[Wien] Problem in volume optimization

[Gavin Abo]

Try a setrmt reduction of 5%.  I didn't run the entire calculation, but 
it seems to start off well with that:

username at computername:~/Desktop$ cd ~/wiendata
username at computername:~/wiendata$ mkdir NiO
username at computername:~/wiendata$ cd NiO
username at computername:~/wiendata/NiO$ makestruct_lapw
...
TITLE :NiO
...
Would you like to enter  Spacegroup or Lattice (S/L)(def=S)? S
SPACE GROUP: (type ENTER or give first LETTER for a list)
give SPACE GROUP as SYMBOL or NUMBER: 225
  Info:  space group is : 225 F Fm-3m -F4;2;3

Units of lattice parameters (Bohr/Angstrom) (b/A) (def=ANG):b
Lattice PARAMETERS as a b c (1 or 3 numbers - if you specify only 1 
number, a cubic system is assumed):
7.664157
ANGLES BETWEEN lattice vectors, as alpha beta gamma (def=90.0 90.0 
90.0):90 90 90
NUMBER INEQUEVALENT ATOMS :2
ATOM  1 (ELEMENT): Ni
POSITION OF ATOM Ni as X,Y,Z (def=0 0 0) :0 0 0
ATOM  2 (ELEMENT): O
POSITION OF ATOM O as X,Y,Z (def=0 0 0) :0.5 0.5 0.5
...
SETTING UP SPHERE RadII:
SPECIFY possible REDUCTION of SPHERE RADII in % (def=0)
5 <- Here is where I sent 5% for setrmt
...
atom  Z   RMT-max   RMT
  1  28.0  1.95   1.95
  2   8.0  1.67   1.67
file    init.struct_setrmt   generated
rerun setrmt ?(y,N) (def=N):
N
The file   init.struct   has been created

   for modifications of your input you can also edit file datastruct and run
   Tmaker / setrmt init -r X    individually

username at computername:~/wiendata/NiO$ cp init.struct NiO.struct
username at computername:~/wiendata/NiO$ init_lapw -b -sp
...
   init_lapw finished ok
username at computername:~/wiendata/NiO$ x optimize
  ********************************************
    GENERATES STRUCT-FILES AND optimize.job
  PLEASE CHOOSE ONE OF THE FOLLOWING FEATURES:

  [1]  VARY VOLUME with CONSTANT RATIO A:B:C
...
1

***************************************************
Using NiO_initial.struct as template.
***************************************************

  NUMBER OF STRUCTURE CHANGES ?
5
  PLEASE ENTER VALUE            1 (IN %)
-8
  PLEASE ENTER VALUE            2 (IN %)
-6
PLEASE ENTER VALUE            3 (IN %)
0
PLEASE ENTER VALUE            4 (IN %)
6
PLEASE ENTER VALUE            5 (IN %)
8
...
  Now run   optimize.job

username at computername:~/wiendata/NiO$ sed -i 's/run_lapw/runsp_lapw/g' 
optimize.job
username at computername:~/wiendata/NiO$ ./optimize.job
running dstart in single mode
DSTART ENDS
7.1u 0.0s 0:07.21 99.7% 0+0k 0+360io 0pf+0w
...
running dstart in single mode
DSTART ENDS
8.0u 0.0s 0:08.04 99.6% 0+0k 0+376io 0pf+0w
0.0u 0.0s 0:00.03 100.0% 0+0k 0+336io 0pf+0w
clmextrapol_lapw has generated a new NiO.clmdn
hup: Command not found.
  LAPW0 END
  LAPW1 END
  LAPW1 END
  LAPW2 END
  LAPW2 END
  CORE  END
  CORE  END
  MIXER END
in cycle 2    ETEST: 0   CTEST: 0
hup: Command not found.
  LAPW0 END
  LAPW1 END
  LAPW1 END
  LAPW2 END
  LAPW2 END
  CORE  END
  CORE  END
  MIXER END
...

I have seen a = 4.169 ang [ 
https://www.researchgate.net/post/How_can_I_calculate_NiO_band_structure_with_Materials_Studio 
].  So it might be that your lattice constant a = 4.056 = 7.664157 bohr 
could be a little too short resulting in the need for a higher setrmt 
reduction to avoid overlapping RMT spheres.

On 5/19/2018 3:48 AM, Arvind Kumar wrote:
> 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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