[Wien] incorrect band gap
Hello Dear Wien2k user; I'm working on AlxGa1-xAs using WIEN2k_09 code. I couldn't have obtained correct band gap in the indirect region. I replaced Ga -in a supercell that is based on GaAs- with Al in alloy but with GGA approximation I couldn't find an indirect gap. Then I've applied Engel-Vosko approximation but I've got a indirect gap in the Gamma-R direction that was supposed to be in the L-Gamma-R direction. I don't know where my mistake is?! I would appreciate any help on this, Thanks -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110502/d1ea0545/attachment.htm>
[Wien] incorrect band gap
Maybe you should use the mBJ potential (available form WIEN2k_10 on). Am 02.05.2011 09:52, schrieb TUX naughty: > Hello Dear Wien2k user; > > I'm working on AlxGa1-xAs using WIEN2k_09 code. I couldn't have obtained > correct band gap in the indirect region. I replaced Ga -in a supercell that > is based on GaAs- with Al in > alloy but with GGA approximation I couldn't find an indirect gap. Then I've > applied Engel-Vosko approximation but I've got a indirect gap in the Gamma-R > direction that was > supposed to be in the L-Gamma-R direction. I don't know where my mistake is?! > > > I would appreciate any help on this, > > Thanks > > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] orbital moment
Hi Prof. Blaha, I am trying to calculate orbital moments and I have couple of questions. I have done the calculations in two different ways following the user guide. Method 1: GGA+SO I setup the case.indmc file for the the atom I am interested in and run scf cycles and x lapwdm -c -so -up The output file (case.scfdmup) shows atom L updn total :XOP006 2-0.8 0.02528 0.02519 0.0 Method 2: GGA+U+SO I added U to the same atom above and run scf cycle. When I grep orbital moment I get, :ORB006: ORBITAL MOMENT: 0.00796 0.0 0.0 PROJECTION ON M 0.00796 Clearly, in the 2nd method it calculates components of orbital moment along with projection of the moment along magnetization direction, which in my case is <100>. My question is what it calculates in method 1? What does it mean by up/dn? Is it calculating total moment (sum of Lx, Ly, Lz) and taking the projection parallel (up) and anti-parallel (dn) to magnetization direction? My final question is how can I calculate orbital moment of empty states? Is there any note where I can find these calculations with some detail? Thank you, Fhokrul -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110502/42776e6e/attachment.htm>
[Wien] compile wien2k_11.1 in mkl8.1, fortcom error
Dear Laurence Marks and Peter Blaha, Thank you very much for your kindly suggestions! I repaced the c3fft subroutine by the one in wien2k_10.1 as you suggested and recompiled lapw2. Then similar fortcom errors occured in the subroutine gaunt.f. So I also replaced it by the older one, and then everything is OK! As for the error in lapw1: hamilt.o(.text+0x419a): In function `hamilt_': : undefined reference to `vzcis_' make[1]: *** [lapw1] Error 1 I also replaced the hamilt.f/o subroutine by the older one, and the error disappeared. The error measage for mixer is: UnPackValues8.o(.text+0xb43): In function `unpackvalues8_': : undefined reference to `vdmul_' make: *** [mixer] Error 1 In Wien2k_11, there are two different subroutines UnPackValues7 and UnPackValues8, but there is only one subroutine UnPackValues in Wien2k_10.1, so I don't know how to solve this problem Do such errors have any impacts on the running processes? I can run the test case TiC successfully! I didn't come across other subroutines envolved such errors when the newest version is compiled with intel-ifort 9.1 and mkl 8.1. I also eager to know if such replacements with the older subroutines (only the subroutines c3fft, gaunt, and hamilt) will influence the calculation results and/or lead to some errors??? Finally, I noticed that the interface for ELNES simulations is still TELNES2 and there are not telnes3 interface in the w2web. I have checked the files in SRC_w2web/htdocs/exec, and only have telnes2.pl. There should have telnes3.pl or similar files for telnes3 in that fold, am I right??? Any responses are highly appreciated! 2011-05-02 PhD. candidate, Zhen Chen -- Beijing Laboratory of Electron Microscopy Institute of Physics Chinese Academy of Sciences P. O. Box 603 Beijing 100190, China Tel: 86-10-82648001 zchen at blem.ac.cn >From: Peter Blaha >Subject: Re: [Wien] compile wien2k_11.1 in mkl8.1, fortcom error >To: A Mailing list for WIEN2k users >Message-ID: > >Content-Type: text/plain; charset="us-ascii" >I include a couple of routines, where I noticed problem with very old >compilers. I concerns the use of functions like dsqrt or acos in >"parameter" statements as well as some subroutines which are not >included in old mkl/vml versions. >You can replace the original ones by them. >PS: The list of subroutines may not be complete. > >P.Blaha >-- >Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna >Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 >Email: blaha at theochem.tuwien.ac.atWWW: >http://info.tuwien.ac.at/theochem/ >-- -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110502/f248306e/attachment.htm>
