Re: [Wien] DOS with Spin-orbit coupling

ot exist in a > spinpolarized calculation. > > So there is no error (in the program). > > > Am 07.02.2024 um 11:16 schrieb susanta mohanta: > > Dear Prof Blaha and wien2k users. > I am facing a > problem while plotting dos wit

[Wien] DOS with Spin-orbit coupling

Dear Prof Blaha and wien2k users. I am facing a problem while plotting dos with so. For up spin, all the commands are running but for dn spin x palwso -dn I am getting an error like ERROR IN OPENING UNIT: 18 FILENAME:

Re: [Wien] Compilation problem due to not able to find path for mkl libraries

try with these options. it may work. current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -O1 -traceback current:LDFLAGS:$(FOPT) -L/opt/intel/composerxe-2011.3.174/compiler/lib/intel64 -shared-intel -lsvml -openmp -lpthread current:DPARALLEL:'-DParallel'

[Wien] shell decomposed hyperfine field!

Dear Prof. Stefaan Cottenier and wien2k user, I have a basic question regarding the hyperfine field calculations. Although we get the core and valence contribution (orbital and spin-dipolar in u+so cases) to the hyperfine fields, how do I get the shell decomposed values; i.e. 1s, 2s, 3s etc

[Wien] Total DOS with spin orbit calculations ?

You just excluding the interstitial DOS by adding individual atoms and hence not matching exactly. On Fri, Feb 1, 2013 at 6:38 PM, SANJAY KUMAR SINGH sanjayfizix at gmail.comwrote: Respected Prof. Peter Blaha Sir and All wien2k Users, Greetings! As you all know that, only one band structure

[Wien] Help

You can use Ubuntu, Fedora, RedHat, openSUSE, etc. It works perfectly fine with any of these. It should work on any linux distribution. On Wed, Dec 5, 2012 at 2:14 PM, mourad boujnah boujnah.mourad at gmail.comwrote: Hello Thank you for the answer, but I want to give me the name of the ideal

[Wien] lapw2.def failed ???

It's difficult always to stop at the final cycle manually. The second method also does not help. On Mon, Jun 25, 2012 at 7:59 PM, susanta mohanta susanta.phy at gmail.comwrote: thanks to both Lyudmila Dobysheva and Gavin Abo for your suggestions. I am trying these fixes. with regards

[Wien] lapw2.def failed ???

Dear Prof. P. Blaha and wien2k users, we are facing a strange kind of problem in 3*3*3 (2*2*2 case also)supercell calculation of antiferromagnetic Cr. The system shows an error like this stop error error: command /home/mishra/wien2k/lapw2 uplapw2.def failed 2.808u 0.184s 0:02.00 149.0%

[Wien] lapw2.def failed ???

the error. The fix was described at: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-May/017010.html On 6/24/2012 11:12 PM, susanta mohanta wrote: Dear Prof. P. Blaha and wien2k users, we are facing a strange kind of problem in 3*3*3 (2*2*2 case also)supercell calculation

[Wien] Need Help to insstall wien2k

here I am providing you my .bashrc and compilation options. BABEL_DIR=/root/Babel/babel-1.1 export BABEL_DIR # PATH=/opt/intel/Compiler/11.1/072/bin/intel64:${PATH} PATH=/opt/intel/Compiler/11.1/072/mkl/tools/environment/mklvars64.sh:${PATH} #

[Wien] k point parallel mode

Thanks for this suggestions. I am using ifort (version 12 update 3) and mkl. i am trying to make the .machine file for k point parallel mode and inform you if any problem persists. On Fri, Dec 30, 2011 at 5:32 PM, Laurence Marks L-marks at northwestern.eduwrote: A comment on Peter''s comment.

[Wien] core dumped

and the -O1. Gavin On 11/10/2011 6:05 AM, susanta mohanta wrote: Dear Prof. Blaha and wien2k users, I have successfully compiled wien2k 11.1 (current) version with Fedora 15 in intel i7 (6 cores, 12 processors) machine. While running a test case in lapw1 its showing core dumped

[Wien] core dumped

I got it from intel site. On Fri, Nov 11, 2011 at 11:31 AM, susanta mohanta susanta.phy at gmail.comwrote: thanks for your reply. can you provide me the link to download the version you said. whenever I am trying, I am getting the latest version fron intel site. with regards susanta

[Wien] core dumped

follow the link which Intel sent you after the registration, then select a product and http-type of download. After that click download now, but cancel pop-up window. Now you are able to select the version of the Fortran compiler to download: Maxim 11.11.2011 12:01, susanta mohanta

[Wien] core dumped

Dear Prof. Blaha and wien2k users, I have successfully compiled wien2k 11.1 (current) version with Fedora 15 in intel i7 (6 cores, 12 processors) machine. While running a test case in lapw1 its showing core dumped and lapw1.deffailed. My compiler options are as below current:FOPT:-FR -w -mp1

[Wien] error in c/a optimization.

