[Wien] problem with TiO2 2x1x1 supercell with one N doping

[xn22 at drexel.edu]

Hi Yushan and other WIEN users:

I am experieced problem with TiO2 2x1x1 supercell
with one N doping. I construct the *struct file
as TiNO.struct_init. After running init_lapw wien
suggested me to use TiNO.struct_wien. But it failed
with dstart since wein can't find symmtry operator
for two identical atoms (-7) as wien suggested. So
I seperated those two atoms as non-identical as in
file TiNO.struct. In this case wein generated the
initial charge density for my running. But
unfortunately this running crash at lapw1 with error
message of 'zphtrf' - ZPHTR4 aborted unsuccessfully.

I tried increasing NAMT(NAMTIT) to 6000 and HB=362
which is the maxiam number I can set per my computer
memory. But it still crashed at lapw1 with the same
error message with small NAMT(NAMTIT)=3900 and HB=32.

I think something must be wrong with *struct or my
computer couldn't handle this calculation.

I attach those three *struct files and also *inst
for you to check out what's wrong with my setting.

Thanks for your time.


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