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--- On Sat, 3/16/13, f.tran at pci.uzh.ch f.tran at pci.uzh.ch wrote:
From: f.tran at pci.uzh.ch f.t...@pci.uzh.ch
Subject: Re: [Wien] x kgen -hf
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
List-Post: wien@zeus.theochem.tuwien.ac.at
Date
-hf only means that in addition case.outputkgenhf is generated. The other files
are not changed.
F. Tran
-wien-bounces at zeus.theochem.tuwien.ac.at wrote: -
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
From: Saeid Jalali
Sent by: wien-bounces at
://www.ui.ac.ir
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
--- On Sat, 3/16/13, f.tran at pci.uzh.ch f.tran at pci.uzh.ch wrote:
From: f.tran at pci.uzh.ch f.t...@pci.uzh.ch
Subject: [Wien] x kgen -hf
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
List-Post
Hi,
I would need your files case.struct, case.klist_ibz, case.klist_fbz and
case.outputkgenhf to see what is the problem.
F. Tran
-wien-bounces at zeus.theochem.tuwien.ac.at wrote: -
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
From: Saeid Jalali
Sent by:
at pci.uzh.ch f.t...@pci.uzh.ch
Subject: [Wien] runsp_lapw -hf -p
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
List-Post: wien@zeus.theochem.tuwien.ac.at
Date: Thursday, March 14, 2013, 5:29 AM
Hi,
I would need your files case.struct, case.klist_ibz, case.klist_fbz
No, you can not use run_lapw before LDA+U. runsp_lapw needs case.clmup/dn,
which are not generated by run_lapw. In general, it's not a good idea to do
spin-polarized and non-spin-polarized calculations in the same directory.
Also, LDA+U is implemented only with runsp_lapw.
F. Tran
MBJGGA (MBJLDA) means that GGA (LDA) is used for the correlation. MBJ is used
for exchange.
-wien-bounces at zeus.theochem.tuwien.ac.at wrote: -
To: wien at zeus.theochem.tuwien.ac.at wien at zeus.theochem.tuwien.ac.at
From: Sahra Sahraii
Sent by: wien-bounces at
Hi,
sphalerite and zinc blende are two different names for the same structure (B3).
It's like rock salt and sodium chloride which are the same (B1).
F. Tran
-wien-bounces at zeus.theochem.tuwien.ac.at wrote: -
To: wien at zeus.theochem.tuwien.ac.at wien at zeus.theochem.tuwien.ac.at
11 can not be the number of occupied bands. Search for :BAN in case.scf
and then you can see how many bands are occupied (the last column is the
occupancy).
Furthermore, your system (Bi2Sr2CaCu2O8) looks maybe too big for hybrid
calculations.
I don't know what computer ressources you have, but
No. The number of occupied (fully or partially) bands is 80. The occupied bands
from 1 to 69 are not printed in case.scf.
So, don't use less than 81 for nband (for safety I would not use less than,
let's say, 83).
But again, I really doubt that your computational ressources (and patience) are
You can have a look at these papers:
http://prb.aps.org/abstract/PRB/v84/i4/e045115
http://prb.aps.org/abstract/PRB/v85/i15/e155208
-wien-bounces at zeus.theochem.tuwien.ac.at wrote: -
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
From: Rolando Larico Mamani
Sent
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