[Wien] errors in lapwso

2010-05-04 Thread Bin Shao
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

[Wien] How to calculate orbital moment and HFF?

2010-05-06 Thread Bin Shao
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

[Wien] How to calculate orbital moment and HFF?

2010-05-06 Thread Bin Shao
--- -- 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 attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments

[Wien] Magnetism of dilute alloys

2010-05-14 Thread Bin Shao
, -- 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 attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments

[Wien] Magnetism of dilute alloys

2010-05-14 Thread Bin Shao
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] Magnetism of dilute alloys

2010-05-19 Thread Bin Shao
/wien -- 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 attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien

[Wien] d-electron of pure Zn

2010-05-27 Thread Bin Shao
the peak to -10 eV. Any suggestion will be appreciated, 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

[Wien] d-electron of pure Zn

2010-05-28 Thread Bin Shao
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

[Wien] mini. position

2010-06-26 Thread Bin Shao
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

[Wien] mini. position

2010-06-28 Thread Bin Shao
at theochem.tuwien.ac.at - ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Bin Shao College of Information Technical Science, Nankai University 94 Weijin

[Wien] errors in lapwso

2010-04-26 Thread Bin Shao
-- 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

[Wien] errors in lapwso

2010-04-30 Thread Bin Shao
-- 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 attachment was scrubbed... URL: http

[Wien] MAE of Co hcp

2010-10-12 Thread Bin Shao
to provide some more input files? Any suggestion will be appriciated, 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 -- next

[Wien] MAE of Co hcp

2010-10-12 Thread Bin Shao
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

[Wien] MAE of Co hcp

2010-10-13 Thread Bin Shao
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

[Wien] MAE of Co hcp

2010-10-16 Thread Bin Shao
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

[Wien] MAE of Co hcp

2010-10-25 Thread Bin Shao
-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

[Wien] select complex calculation by using init_lapw

2010-10-27 Thread Bin Shao
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 -- next part -- An HTML attachment was scrubbed... URL

[Wien] select complex calculation by using init_lapw

2010-10-27 Thread Bin Shao
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

[Wien] Magnetocrystalline anisotropy energy

2010-09-20 Thread Bin Shao
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 -- next part -- An HTML attachment was scrubbed... URL: http

[Wien] Magnetocrystalline anisotropy energy

2010-09-22 Thread Bin Shao
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

[Wien] sum of eigenvalue

2010-12-10 Thread Bin Shao
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

[Wien] sum of eigenvalue

2010-12-10 Thread 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

[Wien] sum of eigenvalue

2010-12-10 Thread Bin Shao
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

[Wien] sum of eigenvalue

2010-12-10 Thread Bin Shao
= 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

[Wien] sum of eigenvalue

2010-12-16 Thread Bin Shao
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

[Wien] how to plot 3D fermi surface using XCrySDen

2010-11-18 Thread Bin Shao
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

[Wien] how to plot 3D fermi surface using XCrySDen

2010-11-19 Thread Bin Shao
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

[Wien] The eigenvalues of special k-point after doing spin-orbita coupling

2010-11-26 Thread Bin Shao
-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 -- An HTML attachment was scrubbed

[Wien] local axis of PDOS

2011-07-21 Thread Bin Shao
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

[Wien] lapwdm

2011-10-26 Thread Bin Shao
. 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 -- next part -- An HTML attachment was scrubbed... URL: http

[Wien] lapwdm

2011-10-26 Thread Bin Shao
://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- 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 -- next part -- An HTML attachment was scrubbed... URL: http

[Wien] lapwdm

2011-10-26 Thread Bin Shao
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

[Wien] .machines files and pbs system

2011-11-08 Thread Bin Shao
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

[Wien] .machines files and pbs system

2011-11-09 Thread Bin Shao
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

[Wien] spin moment in case.scf and case.scfdmup

2012-01-06 Thread Bin Shao
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

[Wien] how to kill wien2k job instantly under pbs queuing system

2012-01-23 Thread Bin Shao
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

[Wien] errors in lapw

2012-02-03 Thread Bin Shao
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

[Wien] errors in lapw

2012-02-04 Thread Bin Shao
cluster because of memory restrictions. Am 03.02.2012 13:56, schrieb Bin Shao: Dear all, I am running wien2k 11.1 on a cluster with Centos 6 under a pbs queuing system. The job is submitted in a k-point parallel mode and the total 36 kpoints are divided by 16 cups. But there comes some

Re: [Wien] How to set the occupation number in Wien2k?

2015-08-02 Thread Bin Shao
of the dmats must agree. Is your RMT unphysically small ?? I'd expect Gd-RMTs of 2.2-2.5 bohr Am 31.07.2015 um 10:20 schrieb Bin Shao: 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. According to previous

[Wien] eigenvalues of a particular k-point

2015-08-04 Thread Bin Shao
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 ___ Wien mailing list Wien

Re: [Wien] eigenvalues of a particular k-point

2015-08-04 Thread Bin Shao
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

Re: [Wien] How to set the occupation number in Wien2k?

2015-07-30 Thread Bin Shao
-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

Re: [Wien] LDA+U and external magnetic field

2015-07-31 Thread Bin Shao
/001820.html On 7/31/2015 1:10 AM, Bin Shao wrote: 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

[Wien] LDA+U and external magnetic field

2015-07-31 Thread Bin Shao
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

Re: [Wien] How to set the occupation number in Wien2k?

2015-07-31 Thread Bin Shao
@zeus.theochem.tuwien.ac.at/index.html -- Bin Shao Postdoc Department of Physics, Tsinghua University Beijing 100084, P. R. China Email: binshao1...@gmail.com ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman

Re: [Wien] How to set the occupation number in Wien2k?

2015-08-02 Thread Bin Shao
)? 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

Re: [Wien] How to set the occupation number in Wien2k?

2015-08-02 Thread Bin Shao
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

Re: [Wien] How to set the occupation number in Wien2k?

2015-07-31 Thread Bin Shao
at 2:13 PM, Bin Shao binshao1...@gmail.com wrote: Dear Gavin Abo, Thank you so much! Best, Bin On Fri, Jul 31, 2015 at 12:12 PM, Gavin Abo gs...@crimson.ua.edu wrote: See below. I don't know the format of the dmat file, would you please explain it? following is the context of a dmatup

Re: [Wien] How to set the occupation number in Wien2k?

2015-07-31 Thread Bin Shao
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

Re: [Wien] f orbital under an external magnetic field

2015-08-06 Thread Bin Shao
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

[Wien] f orbital under an external magnetic field

2015-08-05 Thread Bin Shao
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

Re: [Wien] f orbital under an external magnetic field

2015-08-06 Thread Bin Shao
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

Re: [Wien] How to set the occupation number in Wien2k?

2015-07-17 Thread Bin Shao
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

Re: [Wien] f orbital under an external magnetic field

2015-08-26 Thread Bin Shao
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

[Wien] the sequence of doing +U and SOC in a GGA+U+SOC calculation

2016-01-21 Thread Bin Shao
that be the same? What is the right way to do GGA+U+SOC calculation? Best, Bin Shao ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien