[Wien] Cannot find hex2rhomb w2web
Running wien2k_08.3. The user guide, dated April 24, 2008, says that hex2rhomb can be found under Run Programs, then Other Goodies from w2web on page 40. Was this removed with a later version of w2web, because I don't see it? Or is there a setting to that must be changed somewhere to activate this feature? Gavin -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20081006/4e52e729/attachment.html
[Wien] array FJ lower bound error with ifort 12
Hi Wien2k Users, Does anyone have a fix for the runtime error below? Is one of the older ifort 12 versions more stable? Operating System: Red Hat Enterprise Linux 6.0 Compilers: composer_xe_2011_sp1.6.233 (ifort 12.1.0 + mkl, 30 day evaluation), cc 4.4.4 20100726 Processor: Dual Quad Core Intel Xeon E5606 Memory: 6x2 GB 1333 MHz DDR3 ECC SDRAM WIEN2k_11.1 (Release 14/6/2011) Compiles without errors with the following settings. Compiler options: -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -O1 -xHost -traceback -g -check bounds Linker Flags: -L/opt/intel/composer_xe_2011_sp1.6.233/compiler/lib/intel64 -openmp -lpthread Preprocessor flag: '-DParallel' R_LIB (LAPACK+BLAS): -L/opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64 -lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread Shared Memory Architecture: y MPI and Scalapack: n Runtime error with TiC example with 1000 k-points: cd /home/wien/wiendata/TiC; run_lapw -cc 0.0001 -NI LAPW0 END LAPW1 END forrtl: severe (408): fort: (3): Subscript #1 of the array FJ has value -2147483648 which is less than the lower bound of 1 Image PC Routine Line Source lapw2 005B7A6A UnknownUnknown Unknown lapw2 005B6566 Unknown Unknown Unknown lapw2 00566B80Unknown Unknown Unknown lapw2 005233EFUnknown Unknown Unknown lapw2 00523911 Unknown Unknown Unknown lapw2 00507CEC sphbes_ 69 sphbes.f lapw2 0048E3AD harmon_ 13 harmon.f lapw2 004A14FA l2main_ 671 l2main_tmp_.F lapw2 004D4845MAIN__ 564 lapw2_tmp_.F lapw2 00403C5CUnknown Unknown Unknown libc.so.6 003E5321EC5D Unknown Unknown Unknown lapw2 00403B59Unknown Unknown Unknown stop error Note: For 100 k-points, runs without error and converges with 12 cycles. Thanks, Gavin
[Wien] array FJ lower bound error with ifort 12
Dr. Blaha, Using composerxe-2011.3.174 as suggested, it works. Thanks, Gavin On 9/6/2011 9:28 AM, Peter Blaha wrote: So it seems Intel did it again! We had similar problems with very early versions of ifort 12, but intermediate versions were fine. Either try to get a different version (I'm using composerxe-2011.3.174 and this is fine), or try to compile the corresponding routine without optimization (-O0). But experience from early ifort 12 version showed that in several routines errors could occur, simply because intel does speculative calculations, ignoring if statements, which should direct the program to jump out of a loop. I'm wondering how long it takes for Intel to produce a stable version again. Am 06.09.2011 16:10, schrieb Gavin Abo: Hi Wien2k Users, Does anyone have a fix for the runtime error below? Is one of the older ifort 12 versions more stable? Operating System: Red Hat Enterprise Linux 6.0 Compilers: composer_xe_2011_sp1.6.233 (ifort 12.1.0 + mkl, 30 day evaluation), cc 4.4.4 20100726 Processor: Dual Quad Core Intel Xeon E5606 Memory: 6x2 GB 1333 MHz DDR3 ECC SDRAM WIEN2k_11.1 (Release 14/6/2011) Compiles without errors with the following settings. Compiler options: -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -O1 -xHost -traceback -g -check bounds Linker Flags: -L/opt/intel/composer_xe_2011_sp1.6.233/compiler/lib/intel64 -openmp -lpthread Preprocessor flag: '-DParallel' R_LIB (LAPACK+BLAS): -L/opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64 -lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread Shared Memory Architecture: y MPI and Scalapack: n Runtime error with TiC example with 1000 k-points: cd /home/wien/wiendata/TiC; run_lapw -cc 0.0001 -NI LAPW0 END LAPW1 END forrtl: severe (408): fort: (3): Subscript #1 of the array FJ has value -2147483648 which is less than the lower bound of 1 Image PC Routine Line Source lapw2 005B7A6A Unknown Unknown Unknown lapw2 005B6566 Unknown Unknown Unknown lapw2 00566B80 Unknown Unknown Unknown lapw2 005233EF Unknown Unknown Unknown lapw2 00523911 Unknown Unknown Unknown lapw2 00507CEC sphbes_ 69 sphbes.f lapw2 0048E3AD harmon_ 13 harmon.f lapw2 004A14FA l2main_ 671 l2main_tmp_.F lapw2 004D4845 MAIN__ 564 lapw2_tmp_.F lapw2 00403C5C Unknown Unknown Unknown libc.so.6 003E5321EC5D Unknown Unknown Unknown lapw2 00403B59 Unknown Unknown Unknown stop error Note: For 100 k-points, runs without error and converges with 12 cycles. Thanks, Gavin ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] x xspec runtime error
Dear Dr. Blaha and Wien2k users, When running x xspec, I get the error shown below. It looks like there is an infinite loop from lines 170 to 180 in txspec.f that causes an array index to go out of the upper bound, but I don't have much Fortran experience. Should there be a condition (IEMAX?) and break or jump statement to get out of the 1 CONTINUE and goto 1 loop from line 170 and 180? forrt1: severe (408): fort: (2): Subscript #1 of the array ENE has value 771 which is greater than the upper bound 770 Image PC Routine LineSource ... txspec 00423085 MAIN__ 176 txspec.f ... stop error txspec xspec.def ... *Lines from file txspec.f in SRC_txspec.f* Line 170: I=0 1CONTINUE i=i+1 IF (LC.EQ.0) then READ(32,4713,END=2,ERR=913) ENE(i),DOS(i,1),DOS(i,3) ELSE READ(32,4713,END=2,ERR=913) ENE(i),DOS(i,1),DOS(i,2),DOS(i,3) ENDIF goto 1 2CONTINUE :Line 180 Thanks, Gavin -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110906/150f4cc8/attachment.htm
[Wien] x xspec runtime error
Hi Dr. Blaha, It happened with composerxe-2011.3.174. I thought it was a ifort 12 bug too. However, it also happened with ifort 11.1 update 9. I have since went back to composerxe-2011.3.174. I found that it only happens if you compile with the -check bounds option. I guess with the -check bounds, it doesn't like the loop break from the READ statement. Just realized that is probably what the END 2 in the read statement does. So I can either compile without the -check bounds or add IF (i.GT.IEMAX) goto 2 after line 172 in txspec.f as shown: I=0 1 CONTINUE i=i+1 *IF (i.GT.IEMAX) goto 2 !Added line* IF (LC.EQ.0) then READ(32,4713,END=2,ERR=913) ENE(i),DOS(i,1),DOS(i,3) ELSE READ(32,4713,END=2,ERR=913) ENE(i),DOS(i,1),DOS(i,2),DOS(i,3) ENDIF goto 1 2 CONTINUE Best Regards, Gavin On 9/7/2011 2:52 AM, Peter Blaha wrote: It should not happen ! Which compiler are you using ? Again one of the very new ifort 12.1 versions ?? (See ifort bugs in previous emails) The dimension is read from unit 32, and then it tries to read as many lines READ (32,4712) IEMAX allocate ( A1(NRAD,IEMAX), B1(NRAD,IEMAX)) allocate ( ENE(IEMAX)) allocate ( DOS(IEMAX,3),XI(IEMAX,2),X(IEMAX)) allocate ( XINTER(IEMAX),XOUT(IEMAX)) Eventually one could try for security to allocate the arrays ENE and DOS with IEMAX+1. Let me know if this fixes this problem. Am 07.09.2011 02:04, schrieb Gavin Abo: Dear Dr. Blaha and Wien2k users, When running x xspec, I get the error shown below. It looks like there is an infinite loop from lines 170 to 180 in txspec.f that causes an array index to go out of the upper bound, but I don't have much Fortran experience. Should there be a condition (IEMAX?) and break or jump statement to get out of the 1 CONTINUE and goto 1 loop from line 170 and 180? forrt1: severe (408): fort: (2): Subscript #1 of the array ENE has value 771 which is greater than the upper bound 770 Image PC Routine Line Source ... txspec 00423085 MAIN__ 176 txspec.f ... stop error txspec xspec.def ... *Lines from file txspec.f in SRC_txspec.f* Line 170: I=0 1 CONTINUE i=i+1 IF (LC.EQ.0) then READ(32,4713,END=2,ERR=913) ENE(i),DOS(i,1),DOS(i,3) ELSE READ(32,4713,END=2,ERR=913) ENE(i),DOS(i,1),DOS(i,2),DOS(i,3) ENDIF goto 1 2 CONTINUE :Line 180 Thanks, Gavin ___ 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/20110907/5d82b33b/attachment.htm
[Wien] x xspec runtime error
First, Dr. Marks, thanks for your explanation on the -check bounds option. It was in my compiler options temporarily only for debugging, because I got a SIGSEGV error with the recently released intel fortran compiler (composer_xe_2011_sp1.6.233). I found good debugging tips on the SIGSEGV error (i.e., how to find more information about the cause of the error) at http://software.intel.com/en-us/articles/determining-root-cause-of-sigsegv-or-sigbus-errors/. One was to use the -check bounds option. However, we found that composer_xe_2011_sp1.6.233 just does not work for the Wien2k code. Therefore, I'm using the composerxe-2011.3.174 version of the ifort 12 compiler. Lastly, Dr. Fecher, I agree that the DO WHILE loop is likely better readable for the compiler. However, I don't think that it addresses the out of bound array indexing. Therefore, I believe (i .GE. IEMAX .or. .NOT. EOF(32)) rather than (.NOT. EOF(32)) would be a better stop condition for the loop. If the syntax of (i .GE. IEMAX .or. .NOT. EOF(32)) is not quite right, it is due to my lack of Fortran experience. I believe that because the READ statement is called at the EOF and it reads into an array (probably not a concern if where reading into a single variable, then being copied into an array) that an access attempt is made outside the ENE(i) array. This could occur due to extra line read to determine the EOF. Though, the original code (CONTINUE-goto) works perfectly fine as is. However, the adjustment could be better coding practice. Kind Regards, Gavin On 9/8/2011 3:00 AM, Gerhard Fecher wrote: I guess a construct like i = 0 DO WHILE (.NOT. EOF(32)) i = i + 1 IF (LC.EQ.0) then READ(32,4713,ERR=913) ENE(i),DOS(i,1),DOS(i,3) ELSE READ(32,4713,ERR=913) ENE(i),DOS(i,1),DOS(i,2),DOS(i,3) ENDIF END DO would be better readable than the CONTINUE GOTO CONTINUE spaghetti (maybe also for the compiler) Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]quot; im Auftrag vonquot;Gavin Abo [gsabo at crimson.ua.edu] Gesendet: Mittwoch, 7. September 2011 02:04 Bis: wien at zeus.theochem.tuwien.ac.at Betreff: [Wien] x xspec runtime error Dear Dr. Blaha and Wien2k users, When running x xspec, I get the error shown below. It looks like there is an infinite loop from lines 170 to 180 in txspec.f that causes an array index to go out of the upper bound, but I don't have much Fortran experience. Should there be a condition (IEMAX?) and break or jump statement to get out of the 1 CONTINUE and goto 1 loop from line 170 and 180? forrt1: severe (408): fort: (2): Subscript #1 of the array ENE has value 771 which is greater than the upper bound 770 Image PC Routine LineSource ... txspec 00423085 MAIN__176 txspec.f ... stop error txspec xspec.def ... Lines from file txspec.f in SRC_txspec.f Line 170: I=0 1CONTINUE i=i+1 IF (LC.EQ.0) then READ(32,4713,END=2,ERR=913) ENE(i),DOS(i,1),DOS(i,3) ELSE READ(32,4713,END=2,ERR=913) ENE(i),DOS(i,1),DOS(i,2),DOS(i,3) ENDIF goto 1 2CONTINUE :Line 180 Thanks, Gavin ___ 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/20110908/f7704ce2/attachment.htm
[Wien] x xspec runtime error
Dr. Fecher, Oops, you are right. My logical expression was not correct. It should have been a less than or equal (i .LE. IEMAX .or. .NOT. EOF(32)). However, I would use your logical expression of (.not. (eof(32) .or. i.gt.iemax)), since it matches the thought process. Regarding 1) and 2), I believe this is already done in the code. Dr. Blaha previously posted: The dimension is read from unit 32, and then it tries to read as many lines READ (32,4712) IEMAX allocate ( A1(NRAD,IEMAX), B1(NRAD,IEMAX)) allocate ( ENE(IEMAX)) allocate ( DOS(IEMAX,3),XI(IEMAX,2),X(IEMAX)) allocate ( XINTER(IEMAX),XOUT(IEMAX)) Eventually one could try for security to allocate the arrays ENE and DOS with IEMAX+1. Best Regards, Gavin On 9/9/2011 2:30 AM, Gerhard Fecher wrote: you like to have the do while loop executed if i does not exceed iemax and the end of file is not reached what means (.not. (eof(32) .or. i.gt.iemax)) or similar by making use of the logical rules. if the dimensioning is a problem then I would preffer to 1) read in first the number nmax of datasets in the file (can be done with a similar loop reading a dummy instead of the arrays) 2) do the correct dimensioning of the arrays by allocation 3) rewind the file 4) read in the data in a do i=1, nmax loop Unfortunately, I have actually not enough time to do it in detail (as it might need to check the complete subroutine to avoid to introduce other bugs). Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]quot; im Auftrag vonquot;Gavin Abo [gsabo at crimson.ua.edu] Gesendet: Donnerstag, 8. September 2011 18:14 Bis: wien at zeus.theochem.tuwien.ac.at Betreff: Re: [Wien] x xspec runtime error First, Dr. Marks, thanks for your explanation on the -check bounds option. It was in my compiler options temporarily only for debugging, because I got a SIGSEGV error with the recently released intel fortran compiler (composer_xe_2011_sp1.6.233). I found good debugging tips on the SIGSEGV error (i.e., how to find more information about the cause of the error) at http://software.intel.com/en-us/articles/determining-root-cause-of-sigsegv-or-sigbus-errors/. One was to use the -check bounds option. However, we found that composer_xe_2011_sp1.6.233 just does not work for the Wien2k code. Therefore, I'm using the composerxe-2011.3.174 version of the ifort 12 compiler. Lastly, Dr. Fecher, I agree that the DO WHILE loop is likely better readable for the compiler. However, I don't think that it addresses the out of bound array indexing. Therefore, I believe (i .GE. IEMAX .or. .NOT. EOF(32)) rather than (.NOT. EOF(32)) would be a better stop condition for the loop. If the syntax of (i .GE. IEMAX .or. .NOT. EOF(32)) is not quite right, it is due to my lack of Fortran experience. I believe that because the READ statement is called at the EOF and it reads into an array (probably not a concern if where reading into a single variable, then being copied into an array) that an access attempt is made outside the ENE(i) array. This could occur due to extra line read to determine the EOF. Though, the original code (CONTINUE-goto) works perfectly fine as is. However, the adjustment could be better coding practice. Kind Regards, Gavin On 9/8/2011 3:00 AM, Gerhard Fecher wrote: I guess a construct like i = 0 DO WHILE (.NOT. EOF(32)) i = i + 1 IF (LC.EQ.0) then READ(32,4713,ERR=913) ENE(i),DOS(i,1),DOS(i,3) ELSE READ(32,4713,ERR=913) ENE(i),DOS(i,1),DOS(i,2),DOS(i,3) ENDIF END DO would be better readable than the CONTINUE GOTO CONTINUE spaghetti (maybe also for the compiler) Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-bounces at zeus.theochem.tuwien.ac.atmailto:wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.atmailto:wien-bounces at zeus.theochem.tuwien.ac.at]quot; im Auftrag vonquot;Gavin Abo [gsabo at crimson.ua.edumailto:gsabo at crimson.ua.edu] Gesendet: Mittwoch, 7. September 2011 02:04 Bis: wien at zeus.theochem.tuwien.ac.atmailto:wien at zeus.theochem.tuwien.ac.at Betreff: [Wien] x xspec runtime error Dear Dr. Blaha and Wien2k users, When running x xspec, I get the error shown below. It looks like there is an infinite loop from lines 170 to 180 in txspec.f that causes an array index to go out of the upper bound, but I don't have much Fortran experience. Should there be a condition (IEMAX
[Wien] x xspec runtime error
Dr. Fecher, Yes, I did check how much data there was in the case.dos1ev. NENRG was 770, and there were 770 lines of data starting at line 4 and going until the end of the file. This is the same as you described. It also seems to me that there is no need to check the eof and to use your DO loop until IEMAX is reached. Though, as you stated, no error with NENRG or dos data sets is assumed. Best Regards, Gavin On 9/12/2011 1:45 AM, Gerhard Fecher wrote: Did you check how much data you have in case.dos1ev ? in the second line of that file you should find the number of dos data sets NENRG= 770 (number where youre case stopped with the error, indeed it may be different for other cases) this should be the same as the number of data in line 4 and following, as IEMAX is read from that line As I told, I had no time to have a look into the code, after I have seen it it seems to me that it is not needed to check whether the eof is reached. Supposed there is no error in NENERG possible when the case.dos1ev file is written, the loop may just be DO i=1, IEMAX IF (LC.EQ.0) then READ(32,4713,ERR=913) ENE(i),DOS(i,2),DOS(i,3) ELSE READ(32,4713,ERR=913) ENE(i),DOS(i,1),DOS(i,2),DOS(i,3) ENDIF END DO and there is no need for any GOTO CONTINUEs, or other constructs to test the eof. Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]quot; im Auftrag vonquot;Gavin Abo [gsabo at crimson.ua.edu] Gesendet: Freitag, 9. September 2011 14:47 Bis: wien at zeus.theochem.tuwien.ac.at Betreff: Re: [Wien] x xspec runtime error Dr. Fecher, Oops, you are right. My logical expression was not correct. It should have been a less than or equal (i .LE. IEMAX .or. .NOT. EOF(32)). However, I would use your logical expression of (.not. (eof(32) .or. i.gt.iemax)), since it matches the thought process. Regarding 1) and 2), I believe this is already done in the code. Dr. Blaha previously posted: The dimension is read from unit 32, and then it tries to read as many lines READ (32,4712) IEMAX allocate ( A1(NRAD,IEMAX), B1(NRAD,IEMAX)) allocate ( ENE(IEMAX)) allocate ( DOS(IEMAX,3),XI(IEMAX,2),X(IEMAX)) allocate ( XINTER(IEMAX),XOUT(IEMAX)) Eventually one could try for security to allocate the arrays ENE and DOS with IEMAX+1. Best Regards, Gavin On 9/9/2011 2:30 AM, Gerhard Fecher wrote: you like to have the do while loop executed if i does not exceed iemax and the end of file is not reached what means (.not. (eof(32) .or. i.gt.iemax)) or similar by making use of the logical rules. if the dimensioning is a problem then I would preffer to 1) read in first the number nmax of datasets in the file (can be done with a similar loop reading a dummy instead of the arrays) 2) do the correct dimensioning of the arrays by allocation 3) rewind the file 4) read in the data in a do i=1, nmax loop Unfortunately, I have actually not enough time to do it in detail (as it might need to check the complete subroutine to avoid to introduce other bugs). Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]quot; im Auftrag vonquot;Gavin Abo [gsabo at crimson.ua.edu] Gesendet: Donnerstag, 8. September 2011 18:14 Bis: wien at zeus.theochem.tuwien.ac.at Betreff: Re: [Wien] x xspec runtime error First, Dr. Marks, thanks for your explanation on the -check bounds option. It was in my compiler options temporarily only for debugging, because I got a SIGSEGV error with the recently released intel fortran compiler (composer_xe_2011_sp1.6.233). I found good debugging tips on the SIGSEGV error (i.e., how to find more information about the cause of the error) at http://software.intel.com/en-us/articles/determining-root-cause-of-sigsegv-or-sigbus-errors/. One was to use the -check bounds option. However, we found that composer_xe_2011_sp1.6.233 just does not work for the Wien2k code. Therefore, I'm using the composerxe-2011.3.174 version of the ifort 12 compiler. Lastly, Dr. Fecher, I agree that the DO WHILE loop is likely better readable for the compiler. However, I don't think that it addresses the out of bound array indexing. Therefore, I believe (i .GE. IEMAX .or. .NOT. EOF(32)) rather than (.NOT. EOF(32)) would be a better stop condition for the loop. If the syntax of (i .GE. IEMAX .or. .NOT. EOF(32)) is not quite right, it is due to my
[Wien] optimization notes- Marks2004
Hi Viktor, Yes, enter ls .min* in the command line in the directory where you believe .min_hess is to see it. It doesn't execute, ls gives a file listing. Files that start with dot (.) are hidden (with just ls). You should see all of them with the command ls -a (-a stands for all files). However, the ls .min* confines the listing. The * is a wildcard (http://unix.t-a-y-l-o-r.com/USwild.html). Basically, it says show all. In this case (.min*), it shows all files that start with .min like .min_hess and .minrestart if they exist. I don't know what files you need to keep and delete, but hope this helps. Good luck, Gavin On 9/18/2011 10:11 AM, Viktor Zano wrote: I need somehow full answer: Is ls .min* written in comand line? What is the meaning of * after min? Is this a way to show the hidden file or execute? Which files to keep and which to delete? - Original Message - From: Laurence Marks L-marks at northwestern.edu Date: Saturday, September 17, 2011 17:15 Subject: Re: [Wien] optimization notes- Marks2004 To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Do ls .min* -- the file is .min_hess not case.min_hess Files with a . in front of them often are hidden, i.e. they do not show up with a normal ls command. 2011/9/17 Viktor Zano zanov at bgu.ac.il: I am running wien version 10.1 on a Intel machine (quad- core) with operating system ubunto 10.04 LTS (the Lucid lynx). The purpose of my calculations is relaxation of the structure (mini positions). Since it didn't converge, I used Prof. Marks optimization notes: I used lower k-points (30 in IBZ instead of 120), 5 mRy/bohr, Energy conv' creterion: 0.005, using the command line (I didn't use the -NI switch): min -j 'runsp_lapw -l -i 50 -ec 0.005 -fc 5.0 it'. It did well and converges even bellow 2 mRy/bohr, Energy conv' 0.02. Now, I want to do the same calculation but with 120 k-points in IBZ, 2 mRy/bohr, Energy conv' creterion: 0.0001. Acording to optimization notes, in order to use the Hessian estimate instead of the default, I have to copy .min_hess to .minrestart and delete old case.tmpM and case.finM. The problem is I don't have .min_hess but I have .hess. I don't have .minrestart, but have .inm_resart_st. How can I progress (I can use the new relaxed atomic positions, but what about the hesian?) _ Victor Y. Zenou PhD student Department of Materials Engineering BGU? ___ 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 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien _ Victor Y. Zenou PhD student Department of Materials Engineering BGU ? ___ 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/20110918/a352a7a3/attachment.htm
[Wien] errors during instalation.
The latest version of ifort (Composer XE 2011 Update 7) will likely not compile Wien2k correctly. Try Composer XE 2011 Update 3 (composerxe-2011.3.174), it seems stable for Wien2k. The lapw0 error is probably because you need to change the compiler optimization flag to -O1. By default, it might be -O3, which has been known to break code loops using ifort 12. In the directory of Wien2k files, try the following command to rerun the installation in the terminal: ./siteconfig_lapw Alternatively, you can type: ./siteconfig - Selecting the O option should take you where you can check or set the compiler flag to -O1. Also, try searching the mailing list archive (http://www.wien2k.at/reg_user/index.html) for similar discussions. Hope this helps. On 11/7/2011 2:08 PM, Zahra Talebi wrote: Hi dear user, We tried to instal the new version of wien with the latest version of ifort on our university computer. our computer have centos 5.5 and is 32 bit. During the instalation, we accept any recomendation that the program give us, but at the end of instalation we got alot of errors. we didn`t know how to solve the errors, for now we can open the wien page after typing w2web in the terminal but when we try to run an example in the begining of run it will give an error and would say it cannot find lapw0. There is a part during instalation which wien ask us about the address of library and some things else in that place we just accept what the computer had recommend, but now we think we have to change it. How can we go back to that part? Do we have to start instalation again. I am sorry if my question is so bad, I just don`t know how I have to explaina bout my problem. thanks for your help -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/2007/3df5365e/attachment.htm
[Wien] core dumped
Hi Susanta, It looks like you are using update 7 of composer xe: l_fcompxe_intel64_2011.*7*.256 First, try compiling with -O1 instead of -O2. If you still get an error, it is probably another broken version 12 of the ifort compiler for Wien2k. Update 3 seems to be stable, l_fcompxe_intel64_2011.3.174 If you want to save time, try compiling with update 3 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 and lapw1.def failed. My compiler options are as below current:FOPT:-FR -w -mp1 -prec_div -pad -ip -O2 -DINTEL_VML -traceback current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback current:LDFLAGS:$(FOPT) -L/opt/intel/composer_xe_2011_sp1/lib/intel64 -lsvml -openmp -lpthread current:DPARALLEL:'-DParallel' current:R_LIBS:-L/opt/intel/composer_xe_2011_sp1/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread error: command /home/surendra/wien2k/lapw1 uplapw1.def failed 56.313u 1.337s 0:16.06 358.9% 0+0k 0+2296io 0pf+0w lapw1 -up (17:20:45) Abort (core dumped) lapw0(17:20:13) 31.238u 0.175s 0:31.57 99.4% 0+0k 0+7400io 0pf+0w cycle 1 (Thu Nov 10 17:20:13 IST 2011) (400/99 to go) start(Thu Nov 10 17:20:13 IST 2011) with lapw0 (400/99 to go) using WIEN2k_11.1 (Release 14/6/2011) in /home/surendra/wien2k on mishra with PID 4120 Calculating Sm_Cr in /root/wien_simuls/Sm_Cr I am using the current ifort i.e. composer_xe_2011_sp1 (l_fcompxe_intel64_2011.7.256). can anyone suggest what can be the problem ? thanking in advance with regards susanta ___ 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/2010/0748aa39/attachment-0001.htm
[Wien] errors during instalation.
