[Wien] Problem in volume optimization

[Arvind Kumar]

Dear Prof. Blaha and Wien2k users,

                     I am trying to volume optimization of NiO and other
related compounds but it shows error during run scf

ERROR status in NiO_vol___-8.00
>   stop error

NN - Error
 LAPW0 END
hup: Command not found.
clmextrapol_lapw has generated a new NiO.clmdn
0.0u 0.0s 0:00.00 0.0% 0+0k 0+336io 0pf+0w
2.0u 0.0s 0:02.08 99.5% 0+0k 0+368io 0pf+0w
DSTART ENDS
running dstart in single mode
clmextrapol_lapw has generated a new NiO.clmup
0.0u 0.0s 0:00.00 0.0% 0+0k 0+336io 0pf+0w
2.0u 0.0s 0:02.06 100.0% 0+0k 0+368io 0pf+0w
DSTART ENDS
running dstart in single mode
clmextrapol_lapw has generated a new NiO.clmsum
0.0u 0.0s 0:00.00 0.0% 0+0k 0+336io 0pf+0w
2.0u 0.0s 0:02.07 99.5% 0+0k 0+368io 0pf+0w
DSTART ENDS
running dstart in single mode
1.7u 0.0s 0:01.79 99.4% 0+0k 0+352io 0pf+0w
DSTART ENDS
running dstart in single mode
1.7u 0.0s 0:01.78 100.0% 0+0k 0+352io 0pf+0w
DSTART ENDS
running dstart in single mode
1.7u 0.0s 0:01.79 100.0% 0+0k 0+360io 0pf+0w
DSTART ENDS
running dstart in single mode




I am running these calculation by Wien2k 17.1 version compiled in HP laptop
having 8GB RAM and 1 TB harddisk with mkl library with ifort+ cc compiler.


NiO struct file as below:
NiO

F   LATTICE,NONEQUIV.ATOMS:  2 225_Fm-3m

MODE OF CALC=RELA unit=ang

  7.664157  7.664157  7.664157 90.000000 90.000000 90.000000
ATOM   1: X=0.00000000 Y=0.00000000 Z=0.00000000

          MULT= 1          ISPLIT= 2

Ni         NPT=  781  R0=0.00005000 RMT=    2.1100   Z:
28.000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000

                     0.0000000 1.0000000 0.0000000

                     0.0000000 0.0000000 1.0000000

ATOM   2: X=0.50000000 Y=0.50000000 Z=0.50000000

          MULT= 1          ISPLIT= 2

O          NPT=  781  R0=0.00010000 RMT=    1.8100   Z:
8.000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000

                     0.0000000 1.0000000 0.0000000

                     0.0000000 0.0000000 1.0000000

  48      NUMBER OF SYMMETRY OPERATIONS


-- 
Dr. Arvind Kumar
Assistant Professor
Department of Physics
Atma Ram Sanatan Dharma College
(University of Delhi)
Dhaula Kuan, New Delhi-110021
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