version is wien2k_09.2 on a cluster with Centos 5.4. Any
suggestions will be appreciated.
Thank you in advance.
Best,
--
Bin Shao
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: binshao1118 at gmail.com
-- next part
from the spin (orbit) contribution can be get by setting RINDEX=3 LSINDEX=3
(RINDEX=3 LSINDEX=5).
Any suggestions will be appriciate. Thank you in advance.
Best regards,
--
Bin Shao
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email
---
--
Bin Shao
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: binshao1118 at gmail.com
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,
--
Bin Shao
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: binshao1118 at gmail.com
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Bin Shao wrote:
Dear wien2k users,
I am running wien version 9.2 on a machine of type cluster with operating
system Centos 5.4, fortran compiler ifort and math libraries intel mkl.
The purpose of my calculations in to get the magnetic property of Fe doped
Zn. I generate the structure
/wien
--
Bin Shao
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: binshao1118 at gmail.com
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Attachment is the diagram of the pure Zn's DOS.
On Thu, May 27, 2010 at 9:06 AM, Bin Shao binshao1118 at gmail.com wrote:
Dear wien2k users,
I am running wien version 9.2 on a machine of type cluster with operating
system Centos 5.4, fortran compiler ifort and math libraries intel mkl
the case.scf file shows the process of
self-consistent of one structure. However, there should not be such a huge
difference between the two files of the force on the same atom.
Any suggestion will be appriciated. Thank you in advanced!
Best regards,
--
Bin Shao
College of Information Technical
at theochem.tuwien.ac.at
-
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--
Bin Shao
College of Information Technical Science, Nankai University
94 Weijin
--
How can I remove this error?
Thank you in advance.
Best regards,
--
Bin Shao
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: binshao1118 at gmail.com
-- next part --
An HTML
--
Best regards,
--
Bin Shao
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: binshao1118 at gmail.com
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with the two directions in case.inso.
Am 12.10.2010 05:24, schrieb Bin Shao:
Dear all,
I intend to calculate the MAE of hcp Co with force theorem. After the
nosoc scf calculation, I add the soc non-selfconsistently with the
directions of M || c and M || a,
respectively. I use the initso_lapw
only
lapwso/lapw2 with the two directions in case.inso.
Am 12.10.2010 05:24, schrieb Bin Shao:
Dear all,
I intend to calculate the MAE of hcp Co with force theorem. After the
nosoc scf calculation, I add the soc non-selfconsistently with the
directions of M || c and M || a,
respectively
enormous k-meshes to get anything meaningful (and LDA/GGA is wrong anyway
?). Check literature.
Am 13.10.2010 10:27, schrieb Bin Shao:
Dear Prof. Peter Blaha,
With your suggestion, I recalculate the hcp Co in P1 symmetry with
experiment parameters, and the k-mesh is 40x40x24. Then I get
-meshes to get anything meaningful (and LDA/GGA is wrong anyway
?). Check literature.
Am 13.10.2010 10:27, schrieb Bin Shao:
Dear Prof. Peter Blaha,
With your suggestion, I recalculate the hcp Co in P1 symmetry with
experiment parameters, and the k-mesh is 40x40x24. Then I get the energy
into case.in*c?
Thank you in advance!
Best regards,
--
Bin Shao, Ph.D. Candidate
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: binshao1118 at gmail.com
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Bin Shao:
Dear all,
I intend to initialize a complex calculation by using init_lapw, but I
have no idea how to make it for the information in init_lapw -h do not
mention option about complex
calculation (e.g. -c), or I just need to initialize a normal calculation
and then copy the case.in http
comments, thank you in advanced!
Best regards,
--
Bin Shao, Ph.D. Candidate
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: binshao1118 at gmail.com
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novakp at fzu.cz wrote:
Dear Bin Shao,
we did implement the torque method in WIEN2k some years ago, but after
gaining some experience we stopped using it. The problem is that the
conception is not quite correct: when s-o coupling is strong and
magnetization is in a general direction, spin
another. I have
check the references and found a method called state-tracking to avoid this.
So here is my question, how does the wien2k code obtain the SUM of
EIGENVALUE in lapw2 to avoid the problem mentioned above? Please give me
some comments, thank you in advanced!
