[Wien] how to plot 3D fermi surface using XCrySDen
Dear Prof. Peter Blaha, Thank you for your reply! I will first test it without parallelization. Best regards, On Thu, Nov 18, 2010 at 11:18 PM, Peter Blaha pblaha at theochem.tuwien.ac.atwrote: Fermi surfaces with WIEN2k AND spin-orbit coupling are not supported by standard xcrysden. A quick test you could make is to a) test it first without parallelization: b) cp case.outputso case.output1 can it now plot the FS ? If not, you need to download the source code and modify some scripts/programs to allow this. The relevant routines are probablyTcl/fs/wnFS.tcland F/wn_readbands.f In the tcl script you can see that it will always use case.output1(up/dn), but not case.outputso (creation of the def file). Then it executes the fortran programreadbands and I'm not sure if this can read the outputso file properly. You may 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 the data and start the following to prepare the data for Fermi surface plotting with XCrySDen (k points have been prepared without shift as required by XCrySDen) --- x lapw1 -p x lapwso -p x lapw2 -so -fermi -p so I ran the above command in cluster and put the files produced in parallel mode, such as case.klist and case.output*, into one sigle file and then transfer them to my PC. But when the XCrySDen read the data, there came a error saying ERROR: while 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 University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com mailto:binshao1118 at gmail.com ___ 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 mailing list Wien at zeus.theochem.tuwien.ac.at http://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: binshao1118 at gmail.com -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101119/a79fd9ca/attachment.htm
[Wien] wien2k flags for ifor 12.0 + mkl 10.3 ?
Hi Wei, Thank you for your comments. But, how you could fix the compilation error #5012 Cannot open include file 'mkl_vml.fi' for the programs: lapw0, lapw1 and lapw2? Seems to be a limitation of the Vector Math Library (VML) and Vector Statistical Library (VSL) functions in intel@ MKL@: TYPE_ERROR_STRUCTURE length by using 'mkl_vml.fi' ! I've also found an additional compilation error probably because some kind of incompatibility between wien2k-10.1 and the new intel software: /opt/intel/composerxe-2011.0.084/bin/ia32/icc -c W2kutils.c W2kutils.c(131): warning #167: argument of type void (*)() is incompatible with parameter of type __sighandler_t signal ( SIGINT, w2ksignal_int ); /* Interrupt */ Summarizing, after some days trying, I cannot find the right compilation by using the Linking advisor at http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor With regards, Cesar -Mensaje original- De: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Wei Xie Enviado el: mi?rcoles, 17 de noviembre de 2010 18:32 Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] wien2k flags for ifor 12.0 + mkl 10.3 ? Dear Cesar de la Fuente, Just use the linking flags provided by the online Intel MKL Linking advisor at http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor For flags to BLAS and LAPACK, select None for cluster library and use the flags suggested there. If you use parallel mode and thus have to link to ScaLAPCK, select ScaLAPACK as your cluster library and then select your MPI library, and use the flags suggested there. This linking advisor works for all versions of mkl that comes with Intel compiler package since version 11, so you should have no problem on 12 as well. Hopes this helps, Wei On Nov 17, 2010, at 10:11 AM, C?sar de la Fuente wrote: Hi, I'm trying to re-install wien2k_10.1 in the recent Ubuntu 10.04 LTS + ifort 12.0 + mkl 10.3 ... The last version of Wien2k 10.1 seems only ready for ifort 11.1 +mkl. Has anyone knows the flags for wien2k configuration with ifort 12.0 + mkl 10.3? Sincerely, Cesar de la Fuente. ___ 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
[Wien] wien2k flags for ifor 12.0 + mkl 10.3 ?
But, how you could fix the compilation error #5012 Cannot open include file 'mkl_vml.fi' for the programs: lapw0, lapw1 and lapw2? You have to setup your environment properly by sourcing two setup files for compiler and mkl. I guess, siteconfig even recommends this to you, otherwise search the old mailinglist. I've also found an additional compilation error probably because some kind of incompatibility between wien2k-10.1 and the new intel software: /opt/intel/composerxe-2011.0.084/bin/ia32/icc -c W2kutils.c W2kutils.c(131): warning #167: argument of type void (*)() is incompatible with parameter of type __sighandler_t signal ( SIGINT, w2ksignal_int ); /* Interrupt */ Also this was discussed in the mailing list before, but probably is only a warning. -- 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] wien2k flags for ifor 12.0 + mkl 10.3 ?
It works. Thanks you.! -Mensaje original- De: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Peter Blaha Enviado el: viernes, 19 de noviembre de 2010 14:46 Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] wien2k flags for ifor 12.0 + mkl 10.3 ? But, how you could fix the compilation error #5012 Cannot open include file 'mkl_vml.fi' for the programs: lapw0, lapw1 and lapw2? You have to setup your environment properly by sourcing two setup files for compiler and mkl. I guess, siteconfig even recommends this to you, otherwise search the old mailinglist. I've also found an additional compilation error probably because some kind of incompatibility between wien2k-10.1 and the new intel software: /opt/intel/composerxe-2011.0.084/bin/ia32/icc -c W2kutils.c W2kutils.c(131): warning #167: argument of type void (*)() is incompatible with parameter of type __sighandler_t signal ( SIGINT, w2ksignal_int ); /* Interrupt */ Also this was discussed in the mailing list before, but probably is only a warning. -- 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
[Wien] Potential Delta-sol
Hi there. For the potential (Delta-sol) in the reference Phys. Rev. Lett. 105, 196403 (http://prl.aps.org/abstract/PRL/v105/i19/e196403) Is possible use this potential in Wien2k? Regards Amilcar
[Wien] multilayers
Dear users I'm starting my study of multilayer, I wonder if anyone has struct to help me. Phd Antonio Vanderlei dos Santos
[Wien] problem with lapw1c
We are running WIEN2k 2010 in Linux (binary version). We have the this problem: We are trying to run a example without inverse symmetry (GaAs). The Wien2k generate the file $case.in1c and in2.c , but in the script run_lapw in the part lapw1c: total_exec lapw1 $it0 -c $para $nohns $readHinv0 the script run the lapw1 command. We have notice that in the 2009 version and in this part the script is total_exec lapw1c $it0 -c $para $nohns $readHinv0 What I mean is, you say that in the case of $case.in1c we must run with lapw1c but the script run_lapw try to execute lapw1, is this correct or I would change lapw1 for lapw1c. Well, in addition, we have made this change, but always appear the next error (with or whitout lapw1c). LAPW1 END Stop error And when we trace the program, the error appear in the line total_exec lapw1c $it0 -c $para $nohns $readHinv0 Any idea? Regards Amilcar
[Wien] FORTRAN STOP SECLR4 - Error
Dear all, i'm trying to calculate the elastic constant of an hexagonal structure every thing is good but when i do a monoclinic distortion i found an error FORTRAN STOP LAPW0 END FORTRAN STOP SECLR4 - Error how to fix this error Thank you in advanced -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101119/51abb5a3/attachment.html
No subject
local rotation matrix - New local rotation matrix in global orthogonal system new x new y new z LOCAL ROT MATRIX: -0.7643046 0.6448554 0.000 0.6042329 0.7161574 0.3493153 0.2252578 0.2669833-0.9370053 --- another choice of local rotation matrix --- New local rotation matrix in global orthogonal system new x new y new z LOCAL ROT MATRIX:0.7643046-0.6448554 0.000 -0.6042329-0.7161574 0.3493153 -0.2252578-0.2669833-0.9370053 (Compared with previous one, newx -- -newx, newy -- -newy) These two chocies should give same decomposition of d-states into five different orbitals. But, qtl gives completely different decomposition for these two choices. The problem only arises when local coordinates are specified in case.inq. If I modify local rot matrix in case.struct and execute qtl program, the problem