You can get composerxe-2011.3.174 from the Intel website. You or your administrator should have received a link from Intel that directs you to where you can get the file. If not, you may need to register to get an email with the download link to the latest and previous versions of composer xe. You can register at: https://registrationcenter.intel.com/RegCenter/Register.aspx To install, you should be able to decompress the file ( tar -zxvf) and then run the install script (install.sh). Then, make sure your environmental variables are set as Maxim described in response to you post. It is a good idea to remove Update 7 first if you don't need it of other work. There should be an uninstall script for removal (maybe, uninstall.sh). Gavin On 11/10/2011 8:23 AM, Zahra Talebi wrote: thanks for your explenation. please tell me where can I find my logof intalation to send it to you. I am very beginer in installing wien2k. can you send the file of composerxe-2011.3.174. because I think our ifort doesn`t stable with our wien2k. Then tell me how to put it as a source. thank you. *From:* Maxim Rakitin rms85 at physics.susu.ac.ru *To:* A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at *Sent:* Tuesday, November 8, 2011 6:39 AM *Subject:* Re: [Wien] errors during instalation. Did you source Intel environment variables? They can be found in intel install dir in bin directory. Could you please provide a log of the installation? Best regards, Maxim Rakitin South Ural State University Chelyabinsk, Russia Email:rms85 at physics.susu.ac.ru mailto:rms85 at physics.susu.ac.ru Web: http://www.susu.ac.ru 08.11.2011 7:21, Gavin Abo ?: The latest version of ifort (Composer XE 2011 Update 7) will likely not compile Wien2k correctly. Try Composer XE 2011 Update 3 (composerxe-2011.3.174), it seems stable for Wien2k. The lapw0 error is probably because you need to change the compiler optimization flag to -O1. By default, it might be -O3, which has been known to break code loops using ifort 12. In the directory of Wien2k files, try the following command to rerun the installation in the terminal: ./siteconfig_lapw Alternatively, you can type: ./siteconfig - Selecting the O option should take you where you can check or set the compiler flag to -O1. Also, try searching the mailing list archive (http://www.wien2k.at/reg_user/index.html) for similar discussions. Hope this helps. On 11/7/2011 2:08 PM, Zahra Talebi wrote: Hi dear user, We tried to instal the new version of wien with the latest version of ifort on our university computer. our computer have centos 5.5 and is 32 bit. During the instalation, we accept any recomendation that the program give us, but at the end of instalation we got alot of errors. we didn`t know how to solve the errors, for now we can open the wien page after typing w2web in the terminal but when we try to run an example in the begining of run it will give an error and would say it cannot find lapw0. There is a part during instalation which wien ask us about the address of library and some things else in that place we just accept what the computer had recommend, but now we think we have to change it. How can we go back to that part? Do we have to start instalation again. I am sorry if my question is so bad, I just don`t know how I have to explaina bout my problem. thanks for your help ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at mailto: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 mailto: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 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/2010/e72d850d/attachment.htm
[Wien] WIEN2k on Xeon 5500 Series
Hi Aaron, If you have been following some of the recent mailing list posts, I think this error is because of the intel compiler. I had the same or similar error with update 6. I never tried update 7, but it sounds like the compiler does not seem to be compiling the Wien2k code correctly like update 6. Try update 3 of Intel FORTRAN compiler MKL library, which should be composerxe-2011.3.174. Gavin On 11/10/2011 2:31 PM, Aaron Sutton wrote: Hi, I am experiencing a segmentation fault when running WIEN2k compiled using the most recent version of the Intel FORTRAN compiler MKL library (composer_xe_2011_sp1.7.256). The computer it's being run on is a 2009 Mac Pro with 2 quad core intel xeon 5500 series processors at 2.93GHz and 8GB RAM. The computer is natively running Ubuntu Linux 11.10 (though the same issue occurred while running 11.04). WIEN2k is compiled using the default flags and links provided by the Linux with Intel FORTRAN v12.0 + MKL option of siteconfig_lapw, no modifications. The software compiles without error. Upon running the software, either through the web interface or using run_lapw in the case directory, lapw0 completes successfully and then I receive: LAPW0 END forrtl: severe (174): SIGSEGV, segmentation fault occurred IMAGE PC ROUTINE LINE SOURCE libmkl_mc3.so 2B0321624A30 Unknown Unknown Unknown stop error According to the intel compiler documentation, the libmkl_mc3 library is a kernel library specifically for core i7 type processors, which the Xeon 5500s are. I do not link specifically to libmkl_mc3.so anywhere as I am using the default options. I can report that this error does not occur on i3 or i5 processors. Any thoughts on how to remedy this situation? Thank you. Aaron Sutton Ph.D. Candidate | University of Toronto Office: McLennan MP090 | Phone: +1 416 946 3639 Email: asutton at physics.utoronto.ca ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] unit of k at the fourth column of case.spaghetti
Hi Ali, Below are a couple previous posts on the mailing list that might be helpful. *Post 1* Original Message Subject: Re: [Wien] Unit in struct file Date: Wed, 06 Jan 2010 18:02:59 +0100 From: Stefaan Cottenier stefaan.cotten...@ugent.be Reply-To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at When constructing a case.struct file using w2web, the lattice constants entered using the unit of Angstrom will be converted Bohr in the saved file, but the label above the lattice constant in case.struct file is kept as unit=ang. Is this intentional? Yes, it is. This label is only meant to be read by w2web, in order to display the lattice constants *in w2web* in the specified units. Stefaan *Post 2* Original Message Subject: Re: [Wien] Units of k-vectors in the case.spaghetti_ene file Date: Mon, 20 Jun 2011 14:26:09 +0200 From: Peter Blaha pbl...@theochem.tuwien.ac.at Reply-To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Yes, it is in 1/bohr, i.e. units of 2 pi/a. I guess you can easily verify this yourself. Check your lattice parameter in case.struct (it is in bohr) and 2pi/a is However, it is NOT the absolute value of the k-vector, but its distance from the previous k-vector. Am 20.06.2011 12:15, schrieb Moritz Binder: Dear Wien2k users, I'm trying to calculate the gamma-point effective mass by fitting a parabola to the data given in the file case.spaghetti_ene for a dense k-mesh around the gamma-point. Can anybody confirm that the units of the fourth column in this file (corresponding to the absolute value of the k-vector) are 1/bohr? Tank you in advance! Moritz Binder On 11/20/2011 10:34 AM, ali ghafari wrote: Dear Prof. Blaha and users I want to calculate the effective mass but I am not complete sure about the unit of k at the fourth column of case.spaghetti. The unit of my lattice parameters at the case.struct are Angstrom therefore it means that the unit of k must be 1/A is it right? Best Regards Ali [Copy Selction] http://int.ask.com/web?siteid=1861webqsrc=999l=disq=%20is [Translate With Google] ___ 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/2020/9dd05590/attachment.htm
[Wien] running problem
This might be useful, check: http://software.intel.com/sites/products/documentation/studio/composer/en-us/2011/compiler_c/optaps/common/optaps_dsp_targ.htm That AMD processor uses -xSSE3 ../../copts/common_options/option_x_lcase.htm#option_x_lcase, but the error seems to be complaining about optimizing with instruction set -xSSSE3. Typo in your set compiler flag, compiled on a different processor as Dr. Marks mentioned, or over optimization by -xHost (if so, maybe remove -x or force -xSSE3 or -xSSE2)? On 12/2/2011 8:32 AM, Laurence Marks wrote: For something like this you should first do a google on the relevant information provided, in this case This program was not built to run on the processor in your system You are running the code which has been compiled to work on an Intel core duo, on an AMD machine. Probably the code was compiled on computer A and you are trying to run it on computer B where A is Intel and B is AMD. If you remove some of the optimization flags (e.g. -x) you can compile for multiple platforms at some cost in speed and size. However, since I don't know how it was compiled (no information) this is about as far as I can go but you should be able to sort this out yourself. 2011/12/2 Meng, Qingpingqmeng at bnl.gov: Dear Sir, I am running wien2k_11 on a machine of Dual Core AMD Opteron (tm) Processor 270 with operating system Debian-6.0.3-AMD64, fortran compiler: l_cprof_p_11.0.084 and math libraries: l_mkl_p_10.2.7.041. I install wien2k without any problem. But when I calculated TiC according to User?s Guide. At first step has an error. It is: Commandline: x nn Program input is: 2 Fatal Error: This program was not built to run on the processor in your system. The allowed processors are: Intel(R) Core(TM) Duo processors and compatible Intel processors with supplemental Streaming SIMD Extensions 3 (SSSE3) instruction support. 0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w error: command /home/qpmeng/Documents/WIEN2K/nn nn.def failed Could you tell my reason? Thank you. Best regard, Qingping Meng ___ 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/20111202/835511a7/attachment.htm
[Wien] Problem with xcrystalden
It seems like the X-Windows System is not installed. Try installing it to see if it solves your problem, see your Fedora 15 Installation Guide for install instructions: http://docs.fedoraproject.org/en-US/Fedora/15/html/Installation_Guide/ch09s04s03.html On 12/5/2011 9:51 PM, bakhtiar ul Haq wrote: Hi Dear Wien usres! I am running wien version 2011 on Fedora 15. I installed xc-1.5.24-src-all to view the sturcture, but i can't view the structure. When i click the view the sturcture, it says Requires X-Windows system. What should I do futher? -- */With Best Regards Bakhtiar Ul Haq Ph.D Scholar: Department of Physics University Technology Malaysia (UTM). Cell # 0060107094270/* -- */With Best Regards Bakhtiar Ul Haq Ph.D Scholar: Department of Physics University Technology Malaysia (UTM). Cell # 0060107094270/* ___ 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/20111206/e88551d1/attachment.htm
[Wien] instaling wien2k
Hi Zhara, It seems you did not receive the email I sent you off the list (on Dec. 1). In that email, I suggested the following: 1) Use ILinux (Intel ifort 12.0 compiler + mkl ) for l_fcompxe_ia32_2011.4.191 or l_fcompxe_ia32_2011.7.256 not K1 Linux (Intel ifort 11.1 compiler + mkl ). 2) For systems with AMD processors, download from the Intel website (usually, the license file is received by email and the link to the Intel download website for your account is provided in that email) and install l_fcompxe_ia32_2011.7.256. If your system has Intel processors, install and use l_fcompxe_ia32_2011.3.174 instead. Wien2k may not run correctly if you use version l_fcompxe_ia32_2011.4.191 of the Fortran compiler. 3) Did you source compilervars.sh in your .bashrc (or execute compilervars.sh) to set the environmental variables for the compiler in a terminal before running the Wien2k setup? You should have added the following line to .bashrc (note: if the terminal reports an error, then you may have to adjust something in the source line). For l_fcompxe_ia32_2011.3.174, source /opt/intel/composerxe-2011/bin/compilervars.sh ia32 For l_fcompxe_ia32_2011.7.256, source /opt/intel/composer_xe_2011_sp1.7.256/bin/compilervars.sh ia32 4) Regarding specify compiler options, first try using the default ones that Wien2k setup recommends. If that don't work, try what is recommend by Intel's link advisor for your system: http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/ 5) Probably using Centos5.3 for ifort 12.x and Wien2k is okay, but it is noted that the ifort 12.x compiler does not seem to be supported by Intel for this operating system. See System Requirements section of each release note for supported operating systems by the compiler: http://software.intel.com/en-us/articles/intel-fortran-composer-xe-2011-release-notes/ Kind Regards, Gavin On 12/17/2011 5:28 AM, Zahra Talebi wrote: hi all I am a new user and I tried to instal wien2k. and I got some errors at the end. my computer have centos5.3, and my compiler is l_fcompxe_ia32_2011.4.191 and mysystem is 32bit I think my problem started in these two parts. in the beging of Wien2k instalation we will have such a menu S specify a system C specify compiler O specify compiler options, BLAS and LAPACK P configure Parallel execution D Dimension Parameters R Compile/Recompile U Update a package L Perl path (if not in /usr/bin/perl) Q Quit by typing s we will have this ILinux (Intel ifort 12.0 compiler + mkl ) JLinux (Intel ifort 9 or 10 compiler + mkl 9.0 ) KLinux (Intel ifort 11.0 compiler + mkl ) K1 Linux (Intel ifort 11.1 compiler + mkl ) AAIX VLinux (gfortran compiler + gotolib) GGENERIC (should work on any platform) DDEC HHP LLinux (PGI compiler) PLinux (Pathscale compiler) WLinux (G95 compiler + gotolib) SSGI (Origin) USUN NNEC L1 Linux (Lahey LF97 compiler) MMac (mac g4 + absoft compiler) S1 SGI Altix 350/3000 with Intel 7.1 compiler) Q Quit but we couldn`t find out compuler among them, so we just typed K1 and click enter. after coming back to the main menu by typing o to specify compiler options, BLAS and LAPACK again we have a problem and I don`t know how to edit these recommended options which match to my computer. Recommended options for system linuxif111 are: Compiler options:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback Linker Flags:$(FOPT) -L/opt/intel/Compiler/11.1/046/mkl/lib/em64t -pthread Preprocessor flags: '-DParallel' R_LIB (LAPACK+BLAS): -lmkl_lapack -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread -lguide I think the errores that I got at the end of instalation are caused with giving the wrong information in these two steps. if any body can help me specially about editing the secound part please let me know. thanks so much ___ 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/20111217/964566a0/attachment.htm
[Wien] runsp_lapw error :malloc(): memory corruption: 0x00000000018bde90 ***
Dear Sufyan, It might be a compiler/mkl problem. Most of the Intel Fortran composer xe compilers don't seem to work with Wien2k (they are giving runtime memory errors like you have reported). It looks like you are using Update 6: composer_xe_2011_sp1.6.233 Since you have an Intel processor, you should try using Update 3 of composer xe and see if the error goes away. A previous post for Update 3: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-November/015781.html It looks like Intel recently released a Update 8 (on 14 Dec 2011). However, I haven't tested or heard from /Intel processor/ user's of Wien2k whether it works or is bad too. Kind Regards, Gavin On 12/22/2011 5:17 AM, sufyan wrote: Dears users, i am new user in wien2k community and i need your help ,i use the version WIEN11.1 on (opensuse, INTEL I5 64) first i run the example of TiC in the user guide and it works very well . but when i run my case i have: Commandline: runsp_lapw -i 560 -ec 0.0001 -cc 0.01 -NI has been sent to system for execution cd /home/sufyan2020/WIEN2k/EuMn2O5;runsp_lapw -i 560 -ec 0.0001 -cc 0.01 -NI LAPW0 END *** glibc detected *** /home/sufyan2020/WIENROOT/lapw1: malloc(): memory corruption: 0x018bde90 *** === Backtrace: = /lib64/libc.so.6[0x2b9e85ab3c76] /lib64/libc.so.6[0x2b9e85ab6d0e] /lib64/libc.so.6(__libc_malloc+0x79)[0x2b9e85ab8a59] /home/sufyan2020/WIENROOT/lapw1[0x4a99b3] /home/sufyan2020/WIENROOT/lapw1[0x481824] /home/sufyan2020/WIENROOT/lapw1[0x480a14] /home/sufyan2020/WIENROOT/lapw1[0x485128] /lib64/libpthread.so.0[0x2b9e8510bc00] /opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_mc3.so[0x2b9e94a4ea10] === Memory map: 0040-005a7000 r-xp 08:06 3149734/home/sufyan2020/WIENROOT/lapw1 007a6000-007a7000 r--p 001a6000 08:06 3149734/home/sufyan2020/WIENROOT/lapw1 007a7000-007b6000 rw-p 001a7000 08:06 3149734/home/sufyan2020/WIENROOT/lapw1 007b6000-01a41000 rw-p 00:00 0 [heap] 2b9e82646000-2b9e82664000 r-xp 08:05 661/lib64/ld-2.10.1.so http://ld-2.10.1.so 2b9e82664000-2b9e82666000 rw-p 00:00 0 2b9e82863000-2b9e82864000 r--p 0001d000 08:05 661/lib64/ld-2.10.1.so http://ld-2.10.1.so 2b9e82864000-2b9e82865000 rw-p 0001e000 08:05 661/lib64/ld-2.10.1.so http://ld-2.10.1.so 2b9e82865000-2b9e82df3000 r-xp 08:05 542915 /opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_intel_lp64.so 2b9e82df3000-2b9e82ff2000 ---p 0058e000 08:05 542915 /opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_intel_lp64.so 2b9e82ff2000-2b9e8300 rw-p 0058d000 08:05 542915 /opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_intel_lp64.so 2b9e8300-2b9e83005000 rw-p 00:00 0 2b9e83005000-2b9e83d3f000 r-xp 08:05 542917 /opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_intel_thread.so 2b9e83d3f000-2b9e83f3f000 ---p 00d3a000 08:05 542917 /opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_intel_thread.so 2b9e83f3f000-2b9e8409d000 rw-p 00d3a000 08:05 542917 /opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_intel_thread.so 2b9e8409d000-2b9e840a1000 rw-p 00:00 0 2b9e840a1000-2b9e84eb7000 r-xp 08:05 542909 /opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_core.so 2b9e84eb7000-2b9e850b6000 ---p 00e16000 08:05 542909 /opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_core.so 2b9e850b6000-2b9e850c9000 rw-p 00e15000 08:05 542909 /opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_core.so 2b9e850c9000-2b9e850da000 rw-p 00:00 0 2b9e850fd000-2b9e85113000 r-xp 08:05 854/lib64/libpthread-2.10.1.so http://libpthread-2.10.1.so 2b9e85113000-2b9e85313000 ---p 00016000 08:05 854/lib64/libpthread-2.10.1.so http://libpthread-2.10.1.so 2b9e85313000-2b9e85314000 r--p 00016000 08:05 854/lib64/libpthread-2.10.1.so http://libpthread-2.10.1.so 2b9e85314000-2b9e85315000 rw-p 00017000 08:05 854/lib64/libpthread-2.10.1.so http://libpthread-2.10.1.so 2b9e85315000-2b9e85319000 rw-p 00:00 0 2b9e85319000-2b9e8536d000 r-xp 08:05 130/lib64/libm-2.10.1.so http://libm-2.10.1.so 2b9e8536d000-2b9e8556c000 ---p 00054000 08:05 130/lib64/libm-2.10.1.so http://libm-2.10.1.so 2b9e8556c000-2b9e8556d000 r--p 00053000 08:05 130/lib64/libm-2.10.1.so
[Wien] help
Dear Arqum, *Did you resolve the compile time errors?* Wien2k is not expected to run correctly if you do not remove the errors. Previously, you said your system is configured as follows: wien2k version10 pentium (R) dual core Xenon processor fortran compiler 11.0.074 math libraries 10.1.0.015 *icc compiler ?* If that is the case, I believe appropriate compile options are: *Compiler Option: *ifort *C Compiler Option:* icc *Parallel f90 compiler: *mpiifort Informational links on compiling of Wien2k for parallel computing that might be useful: http://dft-blog.natanzon.eu/2010/03/parallel-compilation-of-wien2k-on-intel.html http://baike.baidu.com/view/7140479.html?tp=7_01 The errors you reported below are too general to know what your problem might be. For example, one of your error messages is SRC_lapw1/compile.msg:make: *** [rp] Error 2. For this message, you should open in a text editor the compile.msg file found in the SRC_lapw1 folder of your Wien2k installation. This file should contain more specifics on the cause of the error. ** Best Regards, Gavin On 12/26/2011 12:41 AM, arqum hashmi wrote: Dear users, i am the student of Ph.D in south korea. . i am the new user of wien2K. i tried hard to install it. i installed it now but with folowing errors. i want your kind cooperation for installing it succesfully (with no errors). i will be really very thankful to you for this kind act. ** *A) _when i compiled it with these options_* ** *Compiler Option*: mpiifort *C Compiler Option*: mpicc *Parallel f90 compiler*: mpirun i find out these errors Compile time errors (if any) were: SRC_lapw1/compile.msg:make[1]: *** [modules.o] Error 1 SRC_lapw1/compile.msg:make: *** [rp] Error 2 SRC_lapw1/compile.msg:make[1]: *** [modules.o] Error 1 SRC_lapw1/compile.msg:make: *** [cp] Error 2 SRC_lapw2/compile.msg:make[1]: *** [modules.o] Error 1 SRC_lapw2/compile.msg:make: *** [rp] Error 2 SRC_lapw2/compile.msg:make[1]: *** [modules.o] Error 1 SRC_lapw2/compile.msg:make: *** [cp] Error 2 *B) _when i compiled it with these options_* ** *Compiler Option*: mpiifort *C Compiler Option*: icc *Parallel f90 compiler*: mpif90 i find out these errors Compile time errors (if any) were: SRC_lapw0/compile.msg:make[1]: *** [modules.o] Error 127 SRC_lapw0/compile.msg:make: *** [para] Error 2 SRC_lapw1/compile.msg:make[1]: *** [modules.o] Error 127 SRC_lapw1/compile.msg:make: *** [rp] Error 2 SRC_lapw1/compile.msg:make[1]: *** [modules.o] Error 127 SRC_lapw1/compile.msg:make: *** [cp] Error 2 SRC_lapw2/compile.msg:make[1]: *** [reallocate.o] Error 127 SRC_lapw2/compile.msg:make: *** [rp] Error 2 SRC_lapw2/compile.msg:make[1]: *** [reallocate.o] Error 127 SRC_lapw2/compile.msg:make: *** [cp] Error 2 SRC_vecpratt/compile.msg: signal ( SIGBUS, w2ksignal_bus ); /* Bus Error */ SRC_vecpratt/compile.msg: signal ( SIGBUS, w2ksignal_bus ); /* Bus Error */ Please guide me which oprions is best or are these serious problems and how i remove these errors. I will be grateful if you would give me reply. Thanks and Regards Arqum Hashmi ___ 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/20111226/fd766a1c/attachment.htm
[Wien] error while loading shared libraries: libmkl_lapack.so: cannot open shared object file
I don't see libmkl_lapack.so in your list. I see libmkl_lapack95_lp64.a . You could try replacing -lmkl_lapack with -lmkl_lapack95_lp64 and see if it fixes the problem. On 12/27/2011 1:13 PM, sufyan wrote: Dears users, i need your help ,i re-installe WIEN11.1 on (opensuse, INTEL I5 64) using intel Compiler 11.1 064 and mkl composerxe-2011.4.191 with the option -lmkl_lapack -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lpthread -lguide there is no openmp in this versionmkl composerxe-2011.4.191 but when i run the example of TiC in the user guidei have: TiC;run_lapw -ec 0.0001 -NI /home/sufyan2020/WIENROOT/lapw0: error while loading shared libraries: libmkl_lapack.so: cannot open shared object file: No such file or directory stop error i checked the environment variables, the path of intel Compiler 11.1 064 and mkl composerxe-2011.4.191 and also the libs in mkl ~composerxe-2011.4.191/mkl/lib/intel64 ls libmkl_avx.so libmkl_gf_ilp64.so libmkl_pgi_thread.so libmkl_blacs_ilp64.alibmkl_gf_lp64.a libmkl_rt.so libmkl_blacs_intelmpi_ilp64.a libmkl_gf_lp64.so libmkl_scalapack_ilp64.a libmkl_blacs_intelmpi_ilp64.so libmkl_gnu_thread.a libmkl_scalapack_ilp64.so libmkl_blacs_intelmpi_lp64.alibmkl_gnu_thread.so libmkl_scalapack_lp64.a libmkl_blacs_intelmpi_lp64.so libmkl_intel_ilp64.a libmkl_scalapack_lp64.so libmkl_blacs_lp64.a libmkl_intel_ilp64.so libmkl_sequential.a libmkl_blacs_openmpi_ilp64.alibmkl_intel_lp64.a libmkl_sequential.so libmkl_blacs_openmpi_lp64.a libmkl_intel_lp64.so libmkl_solver_ilp64.a libmkl_blacs_sgimpt_ilp64.a libmkl_intel_sp2dp.a libmkl_solver_ilp64_sequential.a libmkl_blacs_sgimpt_lp64.a libmkl_intel_sp2dp.so libmkl_solver_lp64.a libmkl_blas95_ilp64.a libmkl_intel_thread.a libmkl_solver_lp64_sequential.a libmkl_blas95_lp64.alibmkl_intel_thread.so libmkl_vml_avx.so libmkl_cdft_core.a libmkl_lapack95_ilp64.a libmkl_vml_def.so libmkl_cdft_core.so libmkl_lapack95_lp64.a libmkl_vml_mc2.so libmkl_core.a libmkl_mc3.solibmkl_vml_mc3.so libmkl_core.so libmkl_mc.so libmkl_vml_mc.so libmkl_def.so libmkl_p4n.solibmkl_vml_p4n.so libmkl_gf_ilp64.a libmkl_pgi_thread.a locale thanks sufyan naji ___ 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/20111227/e020a5c8/attachment.htm
[Wien] LAPW Error!
