[Pw_forum] vc-relax
Aa Bb
dihi6213 at gmail.com
Mon Oct 17 08:20:15 CEST 2016
dear all
I am trying to do vc-relax calculations but i got this error.
task # 2
from interpolate kernel : error # 1
k value requested is out of range
input file is listed below
&CONTROL
calculation = 'vc-relax' ,
restart_mode = 'from_scratch' ,
etot_conv_thr = 1.0E-6 ,
forc_conv_thr = 1.0D-6 ,
outdir= '/home/mahdi/Desktop/esp/vdw/out',
pseudo_dir = '/home/mahdi/Desktop/esp/vdw/ps',
tprnfor = .true.
tstress = .true.
/
&SYSTEM
ibrav = 4,
celldm(1) = 9.459 ,
celldm(3) = 3.99 ,
nbnd = 40,
nat = 14,
ntyp = 2,
ecutwfc = 70,
ecutrho = 700 ,
input_dft = 'vdW-DF'
/
&ELECTRONS
conv_thr = 1.D-6 ,
/
&IONS
ion_dynamics= 'bfgs',
/
/
&CELL
cell_dynamics = 'bfgs' ,
cell_factor = 5,
/
ATOMIC_SPECIES
C 12.0107 C.pbe-hgh.UPF,
N 14.00674 N.pbe-hgh.UPF,
ATOMIC_POSITIONS (angstrom)
C 2.5028 0.0 7.5
N 1.2514 0.7225 7.5
N 3.7542 0.7225 7.5
C 1.2514 2.1675 7.5
N 0.0 2.89 7.5
N 2.5028 2.89 7.5
C 3.7542 2.1675 7.5
C 2.5028 1.4449 4.24
N 1.2514 2.1674 4.24
N 3.7542 2.1674 4.24
C 1.2514 3.6123 4.24
N 0.0 4.3349 4.24
N 2.5028 4.3349 4.24
C 3.7542 3.6123 4.24
K_POINTS {automatic}
5 5 2 0 0 0
It would be really helpful to me if I could get some help in this issue
Thanks and Regards,
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