does not appear. In my understanding, the problem arises from the definition of local rotation matrix in QTL code. When genrating local rot matrix in QTL, column and row are interchanged compared with lapw2 and other program. When I modified QTL code and used same defnition as in lapw2, I got expected results. Attached file is modified qtlmain.f. (v10.1, tested only for non spin-orbit case) Best regards, -- National Institute for Materials Science (NIMS) Computational Materials Science Center (CMSC) Masao Arai --Boundary_(ID_mCpo2DQOnEfdFVv6S7Rfrw) Content-type: text/x-fortran; charset=utf-8; name=qtlmain.f Content-transfer-encoding: 7BIT Content-disposition: attachment; filename=qtlmain.f PROGRAM QTLMAIN ! Program QTL calculates atomic-site projected densities of states. ! For description of program see 'QTL-Technical Report' USE param USE struct USE case USE sym2 USE com USE abc IMPLICIT REAL*8 (A-H,O-Z) complex*16 trmat(-7:7,-7:7),dimag,qtl1(24) dimensionrcf(14,14),xx(3),xz(3),acf(14),bcf(14) CHARACTER*4 adum CHARACTER*5 MODSYM,CHAR CHARACTER*10KNAME CHARACTER*11 STATUS,FORM CHARACTER*67 ERRMSG CHARACTER*80 DEFFN, ERRFN CHARACTER*80 FNAME,FNAME1,enefn,enefnd,qtlfn CHARACTER*80 VECFN CHARACTER*161TEXT REAL*8,ALLOCATABLE :: qtle(:,:),eb(:),suml(:) real*8 qtle1(6144) ! JR: for merging files with popmat=88 or 99 INTEGER,ALLOCATABLE :: ieband(:),kL1(:) INTEGER IPROC,popmat,qsplit,symmetrize LOGICAL SO,cmplx COMMON /GENER/ BR1(3,3),BR2(3,3) COMMON /RADFU/ RRAD1(NRAD,0:LMAX2),RADE1(NRAD,0:LMAX2), RRAD2(NRAD,0:LMAX2),RADE2(NRAD,0:LMAX2) COMMON /PROC/VECFN(2) COMMON /IPROC/ IPROC DIMENSION S(3),saveiz(3,3) DIMENSION xnew(3), ynew(3), znew(3) DATA SO /.false./,cmplx /.false./ !--- dimag=(0.,1.) CALL GTFNAM(DEFFN,ERRFN,IPROC) CALL ERRFLG(ERRFN,'Error in QTL') nspin1=1 ! nspin1=2 changed 5.4.08 PN OPEN (1,FILE=DEFFN,STATUS='OLD',ERR=910) iso=1 iso2=1 10 CONTINUE READ (1,*,END=20,ERR=960) IUNIT,FNAME,STATUS,FORM,IRECL OPEN (IUNIT,FILE=FNAME,STATUS=STATUS,FORM=FORM,ERR=920) if(iunit.eq.9) VECFN(1)=FNAME if(iunit.eq.10) VECFN(2)=FNAME if(iunit.eq.18) then do i=80,5,-1 if(fname(i:i).ne.' ') then if(fname(i-2:i).eq.'pup') nspin1=2 if(fname(i-2:i).eq.'pdn') nspin1=2 ! added 10.07.08 PN ! if(fname(i-2:i).eq.'vsp') nspin1=1 changed 5.4.08 PN endif enddo endif if(iunit==31) qtlfn=fname if(iunit==59) enefnd=fname if(iunit==60) enefn=fname if(iunit.eq.7) then read(iunit,123,end=12)adum 123 format(A5) cmplx=.true. 12 continue end if if(iunit.eq.9) then do i=80,1,-1 if(fname(i:i).ne.' ') then if(fname(i-1:i).eq.'so') then SO=.true. iso=2 iso2=1 cmplx=.true. endif ! JR: if(fname(i-3:i).eq.'soup') then if((fname(i-3:i).eq.'soup').or.(fname(i-3:i).eq.'sodn')) then SO=.true. iso=2 iso2=2 cmplx=.true. endif goto 10 endif enddo endif GOTO 10 20 CONTINUE CLOSE (1) !.READ STRUCT CALL init_struct
No subject
correct and calculated the total Energy in a field along z. The MAE now is the difference between that value and the one calculated with the field perpendicular z. So you do a second calculation with that field orientation. And that's where things get tricky: you have to subtract two large numbers (the total energies) to obtain a number which is especially in your case VERY small. To see how small express the experimental MAE in Ry, the units of :ENE in case.scf. You will see how many significant digits you will need (and, probably, despair). Then be very carefull to converge your calculations in energy better than that, and that nothing but the field direction changes between the two calculations. The