This error might be caused by a case.struct file format problem similar to: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-February/014301.html or a user setup/input problem similar to: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-November/013994.html On 1/6/2012 1:30 PM, Ant?nio Vanbderlei dos Santos wrote: Dear Users I have a problem, if someone can help me. forrtl: severe (24): end-of-file during read, unit 5, file /home/vandao/WIEN2k/filmefeo/filmefeo.in1 Image PCRoutineLineSource lapw1 0859F88D Unknown Unknown Unknown lapw1 0859EE05 Unknown Unknown Unknown lapw1 0855C848 Unknown Unknown Unknown lapw1 085265EA Unknown Unknown Unknown lapw1 08525F0B Unknown Unknown Unknown lapw1 0854396A Unknown Unknown Unknown lapw1 08064A84 inilpw_ 370 inilpw.f lapw1 08066FDF MAIN__ 42 lapw1_tmp_.F lapw1 080482A1 Unknown Unknown Unknown lapw1 085AAAD0 Unknown Unknown Unknown lapw1 08048161 Unknown Unknown Unknown stop error ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] iterative diagonalization crashes
Not sure how to fix it, but here is what the error should mean: * INFO(output) INTEGER * = 0: successful exit * 0: if INFO = -i, the i-th argument had an illegal value * * 0: if INFO = i, D(i,i) = 0; the matrix is singular and its* * *inverse could not be computed.* from http://www.netlib.org/lapack/double/dsytri.f On 1/8/2012 8:10 AM, katrusiat wrote: Dear Wien2k developers, I have a problem with the iterative diagonalization. I am using Wien2k version 11.1 to run an scf cycle with the switch -it1 so that full diagonalization is done in the first iteration. This worked great when my matrix size was about 4. However, when I increased the RKM value and got 5 basis functions, the scf run which I launched on top of the previous converged calculation crashed in the second iteration during the iterative diagonalization. This message was writtne into the lapw1.error file: jacdavblock dsytri: info =1 What does this error mean and what shall I do to fix it? Thank you very much, Kateryna Foyevtsova ___ 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/20120108/e1879038/attachment.htm
[Wien] Space group clarification
Someone can correct me if I'm wrong, but I think w2web only takes R-3m in rhombohedral. So if you have a R-3m in hexagonal, you have to convert your hexagonal structure to rhombohedral. Then, input the rhombohedral values into w2web for the R lattice. Two methods you could use to convert: 1) use hex2rhomb script (in command line, not in w2web!) that comes with Wien2k - See userguide page 40: http://www.wien2k.at/reg_user/textbooks/usersguide.pdf or 2) use Bilbao Crystallographic Server - http://www.cryst.ehu.es/cryst/setstru.html - Instructions for converting: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-December/015823.html On 1/9/2012 12:55 PM, puday at iitk.ac.in wrote: Dear wien2k user I am using WIEN2k101. I'm interested in structural properties of a compound which has the hexagonal structure with space group 166 (R-3m). I make the case.struct using w2web web server. When I choose the space group as 166(R-3m), it automatically takes the rhombohedral axes. But it needed the hexagonal axes for the same space group. How can I choose the hexagonal exes for this? Regards, Uday Bhanu Paramanik Dept.of Physics IIT Kanpur India ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] Need help regarding Wien2k installtion
*Ubuntu 10.04 Long Term Support - 64 bit version*: http://www.ubuntu.com/download/ubuntu/download Note: Intel Fortran Composer XE with latest Ubuntu 11.10 is unsupported, you can use at your own risk. *For IFC and MKL, Intel Fortran Composer XE update 3 (or 4) is recommend for Intel processors*. Use latest or other Composer XE versions at your own risk, because certain ones have been reported not to work right on Wien2k (as previously mentioned in the mailing list). Note: Using Update 8 'seems' to work fine for AMD processors. *Use latest version of Wien2k from the website.* Kind Regards, Gavin On 1/14/2012 9:44 PM, SANJAY KUMAR SINGH wrote: Respected All wien2k users, First of all Happy new Year and Happy makar sankaranti. May I request you to kindly help me to install wien2k ? I recently purchased a Dell core i3 laptop 64 bit. Now I want to install wien2k on this laptop. I want to install wien2k on ubuntu. Which version of ubuntu, IFC, MKL and wien2k would be better. Please give any information regarding this. I shall always remain very grateful to you all. With Regards, /SANJAY KUMAR SINGH/ SCHOOL OF STUDIES IN PHYSICS JIWAJI UNIVERSITY GWALIOR - 474 011 (M.P.),INDIA Mobile : +91-9229979962 PHONE : +91-751-2442781 (Office) FAX : +91-751-2442784 ___ 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/20120114/173a2583/attachment-0001.htm
[Wien] Need Help to insstall wien2k
Update 3 rather than 1 is suggested. For update 3 (or update 1) installed in the default location, set the environmental variables for ifort and mkl with the following line in your .bashrc for 64-bit: source /opt/intel/composerxe-2011/bin/compilervars.sh intel64 Only if you are using Intel's icc compiler (instead of an alternative like gcc), then you will have to find the necessary script file somewhere under /opt/intel and source it in the .bashrc as well. For specify a system, use LINUX (Intel ifort 12.0 compiler + mkl) for Composer XE 2011 when running ./siteconfig. Then, the default compiler settings that Wien2k suggests should work. If one has time and are willing to figure it out on their own, one should be able to compile blas and lapack found in the interfaces folder (e.g., /opt/intel/composerxe-2011.3.174/mkl/interfaces/) for their system, then modify the compiler settings to use them rather than letting it use the prebuilt ones by Intel. Of note, a quote from http://www.ehow.com/about_6720668_32-bit-vs_-64-bit.html: If you have less than 4 GB of RAM, moving to 64-bit could actually decrease system performance. Seeing now that you only have 3 GB of RAM, these means you might benefit from using Ubuntu 10.04 LTS 32 bit. I suggest you reference the following Ubuntu 11.04 install instructions, installing on Ubuntu 10.04 should be very similar (if you had checked or followed the mailing list you should have found this): http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-November/015788.html -Correction: 4-3. gunzip *.gz On 1/17/2012 9:11 PM, SANJAY KUMAR SINGH wrote: Respected Prof. Peter Blaha and all wien2k users, I am installing wien2k on Ubuntu 10.04 LTS 64 bit. The FORTRAN composer XE 2011 update 1 has been installed. I am installing on Dell inspiron N4110 Intel((R) core(TM) i3 2330M CPU @ 2.2 GHz 3 GB RAM 64 bit operating system. Can any one guide me to give correct settings in .bashrc and settings in compilations. I am waiting for your kind response. I will be very grateful to you all. With Regards, /SANJAY KUMAR SINGH/ SCHOOL OF STUDIES IN PHYSICS JIWAJI UNIVERSITY GWALIOR - 474 011 (M.P.),INDIA Mobile : +91-9229979962 PHONE : +91-751-2442781 (Office) FAX : +91-751-2442784 ___ 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/20120118/b0b148a6/attachment.htm
[Wien] WIEN2k can not find the variable MKL_TARGET_ARCH
At the end of your .bashrc add line:
source /opt/intel/composer_xe_2011_sp1.8.273/bin/compilervars.sh ia32
or in a terminal:
export MKL_TARGET_ARCH=ia32
If your system is 64 bit, change ia32 to intel64.
Check if ia32 or intel64 with the ls command as Dr. Blaha mentioned.
Currently it should return nothing in a terminal with: echo
${MKL_TARGET_ARCH}
After the source or export above, the same command should return:
ia32
On 1/18/2012 5:52 AM, bruce.tian wrote:
Dear all:
I installed the the newest Fortran compiler composer_xe_2011_sp1.8.273
correctly. Unfortunately when I install wien2k_11 which can not find
the variable MKL_TARGET_ARCH. What is the reason and what shall I do?
If one ignore the prompt at the end of the process ./siteconfig_lapw,
some errors will be reported. I list the prompt, linker flag and
reported errors at following:
You seem to have installed the ifort compiler at
/opt/intel/composer_xe_2011_sp1.8.273/bin/ia32/ifort
Please remember VERSION and PATH for later reference
Your MKLROOT variable is: /opt/intel/composer_xe_2011_sp1.8.273/mkl
I do not find the MKL_TARGET_ARCH variable (needed only for ifort v12)
Linker Flags:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH)
-pthread
Compile time errors (if any) were:
SRC_aim/compile.msg:make[1]: *** [aim] Error 1
SRC_aim/compile.msg:make: *** [real] Error 2
SRC_aim/compile.msg:make[1]: *** [aimc] Error 1
SRC_aim/compile.msg:make: *** [complex] Error 2
SRC_dipan/compile.msg:make: *** [dipan] Error 1
SRC_filtvec/compile.msg:make[1]: *** [filtvec] Error 1
SRC_filtvec/compile.msg:make: *** [real] Error 2
SRC_filtvec/compile.msg:make[1]: *** [filtvecc] Error 1
SRC_filtvec/compile.msg:make: *** [complex] Error 2
SRC_lapw0/compile.msg:make[1]: *** [lapw0] Error 1
SRC_lapw0/compile.msg:make: *** [seq] Error 2
SRC_lapw1/compile.msg:make[1]: *** [lapw1] Error 1
SRC_lapw1/compile.msg:make: *** [real] Error 2
SRC_lapw1/compile.msg:make[1]: *** [lapw1c] Error 1
SRC_lapw1/compile.msg:make: *** [complex] Error 2
SRC_lapw2/compile.msg:make[1]: *** [lapw2] Error 1
SRC_lapw2/compile.msg:make: *** [real] Error 2
SRC_lapw2/compile.msg:make[1]: *** [lapw2c] Error 1
SRC_lapw2/compile.msg:make: *** [complex] Error 2
SRC_lapw7/compile.msg:make[1]: *** [lapw7] Error 1
SRC_lapw7/compile.msg:make: *** [real] Error 2
SRC_lapw7/compile.msg:make[1]: *** [lapw7c] Error 1
SRC_lapw7/compile.msg:make: *** [complex] Error 2
SRC_lapwdm/compile.msg:make[1]: *** [lapwdm] Error 1
SRC_lapwdm/compile.msg:make: *** [real] Error 2
SRC_lapwdm/compile.msg:make[1]: *** [lapwdmc] Error 1
SRC_lapwdm/compile.msg:make: *** [complex] Error 2
SRC_lapwso/compile.msg:make: *** [lapwso] Error 1
SRC_mini/compile.msg:make: *** [mini] Error 1
SRC_mixer/compile.msg:make: *** [mixer] Error 1
SRC_pairhess/compile.msg:make: *** [pairhess] Error 1
SRC_qtl/compile.msg:make: *** [qtl] Error 1
SRC_structeditor/compile.msg:make[1]: *** [ncmsymmetry] Error 1
SRC_structeditor/compile.msg:make: *** [all] Error 2
SRC_vecpratt/compile.msg:make[1]: *** [vecpratt] Error 1
SRC_vecpratt/compile.msg:make: *** [real] Error 2
SRC_vecpratt/compile.msg:make[1]: *** [vecprattc] Error 1
SRC_vecpratt/compile.msg:make: *** [complex] Error 2
SRC_structeditor/SRC_ncmsymmetry/compile.msg:make: *** [ncmsymmetry]
Error 1
Thanks for your help!
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[Wien] urgent help required
Dear Dr. Blaha or developers, I got the case.vector file from Arqum. When I do a single program run with the file on my Debian squeeze IFCE Update 8 AMD processor system, I get the double free or corruption error below. If I do a single program lawp1, the case.vector file gets rewritten, then I can run lawp2 without any problems on my system. Arqum was using a Wien2k version 10, and the TiC example ran without any problems. The only system condition that should have changed is the use of Wien2k version 11. So it seems like there may be some new code in version 11 that his compiler does not handle in the same way. So it seems that the compiler is making an executable that generates a bad case.vector file. Any ideas on the possible cause in the code and a fix? Commandline: x lapw2 Program input is: *** glibc detected *** /home/gavin/WIEN2k/lapw2: double free or corruption (!prev): 0x02a25660 *** === Backtrace: = /lib/libc.so.6(+0x71bd6)[0x2b4b3d7debd6] /lib/libc.so.6(cfree+0x6c)[0x2b4b3d7e394c] /home/gavin/WIEN2k/lapw2[0x4c52ec] /home/gavin/WIEN2k/lapw2[0x40b266] /home/gavin/WIEN2k/lapw2[0x46b823] /home/gavin/WIEN2k/lapw2[0x474a48] /home/gavin/WIEN2k/lapw2[0x403d6c] /lib/libc.so.6(__libc_start_main+0xfd)[0x2b4b3d78bc8d] /home/gavin/WIEN2k/lapw2[0x403c69] === Memory map: ...(long list of the memory map that I removed here) Aborted 0.4u 0.0s 0:00.45 100.0% 0+0k 0+384io 0pf+0w error: command /home/gavin/WIEN2k/lapw2 lapw2.def failed Gavin On 1/30/2012 1:45 AM, arqum hashmi wrote: Dear prof. P BLAHA, yes this error is reproducible and again occured when i run another scf cycle. lapw1.def gives this output 4,'TiC.klist', 'unknown','formatted',0 5,'TiC.in1', 'old','formatted',0 6,'TiC.output1','unknown','formatted',0 10,'./TiC.vector', 'unknown','unformatted',9000 11,'TiC.energy', 'unknown','formatted',0 18,'TiC.vsp', 'old','formatted',0 19,'TiC.vns', 'unknown','formatted',0 20,'TiC.struct', 'old','formatted',0 21,'TiC.scf1', 'unknown','formatted',0 55,'TiC.vec','unknown','formatted',0 71,'TiC.nsh','unknown','formatted',0 200,'./TiC.storeHinv', 'replace','unformatted',9000 lapw2.def give this 2,'TiC.nsh','unknown','formatted',0 3,'TiC.in1', 'unknown','formatted',0 4,'TiC.inso', 'unknown','formatted',0 5,'TiC.in2', 'old','formatted',0 6,'TiC.output2','unknown','formatted',0 7,'TiC.vorb','unknown','formatted',0 8,'TiC.clmval','unknown','formatted',0 10,'./TiC.vector', 'unknown','unformatted',9000 11,'TiC.weight','unknown','formatted',0 13,'TiC.recprlist', 'unknown','unformatted',9000 14,'TiC.kgen','unknown','formatted',0 15,'TiC.tmp', 'unknown','unformatted',0 16,'TiC.qtl', 'unknown','formatted',0 17,'TiC.weightaver','unknown','formatted',0 18,'TiC.vsp', 'old','formatted',0 19,'TiC.vns', 'unknown','formatted',0 20,'TiC.struct', 'old','formatted',0 21,'TiC.scf2', 'unknown','formatted',0 22,'TiC.rotlm', 'unknown','formatted',0 23,'TiC.radwf', 'unknown','formatted',0 24,'TiC.almblm', 'unknown','formatted',0 26,'TiC.weigh', 'unknown','unformatted',0 27,'TiC.weighdn', 'unknown','unformatted',0 29,'TiC.energydn','unknown','formatted',0 30,'TiC.energy', 'unknown','formatted',0 32,'TiC.qdmft', 'unknown','formatted',0 34,'TiC.oubwin', 'unknown','formatted',0 231,'TiC.dmftsym', 'unknown','formatted',0 and also i have enough memory to work on wien2k. now is this information is enough to solve that what is going wrong. thanks and Regards *From:* Peter Blaha pblaha at theochem.tuwien.ac.at *To:* A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at *Sent:* Sunday, January 29, 2012 11:28 PM *Subject:* Re: [Wien] urgent help required We need more information: Is this error reproducible ? Does it occur again when you run another scf cycle (run_lapw) ? cat lapw1.def cat lapw2.def ls -alsrt *vector(or if you are using $SCRATCH: ls -alsrt $SCRATCH/*.vector ) do you have enough disk space ( df) ? Am 30.01.2012 07:03, schrieb arqum hashmi: Dear wien2k users , my system is Intel(R) Xeon(R) CPU E5440 @ 2.83GHz. i used suse linux. i used ifort compiler 10.1.008 and mkl library is 10.1.0.015. i installed the wien2k version 11 succesfully. after installing succesfully, i run the example of TiC. when i run the Scf cycle it gives this error below. LAPW0 END LAPW1 END forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLineSource lapw2 0812197B Unknown Unknown Unknown lapw2 0809F9CF read_vec_ 99 read_vec_tmp_.F lapw2 0807FB2E l2main_ 632
[Wien] lapwso crash
Dear Nilton, The following steps might be useful: (1) You reported that you are using Update 2 of composer xe 2011. I would suggested trying Update 3, since there seems to be a lot of success with this compiler version. If the error goes away with your compiler settings, then you will know that the cause is coming from the compiler. It seems users are running into SIGSEGV errors during runtime with composer xe 2011 versions. Furthermore, this problem seems particular to systems with Intel Xeon processors (and maybe only those that are x64). Falling back on Update 3 or an ifort 11 usually provided a solution. (2) If you add -g your compiler options, it might give more details on the cause of the SIGSEGV error. (3) The links below list some causes and troubleshooting tips for SIGSEGV errors. http://www.democritos.it/pipermail/pw_forum/2005-March/002272.html http://software.intel.com/en-us/articles/determining-root-cause-of-sigsegv-or-sigbus-errors/ Hope this helps, Gavin On 2/9/2012 2:36 PM, Nilton wrote: Dear Peter, I dont think so. I have used case.inso generated by initso_lapw. See below his content. WFFIL 4 0 0 llmax,ipr,kpot -10 1.5Emin, Emax 0 0 1 h,k,l (direction of magnetization) 0 number of atoms with RLO 0 0 number of atoms without SO, atomnumbers -- Nilton S. Dantas Universidade Estadual de Feira de Santana Departamento de Ci?ncias Exatas ?rea de Inform?tica Av. Transnordestina, S/N, Bairro Novo Horizonte CEP 44036900 - Feira de Santana, Bahia, Brasil Tel./Fax +55 75 31618086 http://www2.ecomp.uefs.br/ http://www.uefs.br/portal ___ 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/20120209/5bd94848/attachment.htm
[Wien] lapwso crash
Nilton, That's surprising. Usually, Update 3 works and Update 8 doesn't. I can only guess that it is because you are using the static mkl libraries, whereas the dynamic libraries were likely used in other cases. Anyway, glad to hear that Update 8 is working well for you. Gavin On 2/13/2012 7:12 AM, Nilton wrote: Dear Gavin, actually, the Update 3 don't work in my case, but Update sp1.8.273 works very well. Nilton 2012/2/10 Nilton nilton.dantas at gmail.com mailto:nilton.dantas at gmail.com Dear Gavin, thanks a lot for the clues. I will to try. Nilton 2012/2/10 Gavin Abo gsabo at crimson.ua.edu mailto:gsabo at crimson.ua.edu Dear Nilton, The following steps might be useful: (1) You reported that you are using Update 2 of composer xe 2011. I would suggested trying Update 3, since there seems to be a lot of success with this compiler version. If the error goes away with your compiler settings, then you will know that the cause is coming from the compiler. It seems users are running into SIGSEGV errors during runtime with composer xe 2011 versions. Furthermore, this problem seems particular to systems with Intel Xeon processors (and maybe only those that are x64). Falling back on Update 3 or an ifort 11 usually provided a solution. (2) If you add -g your compiler options, it might give more details on the cause of the SIGSEGV error. (3) The links below list some causes and troubleshooting tips for SIGSEGV errors. http://www.democritos.it/pipermail/pw_forum/2005-March/002272.html http://software.intel.com/en-us/articles/determining-root-cause-of-sigsegv-or-sigbus-errors/ Hope this helps, Gavin On 2/9/2012 2:36 PM, Nilton wrote: Dear Peter, I dont think so. I have used case.inso generated by initso_lapw. See below his content. WFFIL 4 0 0 llmax,ipr,kpot -10 1.5Emin, Emax 0 0 1 h,k,l (direction of magnetization) 0 number of atoms with RLO 0 0 number of atoms without SO, atomnumbers -- Nilton S. Dantas Universidade Estadual de Feira de Santana Departamento de Ci?ncias Exatas ?rea de Inform?tica Av. Transnordestina, S/N, Bairro Novo Horizonte CEP 44036900 - Feira de Santana, Bahia, Brasil Tel./Fax +55 75 31618086 tel:%2B55%2075%2031618086 http://www2.ecomp.uefs.br/ http://www.uefs.br/portal ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at mailto: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 mailto:Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Nilton S. Dantas Universidade Estadual de Feira de Santana Departamento de Ci?ncias Exatas ?rea de Inform?tica Av. Transnordestina, S/N, Bairro Novo Horizonte CEP 44036900 - Feira de Santana, Bahia, Brasil Tel./Fax +55 75 31618086 tel:%2B55%2075%2031618086 http://www2.ecomp.uefs.br/ http://www.uefs.br/portal -- Nilton S. Dantas Universidade Estadual de Feira de Santana Departamento de Ci?ncias Exatas ?rea de Inform?tica Av. Transnordestina, S/N, Bairro Novo Horizonte CEP 44036900 - Feira de Santana, Bahia, Brasil Tel./Fax +55 75 31618086 http://www2.ecomp.uefs.br/ http://www.uefs.br/portal ___ 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/20120213/a28de0a2/attachment.htm
[Wien] scf error (supercell)
What versions of ifort and mkl are you using? ulimit -s unlimited in your .bashrc? If other system has the same hardware, are ifort/mkl versions, Wien2k version, and compiler settings the same? On 2/18/2012 2:05 PM, Saba Sabeti wrote: Dear all, I encountered this error just after running scf for a 2*2*1 supercell (once lapw0 is run) LAPW0 END forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLine Source libpthread.so.00039A4D0C790 Unknown Unknown Unknown libpthread.so.00039A4D0C62E Unknown Unknown Unknown libguide.so002A971CB3FE Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLine Source libpthread.so.00039A4D0C790 Unknown Unknown Unknown libpthread.so.00039A4D0C62E Unknown Unknown Unknown libguide.so002A971CB3FE Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLine Source libpthread.so.00039A4D0C790 Unknown Unknown Unknown libpthread.so.00039A4D0C62E Unknown Unknown Unknown libguide.so002A971CB3FE Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLine Source libpthread.so.00039A4D0C790 Unknown Unknown Unknown libpthread.so.00039A4D0C62E Unknown Unknown Unknown libguide.so002A971CB3FE Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLine Source libpthread.so.00039A4D0C790 Unknown Unknown Unknown libpthread.so.00039A4D0C62E Unknown Unknown Unknown libguide.so002A971CB3FE Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLine Source libpthread.so.00039A4D0C790 Unknown Unknown Unknown libpthread.so.00039A4D0C62E Unknown Unknown Unknown libguide.so002A971CB3FE Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLine Source libpthread.so.00039A4D0C790 Unknown Unknown Unknown libpthread.so.00039A4D0C62E Unknown Unknown Unknown libguide.so002A971CB3FE Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLine Source libpthread.so.00039A4D0C790 Unknown Unknown Unknown libpthread.so.00039A4D0C62E Unknown Unknown Unknown libguide.so002A971CB3FE Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLine Source libpthread.so.00039A4D0C790 Unknown Unknown Unknown libpthread.so.00039A4D0C62E Unknown Unknown Unknown libguide.so002A971CB3FE Unknown Unknown Unknown stop error I should mention that I don't encounter this error on another system. would you please help me in solving this problem? thank you so much in advance regards ___ 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/20120218/8288f1dc/attachment.htm
[Wien] ubuntu hup command error?
You can search past mailing list posts by typing keywords in the search box like hup: Command not found at: http://www.wien2k.at/reg_user/mailing_list/ You can just ignore the error hup: Command not found. on your system. Similar to Ubuntu, I get and ignore this error on my Debian squeeze. For example, I know this from: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-April/014484.html You could have chosen a bad version or combination of ifort+mkl. You didn't mention what versions, but you can find past discussions on some good and bad versions by searching the list or checking the archive: http://zeus.theochem.tuwien.ac.at/pipermail/wien/ There is not enough information given to tell why you got the stop error in w2web. Since you indicate that you just clicked start SCF cycle, I guess you forget to do a previous step described in the user guide. If you click error files under Files in w2web, then maybe more information on the cause of the error is given in an error file. On 2/22/2012 1:52 AM, aeljarrat at el.ub.edu wrote: Dear wien2k Users and Developers, I've just downloaded and compiled Wien2k in my PC (running Ubuntu). As it's my first time compiling Wien2k (but not using it) I decided to follow the developer's advice and got Intel's ifort+mkl compilers beforehand. Everything went fine till I tried to run the first SCF cicle through w2web and got a strange error: hup: Command not found. Then segmentation fault (172) and LAPW0 ends and all processes halt. This was in the TiC test example from wien2k web, without touching anything, just the run button of the SCF cicle tab. I blamed a bad installation of ifort+mkl, and proceeded to recompile Wien2k from scratch using my old (and reliable) combination of gfortran+gotolib. Then back in the w2web interface, SCF cicle tab in the TiC test example and got an error again: hup: Command not found. LAPW0 END stop error which was the same again but without segmentation fault. Finally I decided to run the SCF cicle from the console and it worked fine! The hup message keep appearing (see attached example file), but SCF cicle continued correctly. I was relieved to find my compilation of Wien2k is somehow working, but I still want to work with w2web. So, can anyone help me to solve this problem? i don't seem to find any hup command in Ubuntu's documentation... Thanks to everyone who is reading this post (my first one on the list :-) ), sincerely, Alberto Eljarrat Ascunce Departament d'Electr?nica, Universitat de Barcelona Spain. ___ 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/20120222/6287452c/attachment.htm
Re: [Wien] trsym:cannot find class
Is the spacegroup for your structure nonsymmorphic? If so, refer to the link: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2005-March/004823.html On 3/29/2013 5:54 AM, Mouna Mesbahi wrote: Hello ; I have a calculation with mbj potential of II-- (VI)2 dichalcogenides all steps ends well but in the band struct x irrep i have this error : *trsym:cannot find class 0.4u 0.1s 0:00.58 98.2% 0+0k 0+664io 0pf+0w* So how to result this error please Cordially mouna mesbahi ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
Re: [Wien] treshold in rstruc.f
FYI, probably you have to slightly adjust the atomic position of Si8 (not 7). You might know a better correction for the position, but it seems to pass 'x symmetry' after slightly changing z=0.06274433 to z=0.06274333 (last 4 changed to 3). On 4/3/2013 4:46 AM, Stefaan Cottenier wrote: The case.struct that is pasted hereafter leads to a 'negative position in rstruc. Please report.' error. There is indeed a slightly negative value (-7e-7) generated by atom Si7 in case.outputs. 'x patchsymm' leads to very small numbers (1e-15 to 1e-16), which -- if I interpret that output correctly -- probably means that there is nothing really wrong with the coordinates as such. Is it correct to conclude that the -1e-7 treshold for which rstruc.f tests (line 400) is a little too strict? Can it be safely weakened to -1e-6? Thanks, Stefaan octavetmp R 10 166 R-3m RELA 29.230963 29.230963 35.800472 90.00 90.00120.00 ATOM -1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 4 K 1NPT= 781 R0=0.5000 RMT=2.0200 Z: 19.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0.93762402 Y=0.43725325 Z=0.93762402 MULT= 6 ISPLIT= 8 -2: X=0.93762402 Y=0.93762402 Z=0.43725325 -2: X=0.43725325 Y=0.93762402 Z=0.93762402 -2: X=0.56274675 Y=0.06237598 Z=0.06237598 -2: X=0.06237598 Y=0.06237598 Z=0.56274675 -2: X=0.06237598 Y=0.56274675 Z=0.06237598 Si1NPT= 781 R0=0.0001 RMT=1.9000 Z: 14.0 LOCAL ROT MATRIX:0.000-0.500 0.8660254 0.000-0.8660254-0.500 1.000 0.000 0.000 ATOM -3: X=0.43800362 Y=0.43800362 Z=0.93749774 MULT= 6 ISPLIT= 8 -3: X=0.93749774 Y=0.43800362 Z=0.43800362 -3: X=0.43800362 Y=0.93749774 Z=0.43800362 -3: X=0.56199638 Y=0.56199638 Z=0.06250226 -3: X=0.56199638 Y=0.06250226 Z=0.56199638 -3: X=0.06250226 Y=0.56199638 Z=0.56199638 Si2NPT= 781 R0=0.0001 RMT=1.9000 Z: 14.0 LOCAL ROT MATRIX:0.000 1.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 ATOM -4: X=0.43762170 Y=0.43762170 Z=0.43762170 MULT= 2 ISPLIT= 4 -4: X=0.56237830 Y=0.56237830 Z=0.56237830 Si3NPT= 781 R0=0.0001 RMT=1.9000 Z: 14.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -5: X=0.81157033 Y=0.81157033 Z=0.56000984 MULT= 6 ISPLIT= 8 -5: X=0.56000984 Y=0.81157033 Z=0.81157033 -5: X=0.81157033 Y=0.56000984 Z=0.81157033 -5: X=0.18842967 Y=0.18842967 Z=0.43999016 -5: X=0.18842967 Y=0.43999016 Z=0.18842967 -5: X=0.43999016 Y=0.18842967 Z=0.18842967 Si4NPT= 781 R0=0.0001 RMT=1.9000 Z: 14.0 LOCAL ROT MATRIX:0.000 1.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 ATOM -6: X=0.81347133 Y=0.31115295 Z=0.56242778 MULT=12 ISPLIT= 8 -6: X=0.56242778 Y=0.81347133 Z=0.31115295 -6: X=0.31115295 Y=0.56242778 Z=0.81347133 -6: X=0.68884705 Y=0.18652867 Z=0.43757222 -6: X=0.18652867 Y=0.43757222 Z=0.68884705 -6: X=0.43757222 Y=0.68884705 Z=0.18652867 -6: X=0.18652867 Y=0.68884705 Z=0.43757222 -6: X=0.43757222 Y=0.18652867 Z=0.68884705 -6: X=0.68884705 Y=0.43757222 Z=0.18652867 -6: X=0.31115295 Y=0.81347133 Z=0.56242778 -6: X=0.81347133 Y=0.56242778 Z=0.31115295 -6: X=0.56242778 Y=0.31115295 Z=0.81347133 Si5NPT= 781 R0=0.0001 RMT=1.9000 Z: 14.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -7: X=0.31310956 Y=0.31310956 Z=0.56488635 MULT= 6 ISPLIT= 8 -7: X=0.56488635 Y=0.31310956 Z=0.31310956 -7: X=0.31310956 Y=0.56488635 Z=0.31310956 -7: X=0.68689044 Y=0.68689044 Z=0.43511365 -7: X=0.68689044 Y=0.43511365 Z=0.68689044 -7: X=0.43511365 Y=0.68689044 Z=0.68689044 Si6NPT= 781 R0=0.0001 RMT=1.9000 Z: 14.0 LOCAL ROT MATRIX:0.000 1.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 ATOM -8: X=0.80483080 Y=0.80483080 Z=0.06047171 MULT= 6 ISPLIT= 8 -8: X=0.06047171 Y=0.80483080 Z=0.80483080 -8: X=0.80483080 Y=0.06047171 Z=0.80483080 -8: X=0.19516920 Y=0.19516920 Z=0.93952829 -8: X=0.19516920 Y=0.93952829 Z=0.19516920 -8: X=0.93952829
Re: [Wien] Error in WIEN2k_12.1 Installation
I want to know how can define MKLROOT * *Usually, MKLROOT is set by adding the following line at the end of the .bashrc file: * *source /opt/intel/composerxe/bin/compilervars.sh intel64 This is for a 64 bit operating system. For 32 bit, intel64 is changed to ia32. If this doesn't work, most likely you have to consult you operting system manual on how to set environmental variables for your system. * *Which one system i have to choose (i choose ILinux (Intel ifort 12.0 compiler + mkl ) ) I install MKL Librery anf ifort compiler (l_mkl_11.0.2.146 and l_fcompxe_2013.3.163) Your choice 'I' is correct for ifort 13.x. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
Re: [Wien] How to do Site Configuration In Ubuntu 12.04
Try changing the Linker and R_LIB lines to: Linker Flags:$(FOPT) -L/opt/intel/composerxe/mkl/lib/ia32 -pthread R_LIB (LAPACK+BLAS):-lmkl_lapack95 -lmkl_intel -lmkl_intel_thread -lmkl_core -openmp -lpthread On 4/4/2013 9:52 PM, vishal jain wrote: Dear Sir I found error on compiling (R=Compile and Recompile) . SRC_structeditor/SRC_ncmsymmetry/compile.msg:make: *** [module.o] Error 127 SRC_structeditor/SRC_readwrite/compile.msg:make: *** [module.o] Error 127 SRC_structeditor/SRC_struct2mol/compile.msg:make: *** [reallocate.o] Error 127 SRC_structeditor/SRC_structgen/compile.msg:make: *** [module.o] Error 127 In site configration i choose following comands S specify a system I choose I(ifort + MKL because i have installed l_mkl_11.0.2.146 and l_fcompxe_2013.3.163) ) C i choose ifort + cc O shown below how to define path * *W I E N * * site configuration * * Last configuration: Fri Apr 5 09:14:26 IST 2013 Wien Version: WIEN2k_12.1 (Release 22/7/2012) System: linuxifc S specify a system C specify compiler O specify compiler options, BLAS and LAPACK P configure Parallel execution D Dimension Parameters R Compile/Recompile U Update a package L Perl path (if not in /usr/bin/perl) Q Quit Selection: O ** * Specify compiler options * ** PLEASE NOTE: Best performance can be obtained with processor specific options. Very important for speed-up is a optimized BLAS (like mkl, essl, ..), or at least the GOTO- or ATLAS-BLAS instead of the simple -lblas_lapw For more info see http://www.wien2k.at/reg_user/faq searching I could not find the mkl-library because MKLROOT is not defined. Please check whether mkl is installed at all and where (mkl is included in new ifort versions, see www.intel.com http://www.intel.com ) Without mkl you should install the GOTO-blas or you must use the blas_lapw library (performance loss) Hit Enter to continue Since intel changes the name of the mkl-libraries from version to version, you may find the linking options for the most recent ifort version at http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/ Recommended options for system linuxifc are: Compiler options:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback Linker Flags:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread Preprocessor flags: '-DParallel' R_LIB (LAPACK+BLAS): -lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread Current settings: O Compiler options:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback L Linker Flags:$(FOPT) -pthread -static P Preprocessor flags '-DParallel' R R_LIB (LAPACK+BLAS): -lmkl_lapack95_ia32 -lmkl_intel_ia32 -lmkl_intel_thread -lmkl_core -openmp -lpthread S Save and Quit Q Quit abandon changes To change an item select option. Selection: ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] space group 12
Use 12_B2/m in StructGen, convert C2/m to B2/m as necessary with setstru (http://www.cryst.ehu.es/cryst/setstru.html). On 1/11/2013 2:48 PM, Jinjan Ren wrote: Eear All: When I am setting up the imput file for the calculation, I canot find the C2/m (12) space group in the wien2k homepage. So how can I set up the imput file ? Thanks a lot! Jinjun
[Wien] warning: !!! Struct file is not consistent with space group found
I believe the following will help you. You ignored several warnings, so probably your calculation is incorrect. In case you did not mention but have the warnings from nn: WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-January/015966.html Usually, you want to accept use of the new struct file (case.struct_nn) to remove these warnings. Regarding warning: !!! Struct file is not consistent with space group found, http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-March/012291.html /As long as sgroup does not further split your atomic positions, usually // //there's no need to accept sgroup changes/ [by using case.struct_sgroup]/, because sometimes sgroup also // //changes the unit cell, // //But if you neglect sgroup, make sure you read carefully the case.outputs // //file (step symmetry) and there are no ERRORS there ! (shift of origin; // //or symmetry operations and multiplicity are inconsistent, )/ Regarding STOP: YOU MUST MOVE THE ORIGIN OF THE UNIT CELL, http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-May/014721.html The error was removed by shifting all the atoms by the translation in case.outputs. On 1/12/2013 12:06 AM, Uday wrote: Dear Prof. Blaha and WIEN2K users I constructed a 2x1x1 supercell of a tetragonal unitcell(Space group 129 P4/nmm) consist of 5 non-equivalent atoms. The supercell having 10 atoms and I replaced one atom with another impurity atom and started init_lapw. After nn calculation it takes a different spacegroup with a warning warning: !!! Struct file is not consistent with space group found. Then it stopped by leaving a message STOP: YOU MUST MOVE THE ORIGIN OF THE UNIT CELL So, according to your manual again I replace another one or two toms with special levels with numbering (like Cr1, Cr2 or O 4). After doing that the same warning persist but I could go forward with the SCF calculation and calculated the DOS and others. Is this calculation correct keeping in mind that the initial calculation warned? Later on I noticed that the warning remain persist whatever supercell I make (2x2x1 or 1x1x2) or whatever atoms I replaced with impurity atoms in the supercell. Any help would be greatly appreciated. With Regards, Uday Research scholar Dept. of Physics IIT Kanpur India -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130112/fd9d1fe9/attachment.htm
[Wien] lapw7
The Wien2k userguide for case.in7(c) has format(A3,1X,A3,1X,A5) for the switch iunit whpsi line. If you have ABS ANG LARGE The first A3 reads ABS (three places). The second format input 1X reads the one blank space (one place) between ABS and ANG. For RE ANG LARGE The A3 needs to read RE (two places) plus a space (one place) [http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-September/011475.html]. So check and make sure that there are exactly two blank spaces between RE and ANG. On 1/14/2013 6:55 PM, Yundi Quan wrote: Hi, I used the following input file for lapw7. But I got an error message saying 'ERROR: UNKNOWN UNITS OPTION'. In the userguide, units can be ANG, AU or ATU. I tried all of them. But none of them worked. Can anyone offer me any suggestions? 3D RTHO 0 0 0 2 3 0 0 3 0 3 0 3 0 0 3 3 141 141 141 25 25 25 NO REANGLARGE 1 0 ___ 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/20130114/6d5d56ee/attachment.htm
[Wien] About calculating the ELNES by k point parallel
The error at this link looks the same: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-December/015830.html On 1/15/2013 1:02 AM, Peter Blaha wrote: a) Do you have installed the latest version and checked the mailing list about possible previous bug reports + fixes ? b) try in non-parallel:x lapw1; x qtl -telnes c) try again in parallel: x lapw1 -p;x qtl -telnes -p Let me know the result. On 01/15/2013 08:03 AM, bjwang wrote: Hi, WIEN2K developers and users I want to calculate the ELNES of the periodic graphene which has 2 atoms using wien2k. The specific procedure is as follows: 1. initialize (init lapw) and converge a SCF calculation (run lapw) by k point parallel 2. provide a suitable case.innes ?le (using e2web,default setting) 3. create the case.qtl ?le using x qtl ?telnes -p but when I run ?x qtl ?telnes -p? ,ome errors occur as follows: running QTL in parallel mode calculating QTL's from parallel vectors forrtl: severe (24): end-of-file during read, unit 26, file /home/tj/wien2k/graphene/graphene.weigh Image PCRoutineLine Source qtl004C539D Unknown Unknown Unknown qtl004C3EA5 Unknown Unknown Unknown qtl 0046B580 Unknown Unknown Unknown qtl0042AFAA Unknown Unknown Unknown qtl0042A7A0 Unknown Unknown Unknown qtl 0044480A UnknownUnknown Unknown qtl 00424034 readw_ 6 readw.f qtl 00415764 MAIN__493 qtlmain.f qtl0040397C Unknown Unknown Unknown libc.so.6 003E67C1D994 Unknown Unknown Unknown qtl00403889 Unknown Unknown Unknown 0.008u 0.016s 0:00.07 14.2% 0+0k 0+0io 0pf+0w When I check file graphene.weigh and found it is blank,but there are some graphene.weigh_1, graphene.weigh_2,? ?graphene.weigh_8 files in the job directory. So I try to run ?cat graphene.weigh_1 graphene.weigh_2,? ?graphene.weigh_8 graphene.weigh?, and again run ?x qtl ?telnes -p?,but the problem did not make any difference. I am comfused about it. Maybe the parameters I specified is not appropriate or my k point parallel is incorrect? The input and output files are attached. Any comment or suggestion is appreciated. Best Regards BJ Wang TongJi university ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] energy in SCF NOT CONVERGED
It appears that your calculation reached the default maximum number of iterations (40), so it stopped. If the calculation is not divergent, you can run more scf iterations until the convergence criteria is met: run_lapw -NI -i 80 Options to continue and/or change the max. number of iterations -NI continues the calculation -i 80 changes the maximum number of iterations to 80 On 1/17/2013 6:20 PM, yu li wrote: Hi, Everybody, When I did the calculation using wien2k, it is stoped. The part of dayfile is as follow. ** cycle 40 (2013??01??17???18:40:49 CST) (1/60 to go) lapw0 (18:40:49) 71.8u 0.8s 1:12.92 99.6% 0+0k 0+66936io 0pf+0w lapw1 -c (18:42:02) 1871.0u 4.9s 31:22.43 99.6% 0+0k 0+930176io 0pf+0w lapw2 -c (19:13:25) WARNING: EF not accurate, new emin,emax,NE-min,NE-max -0.105967616098109 -0.105967609048475139.499982741682 139.500047022659 42.6u 3.2s 0:46.05 99.6% 0+0k 0+95960io 0pf+0w lcore(19:14:11) 0.2u 0.0s 0:00.30 96.6% 0+0k 0+2528io 0pf+0w mixer(19:14:11) 1.8u 0.7s 0:02.58 99.2% 0+0k 0+102440io 0pf+0w :ENERGY convergence: 0 0.001 .023463745000 :CHARGE convergence: 0 0. .9871936 ec cc and fc_conv 0 1 1 energy in SCF NOT CONVERGED stop *** Can you tell me what is wrong? Thank you in advance! -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130117/4ea43388/attachment.htm
[Wien] LAPW0 error
It looks like you are using the fftpack in Wien2k 12.1. Set your compile options to use fftw3 instead (or apply the fftpack patch). Search the mailing list archive about the problem. On 1/28/2013 1:00 AM, Jameson Maibam wrote: Dear support, I tried to calculate the mBJ potential for GaAs in in zinc-blende structure. I got the following error msg in LAPW0 hup: Command not found. LAPW0 END forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source lapw0 0804BA12 c3fft_1_ 119 fftpack_helpers.f lapw0 080568AF fftpack_mp_c3fft_ 397 fft_modules.F lapw0 080BECEF vresp_ 106 vresp.F lapw0 080D1E6C xcpot3_ 147 xcpot3.F lapw0 080A09A6 MAIN__ 1935 lapw0.F lapw0 0804A4E4 Unknown Unknown Unknown libc.so.6 400A24D3 Unknown Unknown Unknown stop error Help required. Yours sincerely Jameson Maibam -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130128/c5d241fd/attachment.htm
[Wien] LAPW0 error
The patch files and instructions could be found at: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-November/017911.html On 1/28/2013 1:23 AM, Jameson Maibam wrote: Dar Gavin, would you please tell me how to apply the fftpack patch. Yours sincerely Jameson Maibam *From:* Gavin Abo gsabo at crimson.ua.edu *To:* A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at *Sent:* Monday, 28 January 2013 1:40 PM *Subject:* Re: [Wien] LAPW0 error It looks like you are using the fftpack in Wien2k 12.1. Set your compile options to use fftw3 instead (or apply the fftpack patch). Search the mailing list archive about the problem. On 1/28/2013 1:00 AM, Jameson Maibam wrote: Dear support, I tried to calculate the mBJ potential for GaAs in in zinc-blende structure. I got the following error msg in LAPW0 hup: Command not found. LAPW0 END forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source lapw0 0804BA12 c3fft_1_ 119 fftpack_helpers.f lapw0 080568AF fftpack_mp_c3fft_ 397 fft_modules.F lapw0 080BECEF vresp_ 106 vresp.F lapw0 080D1E6C xcpot3_ 147 xcpot3.F lapw0 080A09A6 MAIN__ 1935 lapw0.F lapw0 0804A4E4 Unknown Unknown Unknown libc.so.6 400A24D3 Unknown Unknown Unknown stop error Help required. Yours sincerely Jameson Maibam ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at mailto: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 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130128/e6596914/attachment.htm
[Wien] fftw3 include files
I just want to mention that, in Wien2k 12.1, SRC_lapw0 contains include files from fftw3 such as fftw3.f03 and fftw3-mpi.f03. I believe these are from version 3.3.2. For version 3.3.3 (or a future version), the include files have changed. Perhaps this might cause a problem on only some systems if the 3.3.3 library is used with the 3.3.2 include files. Option 1: Try copying the include files from 3.3.3 into SRC_lapw0 to replace the 3.3.2 files Option 2: Try renaming, moving, or deleting all the 3.3.2 include files in SRC_lapw0 and add the library path to the location of the include files in the compile settings Prof. Blaha, perhaps this might explain the problem you mentioned having with parallel fftw3. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130128/501d09c6/attachment-0001.htm
[Wien] fftw3 include files
Yes, 3.3.2 and 3.3.3 are versions of the fftw library. You can see that the latest official version is 3.3.3 at http://fftw.org/ On 1/28/2013 3:32 AM, Jameson Maibam wrote: Are these version 3.3.2 and version 3.3.3 fftw3 library files? Yours sincerely Jameson Maibam *From:* Gavin Abo gsabo at crimson.ua.edu *To:* A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at *Sent:* Monday, 28 January 2013 3:44 PM *Subject:* [Wien] fftw3 include files I just want to mention that, in Wien2k 12.1, SRC_lapw0 contains include files from fftw3 such as fftw3.f03 and fftw3-mpi.f03. I believe these are from version 3.3.2. For version 3.3.3 (or a future version), the include files have changed. Perhaps this might cause a problem on only some systems if the 3.3.3 library is used with the 3.3.2 include files. Option 1: Try copying the include files from 3.3.3 into SRC_lapw0 to replace the 3.3.2 files Option 2: Try renaming, moving, or deleting all the 3.3.2 include files in SRC_lapw0 and add the library path to the location of the include files in the compile settings Prof. Blaha, perhaps this might explain the problem you mentioned having with parallel fftw3. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at mailto: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 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130128/96bd488e/attachment.htm
[Wien] (no subject)
Read section 4.5.9 in the userguide (http://www.wien2k.at/reg_user/textbooks/usersguide.pdf). On 11/2/2012 4:51 AM, Karima Karim wrote: how to calculate the MBJ for the band gap ___ 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/20121102/353edee8/attachment.htm
[Wien] case.inoabp
For example, A, B, p is 0.488, 0.5, 1 (P-present parametrization, Table II of PRB vol. 85, p. 155109, 2012) The correct format (on lines 1-3) of case.in0abp: 0.488 0.5 1 On 11/3/2012 1:20 PM, mostefa djermouni wrote: Dear WIEN2k users and developers, I want to use TB-mBJ without the default c parameter (default=-0.012, 1.023, 0.5), I have used this line in the empty file case.in0abp A, B, p This way doesn't give any change. please what shall I do? Thanks in advance --- Mostefa DJERMOUNI Modeling and Simulation in Materials Science Laboratory University of Sidi Bel-Abbes 22000 Sidi Bel-Abbes, Algeria Tel: +213 795 626 105 --- ___ 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/20121103/a26d800c/attachment.htm
[Wien] Error in OPTIC
What version of Wien2k are you using (cat $WIENROOT/VERSION)? It is recommended to use 12.1. It includes a fix to SRC_optic/rint.f, which seems related to your problem: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-June/014888.html Version 12.1 also includes another fix in SRC_optic/planew.frc as mentioned in the update list (http://www.wien2k.at/reg_user/updates/). On 11/4/2012 5:48 AM, AJAY SINGH VERMA wrote: hello Blaha sir and all wien users, Can anybody tell me the reason for the following error and how to solve that...(error while running x optic) emin,emax,nbvalmax -5.003.00 creating ust kmin,kmax -12 -12 -24 12 12 24 forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLineSource opticc 08068397 planew_ 164 planew_tmp.f opticc 08076220 mom_mat_ 588 sph-UP_tmp.f opticc 08062476 MAIN__447 opmain.f opticc 0804A1E4 Unknown Unknown Unknown libc.so.6 4008CCE7 Unknown Unknown Unknown opticc 0804A0F1 Unknown Unknown Unknown 206.2u 2.0s 3:28.38 99.9% 0+0k 2136+88824io 10pf+0w error: command /home/sheetal/wien/opticc optic.def failed Thanks and regards ___ 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/20121104/e589a78a/attachment.htm
[Wien] Wien2k 12.1 vresp.patch
The #if statement in my Wien2k 12.1 vresp.patch doesn't work correctly in the post: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-October/017741.html A revised patch is attached. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121106/1895857f/attachment.htm -- next part -- 20a21 #if defined Parallel .OR. defined FFTW2 .OR. defined FFTW3 22a24,27 #else DOUBLE PRECISION DWORK(*) COMPLEX*16 CWORK(*) #endif
[Wien] MBJ- for spin-polarized case including spin-orbit coupling
What is in case.grr? If it contains , case.output0_grr will probably show a problem with the calculated AVERAGE GRAD RHO/RHO. On 11/8/2012 6:27 AM, tripurari sinha wrote: Dear Prof. Blaha, Thanks for your reply of my previous mail. Using runsp command MBJ calculation is done successfully for spin-polarized case. Now I have tried for MBJ calculation for a perovskite system with Fm3m (cubic) structure with spin-polarized as well as spin-orbit coupling. I have done the following steps: 1) simple spin-polarized GGA calculation 2) next the MBJ calculation successfully 3) after that include the spin-orbit coupling and on-site Coulomb potential (orbital potential) 4) then run another scf cycle without changing any files of MBJ calculation (except indm, indmc, inorb files) At that moment it shows error in lapw0. The error is can not find case.grr file which is required for MBJ calculations. Without MBJ calculation same system has run successfully with spin-orbit coupling and orb potential. Please help me to resolve this problem. With kind regards T. P. Sinha From: Prof. T. P. Sinha Department of Physics Bose Institute 93/1, Acharya Prafulla Chandra Road Kolkata - 79, India Cell No. 09830159422 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121108/50e262b6/attachment.htm
[Wien] case.outputjoint format
I think you mean case.injoint. See section 8.17.3 of the UG (http://www.wien2k.at/reg_user/textbooks/usersguide.pdf). The calculated plasma frequencies will be in case.outputjoint. On 11/8/2012 11:04 PM, AJAY SINGH VERMA wrote: Dear users, can anybody tell me what is the format of case.outputjoint I want to calculate plasma frequency... thanks ajay -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121108/1b2d8693/attachment.htm
[Wien] coordinate system for klist
I'm not an expert on crystal coordinate systems. case.klist and case.klist_band need to use the same coordinate system, right? Both seem to be read by inilpw.f when unit 4 is used in case.in1. In the Wien2k 12.1 user guide for case.klist: We use carthesian coordinates in units of 2pi/a, 2pi/b, 2pi/c for P,C,F and B cubic, tetragonal and orthorhombic lattices, but internal coordinates for H and monoclinic/triclinic lattices carthesian - the h in the UG seems to be a typo In SRC_kgen/birken.text: USE of klist in inilpw.f of SRC_lapw1 - ... orthogonal lattices ... k-points in scaled cartesian coord. [2pi/a,2pi/b,2pi/c] non-orthogonal lattices ... k-points in fractional coordinates [b1,b2,b3] As Ron mentioned, there is the if statement (SRC_lapw1/prtkpt.F) that converts the 'CONVENTIONAL reciprocal vectors' (of the b-centered cell) to the 'PRIMITIVE reciprocal vectors'. This does seem to suggest that SRC_lapw1/inilpw.f reads 'CONVENTIONAL reciprocal vectors', or Conventional-ITA by Bilbao Crys. Server, for the C(monoclinic) lattice. If the xcrysden output for C(monoclinic) needs to be CONVENTIONAL instead of PRIMITIVE, it should be easy to change in xcrysden-1.5.53/F/getintcoor.f. On 10/29/2012 6:55 PM, Ronald Cohen wrote: On Mon, Oct 29, 2012 at 8:54 PM, Ron Cohen rcohen at ciw.edu mailto:rcohen at ciw.edu wrote: In xcrysden there is the following code: c c WIENXX definition:: c c H, R, P, C(monoclinic) -- correspond to PRIMITIVE reciprocal vectors c is this really true !!! c F, B, C(orthorhombic) -- correspond to CONVENTIONAL reciprocal vectors So it seems the issue of coordinate systems is indeed confusing. What exactly are they? Thanks! Ron On Mon, Oct 29, 2012 at 6:49 PM, Ronald Cohen cohen at gl.ciw.edu mailto:cohen at gl.ciw.edu wrote: I am trying to do band structures for C2/c and having difficulty figuring out the coordinate system for klist_bands . I had to modify my structure to B2/b because wien2k doesn't allow normal monoclinic settings. But now I have the issue of what are the coordinates in klist_bands. I found this in lapw1: IF(.not.ORTHO.and.lattic(1:3).eq.'CXZ') then sxhelp=sx sx=sx+sz sz=-sxhelp+sz! fixed CXZ bug endif So it seems only in this case is the coordinate system changed. It seems it should be the conventional primitive lattice kpoints, so that 100 ( 40 0 0 40 for example) would be a reciprocal lattice point. Or is it in the centered reciprocal lattice? If the latter, is the transformation printed anywhere? xcrysden seems to generate in primitive coordinates, as does aflow, so that would be convenient. Thank you! Sincerely, Ron -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121109/d8f6614d/attachment.htm
[Wien] case.outputjoint format
The UG says that the switch needs to be 6 (intraband contributions) or 7 (including contributions from different bands) in case.injoint to get plasma frequency in case.outputjoint. Probably, your switch is set to 4 (dielectric tensor). On 11/9/2012 3:20 AM, AJAY SINGH VERMA wrote: You are right sir but how to interpret the below file(case.outputjoint) i dont kw how to find plasma frequency from that as it contain dielectric constant vs energy only Date: Thu, 8 Nov 2012 23:45:48 -0700 From: gsabo at crimson.ua.edu To: wien at zeus.theochem.tuwien.ac.at Subject: Re: [Wien] case.outputjoint format I think you mean case.injoint. See section 8.17.3 of the UG (http://www.wien2k.at/reg_user/textbooks/usersguide.pdf). The calculated plasma frequencies will be in case.outputjoint. On 11/8/2012 11:04 PM, AJAY SINGH VERMA wrote: Dear users, can anybody tell me what is the format of case.outputjoint I want to calculate plasma frequency... thanks ajay ___ 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 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121109/90475453/attachment.htm
[Wien] scf
What Wien2k version are you using? What cycle did it stop at? I think you get energy in SCF NOT CONVERGED when the :ENERGY convergence value in the case.dayfile has not met the energy convergence criteria value that you specified. If the :ENERGY convergence value is decreasing and stopped after cycle 40, then you probably just need to run more cycles. By default, the maximum number of cycles is 40. You can do runsp_lapw -NI to run up to another 40 cycles or you could specify the maximum number of cycles, for example 80 cycles, with runsp_lapw -i 80 (include also -NI if you are continuing a calculation instead of starting a new calculation). If the :ENERGY convergence value is oscillating, then the calculation will likely never convergence (is divergent). From what I have seen on the mailing list, I think the suggested solution that usually works is to use PRATT for a few cycles (sometimes using the mixing factor of 0.1), then switch back to MSEC1. I suppose you could also try another mixer scheme such as MSR1 (which has replaced MSEC1 as the recommended default one in Wien2k 12.1). There is also a smaller possibility that it is caused from a bug in the Wien2k version that you are using. You can check the update list (http://www.wien2k.at/reg_user/updates/) to see if there is something that might affect your calculation. On 11/18/2012 10:42 AM, Mourad Karima wrote: Dear All I'm studying a 8 atoms supercell of Antiferromgnetic (the rare earth) In runs I'm getting the problem' there is energy in SCF NOT CONVERGED kGEN =150 kmax=9 gmax=14 this is my last case.inm MSEC1 0.0 YES (BROYD/PRATT, extra charge (+1 for additional e), norm) 0.20mixing FACTOR for BROYD/PRATT scheme 1.00 1.00 PW and CLM-scaling factors 8 idum, HISTORY so I must stopping the runs or what ? I repeat the calculation what is this problem due to ? thanks ___ 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/20121118/2637e2dc/attachment.htm
[Wien] zfft3d.f or zfft3d.F in SRC_lapw0 (creates problems)
I haven't had any problems with the files, except there could be a file conflict on a case-insensitive system. The SRC_lapw0/Makefile does not use the object file zfft3d.o (it's commented out). So it shouldn't matter if you keep or remove both files (zfft3d.f and zfft3d.F). I believe the files were replaced by the new fft module (fft_modules.F and and fftpack_helpers.f). On 11/28/2012 6:56 AM, Laurence Marks wrote: I assume that zfft3d.F is obsolete and should be removed (it is in the version currently on the web) based upon the dates. Can anyone confirm.