[Wien] compile wien2k_11.1 in mkl8.1, fortcom error
It looks like all the problems you are seeing are because you have an obsolete set of vector routines in your ifort compiler. Two solutions: a) Update your compiler (recommended). You have version 9.1 whereas the latest ifort is version 12.X b) Remove the "-DINTEL_VML" from your compilation options (in the file OPTIONS in $WIENROOT). You will need to go into siteconfig and change the compilation options so this goes to all the Makefile routines. You should then be able to compile lapw1/mixer/etc . They will be a bit slower, but should work. N.B., you cannot replace files in mixer with older versions as they do not exist! The mixer in 11.1 is quite different in some respects from earlier versions. 2011/5/2 ZhenChen : > Dear??Laurence?Marks and Peter Blaha, > Thank you very much for your kindly suggestions! > I repaced the c3fft subroutine by the one in wien2k_10.1 as you suggested > and recompiled lapw2. Then similar fortcom errors occured in the subroutine > gaunt.f. So I also replaced it by the older one, and then everything is OK! > As for the error in lapw1: > > hamilt.o(.text+0x419a):?In?function?`hamilt_': > :?undefined?reference?to?`vzcis_' > make[1]:?***?[lapw1]?Error?1 > > I also replaced the hamilt.f/o subroutine by the older one, and the error > disappeared. > The error measage?for?mixer? is: > > UnPackValues8.o(.text+0xb43):?In?function?`unpackvalues8_': > :?undefined?reference?to?`vdmul_' > make:?***?[mixer]?Error?1 > > In Wien2k_11, there are two different subroutines UnPackValues7 and > UnPackValues8, but there?is only one subroutine?UnPackValues in > Wien2k_10.1,?so I don't know how to solve this problem?Do such errors > have?any?impacts on the running processes?? I can run the test case TiC > successfully! > I didn't come across?other subroutines envolved such errors?when?the newest > version is compiled?with intel-ifort?9.1 and mkl 8.1.? I?also eager to know > if such replacements with the older subroutines (only the subroutines c3fft, > gaunt, and hamilt) will influence the calculation results and/or lead to > some errors??? > > Finally, I noticed that the interface for ELNES simulations is still TELNES2 > and there are not telnes3 interface in the w2web. I have checked the files > in SRC_w2web/htdocs/exec, and only have telnes2.pl. There should?have > telnes3.pl or similar files for telnes3 in that fold, am I right??? > Any responses are highly appreciated! > > > 2011-05-02 > ??PhD.?candidate,?Zhen Chen > -- > Beijing?Laboratory?of?Electron?Microscopy > Institute?of?Physics > Chinese?Academy?of?Sciences > P.?O.?Box?603 > Beijing?100190,?China > Tel:?86-10-82648001 > zchen at blem.ac.cn > >>From:?Peter?Blaha? >>Subject:?Re:?[Wien]?compile?wien2k_11.1?in?mkl8.1,?fortcom?error >>To:?A?Mailing?list?for?WIEN2k?users? >>Message-ID: >> >>Content-Type:?text/plain;?charset="us-ascii" > >>I?include?a?couple?of?routines,?where?I?noticed?problem?with?very?old >>compilers.?I?concerns??the?use?of?functions?like?dsqrt?or?acos?in >>"parameter"?statements?as?well?as?some?subroutines?which?are?not >>included?in?old?mkl/vml?versions. >>You?can?replace?the?original?ones?by?them. >>PS:?The?list?of?subroutines?may?not?be?complete. >> > ?>P.Blaha >>-- >>Peter?BLAHA,?Inst.f.?Materials?Chemistry,?TU?Vienna,?A-1060?Vienna >>Phone:?+43-1-58801-15671?FAX:?+43-1-58801-15698 >>Email:?blaha at >>theochem.tuwien.ac.atWWW:?http://info.tuwien.ac.at/theochem/ >>-- > ___ > 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/ Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi
[Wien] plotting difficulty
Dear AJAY SINGH VERMA, which version of gnuplot and Wien2k are you using? With best regards Victor. AJAY SINGH VERMA Saturday 30 April 2011 > Respected P Blaha and users > > I am experiencing difficulty to get plotting using the w2web although > everything run fine but when i give required details for the plot and > click on option PLOT, I dont get the same instead when i click on Download > hardcopy in PostScript format i get the following Error - File not found > or temporary file does not exist any more. why it is so? > I think it is not an installation problem as when i want to plot > electronic charge density the output tic.rho file is perfectly fine, but i > am not getting the plot. Please help. > Sincerely > AS Verma > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
