[Wien] error in the optimization process

[GOUTAM KUMAR GUPTA]

Dear wien2k users,

I am using the ZnO hexagonal struct file whose lattice parameter are

H   LATTICE,NONEQUIV.ATOMS:
2
MODE OF CALC=RELA unit=ang

 3.25  3.25  5.2  90.000000 90.000000120.000000
ATOM  -1: X=0.33333333 Y=0.66666667
Z=0.00000000
          MULT= 2          ISPLIT=
4
ATOM  -1:X= 0.66666667 Y=0.33333333
Z=0.50000000
Zn         NPT=  781  R0=0.00005000 RMT=    1.9500   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=0.38130000
          MULT= 2          ISPLIT=
4
ATOM  -2:X= 0.66666667 Y=0.33333333
Z=0.88130000
O          NPT=  781  R0=0.00010000 RMT=    1.6800   Z:
8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000
0.0000000
                     0.0000000 1.0000000
0.0000000
                     0.0000000 0.0000000 1.0000000

in the next steps, we initialize the struct file and run the scf, upto this
moment there is no change in the struct file and no error occur. but when
we initialize the optimization process by varies the lattice parameter in
the following order (% wise)
-10
-5
0
5
10
we found the error like this

ERROR status in test_coa_-10.0
>   stop error

NN - Error
 LAPW0 END
clmextrapol_lapw has generated a new test.clmsum
0.040u 0.032s 0:00.08 87.5%	0+0k 0+0io 0pf+0w
3.524u 0.048s 0:03.59 99.1%	0+0k 0+0io 0pf+0w
DSTART ENDS
running dstart in single mode
3.516u 0.064s 0:03.70 96.4%	0+0k 0+0io 0pf+0w
DSTART ENDS

after this process the lattice parameter of the
case.struct file also changes

as per my knowledge for this error we need to change
the RMT value but my doubt are
1.why lattice parameter are changing in the case.struct file
 after occuring the error?
2. how lattice parameter in case.struct file is changing?
3. What is correct way to change the rmt? either we need
to change the rmt value in the modified case.struct file or
first modify the case.struct file with intial lattice
 parameters and then change the rmt value.

4. how the case_initial.struct file is modified in the
optimization  process? because it remains same after occuring the error

5. So suppose we have modified the case.struct file and do the optimization

so in this way we have two option to use the struct file

1.case.struct

2.case_initial.struct

by default case_initial.struct file is selected but we are changing

in the case.struct file.

which file will be used for optimization process and other properties
calculation??


Thanks

*Goutam Kumar Gupta*
*Mob:8561995547*
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