793701, expected=?? 287.00000000
?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
???? from electrons : error #???????? 1
???? charge is wrong
?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
???? stopping ...
rank 2 in job 1? localhost.localdomain_55326?? caused collective abort of all
ranks
? exit status of rank 2: killed by signal 9
========================================
Relax input file
==============================]
&control
??? calculation='relax',
??? restart_mode='from_scratch',
??? prefix='ZnO'
??? wf_collect=.true.
??? pseudo_dir = '/home/sushil/pseudo/',
??? outdir='/home/sushil/kajal/dopedZnO/temp'
??? tprnfor = .true. ,
?/
?&system
??? ibrav = 4, nat=? 32, ntyp=3,celldm(1)=12.280421,
??? celldm(3) =1.60203 ,ecutwfc = 40.0,occupations='fixed',
?/
?&electrons
??? mixing_beta = 0.2
??? conv_thr =? 1.0e-6
??? startingpot = 'atomic' ,
??? startingwfc = 'atomic' ,
??? diagonalization = 'david',
??
?/
&ions
? ion_dynamics='damp',
? pot_extrapolation = "second_order",
? /
ATOMIC_SPECIES
? Zn??? 65.39???? Zn.pw91-n-van.UPF
? O???? 15.9994?? O.pw91-van_ak.UPF
? N???? 14.00674? N.pw91-van_ak.UPF
ATOMIC_POSITIONS {crystal}
? Zn??? 0.1666665??? 0.3333335??? 0.0000000
? /
? /
? Zn??? 0.8333335??? 0.6666665??? 0.7500000
K_POINTS {automatic}
? 4 4 2 0 0 0
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