Dear all
I am trying to simulate Cu2ZnSnS4 structure. I have done the initialization
and scf run. Now in property calculation i calculated the DOS. However
during optical property calculation i am getting error of "Cannot allocate
array - overflow on array size calculation".
I have used K points e
Dear Prof Blaha and WIEN2k users,
During OPTIC run I am having problem. I could not
understand the source of it from userguide and also the previous mailing
list so I decided to put it in mailing list. Hopefully you can help me
solving this.
I want to obta
Dear Prof Blaha & WIEN2k Users,
I was doing XMCD calculation using OPTIC in
Wien12.1. So for that I made a small test system and carried out
calculation. Which ran successfully. But when I chose a bigger system, it
fails. I used the same job file, same case.inop.
I don't know where the problem is. I never ran anything else than the
test example (bcc Fe).
If you send me your struct file to my private email (if necessary with
some magnetic information (FM,AFM) I'm willing to look into the problem.
Regards
On 03/20/2013 10:34 AM, prasenjit roy wrote:
> De
Is this with WIEN2k_13 or WIEN2k_16 ??
If it is WIEN2k_16, I'd need your struct file (sent to my private email).
Regards
On 12/27/2016 02:46 PM, GOUTAM KUMAR GUPTA wrote:
Dear all
I am trying to simulate Cu2ZnSnS4 structure. I have done the
initialization and scf run. Now in property calcula
I am using WIEN2k_13.
On Wed, Dec 28, 2016 at 3:30 PM, Peter Blaha
wrote:
> Is this with WIEN2k_13 or WIEN2k_16 ??
>
> If it is WIEN2k_16, I'd need your struct file (sent to my private email).
>
> Regards
>
>
> On 12/27/2016 02:46 PM, GOUTAM KUMAR GUPTA wrote:
>
>> Dear all
>>
>> I am trying to
I cannot reproduce the problem.
With my optic it runs smoothly and shows "normal"
kmin,kmax -12 -12 -22 12 12
22
Ypu should upgrade to wien2k_16
On 12/28/2016 11:54 AM, GOUTAM KUMAR GUPTA wrote:
I am using WIEN2k_13.
On Wed, Dec 28, 2016 at
I could debug the problem with XMCD for large cells.
There were (at least) 2 severe bugs:
In subroutine sph-UPcor.frcchange the allocation of
NCG1(22) --> ncg1(nat)
(this was the reason that one could run only cases up to 22 atoms).
In subroutine mmatcv.f there was another p
Dear Prof Blaha,
Thank you very much for your reply and debugging the
problem in this case. As you rightly suggested, I made the changes in the
files sph-UPcor.frc and mmatcv.f. And compiled the whole package with an
extra "-C" tag. It showed there were a problem in creating
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