/reg_user/updates/), there
are weight-errors for spin-polarization in SRC_qtl of Wien2k 11.1. This was
fixed in 12.1. Maybe this is the cause of the error.
On 8/31/2012 7:24 AM, Yunguo Li wrote:
Dear Wien2k users and experts,
I am using wien2k_11.1, to calculate DOS and XAS, Now I have finished
.
On 9/4/2012 8:33 AM, Yunguo Li wrote:
Dear Gavin,
I have downloaded wien2k_12.1. After compilation, I found the *para (like
lapw2para) scripts can not be found. They can not generated. Do you know the
reason for my problem?
Thanks.
LI
On Aug 31, 2012, at 6:48 PM, Gavin Abo wrote:
According
Dear Wien2k users and experts,
I am using wien2k_11.1, to calculate DOS and XAS, Now I have finished spin
polarized scf calculation. My system is GaN with 32 atoms in a supercell.
I have a problem when plotting DOS.
I can calculate partial charges by command: x lapw2 -qtl -c -up, and edit the
Dear support,
- I am running wien version WIEN2k_11.1 (Release 14/6/2011).
- The purpose of my calculations is to calculate XAS, firstly I am running SCF,
I considered ferromagnetic calculation.
- I am running this case using this sbatch script:
#!/bin/bash
#SBATCH -A matter4
#SBATCH -J tst
of Materials Science and Engineering
Northwestern University
www.numis.northwestern.eduhttp://www.numis.northwestern.edu/ 1-847-491-3996
Research is to see what everybody else has seen, and to think what nobody else
has thought
Albert Szent-Gyorgi
On Aug 16, 2012 7:47 AM, Yunguo Li yunguo
Dear Peter,
Thanks for your kind reply. i am sorry. I am a new user and no one has
experience in my group.
I have 32 atoms in my system. Now I initiate the input using init_lapw command
by hand, and choose separation energy to be -8 Ry. The initialization is
successful.
I have changed the
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