[Wien] (no subject)
By reading the FAQ (http://www.wien2k.at/reg_user/faq/qtlb.html) and searching the list (http://www.wien2k.at/reg_user/mailing_list/), you should find useful information on this error. On 11/28/2012 1:44 PM, Mourad Karima wrote: Dear ALL I calculed the optimize for ferromagnetic, but I have got this Error in LAPW2 'l2main' - QTL-B.GT.15., Ghostbands, check scf files what this? -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121128/05edc5ec/attachment.htm
[Wien] w2web
Can we run Wien2k on single PC with icore 7 , 4GB RAM and 256 GB HD with FEDORA 10 Yes, you should be able to run Wien2k on this PC. Is it necessary to have a remote connection using ssh to use w2web No, you should be able to run it from the PC (local machine). When you run w2web for the first time when following the installation steps described in the user guide, you can set the hostname to localhost. On 3/3/2012 11:52 AM, Sohail Ahmad wrote: I am new to this forum Can we run Wien2k on single PC with icore 7 , 4GB RAM and 256 GB HD with FEDORA 10 Is it necessary to have a remote connection using ssh to use w2web or we can run on single PC after downloading the code staightaway Sohail ___ 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/20120303/e4641c41/attachment.htm
[Wien] Reg: k-point parallel submission of script to the HPC
In addition to changing the 'first' occurrence of echo $WIENROOT run_lapw -p -NI -ec .001 -I to $WIENROOT/run_lapw -p -NI -ec .001 -I (or run_lapw -p -NI -ec .001 -I) Also, check the line: export SCRATCH=`mktemp -d -p /tmp/$USER/wien2k/` It might just need to be: export SCRATCH=`/tmp/$USER/wien2k/` because the following in the script might have problems with mktemp -d -p in the SCRATCH variable: mkdir -p $SCRATCH and rm -rf $SCRATCH On 3/9/2012 2:51 AM, shwetha gummula wrote: Dear Prof. Peter Blaha and Wien2k users, Thank you very much for the reply. We will try to do this. Thanking you Regards G.Shwetha shwetha.gummula at gmail.com mailto:shwetha.gummula at gmail.com On Fri, Mar 9, 2012 at 12:58 PM, Peter Blaha pblaha at theochem.tuwien.ac.at mailto:pblaha at theochem.tuwien.ac.at wrote: You already got the answer previously: The line: echo $WIENROOT run_lapw -p -NI -ec .001 -I does not execute anything. Try out such a line in a terminal window. If you want to use a supercomputer, you need to learn some basic Linux. Who wrote the nice script ? He should be able to teach you the meaning of each line. Am 09.03.2012 05:44, schrieb shwetha gummula: Dear Prof. Peter Blaha and Wien2k users, We are trying to submit k-point parallelization jobs to HPC through script file (qsub case.sh). It is showing job ID but it is not running (not showing any error). This mail I posted to wien2k user list earlier also but I didn't solved the problem yet. Please can any one help me regarding this. We are using WIEN2k 11.1 on Red Hat 5.6 version in our HPC. We have Intel 10 version Fortran compiler in our machine. Here I am attaching the script file. Thanking you Regards G.Shwetha shwetha.gummula at gmail.com mailto:shwetha.gummula at gmail.com mailto:shwetha.gummula at gmail.com mailto:shwetha.gummula at gmail.com On Tue, Mar 6, 2012 at 9:33 PM, shwetha gummula shwetha.gummula at gmail.com mailto:shwetha.gummula at gmail.com mailto:shwetha.gummula at gmail.com mailto:shwetha.gummula at gmail.com wrote: On Tue, Mar 6, 2012 at 8:01 PM, pascal boulet pascal.boulet at univ-amu.fr mailto:pascal.boulet at univ-amu.fr mailto:pascal.boulet at univ-amu.fr mailto:pascal.boulet at univ-amu.fr wrote: Dear G.Shwetha , I might be wrong but the command in TiN.sh to submit the calculation looks wrong. My feeling is that you should substitute : $WIENROOT/run_lapw -p -NI -ec .001 -I for: echo $WIENROOT run_lapw -p -NI -ec .001 -I Best regards Pascal On 06/03/2012 10:27, shwetha gummula wrote: Dear P.Blaha and Wien2k Users, We are using WIEN2k 11.1 on Red Hat 5.6 version in our HPC. We have Intel 10 version Fortran compiler in our machine. We are trying to submit the job using the PBS Script file for k-point parallelization. When we submitting the job using qsub case.sh, it is giving the job ID but in the status it is not showing any job ID (when we give the command qstat). It is creating the machine file but it is not showing any error in the error file and output file (it is not creating any other files). I just want to know whether the job is running or not, or whether it is problem with my script file? But when I submit with the command mode on the terminal like : giving run_lapw -ec 0.1 it is working and creating other files. Please, Can any one help to solve this problem. Here I'm attaching the script file. Thanking You G.Shwetha shwetha.gummula at gmail.com mailto:shwetha.gummula at gmail.com mailto:shwetha.gummula at gmail.com mailto:shwetha.gummula at gmail.com mailto:shwetha.gummula at gmail.com mailto:shwetha.gummula at gmail.com mailto:shwetha.gummula at gmail.com mailto:shwetha.gummula at gmail.com ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at mailto:Wien at zeus.theochem.tuwien.ac.at mailto:Wien at zeus.theochem.tuwien.ac.at mailto:Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Pascal Boulet, PhD, computational chemist
[Wien] Fermi surface by using, XCrySDen
The limited advice I can give is: a) See the xcrysden documentation on Visualization of Fermi surface: http://www.xcrysden.org/doc/fermi.html b) Try searching the past posts on the wien2k mailing list (http://www.wien2k.at/reg_user/mailing_list/). For example, the following links may be useful. On xcrysden workaround for when -p option was used: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-January/012420.html On xcrysden workaround for when -so option was used: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-January/014239.html http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-November/014020.html On 3/18/2012 7:11 AM, ??? ?? wrote: Dear Wien2k Users I'm working in the electronic structure and Fermi surface of CoSi2. I have finished the SCF of CoSi2. If any one of you have some experimence on working on the xcrysden. please let me know How can I visualize the Fermi surface of CoSi2. sincerely A S Hamid Qassim University ___ 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/20120318/7a94be9f/attachment.htm
[Wien] SCF Run problem
hup: Command not found.- Message is not a problem, ignore this [1] /home/nehra/WIEN2k/lapw0: Command not found.- lapw0 may need compiled or recompiled, check for no errors (cat $WIENROOT/SRC_lapw0/compile.msg; cat case_folder_path/*.error) [2] [1] http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-February/016371.html [2] http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-July/011763.html On 3/25/2012 7:25 AM, Jagdish Nehra wrote: I am running wien2k_11version on a computer of type Intel(R) Core(TM) 2 Duo with operating system Ubuntu 10.04 LTS, gfortran compiler and GotoBlas2-1.13 After sucessful initialize calculation, the SCF calculation is not running, and that isshowing error like as hup: Command not found. /home/nehra/WIEN2k/lapw0: Command not found. stop error So please help me. -- Jagdish Nehra Research Scholar Department of Physics Mohan Lal Sukhadia University Udaipur 313001 (Raj.) Mob. 09799142333 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] w2web single prog instgen_lapw
In WIEN2k_11.1 (Release 14/6/2011), can someone confirm if there is a
bug in executing instgen_lapw as a single prog in w2web that gives
the following error with similar input?
Commandline: x instgen_lapw -s -ask
Program input is: n u n n d
error in your arguments: -s is not a valid option
Also, is the following line between line 551 and 552 in
$WIENROOT/SRC_w2web/htdocs/exec/executor.pl the proper solution (by
removing x in the command)?
$FORM{'precmd'}=;
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[Wien] w2web single prog instgen_lapw
Thanks, maybe I should clarify. I mean by clicking the radio button and
not using the command line.
On 4/1/2012 11:37 PM, Ong Phuong Khuong (IHPC) wrote:
The correct command is :instgen_lapw --ask
===
Dr. Khuong P. Ong
Research Scientist
Optics and Transport
Materials Science Engineering Department
Institute of High Performance Computing
1 Fusionopolis Way, #16-16, Connexis, Singapore 138632
Mob: +65. 81885057
Tel(Off): +65. 64191566
Fax: +65. 64632536
===
*From:*wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] *On Behalf Of *Gavin Abo
*Sent:* Monday, April 02, 2012 12:35 PM
*To:* wien at zeus.theochem.tuwien.ac.at
*Subject:* [Wien] w2web single prog instgen_lapw
In WIEN2k_11.1 (Release 14/6/2011), can someone confirm if there is a
bug in executing instgen_lapw as a single prog in w2web that gives
the following error with similar input?
Commandline: x instgen_lapw -s -ask
Program input is: n u n n d
error in your arguments: -s is not a valid option
Also, is the following line between line 551 and 552 in
$WIENROOT/SRC_w2web/htdocs/exec/executor.pl the proper solution (by
removing x in the command)?
$FORM{'precmd'}=;
IHPC Values :: Impact :: Honesty :: Performance :: Co-operation
This email is confidential and may be privileged. If you are not the
intended recipient, please delete it and notify us immediately. Please
do not copy or use it for any purpose, or disclose its contents to any
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[Wien] TELNES and problem of SO
I can comment on 1, but not 2.
Do you have a telnes3.def file? I believe the file is generated by x
telnes3 [-up|dn] (unless you instead created it manually by hand for
running telnes3 telnes3.def).
There may be a small WIEN2k_11.1 bug in $WIENROOT/SRC_telne3/elnes.f. I
think it is supposed to print telnes3.def instead of ?? for the
error message. The parts of the code that seem relevant:
logical,parameter :: windows=.true.
if(windows) then
errfn(1:14)='telnes3.error '
deffn(1:12)='telnes3.def ' *! telnes3.def defined as deffn*
else
...
OPEN (1,FILE=DEFFN,STATUS='OLD',ERR=910) *! Jumps to 910 below when it
cannot open telnes3.def*
READ (1,*,END=8001,ERR911) IUNIT,FNAME, STATUS,FORM *! FNAME seems to
be defined here but skipped by 910 jump*
! TELNES3.def couldn't be opened
910 WRITE(ERRMSG,9000) FNAME *! Replace FNAME in this line by DEFFN?? *
CALL OUTERR('TELNES3',ERRMSG)
GOTO 999
On 4/7/2012 6:40 AM, bruce.tian wrote:
Dear all:
I have two questions:
1. When I calculated the ELNES of Ni why I always get the error:
'TELNES3 - can't open definition
file'. In the whole
calculation there is no other error reported.
2. In DOS calculation When I include the SO in case.outputtup it can
be found 'EMAX reduced due to lower HIGHEST BAND-minimum
EMIN, DE, EMAX: -0.5 0.00200 0.45250'. The original EMAX is
set to be 3.5Ry. What is the problem? If I want to expand the energy
range of DOS what shall I do?
Thanks!
best regards
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[Wien] View Crystal Structure Remote Machine
Yes, it is possible to display the crystal structure in xcrysden on the client. Though in my opinion, VNC is simpler, since you don't have to manage the extra problems that might be associated with both an ssh connection and an Xserver. My understanding is that when you click view structure in w2web, the perl script (located at $WIENROOT/SRC_w2web/htdocs/util/viewxcrys.pl) is executed on the remote server at the ip address in the internet browser of w2web. This script should open the session's case.struct file in xcrysden on the remote server. The xcrysden display is then supposed to go (tunnel) through the enabled X11 forwarding channel (you must make sure that you enable this) of your open ssh connection (such as with free putty or commercial xshell) to your remote server, then an Xserver (such as free xming or commercial xmanager) on your client system should display it to you. Putty settings: http://www.wfu.edu/~natalie/s11phy752/lecturenote/PHY752lectLAPW.pdf http://www.wfu.edu/~natalie/s11phy752/lecturenote/ClusterInfo.html Note: For some systems, it may be necessary to take on the security risks of checking the no access control box in XLaunch of xming to get the display. Xmanager: http://www.netsarang.com/tutorial/xshell/1018/Using_X11_forwarding Search the mailing list On 4/19/2012 11:11 AM, Aaron Sutton wrote: Hi again, Wondering how the view crystal structure script works. I am connecting via w2web to a remote server and want the crystal structure to appear on the client and not the server. Is this possible? I don't want to give users VNC access to the server, they should just be interacting with the web interface only. Thanks. Aaron Sutton Ph.D. Candidate | University of Toronto Office: McLennan MP090 | Phone: +1 416 946 3639 Email: asutton at physics.utoronto.ca ___ 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/20120419/5cadb837/attachment.htm
[Wien] problem in installation
The problem was reported on the list before (1/18/2012), the solution seemed to be to add to bashrc the line for 64 bit: export MKL_TARGET_ARCH=intel64 On 4/25/2012 10:35 PM, Jameson Maibam wrote: Dear WIEN2k users and developers, I have a problem in installation of WIEN2k 11 using intel composer xe 2011. I have downloaded the intel fortran composer xe 2011 from the trial using site. It was succesfully installed in my ubuntu 11.10 64 bit. My computer is having intel centrino duo. I have followed the instructions given in the user guide provided by intel. I have also added in my bashrc the following line export PATH=$PATH:/opt/intel/bin/ /source /opt/intel/bin/compilervars.sh intel64/ I got the following message before doing the siteconfiguration. You seem to have installed the ifort compiler at opt/intel/composer_xe_2011_sp1.9.293/bin/intel64/ifort Please remember VERSION and PAT for later reference Ypur MKLROOT variable is: /opt/intel/composer_xe_2011_sp1.9.293/mkl *I do not find the MKL_TARGET_ARCH variable (needed only for ifort v12) Please help.* ___ 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/20120425/d00328a6/attachment-0001.htm
[Wien] Seg Fault during Bandstructure Calculation
I think you can ignore the two warnings below in the shortened compile.msg file for spaghetti that you sent me off the list. I notice one thing that seems to be strange. It shows that you have -c for a compile option, which prevents linking. Try changing it to the upper case -C for runtime error checking. On 4/26/2012 2:08 PM, Aaron Sutton wrote: I recompiled with the -g debug option you mentioned and still got the exact same error. No additional information is presented. Here is the output of the compiling process, showing no major errors and only two warnings which I believe can safely be ignored. ? SRC_spaghetti make ifort -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -O1 -traceback -g -c reallocate.f ... ifort -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -O1 -traceback -g -c wrtdate.f ifort -o ./spaghetti reallocate.o modules.o bndind.o bz_lin.o cartco.o clipin.o comprel.o con_ev.o defins.o drawt.o get_ei.o get_k.o inview.o movet.o pgrpnr.o pointi.o psend.o psinit.o spag.o seppt.o transt.o writln.o writs.o writz.o wrtdate.o -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -O1 -traceback -g -L/opt/intel/Compiler/11.1/084/Frameworks/mkl/lib/em64t -pthread ipo: warning #11015: Warning unknown option -no_compact_unwind ld: warning: -macosx_version_min not specificed, assuming 10.7 On 4/26/2012 2:39 PM, Aaron Sutton wrote: Hi, So I recompiled spaghetti with -O0 and -C, both still result in the same error as previously mentioned. The only change was using -O0 I did not receive the ipo: warning #11015: Warning unknown option -no_compact_unwind warning. I did still receive it using -C. Should I recompile all of the programs or is it sufficient to just recompile spaghetti? Aaron Sutton Ph.D. Candidate | University of Toronto Office: McLennan MP090 | Phone: +1 416 946 3639 Email: asutton at physics.utoronto.ca On Thu, Apr 26, 2012 at 15:27, Peter Blahapblaha at theochem.tuwien.ac.at wrote: Please recompile with -O0 or with -C Maybe another manifestation of a ifort compiler bug. Am 26.04.2012 18:51, schrieb Georg Eickerling: Dear WIEN users, I am joining this thread as I have exacly the same problem right now. Everything with the case works fine, SCF, DOS, densities etc. the only failure is (im using the command line): after successfully running lapw1 -band (and lapw2 -qtl -band optionally): # x spaghetti Segmentation fault 0.056u 0.028s 0:00.08 87.5% 0+0k 0+8io 0pf+0w error: command /usr/users/eickerling/prog/wien2k11/spaghetti spaghetti.def failed When I copy the exact same case-files to another machine spaghetti works without problems, so I can exclude a input-error. I can reproduce the problem with both versions, wien2k10 and wien2k11 and in both cases spaghetti compiled without errors. regards Georg Eickerling On 26.04.2012 17:04, Aaron Sutton wrote: Hi, Posted about this a few days ago but got no response. I'm having an issue running spaghetti. When executing x spaghetti from w2web, I immediately receive the following: Commandline: x spaghetti Program input is: Segmentation fault 0.072u 0.035s 0:00.43 23.2% 0+0k 0+4io 84pf+0w error: command /Applications/WIEN2K/spaghetti spaghetti.def failed No errors are given when running lawp1 -band from w2web or the command line. The k-mesh was created using XCrysDen. Any input into this issue would be greatly appreciated as I've made no progress on it in days. Thanks. Aaron Sutton Ph.D. Candidate | University of Toronto Office: McLennan MP090 | Phone: +1 416 946 3639 Email: asutton at physics.utoronto.ca ___ 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 -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at - ___ 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] Seg Fault during Bandstructure Calculation
I got to checking my linux system and -c (lowercase) in the compile.msg is normal. Sorry about that. Lion (Mac OS 10.7) is supported by the latest Update 10 release of Fortran Composer XE 2011 for Mac OS X. Until you update, your on your own because quoting Intel: Compilers versions 11.1 and older are known to NOT work under Lion, and these older compilers will not be updated to work for Lion. -http://software.intel.com/en-us/articles/intel-compiler-support-for-mac-os-x-107-and-xcode-41/ Also, you have to use the following compiler options for debugging on Lion: -g -save-temps -fpic -Wl,-no_pie described at http://software.intel.com/en-us/articles/using-the-idb-debugger-under-mac-os-x-107-lion/ On 4/26/2012 4:04 PM, Aaron Sutton wrote: Oddly, the compiler is adding the -c by itself. It is not explicitly declared in the list of options. I'm unable to figure out why it's doing that. Removing -ip and compiling with -O0...-O3 has the same result as before. Aaron Sutton Ph.D. Candidate | University of Toronto Office: McLennan MP090 | Phone: +1 416 946 3639 Email: asutton at physics.utoronto.ca On Thu, Apr 26, 2012 at 16:15, Fecher, Gerhardfecher at uni-mainz.de wrote: also drop the -ip then you may try again with otimization increase from -O0 to -O1 etc... to -O3 I have never seen the ipo warning on PC-Linux using 11.1.084, maybe its a MAC specific problem of the compiler Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]quot; im Auftrag vonquot;Gavin Abo [gsabo at crimson.ua.edu] Gesendet: Donnerstag, 26. April 2012 21:57 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Seg Fault during Bandstructure Calculation I think you can ignore the two warnings below in the shortened compile.msg file for spaghetti that you sent me off the list. I notice one thing that seems to be strange. It shows that you have -c for a compile option, which prevents linking. Try changing it to the upper case -C for runtime error checking. On 4/26/2012 2:08 PM, Aaron Sutton wrote: I recompiled with the -g debug option you mentioned and still got the exact same error. No additional information is presented. Here is the output of the compiling process, showing no major errors and only two warnings which I believe can safely be ignored. ? SRC_spaghetti make ifort -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -O1 -traceback -g -c reallocate.f ... ifort -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -O1 -traceback -g -c wrtdate.f ifort -o ./spaghetti reallocate.o modules.o bndind.o bz_lin.o cartco.o clipin.o comprel.o con_ev.o defins.o drawt.o get_ei.o get_k.o inview.o movet.o pgrpnr.o pointi.o psend.o psinit.o spag.o seppt.o transt.o writln.o writs.o writz.o wrtdate.o -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -O1 -traceback -g -L/opt/intel/Compiler/11.1/084/Frameworks/mkl/lib/em64t -pthread ipo: warning #11015: Warning unknown option -no_compact_unwind ld: warning: -macosx_version_min not specificed, assuming 10.7 On 4/26/2012 2:39 PM, Aaron Sutton wrote: Hi, So I recompiled spaghetti with -O0 and -C, both still result in the same error as previously mentioned. The only change was using -O0 I did not receive the ipo: warning #11015: Warning unknown option -no_compact_unwind warning. I did still receive it using -C. Should I recompile all of the programs or is it sufficient to just recompile spaghetti? Aaron Sutton Ph.D. Candidate | University of Toronto Office: McLennan MP090 | Phone: +1 416 946 3639 Email: asutton at physics.utoronto.ca On Thu, Apr 26, 2012 at 15:27, Peter Blahapblaha at theochem.tuwien.ac.at wrote: Please recompile with -O0 or with -C Maybe another manifestation of a ifort compiler bug. Am 26.04.2012 18:51, schrieb Georg Eickerling: Dear WIEN users, I am joining this thread as I have exacly the same problem right now. Everything with the case works fine, SCF, DOS, densities etc. the only failure is (im using the command line): after successfully running lapw1 -band (and lapw2 -qtl -band optionally): # x spaghetti Segmentation fault 0.056u 0.028s 0:00.08 87.5% 0+0k 0+8io 0pf+0w error: command /usr/users/eickerling/prog/wien2k11/spaghetti spaghetti.def failed When I copy the exact same case-files to another machine spaghetti works without problems, so I can exclude a input-error. I can reproduce the problem with both versions, wien2k10 and wien2k11 and in both cases spaghetti compiled without errors. regards Georg Eickerling On 26.04.2012 17:04, Aaron Sutton
[Wien] Error in WIEN2k 11 installation
