[Wien] calculation of X-ray spectra for a magnetic system with spin-orbit coupling?

regards, Jian-Xin Zhu P.S.: I am using wien2k.10.1.

[Wien] fermi surface including spin-orbital interaction

is to modify the xcrysden source file to have correct options for running the cases with spin-orbit coupling. However, I am afraid it is too much. Peter, please correct me if necessary. Sincerely, Jian-Xin Zhu On Jan 23, 2011, at 5:09 AM, liujuan804 at sina.com wrote: Dear Prof. Balaha and all

[Wien] optical properties calculations?

-- ### Jian-Xin Zhu, Ph.D Theoretical Division, MS B262 Los Alamos National Laboratory Los Alamos, New Mexico 87545 Phone: (505) 667 2363 Fax: (505) 665 4063 Email (main): jxzhu at lanl.gov Email (backup): physjxzhu at gmail.com URL: http://theory.lanl.gov ###

[Wien] optical properties calculations?

list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- ### Jian-Xin Zhu, Ph.D Theoretical Division, MS B262 Los Alamos National Laboratory Los Alamos, New Mexico 87545 Phone: (505) 667 2363 Fax: (505) 665 4063 Email (main

[Wien] optical properties calculations?

mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- ### Jian-Xin Zhu, Ph.D Theoretical Division, MS B262 Los Alamos National Laboratory Los Alamos, New Mexico 87545 Phone: (505) 667 2363 Fax: (505) 665 4063 Email

[Wien] Wien2k: Rhombohedral lattice

Dear Wien Users, This is an earlier communication I made with Peter. It might be useful to be documented in the archive. Regards, Jianxin Begin forwarded message: From: Peter Blaha pblaha at theochem.tuwien.ac.at Date: September 18, 2010 1:31:45 AM MDT To: Jian-Xin Zhu jxzhu at lanl.gov

[Wien] optical properties calculations?

Dear Peter and Respectful Wien Users, 1/ In the UG, page 147, I notice the following for the optical properties calculations In cases of non-spinpolarized calculations WITHOUT inversion symmetry AND spin-orbit coupling, one must do some tricks and ?mimick? a spinpolarized calculation: I

[Wien] incompatibility introduced in lapw1para_lapw in version 10.1

-- ### Jian-Xin Zhu, Ph.D Theorertical Division, MS B262 Los Alamos National Laboratory Los Alamos, NM 87545 Phone: (505) 667 2363 Fax: (505) 665 4063 Emai: jxzhu at lanl.gov Email (backup): physjxzhu at gmail.com URL: http://theory.lanl.gov

[Wien] severe bug in LDA+U or HYBR calculations in complex case (no inversion symmetry

Dear Peter, Was this bug also existing in version 09.2 or earlier? Thanks, Jianxin On Sep 1, 2010, at 2:44 AM, Peter Blaha wrote: Unfortunately in the last version (10.1) a severe bug in lapw1c has been introduced. It concerns all LDA+U or Hybrid-DFT (or EECE) calculations, where the

[Wien] severe bug in LDA+U or HYBR calculations in complex case (no inversion symmetry

-Xin Zhu, Ph.D Theorertical Division, MS B262 Los Alamos National Laboratory Los Alamos, NM 87545 Phone: (505) 667 2363 Fax: (505) 665 4063 Emai: jxzhu at lanl.gov Email (backup): physjxzhu at gmail.com URL: http://theory.lanl.gov ###

[Wien] severe bug in LDA+U or HYBR calculations in complex case (no inversion symmetry

. No, the error is only in 10.1 All your other observations are ok. Am 01.09.2010 17:17, schrieb Jian-Xin Zhu: Dear Peter, In the updated version on the web, vorb(jat,l,i,j)=cmplx(rval,dval) should have been vorb(jat,l,i,j)=cmplx(rval,cval) Thanks, Jianxin On Sep 1

[Wien] Fail to open pdf-version within the w2web window.

Dear Peter and Respectful Users, It is a minor. After w2web session is started, the click on the pdf-Version under Usersguide in the left panel just opens another window colored in grey. However, click on html- Version just works fine. I notice this problem on Mac Intel systems. Is there a

[Wien] problem in plotting result by gnuplot

Of Jian-Xin Zhu Sent: Tuesday, August 03, 2010 12:07 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] problem in plotting result by gnuplot Dear All, The command provided by Tomohiko $ grep -lI set data style * | xargs sed -i -e s/set\ data\ style/ set\ style\ data/g changes set

[Wien] problem in plotting result by gnuplot

Dear All, The command provided by Tomohiko $ grep -lI set data style * | xargs sed -i -e s/set\ data\ style/set\ style\ data/g changes set data style to set data style in most of the files, like Curve, Curve-e, etc.). But there are still several files with set data style unchanged, and

[Wien] LDA+U changed between the versions?

