[Wien] problem for running ZnO

[swarup saha]

Dear wien2k users,


                         I'm using WIEN2k_04 for calculating dos and band
for ZnO.  The structure file for ZnO
   ZnO
H   LATTICE,NONEQUIV.ATOMS:  2186_P63mc
MODE OF CALC=RELA unit=ang
  6.132164  6.132164  9.839808 90.000000 90.000000120.000000
ATOM  -1: X=0.33333333 Y=0.66666667 Z=0.00000000
          MULT= 2          ISPLIT= 4
      -1: X=0.66666666 Y=0.33333333 Z=0.50000000
Zn         NPT=  781  R0=0.00010000 RMT=    2.3500   Z: 30.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.33333333 Y=0.66666667 Z=0.38000000
          MULT= 2          ISPLIT= 4
      -2: X=0.66666666 Y=0.33333333 Z=0.88000000
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
  12      NUMBER OF SYMMETRY OPERATIONS
-1 1 0 0.0000000
-1 0 0 0.0000000
 0 0 1 0.0000000
       1
-1 1 0 0.0000000
 0 1 0 0.0000000
 0 0 1 0.0000000
       2
 0-1 0 0.0000000
"ZnO.struct" 67L, 1816C                                       1,1
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  using this file i done the init_lapw . All the process here done very
smoothly but when i am runing the lapw  then the programme stoped in 1st
iteration.



     in ZnO.scf2 files last part

:CHA002: TOTAL CHARGE INSIDE SPHERE   2 =    13.539605
:PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
:QTL002: 2.503611.0327 0.0029 0.0003 2.2735 8.7592 0.0000 0.0007 0.0012
0.0011 0.0000 0.0000
        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low
E-f-low
:EPL002:  0.9989 -1.1788    0.1120 -1.1725    0.0000 10.0000    0.0000
10.0000
        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
:EPH002:  1.5047  0.0397   10.9208 -0.0085    0.0029 -0.0003    0.0003
0.0303
:VZZ002: EFG INSIDE SPHERE   2 =   262.034225      UP TO R =   1.20000


:CHA  : TOTAL CHARGE INSIDE UNIT CELL =      36.000000


:SUM  : SUM OF EIGENVALUES =             -5.680027






   QTL-B VALUE .EQ.  643.24258   !!! Check for ghostbands,   EIGENVALUES
BELOW XX messages or adjust your Energy-parameters   or use -in1new switch
!!!


ing run_lapw then after lapw0 and lapw1 programme stoped for 1st iteration.
there are some information abut  error .

  In ZnO.scf2 file  in the last part





    :CHA002: TOTAL CHARGE INSIDE SPHERE   2 =    13.539605
:PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
:QTL002: 2.503611.0327 0.0029 0.0003 2.2735 8.7592 0.0000 0.0007 0.0012
0.0011 0.0000 0.0000
        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low
E-f-low
:EPL002:  0.9989 -1.1788    0.1120 -1.1725    0.0000 10.0000    0.0000
10.0000
        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
:EPH002:  1.5047  0.0397   10.9208 -0.0085    0.0029 -0.0003    0.0003
0.0303
:VZZ002: EFG INSIDE SPHERE   2 =   262.034225      UP TO R =   1.20000


:CHA  : TOTAL CHARGE INSIDE UNIT CELL =      36.000000


:SUM  : SUM OF EIGENVALUES =             -5.680027






   QTL-B VALUE .EQ.  643.24258   !!! Check for ghostbands,   EIGENVALUES
BELOW XX messages or adjust your Energy-parameters   or use -in1new switch
!!!


    I change the energy values in  ZnO.in1c  but  problem is not solved .
Even i am not figure out what  are the other change required for this
problem. what parameter i have to change  any kind of  change is required
in  the other files . Is the atom position is   right in structure file.



   Any kind of suggestion is highly appreciated.




     with best regards,
             Swarup Saha
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