Did you use dynamic linking? I'm not sure, but there might be some bugs in the dynamic mkl libraries in the latest composer xe (update 9). You might try the below siteconfig settings for static linking and see if the error goes away. I couldn't find the download for update 10 on intel's website, so I guess it hasn't been released yet even though the April release note seems to exist for it: http://software.intel.com/en-us/articles/intel-fortran-composer-xe-2011-release-notes/ Link advisor Select Intel product: Intel(R) Composer XE 2011 Select OS: Linux* Select processor architecture: Intel(R)64 Select compiler: Intel(R) Fortran Select dynamic or static linking: Static Select interface layer: ILP64 (64-bit integer) Select sequential or mult-threaded layer: Mult-threaded Select OpenMP library: Intel(R) (libiomp5) Select cluster library: All boxes unchecked Select the Fortran 95 interfaces: Boxes checked for both BLAS95 LAPACK95 http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/ Siteconfig based on this configuration O Compiler options: -FR -mp1 -w -prec_div -pc80 -pad -DINTEL_VML -traceback -O1 -xHost L Linker Flags: -i8 -I$(MKLROOT)/include/intel64/ilp64 -I$(MKLROOT)/include P Preprocessor flags '-DParallel' R R_LIB (LAPACK+BLAS): $(MKLROOT)/lib/intel64/libmkl_blas95_ilp64.a $(MKLROOT)/lib/intel64/libmkl_lapack95_ilp64.a -Wl,--start-group $(MKLROOT)/lib/intel64/libmkl_intel_ilp64.a $(MKLROOT)/lib/intel64/libmkl_intel_thread.a $(MKLROOT)/lib/intel64/libmkl_core.a -Wl,--end-group -openmp -lpthread -lm Note: You might try bumping up the optimization from -O1 to -O3 if the above settings work. On 4/27/2012 11:55 AM, Jameson Maibam wrote: Dear * * WIEN2k sevelopers and users I have a problem in installing the latest wien2k in UBUNTU 11.10 64 bit OS. My computer specification is dell inspiron laptop having intel centrino duo processor, 3 GB RAM and clock speed 2GHz. I have successfully installed the composer xe 2011 and edit my bash as follows as per instructions by the intel software forum: $ source /opt/intel/bin/compilervars.sh intel64 *$ export MKL_TARGET_ARCH MKL_LP64_ILP64 MKL_VERBOSE MKL_MOD* **// * Since intel changes the name of the mkl-libraries from version to version, so I have found the linking options for the most recent ifort version from http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/ as Compiler options: -i8 -I$(MKLROOT)/include/intel64/ilp64 -I$(MKLROOT)/include The compiler options have changed and I got the following message. changing Makefile in SRC_lib/blas_lapw changing Makefile in SRC_lib/lapack_lapw No Makefile.orig in SRC_structeditor/SRC_lib, leaving directory. changing Makefile in SRC_structeditor/SRC_ncmsymmetry changing Makefile in SRC_structeditor/SRC_readwrite changing Makefile in SRC_structeditor/SRC_struct2mol changing Makefile in SRC_structeditor/SRC_structgen changing Makefile in SRC_2Doptimize changing Makefile in SRC_afminput changing Makefile in SRC_aim changing Makefile in SRC_arrows changing Makefile in SRC_balsac-utils changing Makefile in SRC_broadening changing Makefile in SRC_cif2struct changing Makefile in SRC_clmaddsub changing Makefile in SRC_clmcopy changing Makefile in SRC_dipan changing Makefile in SRC_dstart changing Makefile in SRC_elast changing Makefile in SRC_eosfit changing Makefile in SRC_eosfit6 changing Makefile in SRC_filtvec changing Makefile in SRC_fsgen changing Makefile in SRC_initxspec changing Makefile in SRC_irrep changing Makefile in SRC_joint changing Makefile in SRC_kgen changing Makefile in SRC_kram changing Makefile in SRC_lapw0 changing Makefile in SRC_lapw1 changing Makefile in SRC_lapw2 changing Makefile in SRC_lapw3 changing Makefile in SRC_lapw5 changing Makefile in SRC_lapw7 changing Makefile in SRC_lapwdm changing Makefile in SRC_lapwso changing Makefile in SRC_lcore No Makefile.orig in SRC_lib, leaving directory. changing Makefile in SRC_lorentz changing Makefile in SRC_lstart changing Makefile in SRC_mini changing Makefile in SRC_mixer changing Makefile in SRC_nn changing Makefile in SRC_optic changing Makefile in SRC_optimize changing Makefile in SRC_orb changing Makefile in SRC_pairhess changing Makefile in SRC_phonon changing Makefile in SRC_qtl changing Makefile in SRC_reformat changing Makefile in SRC_sgroup changing Makefile in SRC_spacegroup changing Makefile in SRC_spaghetti No Makefile.orig in SRC_structeditor, leaving directory. changing Makefile in SRC_sumpara changing Makefile in SRC_supercell changing Makefile in SRC_symmetry changing Makefile in SRC_symmetso changing Makefile in SRC_telnes3 No Makefile.orig in SRC_templates, leaving directory. changing Makefile in SRC_tetra changing Makefile in SRC_trig changing Makefile in SRC_txspec No Makefile.orig in SRC_usersguide_html, leaving directory. changing Makefile in SRC_vecpratt No Makefile.orig in
[Wien] error in WIEN2k 11 installation
My system is different, but I'm able to reproduce a bus error with your R_LIBS settings and the previous settings I provided. I can resolve the error on my system by using the LP64 (32-bit integer) interface layer instead of ILP64 (64-bit integer). Adjust your R_LIBS settings for LP64 or my attached OPTIONS file settings will likely also work for your system. A method to use the OPTIONS file is: 1. Backup your file: mv $WIENROOT/OPTIONS $WIENROOT/OPTIONSold 2. Copy the attached OPTIONS file to $WIENROOT 3. Run ./siteconfig 4. Load the OPTIONS file, select compiler options (O) and save (S) 5. From the main menu, recompile (R, then A for all) 6. Run the TiC example and confirm that the bus error is gone On 4/28/2012 8:29 AM, Jameson Maibam wrote: Dear * * WIEN2k developers and users I have a problem in installing the latest wien2k in UBUNTU 11.10 64 bit OS. My computer specification is dell inspiron laptop having intel centrino duo processor, 3 GB RAM and clock speed 2GHz. I have successfully installed the composer xe 2011 and edit my bash as follows as per instructions by the intel software forum: $ source /opt/intel/bin/compilervars.sh intel64 *$ export MKL_TARGET_ARCH MKL_LP64_ILP64 MKL_VERBOSE MKL_MOD* **// * I kept the compiler option default and change the real library option as -L$(MKLROOT)/lib/intel64 $(MKLROOT)/lib/intel64/libmkl_blas95_ilp64.a $(MKLROOT)/lib/intel64/libmkl_lapack95_ilp64.a -lmkl_intel_ilp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread -lm When I tried to run TiC I got the following error message on james-pc with PID 2770 using WIEN2k_11.1 (Release 14/6/2011) in /home/james/WIEN2k start (Fri Apr 27 22:09:03 IST 2012) with lapw0 (40/99 to go) cycle 1 (Fri Apr 27 22:09:03 IST 2012) (40/99 to go) lapw0 (22:09:03) 3.816u 0.080s 0:04.42 88.0% 0+0k 18776+424io 49pf+0w lapw1 (22:09:07) Bus error 0.360u 0.016s 0:00.49 75.5% 0+0k 4592+256io 16pf+0w error: command /home/james/WIEN2k/lapw1 lapw1.def failed stop error What might be the cause of this error. Please help Jameson Maibam Assam University, Silchar * ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120428/b65cbffa/attachment.htm -- next part -- current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -DINTEL_VML -traceback -O1 -xHost current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -DINTEL_VML -traceback -O1 -xHost current:LDFLAGS:$(FOPT) -I$(MKLROOT)/include/intel64/lp64 -I$(MKLROOT)/include current:DPARALLEL:'-DParallel' current:R_LIBS:$(MKLROOT)/lib/intel64/libmkl_blas95_lp64.a $(MKLROOT)/lib/intel64/libmkl_lapack95_lp64.a -Wl,--start-group $(MKLROOT)/lib/intel64/libmkl_intel_lp64.a $(MKLROOT)/lib/intel64/libmkl_intel_thread.a $(MKLROOT)/lib/intel64/libmkl_core.a -Wl,--end-group -openmp -lpthread -lm current:RP_LIBS:-lmkl_scalapack_lp64 -lmkl_solver_lp64 -lmkl_blacs_lp64 -L/opt/local/fftw/lib/ -lfftw_mpi -lfftw $(R_LIBS) current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
[Wien] Commandline: x nn
As the error indicates, the executable file nn is missing. Recompile all in siteconfig (selection R, then A) should fix the problem except if compile time errors are reported at the end. You can also check the compile.msg file in the directory /home/mohamed/wien2k/SRC_nn in a text editor for details as there may be a problem with your compiler options in siteconfig (under selection O). On 4/29/2012 5:09 AM, Mohamed ouaissa wrote: Dear Users, This is the first time i m emailing you as i m a new user of wien2k, when i have started with TiC it giving me this error, i dont know from where came this error , if it has something to do with the installation or i missed something, but i have wrote everything in the userguide about TiC. Commandline: *x nn * Program input is: *2 * /home/mohamed/wien2k/nn: Command not found. 0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w error: command /home/mohamed/wien2k/nn nn.def failed thanks in advance for your response. Mohamed ___ 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/20120429/77e42ef9/attachment.htm
[Wien] Error with DOS POTS
After extracting and expanding Wien2k, are the scripts in cd $WIENROOT If $WIENROOT is not set to the location of Wien2k 12.1, then the path in your .bashrc may need to be changed to its location. On 9/4/2012 8:33 AM, Yunguo Li wrote: Dear Gavin, I have downloaded wien2k_12.1. After compilation, I found the *para (like lapw2para) scripts can not be found. They can not generated. Do you know the reason for my problem? Thanks. LI On Aug 31, 2012, at 6:48 PM, Gavin Abo wrote: According to the update list (http://www.wien2k.at/reg_user/updates/), there are weight-errors for spin-polarization in SRC_qtl of Wien2k 11.1. This was fixed in 12.1. Maybe this is the cause of the error. On 8/31/2012 7:24 AM, Yunguo Li wrote: Dear Wien2k users and experts, I am using wien2k_11.1, to calculate DOS and XAS, Now I have finished spin polarized scf calculation. My system is GaN with 32 atoms in a supercell. I have a problem when plotting DOS. I can calculate partial charges by command: x lapw2 -qtl -c -up, and edit the case.int. Header from GaNCu.qtlup: ATOM COLUMN ATOM Ga1: 1 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f ATOM Ga2: 2 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f ... ... ATOM Ga31: 31 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f ATOM N: 32 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f Title -0.50 0.002 1.500 0.003 # EMIN, DE, EMAX, Gauss-broadening(;de) 1N 0.000# NUMBER OF DOS-CASES specified below, G/L/B broadening (Ry) 01 total# atom, case=column in qtl-header, label para Then I invoke the command x tetra -up in w2web, error comes: forrtl: severe (64): input conversion error, unit 4, file /home/x_yunli/WIEN2k/GaNCu/GaNCu.qtlup Image PCRoutineLineSource libintlc.so.5 2B7C033F2B1D Unknown Unknown Unknown libintlc.so.5 2B7C033F1625 Unknown Unknown Unknown libifcoremt.so.5 2B7C02CE9BEC Unknown Unknown Unknown libifcoremt.so.5 2B7C02C57B2F Unknown Unknown Unknown libifcoremt.so.5 2B7C02C57291 Unknown Unknown Unknown libifcoremt.so.5 2B7C02C94C81 Unknown Unknown Unknown libifcoremt.so.5 2B7C02C91E01 Unknown Unknown Unknown tetra 00405360 MAIN__225 tetra.f tetra 00401AAC Unknown Unknown Unknown libc.so.6 003AA8A1D994 Unknown Unknown Unknown tetra 004019B9 Unknown Unknown Unknown 0.009u 0.009s 0:00.86 0.0% 0+0k 0+0io 0pf+0w error: command /home/x_yunli/wien2k/tetra uptetra.def failed Then I tried invoking command x tetra -up -c from terminal, and the same error appears too. I am a new user of wien2k, and I can not find the reason. Could anyone find the reason through the error information? best regards, L ___ 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/20120904/261099c8/attachment.htm
[Wien] Error with DOS POTS
Do the lapw2para and lapw2para_lapw files exist in $WIENROOT? On 9/4/2012 9:05 AM, Yunguo Li wrote: Yes, the $WIENROOT is properly set in .bashrc. On Sep 4, 2012, at 4:59 PM, Gavin Abo wrote: After extracting and expanding Wien2k, are the scripts in cd $WIENROOT If $WIENROOT is not set to the location of Wien2k 12.1, then the path in your .bashrc may need to be changed to its location. On 9/4/2012 8:33 AM, Yunguo Li wrote: Dear Gavin, I have downloaded wien2k_12.1. After compilation, I found the *para (like lapw2para) scripts can not be found. They can not generated. Do you know the reason for my problem? Thanks. LI On Aug 31, 2012, at 6:48 PM, Gavin Abo wrote: According to the update list (http://www.wien2k.at/reg_user/updates/), there are weight-errors for spin-polarization in SRC_qtl of Wien2k 11.1. This was fixed in 12.1. Maybe this is the cause of the error. On 8/31/2012 7:24 AM, Yunguo Li wrote: Dear Wien2k users and experts, I am using wien2k_11.1, to calculate DOS and XAS, Now I have finished spin polarized scf calculation. My system is GaN with 32 atoms in a supercell. I have a problem when plotting DOS. I can calculate partial charges by command: x lapw2 -qtl -c -up, and edit the case.int. Header from GaNCu.qtlup: ATOM COLUMN ATOM Ga1: 1 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f ATOM Ga2: 2 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f ... ... ATOM Ga31: 31 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f ATOM N: 32 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f Title -0.50 0.002 1.500 0.003 # EMIN, DE, EMAX, Gauss-broadening(;de) 1N 0.000# NUMBER OF DOS-CASES specified below, G/L/B broadening (Ry) 01 total# atom, case=column in qtl-header, label para Then I invoke the command x tetra -up in w2web, error comes: forrtl: severe (64): input conversion error, unit 4, file /home/x_yunli/WIEN2k/GaNCu/GaNCu.qtlup Image PCRoutineLineSource libintlc.so.5 2B7C033F2B1D Unknown Unknown Unknown libintlc.so.5 2B7C033F1625 Unknown Unknown Unknown libifcoremt.so.5 2B7C02CE9BEC Unknown Unknown Unknown libifcoremt.so.5 2B7C02C57B2F Unknown Unknown Unknown libifcoremt.so.5 2B7C02C57291 Unknown Unknown Unknown libifcoremt.so.5 2B7C02C94C81 Unknown Unknown Unknown libifcoremt.so.5 2B7C02C91E01 Unknown Unknown Unknown tetra 00405360 MAIN__225 tetra.f tetra 00401AAC Unknown Unknown Unknown libc.so.6 003AA8A1D994 Unknown Unknown Unknown tetra 004019B9 Unknown Unknown Unknown 0.009u 0.009s 0:00.86 0.0%0+0k 0+0io 0pf+0w error: command /home/x_yunli/wien2k/tetra uptetra.def failed Then I tried invoking command x tetra -up -c from terminal, and the same error appears too. I am a new user of wien2k, and I can not find the reason. Could anyone find the reason through the error information? best regards, L ___ 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 mailto: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 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120904/f59c8cc8/attachment-0001.htm
[Wien] Error with DOS POTS
I'm not very familiar with batch systems. However, it seems like run_lapw works, because it is on the current node with wien2k. The sbatch probably tries to execute run_lapw on another node where wien2k does not exist. There are some differences in lapw2para_lapw between wien2k 11.1 and 12.1. One of the differences is that 12.1 uses /tmp whereas 11.1 uses the current directory. This might lead to problems (with run_lapw -p) if /tmp does not exist or if it does not have read/write permissions (on each node). However, without a descriptive error message, one can only guess at what might be wrong. The difference in color between lapw2para and lapw2para_lapw is normal, since your terminal is distinguishing between the link and script file, respectively. On 9/4/2012 11:28 AM, Yunguo Li wrote: I compiled the wien2k_12.1 in the previous wien2k.11.1 directory. So the lapw2para and lapw2para_lapw still exist. But it's different from the others because I can see from the colors of the names in terminal. And it doesn't work. I have tried run_lapw in example TiC directory, and it works, while I submitted with sbatch it got error. On Sep 4, 2012, at 6:40 PM, Gavin Abo wrote: Do the lapw2para and lapw2para_lapw files exist in $WIENROOT? On 9/4/2012 9:05 AM, Yunguo Li wrote: Yes, the $WIENROOT is properly set in .bashrc. On Sep 4, 2012, at 4:59 PM, Gavin Abo wrote: After extracting and expanding Wien2k, are the scripts in cd $WIENROOT If $WIENROOT is not set to the location of Wien2k 12.1, then the path in your .bashrc may need to be changed to its location. On 9/4/2012 8:33 AM, Yunguo Li wrote: Dear Gavin, I have downloaded wien2k_12.1. After compilation, I found the *para (like lapw2para) scripts can not be found. They can not generated. Do you know the reason for my problem? Thanks. LI On Aug 31, 2012, at 6:48 PM, Gavin Abo wrote: According to the update list (http://www.wien2k.at/reg_user/updates/), there are weight-errors for spin-polarization in SRC_qtl of Wien2k 11.1. This was fixed in 12.1. Maybe this is the cause of the error. On 8/31/2012 7:24 AM, Yunguo Li wrote: Dear Wien2k users and experts, I am using wien2k_11.1, to calculate DOS and XAS, Now I have finished spin polarized scf calculation. My system is GaN with 32 atoms in a supercell. I have a problem when plotting DOS. I can calculate partial charges by command: x lapw2 -qtl -c -up, and edit the case.int. Header from GaNCu.qtlup: ATOM COLUMN ATOM Ga1: 1 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f ATOM Ga2: 2 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f ... ... ATOM Ga31: 31 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f ATOM N: 32 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f Title -0.50 0.002 1.500 0.003 # EMIN, DE, EMAX, Gauss-broadening(;de) 1N 0.000 # NUMBER OF DOS-CASES specified below, G/L/B broadening (Ry) 01 total # atom, case=column in qtl-header, label para Then I invoke the command x tetra -up in w2web, error comes: forrtl: severe (64): input conversion error, unit 4, file /home/x_yunli/WIEN2k/GaNCu/GaNCu.qtlup Image PCRoutineLine Source libintlc.so.5 2B7C033F2B1D Unknown Unknown Unknown libintlc.so.5 2B7C033F1625 Unknown Unknown Unknown libifcoremt.so.5 2B7C02CE9BEC Unknown Unknown Unknown libifcoremt.so.5 2B7C02C57B2F Unknown Unknown Unknown libifcoremt.so.5 2B7C02C57291 Unknown Unknown Unknown libifcoremt.so.5 2B7C02C94C81 Unknown Unknown Unknown libifcoremt.so.5 2B7C02C91E01 Unknown Unknown Unknown tetra 00405360 MAIN__225 tetra.f tetra 00401AAC Unknown Unknown Unknown libc.so.6 003AA8A1D994 Unknown Unknown Unknown tetra 004019B9 Unknown Unknown Unknown 0.009u 0.009s 0:00.86 0.0% 0+0k 0+0io 0pf+0w error: command /home/x_yunli/wien2k/tetra uptetra.def failed Then I tried invoking command x tetra -up -c from terminal, and the same error appears too. I am a new user of wien2k, and I can not find the reason. Could anyone find the reason through the error information? best regards, L ___ 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 mailto: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] Some questions about wavefunctions
Regarding Q4, I have an answer for you, but it may not be entirely correct. Based on previous discussions on the mailing list: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-September/011469.html http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-March/012671.html http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-October/011593.html It is my understanding that when ALM is set in case.in2, Alm and Blm are given in case.almblm. Also, RRAD1 and RADE1 are given in case.radwf. The file formats of case.almblm and case.radwf can be better understood by looking at the write statements in $WIENROOT/SRC_lapw2/l2main.F such as: write(24,4893)l,m,index,alm(INDEX,NUM),blm(INDEX,NUM),(clm(INDEX,NUM,jlo),jlo=1,3) write(23,4645)jatom,jri(jatom),r0(jatom),dx(jatom),rmt(jatom) if (l.le.lomax) then write(23,4646) (RRAD1(jrj,l),RRAD2(jrj,l),RADE1(jrj,l),RADE2(jrj,l), a1lo(jrj,1,l),b1lo(jrj,1,l),a1lo(jrj,2,l),b1lo(jrj,2,l), a1lo(jrj,3,l),b1lo(jrj,3,l),jrj=1,jri(jatom)) else write(23,4647) (RRAD1(jrj,l),RRAD2(jrj,l),RADE1(jrj,l),RADE2(jrj,l), jrj=1,jri(jatom)) endif RRAD1 seems to imply R*RAD1 or RRAD1 = r*ul(r,E) with E set in case.in1. Correspondingly, it is believed that RADE1 = ul_dot(r,E). I guess r=jri=r0*exp((i-1)*dx). On 9/5/2012 5:54 PM, Kyohn Ahn wrote: Dear WIEN2k users, Can I ask you some questions about wavefunctions? I hope to calculate some properties using the informations of wavefunctions. If I could understand the format of wavefunctions, I will be able to make a simple program to calculate some properties I want. There were good messages about this issue, http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-July/013407.html http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-October/012079.html http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-February/012197.html http://zeus.theochem.tuwien.ac.at/pipermail/wien/2006-August/007606.html http://zeus.theochem.tuwien.ac.at/pipermail/wien/2005-August/005665.html and I read userguide, introduction(by S. Cottenier), and Singh's book. However I don't understanding some ideas still. So... could you help me? (1) In case of using WFPRI in case.in1 Here are the informations about the wavefunctions of TiC in case.output1. RECIPROCAL LATTICE VECTORS 1.ENERGY 2.ENERGY 3.ENERGY 4.ENERGY 5.ENERGY 6.ENERGY 7.ENERGY 8.ENERGY 9.ENERGY 0 0 0 0.397668 0.00 0.00 0.00 0.874538 0.00 0.00 0.00 0.00 REALPART -1 -1 -1 0.160571 -0.213744 0.063162 0.076688 -0.173605 0.164494 0.365820 0.065700 -0.251862 REALPART 1 -1 -1 0.160571 0.010807 0.216013 0.093693 -0.173605 0.207857 -0.281200 0.207174 -0.066659 REALPART -1 1 -1 0.160571 -0.073154 -0.153052 0.163648 -0.173605 0.014673 -0.085825 -0.397011 0.157074 REALPART -1 -1 1 0.160571 -0.151398 0.000200 -0.180654 -0.173605 -0.387024 0.001205 0.124138 -0.342276 REALPART 1 1 -1 0.160571 0.151398 -0.000200 0.180654 -0.173605 -0.387024 0.001205 0.124138 0.342276 REALPART 1 -1 1 0.160571 0.073154 0.153052 -0.163648 -0.173605 0.014673 -0.085825 -0.397011 -0.157074 REALPART -1 1 1 0.160571 -0.010807 -0.216013 -0.093693 -0.173605 0.207857 -0.281200 0.207174 0.066659 REALPART 1 1 1 0.160571 0.213744 -0.063162 -0.076688 -0.173605 0.164494 0.365820 0.065700 0.251862 REALPART 0 0 -2 0.121667 -0.042756 0.043178 0.176478 0.023874 0.00 0.00 0.00 -0.065440 REALPART ... RECIPROCAL LATTICE VECTORS 10.ENERGY 11.ENERGY 12.ENERGY 13.ENERGY 14.ENERGY 15.ENERGY 0 0 0 0.00 0.00 0.00 0.00 -0.302844 0.00 -1 -1 -1 0.094600 0.291365 0.00 0.00 -0.220060 -0.351710 1 -1 -1 -0.319063 0.225903 0.00 0.00 -0.220060 0.351710 ... Q1) The meaning of K-vectors (for example, 0 0 0 or -1 -1 -1 or -1 1 -1 ...) Do they mean the direction(or axis) of the plane waves? Q2) The meaning of REALPART What is the reason to write ENERGY1~9(marked REALPART) and ENERGY10~15 separately? Q3) The meaning of #.ENERGYs I think they are the corresponding (linear-combination) 'coefficients'. Then, what is the shape of the basis? (Is there any recommendable book or paper to find
[Wien] Not able to plot 2 adjacent (parallel) band gap plots in xmgrace.
The following should help you with your problem. I assume you have
generated two agr files with Wien2k, such as case.bands.agr and
case1.bands.agr.
Both these files have a graph set of g0 specified throughout the inside
of the files, so the data in both files are combined in the g0 data
set. So you need to change the graph set in one of the files to g1.
You can use the simple perl script below to help you do just that. In
the directory with case1.bands.agr and renamegset.pl, run in a terminal:
renamegset case1.bands.agr 1 caseg1.bands.agr
(notice the output file has a g in it so that is doesn't overwrite the
original file)
renamegset.pl
--
#!/usr/bin/perl
#
# Renames Grace graph set numbers
#
# usage: renamegset file.agr graphnumber
#
# graphnumber is an integer 1,2,...
#
# output to stdout
#
# To redirect stdout to a file:
# renamegset file.agr graphnumber outfile.agr
#Opens file.agr
open FILE, $ARGV[0];
#Searches file.agr
while (FILE) {
#Regular expression
#For example, replaces g0 with g1
#In general, replaces 0 with the given graphnumber
s/([gG])([0-9]+)/g$ARGV[1]/g;
#Prints new file.agr to the screen
print $_;
}
#Closes file.agr
close FILE;
--
After creating caseg1.bands.agr with the g1 data set, the file should
be in the same directory as case.bands.agr and the batch file
case.bfile. Then, the two graphs can be plotted together vertically
(above/below each other) by using in the terminal:
xmgrace -batch case.bfile
You can also modify the case.bfile if you want the graphs horizontally
(side by side) instead. The same procedure can be extended to plot more
than two graphs as well.
case.bfile
--
# Usage: xmgrace -batch case.bfile
# Must run in directory with case.bands.agr and caseg1.bands.agr
# Tested with Grace-5.1.22
# Creates a panel of graphs (Example here for 2 rows and 1 column)
arrange(2,1,0.01,0.5,0.5)
# Selects panel graph 0
FOCUS G0
# Reads agr file for graph 0
READ case.bands.agr
# Sets the size and placement of graph 0
VIEW 0.2,0.8,0.8,1.2
# Selects panel graph 1
FOCUS G1
# Reads agr file for graph 1
READ caseg1.bands.agr
# Sets the size and placement of graph 1
VIEW 0.2,0.1,0.8,0.5
--
On 9/6/2012 10:11 AM, Masood Yousaf wrote:
Respected Wien2k Users
This is my second email although the problem looks simple. I tried to
make 2 band gap plots adjacent (parallel) to each other in xmgrace but
when I try to insert the second band gap plot in xmgrace in seperate
graph(adjacent to 1st plot), it does not appear. I tried several time
with different approaches but was not able to produce two band gap
plots adjacent to each other . Kindly guide how can I over come this
problem.