Best regards,
--
Bin Shao
integration methods like TETRA or TEMP(S)
( and not the primitive root-sampling which you attempt) will
lead to partial occupations of those states.
For sure, SO can change the occupation of some states and I don't see
anything bad by that.
Am 10.12.2010 08:25, schrieb Bin Shao:
Dear all
right?
On Fri, Dec 10, 2010 at 5:41 PM, Peter Blaha
pblaha at theochem.tuwien.ac.atwrote:
The weight files as well as the help files (option -help) contain the
integration weights
for each k-point and eigenvalue.
Am 10.12.2010 09:30, schrieb Bin Shao:
Dear Prof. Peter Blaha,
Thank you
= 0.1875000
BAND# 7 E= 0.61914 WEIGHT= 0.1875000
BAND# 8 E= 0.64556 WEIGHT= 0.1875000
BAND# 9 E= 1.09991 WEIGHT=-0.029
BAND# 10 E= 1.09991 WEIGHT=-0.029
Am 10.12.2010 14:16, schrieb Bin Shao:
Dear Prof. Peter Blaha,
Thank you for your suggestion!
I check the help
are
different. Why?
Please give me some comments, thank you in advanced!
Best,
--
Bin Shao, Ph.D. Candidate
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: binshao1118 at gmail.com
-- next part --
An HTML
excuting
exec
~/XCrySDen/bin/wn_readbakgen bakgen.def.
So if I use the XCrySDen without calling the wien2k command, which kind of
data did the program need to plot fermi surface?
Thank you in advanced!
Best regards,
--
Bin Shao, Ph.D. Candidate
College of Information Technical Science, Nankai
need to adjust it.
The error in wn_readbakgen is probaly a follow-up error (unless you do not
have
case.outputkgen).
Am 18.11.2010 03:03, schrieb Bin Shao:
Dear all,
I intended to plot the fermi surface by using XCrySDen. First I searched
the maillist and found some suggestions
I save
-orbit coupling?
Thank you in advanced!
Best regards,
--
Bin Shao, Ph.D. Candidate
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: binshao1118 at gmail.com
-- next part --
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according to the globe
axis, am i right?
I wander how to get the projected DOS according to the local axis. Please
give me some suggestions, thank you in advanced!
Best regards,
--
Bin Shao, Ph.D. Candidate
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin
. If not, which file?
Thank you very much!
Best
--
Bin Shao, Ph.D. Candidate
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: bshao at mail.nankai.edu.cn
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--
Bin Shao, Ph.D. Candidate
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: bshao at mail.nankai.edu.cn
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x lapwdm -up -p -so -c (add atom A to case.indmc)
x lapwdm -dn -p -so -c
On Wed, Oct 26, 2011 at 9:55 PM, Bin Shao binshao1118 at gmail.com wrote:
Dear Stefaan,
Thank you for your replying.
Actually, I intend to calculate the magnetic anisotropy energy (mae) with
force theorem, so I need
the new job (nonscf) to a different nodes?
Thank you in advanced. Any suggestion will be appreciated!
Best regards,
--
Bin Shao, Ph.D. Candidate
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: bshao at mail.nankai.edu.cn
you have to do is modify your PBS script and create instead of
the .machines file the .processes file.
Just examine an existing file, its content should be clear from that.
Am 08.11.2011 12:07, schrieb Bin Shao:
Dear all,
I use PBS system to submit jobs to a cluster with the K-point
with lapwdm.
Am 05.01.2012 15:53, schrieb Bin Shao:
Dear all,
I intend to calculate the orbital moment and MAE by using Force theorem.
First I did a self-consistent calculation then did the non-scf calculation
with different magnetization
directions by using the commands as following.
x lapwso
Dear all,
how to kill wien2k job instantly under pbs queuing system? The processes
will stay on the computer, through the job has already been killed by the
command of pbs system.
Best,
--
Bin Shao, Ph.D. Candidate
College of Information Technical Science, Nankai University
94 Weijin Rd
2 19:52:07 CST 2012 (x) lapw2 -c -dn -p
(If more information is needed, I will provide.)