catch here is that the field will most probably lower symmetry and in a different way for the two directions. From there on, the unit cell, the k-mesh ... change which might very well change the result of the calculation by such a tiny energy. So you should do the calculation in supercell where the symmetry is the same for both field directions. I hope this helps Martin On Wed, 20 Apr 2011 22:13:27 +0400, ?? shikhman.irina at gmail.com wrote: Dear Dr.Blaha and WIEN2K users, I'm beginner user of Wien2k. For my scientific job I need to calculate Magnetocrystalline Anisotropy energy (MAE) of magnetite Fe3O4. I have read User Guide and Orbital package in WIEN (P.Novak, 2002), but I don't understand, how to do this calculations. May be, I have to specify my actions step by step. 1) After init.calc. I made case.inorb file with external field 3 2 0 BROYD 0.3 2 1 2 3 1 2 9. 0. 0. 1. 2) Then I ran single program called orb 3) After that, I ran SCF calculations I think, that result of this calculations is in the SCF files. So I analysed SCF-files and I saw that total Energy almost the same as one in my previous calculations without external field. I'll be very pleased if anyone would tell me, what was wrong in my actions. Best regards, Irina ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Dr. Martin Pieper Karl-Franzens University Experimentalphysik Universit??tsplatz 5 A-8010 Graz Austria Tel. +43-1-58801-13132 +43-316-380-8564
No subject
latest WIEN2k version. Maybe upgrading helps ?br br br br Am 05.06.2011 16:05, schrieb shamik chakrabarti:br blockquote class=3Dgmail_quote style=3Dmargin:0 0 0 .8ex;border-left:1p= x #ccc solid;padding-left:1exdiv class=3Dim Dear Dr. Peter Blaha Sir,br br =A0 =A0 =A0As you have told we have tried the part of the calculations:br= =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 x lapw1 -c -up= br =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 x lapw1 -c -dn= br .there is no error, thenbr =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 x lapw2 -c -qt= l -upbr =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 x lapw2 -c -qt= l -dnbr ..again there is no error. Then we went to DOS calculationthere the= 1st step is x lapw2 -c -qtl -up amp; we have face no errors...but we have= done the same thing for the spinbr down case x lapw2 -c -qtl -dn there was an error!!!.the error is as fol= lows::br br =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0Commandline: x lapw2 -dn -qtl -cbr= br Program input is: quot;quot;br br/div /usr/local/Wien2K/lapw2c: /opt/intel/mkl/a href=3Dhttp://10.2.1.017/lib/e= m64t/libiomp5.so target=3D_blank10.2.1.017/lib/em64t/libiomp5.so/a l= t;a href=3Dhttp://10.2.1.017/lib/em64t/libiomp5.so; target=3D_blankhtt= p://10.2.1.017/lib/em64t/libiomp5.so/agt;: no version information availa= ble (required bydiv class=3Dim br /usr/local/Wien2K/lapw2c)br br forrtl: severe (39): error during read, unit 10, file /home/sudhir/wien_com= putes/FeCr1VAl_SP/./FeCr1VAl_SP.vectordnbr br ImagePCRoutineLineSourcebr br lapw2c005121EDUnknownUnknownUnknownbr br lapw2c00510CF5UnknownUnknownUnknownbr br lapw2c004BCC89UnknownUnknownUnknownbr br lapw2c0047970DUnknownUnknownUnknownbr br lapw2c00478F5AUnknownUnknownUnknownbr br lapw2c0049330AUnknownUnknownUnknownbr br lapw2c0046B1DFread_vec_153read_vec_tmp_.Fbr br lapw2c0044A324l2main_508l2main_tmp_.Fbr br lapw2c0045CF4EMAIN__543lapw2_tmp_.Fbr br lapw2c0040359CUnknownUnknownUnknownbr br libc.so.6003343E1EA4DUnknownUnknownUnknownbr br lapw2c00403499UnknownUnknownUnknownbr br 