Best wishes
Masood
___
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http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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[Wien] LAPW0 error in meta-GGA and mBJ calculations
As previously discussed on the mailing list (http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-August/017529.html), there is an array handling problem in the fftpack routine. You should be able to remove the error by using the fftw3 (or older fftw2) library instead. On 9/9/2012 2:04 PM, Xiahan Sang wrote: Hi, everyone, I am running Wien version 12.1 with operating system Linux, fortran compiler ifort 11.1 and mkl11.1. I am trying to use different functionals (LDA, GGA, meta-GGA, hybrid functionals) to calculate electron density for pure Cu. The calculation is successful for any GGA functional. But there is an LAPW0 stop error if I ran meta-GGA and mBJ, following the steps from the UG. For example, for mBJ calculation, the steps are: 1. Prepare the input files for an usual PBE (or LDA) calculation: init -b -numk 1 -vxc 13 -rkmax 10 2. Replace NR2V by R2V in case.in0 and then Create case.inm_vresp (cp $WIENROOT/SRC templates/case.inm vresp case.inm_vresp). 3. Run the PBE (or LDA) calculation (does not need to be well converged): run_lapw -cc 0.0001 4. save lapw of the calculation save_lapw case_Cu 5. Edit case.in0 and choose indxc=28 (MBJ) 6. cp case.in0 case.in0_grr and choose indxc=50 in case.in0_grr 7. Choose PRATT in case.inm and try a mixing factor of 0.2 8. Run the MBJ calculation with run_lapw: run_lapw -cc 0.0001 The first call lapw0 --grr was successful. Then the program stopped at the second lapw0: forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLine Source lapw0 0040D71A cffti1_ 475 fftpack_helpers.f lapw0 0040D6AA cffti_457 fftpack_helpers.f lapw0 004040E2 c3fft_1_ 119 fftpack_helpers.f lapw0 0040DD29 fftpack_mp_c3fft_ 397 fft_modules.F lapw0 0047256E vresp_106 vresp.F lapw0 00487920 xcpot3_ 147 xcpot3.F lapw000440CF5 MAIN__ 1935 lapw0.F lapw0 004039AC Unknown Unknown Unknown libc.so.6 0034B641D994 Unknown Unknown Unknown lapw0 004038B9 Unknown Unknown Unknown I got exactly the same error message if I ran meta-GGA vxc=12 following the steps in the UG. I also tried different rkmax and numk numbers, or spin-polarized calculation and the problem still exists. I checked the subroutine CFFTI in line 457 in fftpack_helpers.f: ! SUBROUTINE CFFTI(N,WSAVE) ! ! SUBROUTINE CFFTI INITIALIZES THE ARRAY WSAVE WHICH IS USED IN ! BOTH CFFTF AND CFFTB. THE PRIME FACTORIZATION OF N TOGETHER WITH ! A TABULATION OF THE TRIGONOMETRIC FUNCTIONS ARE COMPUTED AND ! STORED IN WSAVE. I suspect it is a memory allocation problem but I have no idea how to solve this. Any insight would be greatly appreciated. Xiahan ___ 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/20120909/9f303c41/attachment.htm
[Wien] wien2venus.py
In a terminal, echo $PATH You must put the file in one of the listed directories (the directory given by echo $WIENROOT should be one of them). If the python script wien2venus.py is in one of the PATH directories, it allows the script to be executed with the filename (without having to also give the full path) for when your in a directory were the script file isn't. On 9/9/2012 9:51 PM, Jameson Maibam wrote: Dear wien2k users. I want to visualise the charge density with the help of VESTA. For that I have downloaded VESTA 3 and wien2venus.py. At the website of wien2venus.py http://www.nims.go.jp/cmsc/staff/arai/wien/venus.html it is mention that You must put wien2kvenus.py in a directory included in PATH. Can anyone tell me the meaning of this. Yours sincerely Jameson Maibam ___ 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/20120909/2f7fd96d/attachment.htm
[Wien] Small agr bug in spag.f
Dear Prof. Blaha, This is to report a small bug in Wien2k 12.1. An error like the following might occur: xmgrace TiC.bands.agr Nonterminating string: TITLE TiC atom 1 #k ene character syntax error: TITLE TiC atom 1 #k ene character The xmlabel is set for the case shown in the code below. For other cases, xmlabel is uninitialized and garbage out is written in the agr file. SRC_spaghetti/spag.f if(jatom.eq.0) goto 206 207 read(9,'(a80)',end=206) aline if(aline(2:5).eq.'JATO') then ... xmlabel1(:)=label1(:) !line 430 ... endif endif ... write(40,123) xmtitle, jatom_list(1), xmlabel1 #line 588 Therefore, the following change is suggested in spag.f: xmlabel1 ='' !Add at line 406 char0=0.01d0 Best Regards, Gavin -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120912/89eee0fb/attachment.htm
[Wien] Small agr bug in spag.f
The issue is not with grace. The problem only happens in a certain case. To reproduce, try the following. 1. In w2web, converge the scf cycle for the TiC example - Create TiC.struct with StructGen using the lattice and atomic position parameters in the UG - Click through the initialize calc. steps using default values, except use no spin-polarization and 1000 k-points - Run the scf cycle with charge convergence of 0.0001 2. After it converges in the 12 cycle, click Bandstructure under Tasks - Click create TiC.klist_band with fcc - Click x lapw1 -band - Click edit TiC.insp, copy/paste the fermi value on the screen into the file and change jatom value to 1 (there is no error if jatom is 0) - Click x spaghetti - In a terminal, run: xmgrace TiC.bands.agr - At least on my system, the error appears in the terminal because spag.f wrote ^@ characters in the agr file (without the fix) since xmlabel(:) is undefined. Note: Make sure that you don't do x lapw2 -band -qtl for a band character plot, you will not get an error because xmlabel1(:)=label1(:) is reached inside of the if statement. On 9/13/2012 11:37 AM, Zhu, Jianxin wrote: Hi Gavin, I couldn't reproduce the error you have. Is this the issue with your grace? Also I don't see any change with this part of generating the agr file when version 12.1 is compared with version 11.1. Cheers, Jianxin From: Gavin Abo gsabo at crimson.ua.edu mailto:gsabo at crimson.ua.edu Reply-To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at mailto:wien at zeus.theochem.tuwien.ac.at Date: Wed, 12 Sep 2012 13:32:51 -0600 To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at mailto:wien at zeus.theochem.tuwien.ac.at Subject: [Wien] Small agr bug in spag.f Dear Prof. Blaha, This is to report a small bug in Wien2k 12.1. An error like the following might occur: xmgrace TiC.bands.agr Nonterminating string: TITLE TiC atom 1 #k ene character syntax error: TITLE TiC atom 1 #k ene character The xmlabel is set for the case shown in the code below. For other cases, xmlabel is uninitialized and garbage out is written in the agr file. SRC_spaghetti/spag.f if(jatom.eq.0) goto 206 207 read(9,'(a80)',end=206) aline if(aline(2:5).eq.'JATO') then ... xmlabel1(:)=label1(:) !line 430 ... endif endif ... write(40,123) xmtitle, jatom_list(1), xmlabel1 #line 588 Therefore, the following change is suggested in spag.f: xmlabel1 ='' !Add at line 406 char0=0.01d0 Best Regards, Gavin ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at mailto:Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien 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 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120913/ee29241d/attachment.htm
[Wien] Small agr bug in spag.f
You're right. The jatom definition (sec. 8.3.2 of 12.1 UG) indicates that only jatom 0 should be used unless x lapw2 -qtl -band is ran for jatom 0. Thanks for pointing out my user's mistake. Sorry, the code is fine (expect if you consider that the program produces an output that probably shouldn't exist). On 9/13/2012 1:57 PM, Zhu, Jianxin wrote: Once jatom is set to 1, it implies to do the heavy band plotting. Then I don't see the point that one can avoid running x lapw2 --qtl -band. This difference is mentioned in UG 3.11.4 and 3.11.5 (I am still looking at the UG 9-18-2008 version). JX From: Gavin Abo gsabo at crimson.ua.edu mailto:gsabo at crimson.ua.edu Reply-To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at mailto:wien at zeus.theochem.tuwien.ac.at Date: Thu, 13 Sep 2012 12:46:19 -0600 To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at mailto:wien at zeus.theochem.tuwien.ac.at Subject: Re: [Wien] Small agr bug in spag.f The issue is not with grace. The problem only happens in a certain case. To reproduce, try the following. 1. In w2web, converge the scf cycle for the TiC example - Create TiC.struct with StructGen using the lattice and atomic position parameters in the UG - Click through the initialize calc. steps using default values, except use no spin-polarization and 1000 k-points - Run the scf cycle with charge convergence of 0.0001 2. After it converges in the 12 cycle, click Bandstructure under Tasks - Click create TiC.klist_band with fcc - Click x lapw1 -band - Click edit TiC.insp, copy/paste the fermi value on the screen into the file and change jatom value to 1 (there is no error if jatom is 0) - Click x spaghetti - In a terminal, run: xmgrace TiC.bands.agr - At least on my system, the error appears in the terminal because spag.f wrote ^@ characters in the agr file (without the fix) since xmlabel(:) is undefined. Note: Make sure that you don't do x lapw2 -band -qtl for a band character plot, you will not get an error because xmlabel1(:)=label1(:) is reached inside of the if statement. On 9/13/2012 11:37 AM, Zhu, Jianxin wrote: Hi Gavin, I couldn't reproduce the error you have. Is this the issue with your grace? Also I don't see any change with this part of generating the agr file when version 12.1 is compared with version 11.1. Cheers, Jianxin From: Gavin Abo gsabo at crimson.ua.edu mailto:gsabo at crimson.ua.edu Reply-To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at mailto:wien at zeus.theochem.tuwien.ac.at Date: Wed, 12 Sep 2012 13:32:51 -0600 To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at mailto:wien at zeus.theochem.tuwien.ac.at Subject: [Wien] Small agr bug in spag.f Dear Prof. Blaha, This is to report a small bug in Wien2k 12.1. An error like the following might occur: xmgrace TiC.bands.agr Nonterminating string: TITLE TiC atom 1 #k ene character syntax error: TITLE TiC atom 1 #k ene character The xmlabel is set for the case shown in the code below. For other cases, xmlabel is uninitialized and garbage out is written in the agr file. SRC_spaghetti/spag.f if(jatom.eq.0) goto 206 207 read(9,'(a80)',end=206) aline if(aline(2:5).eq.'JATO') then ... xmlabel1(:)=label1(:) !line 430 ... endif endif ... write(40,123) xmtitle, jatom_list(1), xmlabel1 #line 588 Therefore, the following change is suggested in spag.f: xmlabel1 ='' !Add at line 406 char0=0.01d0 Best Regards, Gavin -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120913/2c8bce9c/attachment.htm
[Wien] an unknown error
Did you reinstall wien2k in /home/WIEN2K/w2k8/ or another directory? If another directory, you probably need to adjust the wien2k location for your environment (.bashrc). Does sgroup work in a terminal? If it does, but not in w2web, then you may need to kill and restart w2web. Where there any error messages after you compiled? Open the compile.msg log in a text editor and look for any error messages (/home/WIEN2K/w2k8/SRC_sgroup/compile.msg). On 9/18/2012 2:39 AM, Muhammad Sajjad wrote: Respected Group Members hello. I re-installed wien2k version 8 on a machine of type Dell Core I5 Desktop with operating system FEDORA17 (64 BIT) , fortran compiler l_fcompxe_2013.0.079. when i start OPT then i found error on clicking 'x sgroup' in initialization, and the error is /home/WIEN2K/w2k8/sgroup: Command not found. /home/WIEN2K/w2k8/sgroup: Command not found. diff: OPT.outputsgroup: No such file or directory diff: OPT.outputsgroup1: No such file or directory /home/WIEN2K/w2k8/sgroup: Command not found. 0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w error: command /home/WIEN2K/w2k8/sgroup -wi OPT.struct -wo OPT.struct_sgroup -set-TOL=0.1 failed I am unable to find the reason and solution to this problem. Please guide me in this regard. Thank you.. ___ 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/20120918/aef19dad/attachment.htm
[Wien] error in lapw1
There might be several possible causes. Try searching the mailing list archive by entering keywords in the search boxes at: http://www.wien2k.at/reg_user/mailing_list/ or you need to provide more information. For example, one possible cause is described at: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-February/016428.html On 9/18/2012 7:56 AM, AJAY SINGH VERMA wrote: dear users, please help me to solve the error in the lapw1 file, it reads as Error in LAPW1 'SELECT' - no energy limits found for L= 1 'SELECT' - E-bottom -200.0 E-top -200.0 hw can i solve it thanks in advance Ajay ___ 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/20120918/0028c697/attachment.htm
[Wien] Problem_elastic constants calculations
Regarding 2, in a terminal:
ls $ELASTT_PATH
In the listing, you should see the executable and fortran file,
respectively:
...
T_setupc1112
T_setupc1112.f
...
It is likely that T_setupc1112 is missing. If so, you need to recompiled
with the script buildTIRelast_lapw (and adjust settings if needed)
until it is successfully created.
On 9/18/2012 1:05 AM, Debojyoti Mukherjee wrote:
Dear Wien users and Dr. Jamal,
I was trying to calculate the elastic constants of tetragonal alpha-
Pt2Si using the code developed by Dr. M. Jamal. Unfortunately, in two
different computers I got two different problems regarding this.
1. One computer says:
Too many ('s. when I gave the command T_calljob_lapw.
2. Computer 2 says:
T_setupc1112: Command not found.
chmod: cannot access 'TETRA.job': No such file or directory.etc
when T_set_elast_lapw command was given.
Did I make any mistake in compilation of the code. Any help would be
very much appreciated.
D. Mukherjee
--
Scientific Officer - D,
Applied Physics Division,
Bhabha Atomic Research Center,
Mumbai - 400085,
India.
___
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[Wien] Problem_elastic constants calculations
Regarding 1, open in a text editor T_calljob_lapw. For example, in a
terminal:
vi $ELASTT_PATH/T_calljob_lapw.
Find the the code:
foreach j ( \
c11+c12 \
c33 \
czz \
c11-c12 \
c44 \
c66 \
*Delete the empty line here, save the file, and try running
T_calljob_lapw again.*
)
On 9/18/2012 12:24 PM, Gavin Abo wrote:
Regarding 2, in a terminal:
ls $ELASTT_PATH
In the listing, you should see the executable and fortran file,
respectively:
...
T_setupc1112
T_setupc1112.f
...
It is likely that T_setupc1112 is missing. If so, you need to
recompiled with the script buildTIRelast_lapw (and adjust settings
if needed) until it is successfully created.
On 9/18/2012 1:05 AM, Debojyoti Mukherjee wrote:
Dear Wien users and Dr. Jamal,
I was trying to calculate the elastic constants of tetragonal alpha-
Pt2Si using the code developed by Dr. M. Jamal. Unfortunately, in two
different computers I got two different problems regarding this.
1. One computer says:
Too many ('s. when I gave the command T_calljob_lapw.
2. Computer 2 says:
T_setupc1112: Command not found.
chmod: cannot access 'TETRA.job': No such file or directory.etc
when T_set_elast_lapw command was given.
Did I make any mistake in compilation of the code. Any help would be
very much appreciated.
D. Mukherjee
--
Scientific Officer - D,
Applied Physics Division,
Bhabha Atomic Research Center,
Mumbai - 400085,
India.
___
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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[Wien] f orbitals
In Wien2k 12.1, $WIENROOT/SRC_qtl/ltext.f contains the following line: txt(3,2)=' f,x3-3xy2,y3-3yx2,z(x2-y2),xyz,xz2,yz2,z3, real basis ' Is this the general set for f-orbitals, it looks like it? ltext.f seems to be unused code. Instead, $WIENROOT/SRC_qtl/qtltext.f is used, which contains: txt(3,2)='f,A2,x(T1),y(T1),z(T1),ksi(T2),eta(T2),zeta(T2), real basis ' ... txf(1)=' A2=xyz x(T1)=x(x2-3r2/5) y(T1)=y(y2-3r2/5) z(T1)=z(z2-3r2/5) ' txf(2)=' ksi(T2)=x(y2-z2) eta(T2)=y(z2-y2) zeta(T2)=z(x2-y2)' This should be used for l=3 and qsplit=2. In $WIENROOT/SRC_qtl/QTL-tehnical-report.pdf, it mentions octahedral potential. Would it be proper terminology to call this the octahedral set for f-orbitals that the program outputs? Does this mean that the Wien2k code currently does not output the cubic set? The following site has equations (cubic general set) for the 5f orbitals that might be of interest: http://winter.group.shef.ac.uk/orbitron/AOs/5f/equations.html Sorry for giving more questions than answers. The topic is currently beyond by current understanding, but hopefully it will provide some insight. On 9/18/2012 11:44 AM, Viktor Zano wrote: Hi As I said, I used the program QTL (and not lapw2 -qtl) The automatic ISPLIT was -2. Sorry, I read the manual and I couldn't find it. I spent few weeks and still don't have a clue! So again I ask your help 2012/9/17 Peter Blaha pblaha at theochem.tuwien.ac.at mailto:pblaha at theochem.tuwien.ac.at Don't play with ISPLIT. Leave it as set during initialization. You should use the program QTL (and not lapw2 -qtl) and its input file case.inq Read the UG. Am 16.09.2012 13:34, schrieb Viktor Zano: Dear Wien2k users I'm trying to find the DOS of the 5f orbitals for cubic set (whole 7 of them: 5fy^3, 5fz^3, 5fx^3, 5fx(z^2-y^2), 5fy(z^2-x^2), 5fz(x^2-y^2), 5fxyz). Attached the struc file (UAl3_new4.struc). The QTL calculates special partial charge, and through it a proper input file (*.int). I couldn't find how to do it using qtl. Both Wien2k manual and other users didn't help. I used different QSPLIT, which didn't help. qsplit=-2 ATOM U: 1 tot,s,p,d,d-eg,d-t2g,f,A2,T1,T2, ATOM Al: 2 tot,s,p,pxy,pz, qsplit=-1 ATOM U: 1 tot,s,p,p1/2(-1/2),p1/2(1/2),p3/2(-3/2),,,p3/2(3/2), d,d3/2(-3/2),,,d3/2(3/2),(d5/2)(-5/2),d5/2(5/2),f,f5/2(-5/2),f5/2(5/2),f7/2(-7/2),,,f7/2(7/2), ATOM Al: 2 tot,s,p,p1/2(-1/2),p1/2(1/2),p3/2(-3/2),,,p3/2(3/2), qsplit=0 ATOM U: 1 tot,s,p,p1/2,p3/2,d,d3/2,d5/2,f,f5/2,f7/2, ATOM Al: 2 tot,s,p,p1/2,p3/2 qsplit=1 ATOM U: 1 tot,s,p,(1;-1),(1;0),(1;1),d,(2;-2),(2;-1),(2;0),(2;1),(2;2),f,(3;-3),(3;-2),(3;-1),(3;0),(3;1),(3;2),(3;3), ATOM Al: 2 tot,s,p,(1;-1),(1;0),(1;1), qsplit=2 ATOM U: 1 tot,s,p,px,py,pz,d,dz2,d(x2-y2),dxy,dxz,dyz,f,A2,x(T1),y(T1),z(T1),ksi(T2),eta(T2),zeta(T2), ATOM Al: 2 tot,s,p,px,py,pz, qsplit=3 ATOM U: 1 tot,s,p,pxy,pz,d,dz2,d(x2-y2),d(yz+xz),dxy,f,A2,[x(T1)+y(T1)],z(T1),[ksi(T2)+eta(T2)],zeta(T2), ATOM Al: 2 tot,s,p,pxy,pz, qsplit=4 ATOM U: 1 tot,s,p,pxy,pz,d,dz2,d[(x2-y2)+xy],d[yz+xz],f,A2+zeta(T2),x(T1)+ksi(T2),y(T1)+eta(T2),z(T1), ATOM Al: 2 tot,s,p,pxy,pz, qsplit=5 ATOM U: 1 tot,s,p,d,d-eg,d-t2g,f,A2,T1,T2, ATOM Al: 2 tot,s,p, qsplit=88 ATOM U: 1 tot,s,p,d,f,xdos(i,i),i=1,lxdos2) ATOM Al: 2 tot,s,p,d,f,xdos(i,i),i=1,lxdos2) qsplit=99 ATOM U: 1 tot,s,p,d,f,xdos(i,j),j=1,i),i=1,lxdos2) ATOM Al: 2 tot,s,p,d,f,xdos(i,j),j=1,i),i=1,lxdos2) Please help, Victor -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at mailto:pblaha at theochem.tuwien.ac.at - -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120918/d91cfdb4/attachment.htm
[Wien] 'symmetry' in 12.1
In the directory with the struct file, run in a terminal: x patchsymm You can rename case.struct_new to case.struct and use it. Compare the old and new case.struct. You should see that it corrects for example: ATOM 3: X=0.1666 Y=0. Z=0.4999 to ATOM 3: X=0.1666 Y=0. Z=0.5000 On 9/20/2012 2:33 PM, Parker, David S. wrote: I see this same error frequently and simply run init for these cases using the 10 version, this can then be run on scf with the 12 version. It tends to show up in supercell type calculations. All the best, David Parker On 9/20/12 4:16 PM, Stefaan Cottenier Stefaan.Cottenier at UGent.be wrote: Dear wien2k community, I run into problems with the symmetry program in version 12.1. Hereafter, you'll find a case.struct (a 3x1x1 ZnO supercell with one Mg impurity at a Zn site) which was produced by 'x supercell' and treated by 'x sgroup'. In version 12.1, this structure file produces error messages in case.outputs: -- ERROR -- ERROR: (multiplicity of atom 9 )*(number of pointgroup-operations) ERROR: is NOT = (number of spacegroup-operations) ERROR: MULT: 1 ISYM: 1 NSYM 2 ERROR: Check your struct file withx sgroup -- ERROR -- There is no suspicious message in the compile.msg for symmetry, and no other warnings or errors are produced. The same case.struct runs fine in 10.1, and produces a 'negative position in rstruc -- please report' message in version 11.1. Does someone get similar problems with this case.struct and wien2k 12.1? Or is it due to a local installation problem? The file hereafter is the smallest one I could find that gives this problem. Put it in an empty directory, run 'x symmetry' and inspect case.outputs -- that should produce the error (if at all). Thanks for testing, Stefaan blebleble CXZ LATTICE,NONEQUIV.ATOMS: 12 8 Cm MODE OF CALC=RELA unit=bohr 31.911957 33.394298 6.141459 90.00 90.00162.864562 ATOM 1: X=0. Y=0. Z=0. MULT= 1 ISPLIT=15 Mg1NPT= 781 R0=0.5000 RMT= 1.76 Z: 12.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 2: X=0. Y=0.5000 Z=0.5000 MULT= 1 ISPLIT=15 Zn1NPT= 781 R0=0.5000 RMT= 1.87 Z: 30.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 3: X=0.1666 Y=0. Z=0.4999 MULT= 1 ISPLIT=15 Zn2NPT= 781 R0=0.5000 RMT= 1.87 Z: 30.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 4: X=0.7222 Y=0.5000 Z=0. MULT= 1 ISPLIT=15 Zn3NPT= 781 R0=0.5000 RMT= 1.87 Z: 30.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 5: X=0. Y=0. Z=0. MULT= 1 ISPLIT=15 Zn4NPT= 781 R0=0.5000 RMT= 1.87 Z: 30.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 6: X=0.8889 Y=0.5000 Z=0.5001 MULT= 1 ISPLIT=15 Zn5NPT= 781 R0=0.5000 RMT= 1.87 Z: 30.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 7: X=0.3819 Y=0.3819 Z=0. MULT= 1 ISPLIT=15 O 1NPT= 781 R0=0.0001 RMT= 1.66 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 8: X=0.9374 Y=0.8819 Z=0.5000 MULT= 1 ISPLIT=15 O 2NPT= 781 R0=0.0001 RMT= 1.66 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 9: X=0.5485 Y=0.3819 Z=0.4999 MULT= 1 ISPLIT=15 O 3NPT= 781 R0=0.0001 RMT= 1.66 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 10: X=0.1041 Y=0.8819 Z=0. MULT= 1 ISPLIT=15 O 4NPT= 781 R0=0.0001 RMT= 1.66 Z: 8.0
[Wien] 'symmetry' in 12.1
gamma not equal 90 Not a problem. In this case, the lattice angle gamma = alpha(3) = 162.864562 degrees (monoclinic: alpha = 90, beta = 90, gamma not equal 90). alpha(3) .gt. 91.0; reset to 90.1 This informs that x symmetry changes the value of gamma from the 162.864562 to 90.1 for its internal calculations (SRC_symmetry/rstruc.f). Someone else would have to comment on why symmetry uses 90.1 for this lattice type. On 9/20/2012 4:05 PM, Zhu, Jianxin wrote: After I run x patchsymm and rename test.struct_new to test.struct, and then run x symmetry, I get the following x symmetry gamma not equal 90 alpha(3) .gt. 91.0; reset to 90.1 0.002u 0.005s 0:00.02 0.0% 0+0k 0+1io 0pf+0w What does the above info mean? The original (copied/pasted out of the Stefan's message) and the one renamed from test.struct_new are attached here.
