[Wien] Magnetocrystalline anisotropy energy
Dear all, I intend to calculate magetocrystalline anisotropy (MCA) energy of the bcc Fe monolayer. Since the MCA energy usually has an order of magnitude about 10^-6 eV, it's a tough work to get its calculated numerical value. The reference PRB. *54*. 61 proposes a torque method and the MCA energy can be easily evaluated through the expectation value of the angular derivative of the spin-orbit coupling Hamiltonian at an certain angle with this method. The paper gives an example of the free monolayer Fe using FLAPW method and mentioned that "one only needs the self-consistent scalar relativistic charge-spin density or potential and then performs one second-variational calculation with the SOC hamiltonian invoked." So, I want to know how to do this calculation, or to get the angular derivative of the derivative of the spin-orbit coupling Hamiltonian in Wien2K. Please give me some 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://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100920/037473da/attachment.htm>
[Wien] termination of SCF cycle and "BAD HEADER" message in TiC problem
Dear sir/mam, We are using wien2k10 .After successfully generating TiC.struct file and initiallization when we run SCF cycle, it is terminated after one cycle only and an error message "BAD HEADER" appears on the screen. Kindly suggest how to get rid of this problem to compile successfully the SCF cycle and perform various "Tasks" for the TiC . Thanking you Varsha Goyal -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100920/330187a6/attachment.htm>
[Wien] trouble compiling WIEN2k
I've opened the attachment with no problem and there is no error there. With best regards, Koroteev Victor. > The attachment could not be opened. Please re-send the error message. > > Suddhasattwa Ghosh > > > -Original Message- > From: wien-bounces at zeus.theochem.tuwien.ac.at > [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of > bchandra at barc.gov.in > Sent: Monday, September 20, 2010 11:08 AM > To: Wien at zeus.theochem.tuwien.ac.at > Subject: [Wien] trouble compiling WIEN2k > > > I am getting an error msg in the SRC_vecpratt folder after compilation in > compile.msg > > I am attaching the "compile.msg" file. Please let me know where the > problem might be. > > Thanks and regards > Chandrani Bhattacharya > ThPD, BARC, > India > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > --
[Wien] Slab convergence
Dear Laurence, Is *-noHinv* iterative mode available in WIEN2k 8 or 9? I don't see such option in 'runsp_lapw -h' list. There are only *-in* and *-in0* modes. I'd like to try the mode you suggested. Thanks. Best regards, Maxim Rakitin Postgraduate student South Ural State University, 76 Lenin av., Chelyabinsk, Russia, 454080 Email: rms85 at physics.susu.ac.ru Web: http://www.susu.ac.ru 14.09.2010 20:00, Laurence Marks ?: > TETRA is a bit noisy, particularly for metals. Iterative mode is much > faster and almost as accurate. I prefer -noHinv, others may prefer the > alternative iterative mode. -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100920/0ac426dc/attachment.htm>
[Wien] trouble compiling WIEN2k
Hi Chandrani and WIEN2k community, I had the same problem when I compiled WIEN2k 10.1, and I haven't sorted it out either. I can open your attachment in my Thunderbird. The problem is with lots of similar warning messages like: *W2kutils.c(131): warning #167: argument of type "void (*)()" is incompatible with parameter of type "__sighandler_t" signal ( SIGINT, w2ksignal_int ); /* Interrupt */* ****************************************** It's obvious that the problem is connected with C-routine W2kutils.c, and it cannot identify some parameters. The routine seems new or significantly modified, because I haven't seen the problem in previous versions of WIEN2k. Although there is no error, but these warning messages exist. I suppose options tuning can help in this situation, but I'm not sure what exactly should be changed in OPTIONS file. If somebody met the problem and found the solution of it, please share your experience with us. Thanks a lot. Best regards, Maxim Rakitin Postgraduate student South Ural State University, 76 Lenin av., Chelyabinsk, Russia, 454080 Email: rms85 at physics.susu.ac.ru Web: http://www.susu.ac.ru 20.09.2010 11:38, bchandra at barc.gov.in ?: > I am getting an error msg in the SRC_vecpratt folder after compilation in > compile.msg > > I am attaching the "compile.msg" file. Please let me know where the > problem might be. > > Thanks and regards > Chandrani Bhattacharya > ThPD, BARC, > India > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100920/20cac616/attachment.htm>
