[Wien] Never converging

[jadhikari@clarku.edu]

Hello,

We are trying to do the EFG calculation on LiNbO3 with 1000 kpoints,
RK=7.00, GGA.

We could never move to the lapw2cpara step, as it is stuck in lapw1cpara.
Below are the input files-
_____________________________________________________
WFFIL        (WFPRI, SUPWF)
  7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT)
  0.30    5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
 0    0.30      0.000 CONT 1
 0   -4.00      0.005 STOP 1
 1   -2.21      0.010 CONT 1
 1    0.30      0.000 CONT 1
 2    0.30      0.010 CONT 1
  0.30    2  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
 0    0.30      0.000 CONT 1
 0   -3.50      0.005 STOP 1
  0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
 0   -1.55      0.010 CONT 1
 0    0.30      0.000 CONT 1
 1    0.30      0.000 CONT 1
K-VECTORS FROM UNIT:4   -9.0       2.0      emin/emax window
END
________________________________________________________

#!/bin/sh
#PBS -l nodes=2:ppn=2:myrinet
#PBS -j oe
cd /home/lsmith/nba
rm -f .machines
awk '{print "1:"$1}' $PBS_NODEFILE >; .machines
echo "granularity:1" >;>; .machines

/usr/opt/WIEN2k/run_lapw -p
__________________________________________________________

Lithium Niobate
R   LATTICE,NONEQUIV.ATOMS:  3161_R3c
MODE OF CALC=RELA unit=ang
  9.728862  9.728862 26.197473 90.000000 90.000000120.000000
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 2          ISPLIT= 4
      -1: X=0.50000000 Y=0.50000000 Z=0.50000000
Nb         NPT=  781  R0=0.00010000 RMT=    1.5400   Z: 41.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.00000000 Y=0.00000000 Z=0.28290000
          MULT= 6          ISPLIT= 8
      -2: X=0.00000000 Y=0.28290000 Z=0.00000000
      -2: X=0.50000000 Y=0.78290000 Z=0.50000000
      -2: X=0.28290000 Y=0.00000000 Z=0.00000000
      -2: X=0.78290000 Y=0.50000000 Z=0.50000000
      -2: X=0.50000000 Y=0.50000000 Z=0.78290000
Li         NPT=  781  R0=0.00010000 RMT=    1.3700   Z:  3.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.29540001 Y=0.34460000 Z=0.56470000
          MULT= 6          ISPLIT= 8
      -3: X=0.34460000 Y=0.56470000 Z=0.29540001
      -3: X=0.79540001 Y=0.06470000 Z=0.84460000
      -3: X=0.56470000 Y=0.29540001 Z=0.34460000
      -3: X=0.06470000 Y=0.84460000 Z=0.79540001
      -3: X=0.84460000 Y=0.79540001 Z=0.06470000
O          NPT=  781  R0=0.00010000 RMT=    1.2000   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
   6      NUMBER OF SYMMETRY OPERATIONS
 0 1 0 0.00000000
 0 0 1 0.00000000
 1 0 0 0.00000000
       1
 0 0 1 0.00000000
 1 0 0 0.00000000
 0 1 0 0.00000000
       2
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
       3
 0 0 1 0.50000000
 0 1 0 0.50000000
 1 0 0 0.50000000
       4
 0 1 0 0.50000000
 1 0 0 0.50000000
 0 0 1 0.50000000
       5
 1 0 0 0.50000000
 0 0 1 0.50000000
 0 1 0 0.50000000
       6
We would be very grateful for your suggestions.
Thanking you.

Sincerely.
Subin Adhikari
Clark University