of
Z=Z(W)+1,2,3,...
Am 12.12.2013 00:56, schrieb Hena Das:
Dear All,
Using Virtual Crystal Approximation I am trying to do total energy
calculation by varying occupancy of 5d level of W^+6 ion.
I did a normal initialization first, and afterwards changed Z in case.struct
and case.in2
, but still getting
the same error.
Please help me to solve this problem.
Thank you.
Best regards,
Hena Das
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Another unrelated problem: during init_lapw, lstart complains about the
values of R0 in case.struct. You have to regenerate case.struct, such that
the values of R0 (they are set automatically) are ok. The values of R0
should never be set manually.
On Wed, 27 Jun 2012, Hena Das wrote:
@Robert: Yes I
, Hena Das wrote:
Thank you for the solution, it is working now.
From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at
zeus.theochem.tuwien.ac.at] on behalf of tran at theochem.tuwien.ac.at [tran
at theochem.tuwien.ac.at]
Sent: Wednesday
Laskowski
[rol...@theochem.tuwien.ac.at]
Sent: Tuesday, June 26, 2012 6:05 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Problem in LDA+U calculation
do you have correct dmats up/dn ?
Robert
On Tuesday, June 26, 2012 20:58:11 Hena Das wrote:
Hi Robert,
Thank you for your suggestion. I
script of Wienncm has to be
modified.
But just in case, you can also try this:
replace
1 2 3 2
2 2 3 2
by
1 2 2 3
2 2 2 3
in case.indmc and case.inorb
F. Tran
On 25.06.2012 17:45, Hena Das wrote:
I am doing a scf calculation for a particular non-collinear spin
configuration. A am
Subject: Re: [Wien] Problem in LDA+U calculation
Maybe you can send also the struct file such that I can try.
On Wed, 27 Jun 2012, Hena Das wrote:
@Robert: Yes I used Wien2k orb executables.
@Tran: I followed your suggestion and tried to do the same in Wien2k. The
same error appeared even
25 June 2012 22:07:52 Hena Das wrote:
Yes, I am using Wienncm code.
From: wien-bounces at zeus.theochem.tuwien.ac.at
[wien-bounces at zeus.theochem.tuwien.ac.at] on behalf of
tran at theochem.tuwien.ac.at [tran at theochem.tuwien.ac.at] Sent: Monday
Dear All,
I am doing a scf calculation for a particular non-collinear spin configuration.
A am using LDA+U method. When I use the following case.inorb and case.indmc
files:
case.inorb
1 3 0 nmod, natorb, ipr
PRATT 1.0BROYD/PRATT, mixing
1 1 3
2 1
the atomic sphere.
So unless you can convince me that you have a physically sensible
system, I don't know if I should debug this ...
Am 25.06.2012 17:45, schrieb Hena Das:
Dear All,
I am doing a scf calculation for a particular non-collinear spin
configuration. A am using LDA+U method. When I
, schrieb Hena Das:
Dear All,
I am doing a scf calculation for a particular non-collinear spin
configuration. A am using LDA+U method. When I use the following
case.inorb and case.indmc files:
case.inorb
1 3 0 nmod, natorb, ipr
PRATT 1.0
, schrieb Hena Das:
Dear Prof. Peter Blaha,
Yes for lanthanides, the 5d states are delocalized and situated at the
conduction region. I just want to vary the hybridization between O-p states
and 5d states by giving a rigid sift of the 5d states away from the fermi
level. In order to do so I
-parallelization, but you can only do
k-parallelization.
Am 17.05.2012 19:22, schrieb Hena Das:
Hi Lyudmila Dobysheva,
lapw1 has created some of the files, such as .processes, .machine1,
.machine2, lapw*.def, lapw1.error, script. However .machine1 and .machine2
files are empty, which
for WIEN2k users
Subject: Re: [Wien] Wienncm
On 11.05.2012 22:12, Hena Das wrote:
(2) In lapw1.error:
** Error in Parallel LAPW1
** LAPW1 STOPPED at Fri May 11 11:51:59 EDT 2012
On 14.05.2012 20:19, Hena Das wrote:
I tried to do without -p option, i.e serial run, it works perfect.
I
:12, Hena Das wrote:
(2) In lapw1.error:
** Error in Parallel LAPW1
** LAPW1 STOPPED at Fri May 11 11:51:59 EDT 2012
On 14.05.2012 20:19, Hena Das wrote:
I tried to do without -p option, i.e serial run, it works perfect.
I think the problem is in parallel run
Dear Hena Das,
1. Can you make
error.
Please help me to resolve this issue.
Thank you,
Hena Das
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Dear Prof. Peter Blaha,
Thank you for your prompt reply. Now I am using Wien2k, I do not have the
source code for Wienncm. Is there a different passward required to download the
source code of Wiencnm (We have the passward for Wien2k).
Regards,
Hena Das
Dear Wien2k developers and users,
My aim is to do a total energy calculation for a particular non-collinear spin
arrangement including spin-orbit interaction. Can you please tell me how to
input the initial non-collinear spin arrangement? Do I need to use Wienncm?
Thank you.
Hena Das
solution is to copy case.struct to case.ksym and then run: x kgen -so
However, I am not sure which case.struct file should be used, the origin one?
or the structure with SOC? or both are OK?
On Thu, Apr 12, 2012 at 11:40 PM, Hena Das hd249 at cornell.edumailto:hd249
at cornell.edu wrote:
Dear
directory, but ended up with the same error.
Please help me to solve this problem.
Thank you in advance.
Regards,
Hena Das
Status: Research Associate
Institution: Cornell University
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