[Wien] Problem with DOS for Fe-Pd system
Hi Robert, Thank you for your support. The problem is solved now. I got fine graphs for Ti and Fe DOS. Best regards, Maxim Rakitin 17.09.2010 17:56, Robert Laskowski ?: > Hi, > if you did it with kgen, there is no reason not to trust the list, actual > number in IBZ depends on symmetry operations you have. > > regards > > Robert > > On Friday 17 September 2010 12:18:58 Maxim Rakitin wrote: >>Dear Robert, >> >> Thank you for such quick reply, I've increased the number of k-points to >> 4x4x4, so there are 32 irreducible k-points now (with shift): >>1 1 1 1 8 2.0 -7.0 >> 1.564 k, div: ( 4 4 4) >>2 1 1 3 8 2.0 >>3 1 1 5 8 2.0 >>4 1 1 7 8 2.0 >>5 1 3 1 8 2.0 >>6 1 3 3 8 2.0 >>7 1 3 5 8 2.0 >>8 1 3 7 8 2.0 >>9 1 5 1 8 2.0 >> 10 1 5 3 8 2.0 >> 11 1 5 5 8 2.0 >> 12 1 5 7 8 2.0 >> 13 1 7 1 8 2.0 >> 14 1 7 3 8 2.0 >> 15 1 7 5 8 2.0 >> 16 1 7 7 8 2.0 >> 17 3 1 1 8 2.0 >> 18 3 1 3 8 2.0 >> 19 3 1 5 8 2.0 >> 20 3 1 7 8 2.0 >> 21 3 3 1 8 2.0 >> 22 3 3 3 8 2.0 >> 23 3 3 5 8 2.0 >> 24 3 3 7 8 2.0 >> 25 3 5 1 8 2.0 >> 26 3 5 3 8 2.0 >> 27 3 5 5 8 2.0 >> 28 3 5 7 8 2.0 >> 29 3 7 1 8 2.0 >> 30 3 7 3 8 2.0 >> 31 3 7 5 8 2.0 >> 32 3 7 7 8 2.0 >> Could you please say whether they are correct and not double each other? >> >> Thank you for your help! >> Maxim >> >> 17.09.2010 15:49, Robert Laskowski ?: >>> Hi, >>> usually to get an elegant DOS more k-points are required then in the >>> scf. Assuming your charge and potential are converged vs number of >>> k-points. For dos doubling this number in each direction, usually is >>> fine. And, yes, you can reuse your potential, you do not need to run the >>> scf cycle, just run kgen, lapw1 and lapw2 -qtl. >>> >>> regards >>> >>> Robert >> ___ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] trouble compiling WIEN2k
The attachment could not be opened. Please re-send the error message. Suddhasattwa Ghosh -Original Message- From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of bchandra at barc.gov.in Sent: Monday, September 20, 2010 11:08 AM To: Wien at zeus.theochem.tuwien.ac.at Subject: [Wien] trouble compiling WIEN2k I am getting an error msg in the SRC_vecpratt folder after compilation in compile.msg I am attaching the "compile.msg" file. Please let me know where the problem might be. Thanks and regards Chandrani Bhattacharya ThPD, BARC, India
[Wien] trouble compiling WIEN2k
I am getting an error msg in the SRC_vecpratt folder after compilation in compile.msg I am attaching the "compile.msg" file. Please let me know where the problem might be. Thanks and regards Chandrani Bhattacharya ThPD, BARC, India -- next part -- A non-text attachment was scrubbed... Name: compile.msg Type: application/octet-stream Size: 7090 bytes Desc: not available URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100920/fb178671/attachment.dll>
[Wien] trouble compiling WIEN2k
It is a warning, not an error, ignore it. 2010/9/20 Maxim Rakitin : > Hi Chandrani and WIEN2k community, > > I had the same problem when I compiled WIEN2k 10.1, and I haven't sorted it > out either. I can open your attachment in my Thunderbird. The problem is > with lots of similar warning messages like: > W2kutils.c(131): warning #167: argument of type "void (*)()" is incompatible > with parameter of type "__sighandler_t" > ? signal ( SIGINT, w2ksignal_int );? /* Interrupt */ > > It's obvious that the problem is connected with C-routine W2kutils.c, and it > cannot identify some parameters. The routine seems new or significantly > modified, because I haven't seen the problem in previous versions of WIEN2k. > Although there is no error, but these warning messages exist. > I suppose options tuning can help in this situation, but I'm not sure what > exactly should be changed in OPTIONS file. > > If somebody met the problem and found the solution of it, please share your > experience with us. > > Thanks a lot. > > Best regards, >Maxim Rakitin >Postgraduate student >South Ural State University, >76 Lenin av., Chelyabinsk, Russia, 454080 >Email: rms85 at physics.susu.ac.ru >Web: http://www.susu.ac.ru > > 20.09.2010 11:38, bchandra at barc.gov.in ?: > > I am getting an error msg in the SRC_vecpratt folder after compilation in > compile.msg > > I am attaching the "compile.msg" file. Please let me know where the > problem might be. > > Thanks and regards > Chandrani Bhattacharya > ThPD, BARC, > India > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Chair, Commission on Electron Crystallography of IUCR www.numis.northwestern.edu/ Electron crystallography is the branch of science that uses electron scattering and imaging to study the structure of matter.