9.000u 1.032s 0:03.35 299.4%0+0k 0+11752io 0pf+0wbr br error: command/usr/local/Wien2K/lapw2c dnlapw2.deffailedbr br br Sir these we have obtained by following your advice. Looking forward to you= .br br br with best regards,br br Shamik Chakrabartibr br br br/divdiv class=3Dim On Sun, Jun 5, 2011 at 11:32 AM, Peter Blaha lt;a href=3Dmailto:pblaha at t= heochem.tuwien.ac.at target=3D_blankpblaha at theochem.tuwien.ac.at/a l= t;mailto:a href=3Dmailto:pblaha at theochem.tuwien.ac.at target=3D_blank= pblaha at theochem.tuwien.ac.at/agt;gt; wrote:br br =A0 =A0Did you try to repeat part of the calculations ?br br =A0 =A0x lapw1 -upbr =A0 =A0x lapw1 -dnbr br =A0 =A0x lapw2 -up -qtlbr =A0 =A0x lapw2 -dn -qtlbr br =A0 =A0Am 05.06.2011 06:56, schrieb shamik chakrabarti:br br =A0 =A0 =A0 =A0Dear wien2k users,br =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0We = have written about this problem before. We are still facing the error. Any = help in this regard will be very helpful for us.br br =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0We have= run one spin polarize calculation on FeCrVAl. After completion of SCF cycl= e when we tried to plot DOS we got the following error message::br br/div =A0 =A0 =A0 =A0/usr/local/Wien2K/lapw2c: /opt/intel/mkl/a href=3Dhttp://= 10.2.1.017/lib/em64t/libiomp5.so target=3D_blank10.2.1.017/lib/em64t/li= biomp5.so/a lt;a href=3Dhttp://10.2.1.017/lib/em64t/libiomp5.so; targe= t=3D_blankhttp://10.2.1.017/lib/em64t/libiomp5.so/agt; lt;a href=3D= http://10.2.1.15/lib/em64t/libiomp5.so; target=3D_blankhttp://10.2.1.15= /lib/em64t/libiomp5.so/agt;: no versiondiv div/divdiv class=3Dh5br =A0 =A0 =A0 =A0information available (required bybr br =A0 =A0 =A0 =A0/usr/local/Wien2K/lapw2c)br =A0 =A0 =A0 =A0forrtl: severe (67): input statement requires too much data= , unit 10, file /home/sudhir/wien_computes/FeCr1VAl_SP/./FeCr1VAl_SP.vector= upbr =A0 =A0 =A0 =A0Image =A0 =A0 =A0 =A0 =A0 =A0 =A0PC =A0 =A0 =A0 =A0 =A0 =A0= =A0 =A0Routine =A0 =A0 =A0 =A0 =A0 =A0Line =A0 =A0 =A0 =A0Sourcebr =A0 =A0 =A0 =A0lapw2c =A0 =A0 =A0 =A0 =A0 =A0 005121ED =A0Unknown = =A0 =A0 =A0 =A0 =A0 =A0 =A0 Unknown =A0Unknownbr =A0 =A0 =A0 =A0lapw2c =A0 =A0 =A0 =A0 =A0 =A0 00510CF5 =A0Unknown = =A0 =A0 =A0 =A0 =A0 =A0 =A0 Unknown =A0Unknownbr =A0 =A0 =A0 =A0lapw2c =A0 =A0 =A0 =A0 =A0 =A0 004BCC89 =A0Unknown = =A0 =A0 =A0 =A0 =A0 =A0 =A0 Unknown =A0Unknownbr =A0 =A0 =A0 =A0lapw2c =A0 =A0 =A0 =A0 =A0 =A0 0047970D =A0Unknown = =A0 =A0 =A0 =A0 =A0 =A0 =A0 Unknown =A0Unknownbr =A0 =A0 =A0 =A0lapw2c =A0 =A0 =A0 =A0 =A0 =A0 00478F5A =A0Unknown = =A0 =A0 =A0 =A0 =A0 =A0 =A0 Unknown =A0Unknownbr =A0 =A0 =A0 =A0lapw2c =A0 =A0 =A0 =A0 =A0 =A0 00494377 =A0Unknown =
No subject
latest WIEN2k version. Maybe upgrading helps ? Am 05.06.2011 16:05, schrieb shamik chakrabarti: Dear Dr. Peter Blaha Sir, As you have told we have tried the part of the calculations: x lapw1 -c -up x lapw1 -c -dn .there is no error, then x lapw2 -c -qtl -up x lapw2 -c -qtl -dn ..again there is no error. Then we went to DOS calculationthere the= 1st step is x lapw2 -c -qtl -up we have face no errors...but we have don= e the same thing for the spin down case x lapw2 -c -qtl -dn there was an error!!!.the error is as fol= lows:: Commandline: x lapw2 -dn -qtl -c Program input is: /usr/local/Wien2K/lapw2c: /opt/intel/mkl/10.2.1.017/lib/em64t/libiomp5.soh= ttp://10.2.1.017/lib/em64t/libiomp5.so http://10.2.1.017/lib/em64t/libiom= p5.so: no version information available (required by /usr/local/Wien2K/lapw2c) forrtl: severe (39): error during read, unit 10, file /home/sudhir/wien_com= putes/FeCr1VAl_SP/./FeCr1VAl_SP.vectordn ImagePCRoutineLineSource lapw2c005121EDUnknownUnknownUnknown lapw2c00510CF5UnknownUnknownUnknown lapw2c004BCC89UnknownUnknownUnknown lapw2c0047970DUnknownUnknownUnknown lapw2c00478F5AUnknownUnknownUnknown lapw2c0049330AUnknownUnknownUnknown lapw2c0046B1DFread_vec_153read_vec_tmp_.F lapw2c0044A324l2main_508l2main_tmp_.F lapw2c0045CF4EMAIN__543lapw2_tmp_.F lapw2c0040359CUnknownUnknownUnknown libc.so.6003343E1EA4DUnknownUnknownUnknown lapw2c00403499UnknownUnknownUnknown 9.000u 1.032s 0:03.35 299.4%0+0k 0+11752io 0pf+0w error: command/usr/local/Wien2K/lapw2c dnlapw2.deffailed Sir these we have obtained by following your advice. Looking forward to you= . with best regards, Shamik Chakrabarti On Sun, Jun 5, 2011 at 11:32 AM, Peter Blaha pblaha at theochem.tuwien.ac.at= mailto:pblaha at theochem.tuwien.ac.at mailto:pblaha at theochem.tuwien.ac.atm= ailto:pblaha at theochem.tuwien.ac.at wrote: Did you try to repeat part of the calculations ? x lapw1 -up x lapw1 -dn x lapw2 -up -qtl x lapw2 -dn -qtl Am 05.06.2011 06:56, schrieb shamik chakrabarti: Dear wien2k users, We have written about this problem befor= e. We are still facing the error. Any help in this regard will be very help= ful for us. We have run one spin polarize calculation = on FeCrVAl. After completion of SCF cycle when we tried to plot DOS we got = the following error message:: /usr/local/Wien2K/lapw2c: /opt/intel/mkl/10.2.1.017/lib/em64t/libiom= p5.sohttp://10.2.1.017/lib/em64t/libiomp5.so http://10.2.1.017/lib/em64t= /libiomp5.so http://10.2.1.15/lib/em64t/libiomp5.so: no version information available (required by /usr/local/Wien2K/lapw2c) forrtl: severe (67): input statement requires too much data, unit 10= , file /home/sudhir/wien_computes/FeCr1VAl_SP/./FeCr1VAl_SP.vectorup Image PCRoutineLine= Source lapw2c 005121ED Unknown Unknown = Unknown lapw2c 00510CF5 Unknown Unknown = Unknown lapw2c 004BCC89 Unknown Unknown = Unknown lapw2c 0047970D Unknown Unknown = Unknown lapw2c 00478F5A Unknown Unknown = Unknown lapw2c 00494377 Unknown Unknown = Unknown lapw2c 0049205A Unknown Unknown = Unknown lapw2c 0046B112 read_vec_ 152 = read_vec_tmp_.F lapw2c 0044A324 l2main_ 508 = l2main_tmp_.F lapw2c 0045CF4E MAIN__543 = lapw2_tmp_.F lapw2c 0040359C Unknown Unknown = Unknown libc.so.6 003343E1EA4D Unknown Unknown = Unknown lapw2c 00403499 Unknown Unknown = Unknown 0.238u 0.186s 0:00.39 105.1%0+0k 0+4288io 0pf+0w error: command /usr/local/Wien2K/lapw2c uplapw2.def failed Only in this calculation this error is appearing. We have also calcu= lated FeMnVAl and in that case no errors appeared during DOS calculation. A= ny response in this regard will be very helpful for us. Thank you in advance. with regards, -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA ___ Wien mailing
No subject
Thanks in advance R.K.Thapa India --0015175cd264a605b904a55363a9 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Wieners,=A0divFrom where can one download the=A0span class=3DApple= -style-span style=3Dfont-family: arial, sans-serif; font-size: 13px; Bo= ltztrap code ?/span/divdivspan class=3DApple-style-span style=3Df= ont-family: arial, sans-serif; font-size: 13px; Thanks in advance/span= /div divspan class=3DApple-style-span style=3Dfont-family: arial, sans-ser= if; font-size: 13px; R.K.Thapa/span/divdivspan class=3DApple-styl= e-span style=3Dfont-family: arial, sans-serif; font-size: 13px; India/= span/div --0015175cd264a605b904a55363a9--