Hi Laurence and Peter, Has the version 10.2 been available for download? Thanks, Jianxin On Aug 2, 2010, at 3:45 PM, Laurence Marks wrote: Two comments: 1. There was a bug in the density matrix mixing which was introduced with the hybrids (around Wien2k 8.X) which is corrected in

[Wien] ifort bug (with no optimization flags)

of science that uses electron scattering and imaging to study the structure of matter. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Jian-Xin Zhu, Ph.D

[Wien] fftw2 mpi fortran wrappers

for installation is documented at the beginning of the file. Please let me know whether it is what you want. Sincerely yours, Jian-Xin -- Jian-Xin Zhu, Ph.D Theorertical Division, MS B262 Los Alamos National Laboratory Los Alamos, NM 87545 Phone: (505) 667 2363 Fax: (505) 665

[Wien] Fermi surface in XCrySDen with data from wien2k parallel calculations

is produced for each cpu. So to solve the problem you need to write a small script (eg. using awk) that combines the separate case.output1* files into one file. Let me know if you have problems with it. Best, David. Jian-Xin Zhu wrote: Dear Prof. Blaha and Wien2k users, I am trying to plot

[Wien] Fermi surface in XCrySDen with data from wien2k parallel calculations

case.outputso. Thus, try to fool xcrysden by cp case.outputso case.output1 (and use a similar trick for parallel calc.) Jian-Xin Zhu schrieb: Dear Prof. Blaha and Wien2k users, I searched through the archive again and found Prof. Blaha has suggested using cat case.output1_1 case.output1_2

[Wien] Fermi surface in XCrySDen with data from wien2k parallel calculations

Dear Prof. Blaha and Wien2k users, I am trying to plot the Fermi surface in XCrySDen for a system with spin-orbit coupling. After I finish the self-consistency calculations by run_lapw -so -cc 0.0001 -i 40 -p I save the data and start the following to prepare the data for Fermi surface

[Wien] XCrysDen in w2web?

Dear Prof. Blaha, The suggested procedure works fine. Thank you very much, Jianxin On Jan 9, 2010, at 7:05 AM, Peter Blaha wrote: At localhost issue: ssh -X hostname_where_w2web_runs(the -X option directs the X- windows system to open screens on loc.host) ps -ef |grep w2web kill

[Wien] XCrysDen in w2web?

Dear Prof. Blaha and Wien2k users, I have a problem using XCrysDen in w2web remotely. From local host, I use the web-browser to connect to w2web in the remote machine, by safari http://hostname_where_w2web_runs:7890 and open a session successfully. However, when I click view structure on

[Wien] epl: Subscript out of range.

without -orb, save, then continue with -orb. Stefaan Jian-Xin Zhu wrote: Dear Prof. Blaha and Wien2k users, I am running scf calculations using the following command runsp_lapw -orb -cc 0.001 -i 6 -in1new 1 -p After the first LAPW0 finishes, I see a warning epl: Subscript out of range

[Wien] epl: Subscript out of range.

Dear Prof. Blaha and Wien2k users, I am running scf calculations using the following command runsp_lapw -orb -cc 0.001 -i 6 -in1new 1 -p After the first LAPW0 finishes, I see a warning epl: Subscript out of range. I dig into the package (version wien2k_09.1) and find the variable is in

[Wien] How to specify intraband contributions in case.injoint, case.inkram

Dear Prof. Blaha, I figured out where I made a mistake to run x kram. In the file of case.inkram, I need to put in the corresponding number of Gammas for Drude terms (when I want to add intraband contributions), which was instructed clearly in UG. So for two columns, after I fed in 0.1 0.1

[Wien] How to specify intraband contributions in case.injoint, case.inkram

Dear Jailton, Prof. Blaha and other wien2k users, I saw Jailton's answer to the question raised by Amy Lazicki about how to run x kram. I encountered the similar difficulty even if I put in two plasma frequencies in the case.inkram. As follows are my input files. I am using wien2k.08.3. There

[Wien] How to specify intraband contributions in case.injoint, case.inkram

Per my previous message Why is case.intra always empty after I run x joint with SWITCH=6? Thanks, Jianxin Dear Jailton, Prof. Blaha and other wien2k users, I saw Jailton's answer to the question raised by Amy Lazicki about how to run x kram. I encountered the similar difficulty even if

[Wien] How can I run the job on the background?

Dear Prof. Blaha and Wien2k users, I want to run a job on the background. I start an xterm and start an job with such commands as: run_lapw -cc 0.001 -i 40 and then close the terminal. However, the job is terminated. So my question is: How can get the job still running after I close the

[Wien] How can I run the job on the background?

-- ## Jian-Xin Zhu, Ph.D Theoretical Division, MS B262 Los Alamos National Laboratory Los Alamos, New Mexico 87545 Phone: (505) 667 2363 Fax: (505) 665 4063 Email (main): jxzhu at lanl.gov Email (backup): physjxzhu at gmail.com URL: http://theory.lanl.gov ##

[Wien] Total density of states versus projected density of states

wrote: The total DOS is per unit cell. The partial, lm decomposed DOS is per single atom (and you have to multiply it by MULT to get it per unit cell). Please read the TETRA section of the UG. Jian-Xin Zhu schrieb: Dear Prof. Blaha and wien2k users, Recently I did an electronic structure

[Wien] Total density of states versus projected density of states

understand the total density of states is for one chemical formula. Thanks for the help and sharing. Jian-Xin Zhu

[Wien] Position available at Los Alamos National Laboratory

a curriculum vita with a list of publications, and arrange to have three letters of recommendation sent to Dr. Jian-Xin Zhu at jxzhu at lanl.gov. Los Alamos National Laboratory is an equal opportunity employer operated by Los Alamos National Security LLC for DOE/NNSA

[Wien] how to use w2web off internet

Dear Wien Users, I have a MacBook installed with a wien2k. When this laptop is on the internet, I can start w2web and use it successfully. However, when it is off the internet, I cannot use w2web. In this case, a localhost is defined. How can I get around it? Thanks, Jianxin