Best,
--
Bin Shao, Ph.D. Candidate
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist
of unoccupied states. So how to
output all the eigenvalues of all the states in the case.helpXXX?
Best,
Bin
--
Bin Shao
Postdoc
Department of Physics, Tsinghua University
Beijing 100084, P. R. China
Email: binshao1...@gmail.com
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think, you need the help files.
On 08/04/2015 09:22 AM, Bin Shao wrote:
Dear all,
I intend to get the eigenvalues of a particular k-point, so after the
scf calculation, I used the command x lapw2 -up/dn -soc -c -p
-help_files to get case.helpXXX.
However, the case.helpXXX files I got just
-1.25454263E-07 -1.55945590E-08 -5.68524961E-08 -2.64274454E-08
5.79105531E-01 0.E+00
--
Best,
Bin
On Fri, Jul 17, 2015 at 8:41 PM, Bin Shao binshao1...@gmail.com wrote:
Dear
Dear all,
I intend to calculated the split of f-band in the external magnetic field.
Normally, the Hubbard U should be applied to the f-orbital. So how to
achieve LDA+U and the external magnetic field in a single scf calculation?
Best,
Bin
--
Bin Shao
Postdoc
Department of Physics, Tsinghua
@zeus.theochem.tuwien.ac.at/index.html
--
Bin Shao
Postdoc
Department of Physics, Tsinghua University
Beijing 100084, P. R. China
Email: binshao1...@gmail.com
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)?
The calculation got a magnetic solution with 7 muB and the dmat was from a
GGA+SOC.
I usually use the magnetic field only together with l=0.
what's the meaning of l? the quantum number of angular moment?
--
Bin Shao
Postdoc
Department of Physics, Tsinghua University
Beijing 100084, P. R. China
Email
Dear Laurence Marks
Thank you for your reply!
Best,
Bin
On Mon, Aug 3, 2015 at 8:58 AM, Laurence Marks l-ma...@northwestern.edu
wrote:
Laurence Marks
--
Bin Shao
Postdoc
Department of Physics, Tsinghua University
Beijing 100084, P. R. China
Email: binshao1...@gmail.com
BTW, the spin-orbit coupling was included in the calculation.
Best,
Bin
On Fri, Jul 31, 2015 at 4:20 PM, Bin Shao binshao1...@gmail.com wrote:
Dear Gavin Abo,
Thank you for your reply. The previous post is very helpful.
But I am confused about the occupation number in my dmat files
sure how to connect these two things, the magnetic field and
crystal field.
Best,
Bin
On Fri, Aug 7, 2015 at 6:35 AM, pieper pie...@ifp.tuwien.ac.at wrote:
Dear Bin Shao,
unfortunately I am travelling and won't be able to contribute during the
next days. I am looking forward to comments from
Dear all,
I made calculations of a compound with Er^3+(4f^11 5d^0 6s^0, ground state
S=3/2, L=6, J=15/2) doping under an external magnetic field. I got the
corresponding occupation of Er^3+ with 7 electrons in majority spin and 4
electrons in minority spin. With soc including, I got eigenvalues
a vanishing trace, the
zero is at B=0 and the center stays there.
Best regards,
Martin Pieper
---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564
Am 06.08.2015 04:55, schrieb Bin Shao:
Dear all,
I
Dear Prof. P.Blaha,
Thank you very much!
Best,
Bin Shao
On Thu, Jul 16, 2015 at 5:36 PM, Peter Blaha pbl...@theochem.tuwien.ac.at
wrote:
In an GGA+U calculation you can manipulate case.dmatup/dn and specify
occupations as you like. (Note, this will most likely also involve
off-diagonal
Dear Prof. Plaha,
Thank you for the paper!
Best,
Bin
On Mon, Aug 24, 2015 at 2:00 PM, Peter Blaha pbl...@theochem.tuwien.ac.at
wrote:
Von: nov...@fzu.cz
Datum: 07.08.2015 09:30
Dear Bin Shao,
we routinely calculate rare-earth magnetism in oxides and fluorides using
combination
that be the same? What is
the right way to do GGA+U+SOC calculation?
Best,
Bin Shao
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