[Wien] Problem in volume optimization

[Fecher, Gerhard]

NN error ==> RMT to big
See recent post few days ago

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Arvind Kumar [arvindkumar at arsd.du.ac.in]
Gesendet: Samstag, 19. Mai 2018 11:48
An: wien at zeus.theochem.tuwien.ac.at
Betreff: [Wien] Problem in volume optimization

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