Dear Wien2k users, I am getting an error message like this while c/a optimization of a hexagonal system. I could not figure it out what it means ? Any suggestion will be appreciated. Error in LAPW0 'SETFF1' - ifft too small in xcpot3 'SETFF1' - 2*(KKK+1) LARGER

[Wien] orbital moment ?

Dear Prof. Blaha and Wien2K users, I am working on single Fe impurity in some sp metals. I am getting Orbital moment almost zero in GGA+U calculation always, whereas Orbital polarization gives L~ 2. Is it necessary to do orbital polarization for single impurity in sp metals ? The orbital

[Wien] Orbital moment

run xlapwdm -up or click dm switch on the w2web. You can find orbital moment in case.scfdmup file. 2010/10/27 Jin Hyo-sun turtle1210 at hanmail.net Dear all, I am calculating spin-orbit coupling calculations. But i didn't find orbital moments in scf file. Where do i find orbital

[Wien] Request

You can go for either of the DFT codes like Quantum Espresso, abinit, exciting, elks, TBLMTO etc. These are free under gnu public license. 2010/10/21 Lukasz Plucinski pluto at physics.ucdavis.edu There exist some other freeware DFT codes online, I guess... On 10/21/2010 2:48 PM, ould

[Wien] sh: line 22: /root/wien2k/x: Permission denied

Dear Prof. Blaha and wien2k users, I have successfully compiled wien2k 10.1 version in a intel i7 PC, with IFORT 11.1.072 and MKL 10.2.5.035. I am working in fedora 12 .Options are as follows -FR -w -mp1 -prec_div -pad -ip -O2 -xP $(FOPT) -L/opt/intel/Compiler/11.1/072/lib/intel64 -i-static

[Wien] Problem related to DOS ploting

Dear Sanjay, you can try in some plotting SW like ORIGIN, just modify the case.int file for the electrons you like to plot and follow the wizard. You van take the cae.DOSevup/dn file(s) and plot easily. by default it can't plot more than 4 lines at a time. Hope this may help. regards susanta

[Wien] w2web

Dear Prof Blaha and wien2k users, I am running wien2k 9.1 vesion in core2duo PC with MKL 10.1.1.018 and FC 10.1.018 (Fedora core 10). I am facing a strange kind of problem, while beginning any computation lots of w2web programs are running simultaneously and it makes my PC extreamly slow. The

[Wien] crystal field parameters ?

Dear WIEN2k users, How to extract the crystal filed parameters with wien2k. what are the standard output filed and any if possible please also provide the reference(s) ? with regards susanta -- next part -- An HTML attachment was scrubbed... URL:

[Wien] Fwd: problem in hyperfine field of Gd

Dear Prof. Blaha andWien Users, We are working in some rare-earth systems. We have made calculations with R_mt=2.9, RKmax=9.5 and k-mesh=20x20x11. For Pure Gd we are getting most of the physical properties like unitcell parameters (optimized with GGA and GGA+U+SO) consistent with some of the

[Wien] How to generate P-V EOS curve

Just see the definition of Bulk modulus. B=-Vdp/dv. From this one can easily estimate P-V relation. WIEN2k doesn,t plot P-V equation of state, but it estimates the bulk modulus and equilibrium volume. 2009/8/6 John Appleton banger_deep at yahoo.com Dear WIEN users, I know that the E-V curve

[Wien] core2quad processor

That means your .bashrc is not configured properly. There is a line in .bashrc (.bash_profile) export OMP_NUM_THREADS=?? here you can give the number of processor/s and reboot (logout). Usually while installing wien_2k it takes threads equal to 1 (one). In place of 1 you have replace by 4 as

[Wien] please help

difficult. Eventually, switching to TEMP and a rather large broadening will help to converge. In any case, you have to ask yourself: what should this calculation be good for ?? Even above the Neel/Curie-point one has local magnetic moments (only the long range order has gone). susanta mohanta