[Wien] Antiferromagnetic LDA+U calculation error indm file not found

[saurabh singh]

Dear all,

I am doing antiferromagnetic calculation using LDA+U for ZnV2O4 compound
using WIEN2K14.2 version installed in cluster. It has 8 Vanadium atom in
the unit cell. therefore I divide it into two group 4 vanadium atom to V1
spin dn and 4 vanadium atom to V2 spin up. Simple LDA calculation with 512
K points completed with total spin moment in unit cell -0.00015. When I go
for LDA+U calculation I use case.inorb and case.indm file in which i
applied the U on two vanadium atom and used SIC 1. when I use the command
runsp_lapw -orb -cc 0.0001 it stops the calculation with error in
uplapw2.error file as follows

'LAPW2' - can't open unit:
25
 'LAPW2' -        filename:
u0ev.indmc
 'LAPW2' -          status: old          form: formatted.


The struct file, case.inorb file and case.indm file is as follows. please
go through it and kindly let me know where i am doing mistake. In the
wien2k forum it is suggested to copy the case.indm file and keep it with
case.indmc name. I do the same and run the program using runsp_lapw -orb
-cc 0.0001 and have the same problem. If you need any further details
please let me know.


*Struct file*:

zvo

P   LATTICE,NONEQUIV.ATOMS:  5 95
P4322

RELA
 11.248783 11.248783 15.825322 90.000000 90.000000
90.000000
ATOM  -1: X=0.25000000 Y=0.75000000 Z=0.37500000
          MULT= 4          ISPLIT= 8
      -1: X=0.75000000 Y=0.25000000 Z=0.87500000
      -1: X=0.25000000 Y=0.25000000 Z=0.12500000
      -1: X=0.75000000 Y=0.75000000 Z=0.62500000
Zn1        NPT=  781  R0=0.00005000 RMT= 1.99        Z:
30.0
LOCAL ROT MATRIX:    0.0000000-0.7071068-0.7071068
                     0.0000000-0.7071068 0.7071068
                    -1.0000000 0.0000000 0.0000000
ATOM  -2: X=0.75000000 Y=0.50000000 Z=0.25000000
          MULT= 4          ISPLIT= 8
      -2: X=0.25000000 Y=0.50000000 Z=0.75000000
      -2: X=0.50000000 Y=0.75000000 Z=0.00000000
      -2: X=0.50000000 Y=0.25000000 Z=0.50000000
V 1        NPT=  781  R0=0.00005000 RMT= 1.98        Z:
23.0
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
ATOM  -3: X=0.25000000 Y=0.00000000 Z=0.75000000
          MULT= 4          ISPLIT= 8
      -3: X=0.75000000 Y=0.00000000 Z=0.25000000
      -3: X=0.00000000 Y=0.25000000 Z=0.50000000
      -3: X=0.00000000 Y=0.75000000 Z=0.00000000
V 2        NPT=  781  R0=0.00005000 RMT= 1.98        Z:
23.0
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
ATOM  -4: X=0.25000000 Y=0.02000000 Z=0.51110000
          MULT= 8          ISPLIT= 8
      -4: X=0.75000000 Y=0.98000000 Z=0.01110000
      -4: X=0.98000000 Y=0.25000000 Z=0.26110000
      -4: X=0.02000000 Y=0.75000000 Z=0.76110000
      -4: X=0.75000000 Y=0.02000000 Z=0.48890000
      -4: X=0.25000000 Y=0.98000000 Z=0.98890000
      -4: X=0.02000000 Y=0.25000000 Z=0.73890000
      -4: X=0.98000000 Y=0.75000000 Z=0.23890000
O 1        NPT=  781  R0=0.00010000 RMT= 1.71        Z:
8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.48000000 Y=0.75000000 Z=0.76110000
          MULT= 8          ISPLIT= 8
      -5: X=0.52000000 Y=0.25000000 Z=0.26110000
      -5: X=0.25000000 Y=0.48000000 Z=0.51110000
      -5: X=0.75000000 Y=0.52000000 Z=0.01110000
      -5: X=0.52000000 Y=0.75000000 Z=0.23890000
      -5: X=0.48000000 Y=0.25000000 Z=0.73890000
      -5: X=0.75000000 Y=0.48000000 Z=0.48890000
      -5: X=0.25000000 Y=0.52000000 Z=0.98890000
O 2        NPT=  781  R0=0.00010000 RMT= 1.71        Z:
8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
   8      NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
       1
-1 0 0 0.00000000
 0-1 0 0.00000000
 0 0 1 0.50000000
       2
 0-1 0 0.00000000
 1 0 0 0.00000000
 0 0 1 0.75000000
       3
 0 1 0 0.00000000
-1 0 0 0.00000000
 0 0 1 0.25000000
       4
-1 0 0 0.00000000
 0 1 0 0.00000000
 0 0-1 0.00000000
       5
 1 0 0 0.00000000
 0-1 0 0.00000000
 0 0-1 0.50000000
       6
 0 1 0 0.00000000
 1 0 0 0.00000000
 0 0-1 0.25000000
       7
 0-1 0 0.00000000
-1 0 0 0.00000000
 0 0-1 0.75000000
       8


*Case.inorb file for U = 4ev*

  1  2  0                     nmod, natorb, ipr
PRATT  1.0                    BROYD/PRATT, mixing
  2 1 2                          iatom nlorb, lorb
  3 1 2                          iatom nlorb, lorb
  1                              nsic 0..AFM, 1..SIC, 2..HFM
  0.2940 0.00        U J (Ry)   Note: we recommend to use U_eff = U-J and
J=0
  0.2940 0.00        U J (Ry)   Note: we recommend to use U_eff = U-J and
J=0

*Case.indm file for U=4ev*

-9.                      Emin cutoff energy
 2                       number of atoms for which density matrix is
calculated
 2  1  2      index of 1st atom, number of L's, L1
 3  1  2      index of 1st atom, number of L's, L1
 0 0           r-index, (l,s)index





Thanks and regards

Saurabh Singh IIT Mandi
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