[Wien] lstart error
There is likely a problem with your case.struct for the supercell. You need to send the struct file for anyone to help, but you should try to figure out what might be wrong with it first. You should check if the cause is the same as that described at: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2006-August/007745.html On 9/24/2012 9:29 AM, ben amara imen wrote: Hello i'm working on supercell 2*2*1 , when i have executed the lstart file , i have this error : SELECT XCPOT: recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96) 5: LSDA 11: WC-GGA (Wu-Cohen 2006) 19: PBEsol-GGA (Perdew etal. 2008) SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state *invalid atomic configuration* 1.844u 0.140s 0:15.23 13.0% 0+0k 0+5760io 0pf+0w Can someone help me please ! and Thanks in advance ! ___ 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/20120924/49e4edc0/attachment.htm
[Wien] parallel installation problem in LAPW0
cd /PATH-TO-FFTW3/lib/ grep -e fftw_alloc_complex * Binary file libfftw3.a matches This indicates that 'fftw_alloc_complex'' is part of the libfftw3.a library (i.e., -lfftw3). Is -lfftw3 in RP_LIBS line, maybe you accidentally removed it? On 9/24/2012 7:47 AM, Reza Mahani wrote: Thanks for your reply. I installed Wien2k 12.1 which has fftw3 support, all previous errors are gone now, but instead I have just one following error in LAPW0: fft_modules.o: In function `fftw_parallel_mp_prepare_parallel_ffts_': fft_modules.F:(.text+0xcf): undefined reference to `fftw_alloc_complex' I should mention that there is no error in LAPW1 and 2 and I also tried -DFFTW3 switch which is written in the mailing list but it didn't help. Could you please tell me how to fix that? Regards Reza
[Wien] restart
There is an option described in the UG for run_lapw: -r NUMBER - restart after NUMBER (99) iterations (rm *.broyd*) This option is used to remove the broyd files every n cycle, where n is given by the NUMBER. The restart means that the broyd files were removed as you reached the specified NUMBER. If you didn't specify the NUMBER with the '-r' option, the NUMBER is set to 99 by default. However, if your using MSR, the default is 999. On 9/25/2012 5:29 AM, ding wrote: Dear all, What does restart in the case.dayfile mean as is shown in the following: :ENERGY convergence: 1 0.1 .00185000 :CHARGE convergence: 1 0.1 -.052 restart stop Best wishes! Mingcui Tongji university,China ___ 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/20120925/e356f4a0/attachment.htm
[Wien] Problem with parallel LAPW1
You might try commenting !call W2kinit in SRC_lapw1/lapw1.F (line 34 Wien2k 12.1) and recompile as was mentioned: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-August/017575.html On 9/26/2012 10:03 AM, Reza Mahani wrote: Hi Prof Blaha and wien2k users, I have recently installed wien2k 12.1 without any errors and I was running a test job with it inorder to check the parallel mode. It gave me the following errors: dayfile content: Calculating GaAs in /lunarc/nobackup/users/reza/WIEN2k/test/GaAs on an010 with PID 21141 using WIEN2k_12.1 (Release 22/7/2012) in /lunarc/nobackup/users/reza/Wien2k_12.1 start (Wed Sep 26 10:19:05 CEST 2012) with lapw0 (100/99 to go) cycle 1 (Wed Sep 26 10:19:05 CEST 2012) (100/99 to go) lapw0 -p(10:19:05) starting parallel lapw0 at Wed Sep 26 10:19:06 CEST 2012 .machine0 : 8 processors 16.100u 2.127s 0:06.00 303.6% 0+0k 132168+24680io 202pf+0w lapw1 -c -up -p(10:19:12) starting parallel lapw1 at Wed Sep 26 10:19:12 CEST 2012 - starting parallel LAPW1 jobs at Wed Sep 26 10:19:12 CEST 2012 running LAPW1 in parallel mode (using .machines) 1 number_of_parallel_jobs an010 an010 an010 an010 an010 an010 an010 an010(120) Child id 3 SIGSEGV, contact developers Child id 0 SIGSEGV, contact developers Child id 7 SIGSEGV, contact developers Child id 1 SIGSEGV, contact developers Child id 2 SIGSEGV, contact developers Child id 6 SIGSEGV, contact developers Child id 5 SIGSEGV, contact developers Child id 4 SIGSEGV, contact developers 0.341u 0.463s 0:01.42 56.3% 0+0k 1976+5760io 47pf+0w Summary of lapw1para: an010 k=0 user=0 wallclock=0 0.423u 0.884s 0:03.75 34.6% 0+0k 2496+6152io 53pf+0w lapw1 -c -dn -p(10:19:16) starting parallel lapw1 at Wed Sep 26 10:19:16 CEST 2012 - starting parallel LAPW1 jobs at Wed Sep 26 10:19:16 CEST 2012 running LAPW1 in parallel mode (using .machines.help) 1 number_of_parallel_jobs an010 an010 an010 an010 an010 an010 an010 an010(120) Child id 7 SIGSEGV, contact developers Child id 2 SIGSEGV, contact developers Child id 0 SIGSEGV, contact developers Child id 4 SIGSEGV, contact developers Child id 1 SIGSEGV, contact developers Child id 6 SIGSEGV, contact developers Child id 3 SIGSEGV, contact developers Child id 5 SIGSEGV, contact developers 0.123u 0.130s 0:01.18 21.1% 0+0k 0+1448io 15pf+0w Summary of lapw1para: an010 k=0 user=0 wallclock=0 0.209u 0.545s 0:03.70 20.0% 0+0k 0+1832io 15pf+0w lapw2 -c -up -p(10:19:20) running LAPW2 in parallel mode ** LAPW2 crashed! job.err content: LAPW0 END LAPW0 END epl: Subscript out of range. w2k_dispatch_signal(): received: Segmentation fault w2k_dispatch_signal(): received: Segmentation fault w2k_dispatch_signal(): received: Segmentation fault w2k_dispatch_signal(): received: Segmentation fault w2k_dispatch_signal(): received: Segmentation fault w2k_dispatch_signal(): received: Segmentation fault w2k_dispatch_signal(): received: Segmentation fault w2k_dispatch_signal(): received: Segmentation fault -- MPI_ABORT was invoked on rank 7 in communicator MPI_COMM_WORLD with errorcode 80. Could you please tell me what causes this problem? Regards Reza ___ 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/20120926/8f2ea4a5/attachment.htm
[Wien] siteconfig Wien2k 12.1
Dear Prof. Blaha, Wien2k 12.1 users might encounter the error: remotecp: Undefined variable When n is chosen for shared memory in the parallel setup, the siteconfig_lapw script changes set remotecp to set remote in the vec2old_lapw script. Can you please check if changing sed -e s/set remote.*'$'/set remote = $input/ vec2old_lapw tmp to sed -e s/set remote =.*'$'/set remote = $input/ vec2old_lapw tmp is the appropriate fix (i.e., adding the = after set remote)? It is noted that the vec2old_lapw script after expanding the source files, but before running ./siteconfig, must be used for the above change to work. Thanks, Gavin
[Wien] siteconfig Wien2k 12.1
remotecp = to vec2old_lapw and in hfpara_lapw you need: ... if ($mpiremote == 1) then set remotemachine = `head -1 .machine$mach[$loop]` ($remote $remotemachine cd $PWD;$t $ttt $vector_split;rm -f .lock_$lockfile[$p]) .timehf_$loop else ... Am 27.09.2012 08:34, schrieb Gavin Abo: Dear Prof. Blaha, Wien2k 12.1 users might encounter the error: remotecp: Undefined variable When n is chosen for shared memory in the parallel setup, the siteconfig_lapw script changes set remotecp to set remote in the vec2old_lapw script. Can you please check if changing sed -e s/set remote.*'$'/set remote = $input/ vec2old_lapw tmp to sed -e s/set remote =.*'$'/set remote = $input/ vec2old_lapw tmp is the appropriate fix (i.e., adding the = after set remote)? It is noted that the vec2old_lapw script after expanding the source files, but before running ./siteconfig, must be used for the above change to work. Thanks, Gavin ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- 851a852 if !($input == y || $input == Y) then 856,858c857,860 set MPI_REMOTE=1 if !($input2 == 0 ) then set MPI_REMOTE=$input2 --- set MPI_REMOTE=0 if ($input2 == 1 ) then set MPI_REMOTE=$input2 endif 865c867,868 echo 'setenv MPI_REMOTE '$MPI_REMOTE'' parallel_options --- echo setenv MPI_REMOTE 0 parallel_options #echo 'setenv MPI_REMOTE '$MPI_REMOTE'' parallel_options 871c874 echo setenv MPI_REMOTE 1 parallel_options --- echo setenv MPI_REMOTE $MPI_REMOTE parallel_options 926c929 sed -e s/set remote.*'$'/set remote = $input/ vec2old_lapw tmp --- sed -e s/set remote .*'$'/set remote = $input/ vec2old_lapw tmp 930a934,936 echo Changing hfpara_lapw sed -e s/set remote .*'$'/set remote = $input/ hfpara_lapw tmp mv tmp hfpara_lapw 941a948 chmod +x hfpara_lapw
[Wien] siteconfig Wien2k 12.1
Dear Prof. Blaha, The TASKSET for Wien2k 12.1 is not written in the parallel_options file. The two STDOUT redirects to file for USE_REMOTE in siteconfig_lapw can be changed from to the file append . Attached is my revised patch file. Kind Regards, Gavin -- next part -- 851a852 if !($input == y || $input == Y) then 856,858c857,859 set MPI_REMOTE=1 if !($input2 == 0 ) then set MPI_REMOTE=$input2 --- set MPI_REMOTE=0 if ($input2 == 1 ) then set MPI_REMOTE=$input2 859a861,863 endif echo 'setenv TASKSET '$TASKSET'' parallel_options 863,865c867,868 echo 'setenv TASKSET '$TASKSET'' parallel_options echo setenv USE_REMOTE 0 parallel_options echo 'setenv MPI_REMOTE '$MPI_REMOTE'' parallel_options --- echo setenv USE_REMOTE 0 parallel_options echo setenv MPI_REMOTE 0 parallel_options 869,871c872,873 echo 'setenv TASKSET '$TASKSET'' parallel_options echo setenv USE_REMOTE 1 parallel_options echo setenv MPI_REMOTE 1 parallel_options --- echo setenv USE_REMOTE 1 parallel_options echo setenv MPI_REMOTE $MPI_REMOTE parallel_options 926c928 sed -e s/set remote.*'$'/set remote = $input/ vec2old_lapw tmp --- sed -e s/set remote .*'$'/set remote = $input/ vec2old_lapw tmp 930a933,935 echo Changing hfpara_lapw sed -e s/set remote .*'$'/set remote = $input/ hfpara_lapw tmp mv tmp hfpara_lapw 941a947 chmod +x hfpara_lapw
[Wien] siteconfig Wien2k 12.1
Dear Prof. Blaha, Attached, please find a patch containing another improvement to siteconfig_lapw for Wien2k 12.1. For example, enter rsh for the remote shell, then run the script again and press enter with blank input to set it to the default ssh. The files such as vec2old_lapw will still be set to rsh. The attached patch fixes this by changing: echo -n Remote shell (default is $remote) = set input = ($) if !($input == ) then cd $bin echo Changing lapw1para sed -e s/set remote .*'$'/set remote = $input/ lapw1para_lapw tmp ... wait endif to echo -n Remote shell (default is $remote) = set input = ($) if ($input == ) then set input=$remote endif cd $bin echo Changing lapw1para sed -e s/set remote .*'$'/set remote = $input/ lapw1para_lapw tmp ... wait Best Regards, Gavin -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120927/2983315d/attachment.htm -- next part -- 851a852 if !($input == y || $input == Y) then 856,858c857,859 set MPI_REMOTE=1 if !($input2 == 0 ) then set MPI_REMOTE=$input2 --- set MPI_REMOTE=0 if ($input2 == 1 ) then set MPI_REMOTE=$input2 859a861,863 endif echo 'setenv TASKSET '$TASKSET'' parallel_options 863,865c867,868 echo 'setenv TASKSET '$TASKSET'' parallel_options echo setenv USE_REMOTE 0 parallel_options echo 'setenv MPI_REMOTE '$MPI_REMOTE'' parallel_options --- echo setenv USE_REMOTE 0 parallel_options echo setenv MPI_REMOTE 0 parallel_options 869,871c872,873 echo 'setenv TASKSET '$TASKSET'' parallel_options echo setenv USE_REMOTE 1 parallel_options echo setenv MPI_REMOTE 1 parallel_options --- echo setenv USE_REMOTE 1 parallel_options echo setenv MPI_REMOTE $MPI_REMOTE parallel_options 899c901,903 if !($input == ) then --- if ($input == ) then set input=$remote endif 926c930 sed -e s/set remote.*'$'/set remote = $input/ vec2old_lapw tmp --- sed -e s/set remote .*'$'/set remote = $input/ vec2old_lapw tmp 930a935,937 echo Changing hfpara_lapw sed -e s/set remote .*'$'/set remote = $input/ hfpara_lapw tmp mv tmp hfpara_lapw 941a949 chmod +x hfpara_lapw 946d953 endif
[Wien] Wien2k parallel installation
In Linker Flags: 11.1/038 In R_LIB: 11.1/046 Mixing two different versions of the mkl libraries might cause errors. On 7/1/2012 1:49 PM, Kondaiah Samudrala wrote: Dear all, I*am trying to install wien2k (11.0) in complete parallel. In the installation process , i am using compiler :ifort c-compiler :icc MPI compiler : mpiifort and the LAPACK and blacs settings are * *compiler options, BLAS and LAPACK* O Compiler options:-FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback -i8 -I/opt/intel/Compiler/11.1/038/mkl/include/em64t/ilp64 -I/opt/intel/Compiler/11.1/038/mkl/include L Linker Flags:$(FOPT) -L/opt/intel/Compiler/11.1/038/mkl/lib/em64t -lguide -pthread P Preprocessor flags '-DParallel' R R_LIB (LAPACK+BLAS): -L/opt/intel/Compiler/11.1/046/mkl/lib/em64t -lmkl_lapack -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lguide -pthread *configure Parallel execution* RP RP_LIB(SCALAPACK+PBLAS): -L/opt/intel/Compiler/11.1/038/mkl/lib/em64t /opt/intel/Compiler/11.1/038/mkl/lib/em64t/libmkl_blas95_ilp64.a /opt/intel/Compiler/11.1/038/mkl/lib/em64t/libmkl_lapack95_ilp64.a -lmkl_scalapack_ilp64 -lmkl_cdft_core -lmkl_intel_ilp64 -lmkl_intel_thread -lmkl_core -lmkl_blacs_intelmpi_ilp64 -openmp -lpthread -lm -L/home/gvacrc/fftw/fftw-2.1.5/fftw/.libs -lfftw -L/home/gvacrc/fftw/fftw-2.1.5/mpi/.libs -lfftw_mpi -lrfftw_mpi -L/home/gvacrc/fftw/fftw-2.1.5/threads/.libs -lfftw_threads -lrfftw_threads FP FPOPT(par.comp.options): $(FOPT) -I/opt/intel/impi/3.2.1.009/include64 http://3.2.1.009/include64 MP MPIRUN commando: mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_ *while installing i got below error* /home/gvacrc/fftw/fftw-2.1.5/mpi/.libs/libfftw_mpi.a(fftw_f77_mpi.o): In function `fftwnd_f77_mpi_create_plan_': fftw_f77_mpi.c:(.text+0xfd): undefined reference to `fftw_reverse_int_array' fftw_f77_mpi.c:(.text+0x146): undefined reference to `fftw_reverse_int_array' /home/gvacrc/fftw/fftw-2.1.5/mpi/.libs/libfftw_mpi.a(fftwnd_mpi.o): In function `fftwnd_mpi': fftwnd_mpi.c:(.text+0x9b): undefined reference to `fftwnd' fftwnd_mpi.c:(.text+0x147): undefined reference to `fftw' fftwnd_mpi.c:(.text+0x1c4): undefined reference to `fftwnd' fftwnd_mpi.c:(.text+0x1fc): undefined reference to `fftw' /home/gvacrc/fftw/fftw-2.1.5/mpi/.libs/libfftw_mpi.a(fftwnd_mpi.o): In function `fftwnd_mpi_destroy_plan': fftwnd_mpi.c:(.text+0x320): undefined reference to `fftwnd_destroy_plan' /home/gvacrc/fftw/fftw-2.1.5/mpi/.libs/libfftw_mpi.a(fftwnd_mpi.o): In function `fftwnd_mpi_create_plan': fftwnd_mpi.c:(.text+0x3dd): undefined reference to `fftw_create_plan' fftwnd_mpi.c:(.text+0x3f4): undefined reference to `fftwnd_create_plan' /home/gvacrc/fftw/fftw-2.1.5/mpi/.libs/libfftw_mpi.a(fftw_mpi.o): In function `fftw_mpi': fftw_mpi.c:(.text+0x2da): undefined reference to `fftw' fftw_mpi.c:(.text+0x378): undefined reference to `fftw' fftw_mpi.c:(.text+0x418): undefined reference to `fftw' fftw_mpi.c:(.text+0x4ab): undefined reference to `fftw' fftw_mpi.c:(.text+0x52c): undefined reference to `fftw' /home/gvacrc/fftw/fftw-2.1.5/mpi/.libs/libfftw_mpi.a(fftw_mpi.o):fftw_mpi.c:(.text+0x585): more undefined references to `fftw' follow /home/gvacrc/fftw/fftw-2.1.5/mpi/.libs/libfftw_mpi.a(fftw_mpi.o): In function `fftw_mpi_create_plan': fftw_mpi.c:(.text+0xac4): undefined reference to `fftw_create_plan' fftw_mpi.c:(.text+0xad4): undefined reference to `fftw_create_plan' make[1]: *** [lapw0_mpi] Error 1 make[1]: Leaving directory `/home/gvacrc/Wien2k/SRC_lapw0' make: *** [para] Error 2 Pls help in this problem thanks in advance with regards S.Appalakondaiah ___ 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/20120701/2093672d/attachment-0001.htm
[Wien] spin and orbital moments
angle (M,z) and angle (M,x) deg are THETA and PHI, respectively. Here is how the code calculates the Projection of M (for your crystal system). Your lattice constants a = b = c = 13.6697120 angstrom Your crystal angles alpha = beta = gamma = 60 deg = 1.04719755119660 rad M|| XMS1 = 1.000 XMS2 = 1.000 XMS3 = -1.000 XA=XMS1*a*sin(gamma) XB=XMS1*a*cos(gamma)+b*XMS2 XC=c*XMS3 XX=sqrt(XA**2+XB**2+XC**2) theta=acos(XC/XX) XX=sqrt(XA^2+XB^2) if XX 1e-5 phi=0; else phi=acos(XA/XX) if abs(XB) 1e-5 phi=phi*XB/abs(XB) end end M = sin(theta)*(cos(phi)*x+sin(phi)*y)+cos(theta)*z (equation from line 168 of code in $WIENROOT/SRC_lapwdm/output.f) Example for :ORB005: ORBITAL MOMENT: -0.03637 -0.06090 0.04160 PROJECTION ON M -0.08224 XA=1*13.6697120*sin(1.04719755119660) = 11.8383179 XB=1*13.6697120*cos(1.04719755119660)+13.6697120*1 = 20.504568 XC=13.6697120*-1 = -13.669712 XX=sqrt(11.8383179**2+20.504568**2+(-13.669712)**2) = 27.339424 theta=acos(-13.669712/27.339424) = 2.0943951 rad =*120 deg* XX=sqrt(11.8383179**2+20.504568**2) = 23.6766357 phi=acos(XA/XX) = acos(11.8383179/23.6766357) = 1.04719755 phi=phi*XB/abs(XB) = 1.04719755*20.504568/abs(20.504568) = 1.04719755 rad = *60 deg* M = *sin(2.0943951)*(cos(1.04719755)*-0.03637+sin(1.04719755)*-0.06090)+cos(2.0943951)*0.04160* = *-0.82223672* (has slight but acceptable round off error) Now you can confirm for yourself that all ORBxxx and SPIxxx are satisfied. On 7/1/2012 4:29 AM, foyevtsova at th.physik.uni-frankfurt.de wrote: Dear Gavin, in case.outputdmup, for instance, I find only this information on angles: 120.0 60.0 angle (M,z), angle (M,x) deg Here below is a passage where this line comes from: SUBSTANCE= blebleble s-o calc. M|| 1.00 1.00 -1.00 LATTICE = P LATTICE CONSTANTS ARE= 13.6697120 13.6697120 13.6697120 NUMBER OF ATOMS IN UNITCELL = 15 MODE OF CALCULATION IS = RELA BR1, BR2 0.56295 -0.18765 -0.18765 0.56295 -0.18765 -0.18765 0.0 0.53075 -0.26537 0.0 0.53075 -0.26537 0.0 0.0 0.45964 0.0 0.0 0.45964 alpha test 1.047197551196601.04719755119660 1.04719755119660 SO= T Spin-polarized + s-o calculation, M|| 1.000 1.000 -1.000 alpha test 1.047197551196601.04719755119660 1.04719755119660 LATTICE:P alpha test 1.047197551196601.04719755119660 1.04719755119660 120.0 60.0 angle (M,z), angle (M,x) deg SYMMETRY OPERATIONS IN SPIN COORD. SYSTEM There is no information on THETA and PHI. Do you have a case.outputdm, case.outputdmup, or case.outputdmdn file? Can you see if the THETA and PHI is different from that in case.outsymso? How to explain the 1st iteration ORB005, since sqrt((-0.08361)**2 + (-0.01872)**2 + (0.02851)**2) = +0.0903 != -0.06454 Sorry, this is my mistake: what you see is the last iteration. The true first iteration is :ORB005: ORBITAL MOMENT: -0.03637 -0.06090 0.04160 PROJECTION ON M -0.08224 For these values, sqrt(x**2 + y**2 + z**2) indeed holds. Then, in the converged solution the orbital moment deviates from M. Could it be that something is wrong in the code? For those angles, I also get 0.927 for SPI005 and -0.06356 for ORB005. If THETA and PHI in case.outputdm are slightly different, then both calculations could work out. Kind Regards On 6/29/2012 7:36 AM, Kateryna Foyevtsova wrote: Dear Gavin, that's the point: sqrt(x**2 + y**2 + z**2) works! I indeed get 1.075 when I insert my x, y and z into this equation! From case.outsymso: THETA, PHI 1.57079632679490 0.955316618124509 and using your formula I get 0.927. Bests On 29/06/12 14:49, Gavin Abo wrote: That should be because the equation is not sqrt(x**2 + y**2 + z**2). The equation that it seems to use is sin(theta)*(cos(phi)*x+sin(phi)*y)+cos(theta)*z for both ORBxxx and SPIxxx. So, sin(theta)*(cos(phi)*0.46560+sin(phi)*0.80642)+cos(theta)*0.53749 = 1.075 (projection on the M axis). What are the values of phi and theta? I believe they are given in case.outputdm(up/dn). Hopefully the values satisfy the equation, else I must have overlooked something. On 6/29/2012 1:54 AM, Kateryna Foyevtsova wrote: Dear Gavin, thanks a lot for your detailed answer and the very useful links! If ORBxxx and SPIxxx are in CCS, how to explain the fact that for, eg, SPI005 in the first iteration sqrt(0.46560**2 + 0.80642**2 + 0.53749**2) = 1.075 ie, exactly the projection on the M axis. I would not expect that if 0.46560, 0.80642 and 0.53749 were projections on the non-orthogonal axes. That is for me the hardest thing to understand. Best regards, Kateryna On 29/06/12 04:49, Gavin Abo wrote: 1) In which coordinate system are SPI005 and ORB005 given? In Appendix C (http://www.wien2k.at/reg_user/textbooks/) of New notes about Hyperfinefield
[Wien] lapwdm angle.f
Dear Dr. Blaha and developers, Fixes to angle.f in SRC_qtl was reported: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-June/017085.html It suggested changes to the if statements. * IF (ABS(ALPHA(3)-PI/2.d0).GT.1.D-4) THEN* to *IF ((ABS(ALPHA(3)-PI/2.d0).GT.1.D-4).and.(ABS(ALPHA(2)-PI/2.d0).LT.1.D-4).and.(ABS(ALPHA(1)-PI/2.d0).LT.1.D-4)) THEN* and *ELSE IF (ABS(ALPHA(2)-PI/2.d0).GT.1.D-4) THEN* to *ELSE IF ((ABS(ALPHA(2)-PI/2.d0).GT.1.D-4).and.(ABS(ALPHA(1)-PI/2.d0).LT.1.D-4).and.(ABS(ALPHA(2)-PI/2.d0).LT.1.D-4)) THEN* The angle.f in SRC_lapwdm is almost the same. Should these fixes be applied to it too? Can you confirm that the absolute values such as on ABS(ALPHA(3)-PI/2.d0).GT.1.D-4 are correct? It may be correct, but it looks suspicious to me. The left side argument will always be positive because of the absolute value. Therefore, the if statements may never have a different result (true or false) unless the left argument is almost zero. P.S., Kateryna, your ORBxxx and SPIxxx results might change if a fix is needed. However, that is only if the code needs to select a different set of crystal geometry equations in angle.f for your crystal structure instead of: IF (ABS(ALPHA(3)-PI/2.d0).GT.1.D-4) THEN XA=XMS(1)*AA*SIN(ALPHA(3)) XB=XMS(1)*AA*COS(ALPHA(3))+BB*XMS(2) XC=CC*XMS(3) Kind Regards, Gavin Abo -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120701/1407fe4b/attachment.htm
[Wien] problem with joint program
Try applying the fixed opticpara_lapw file at: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-June/017036.html On 7/2/2012 11:52 AM, soumyajyoti haldar wrote: Dear wien2k Developers, users and Prof. Blaha, I have one following questions / problems I am trying to do a test calculation of magneto-optic kerr effect with Fe. I am using latest wien2k version compiled with intel composer-2011.3.174 I am using following chain of commands witk k-point parallel option 1. runsp_lapw -p -i 100 -ec 0.01 -cc 0.001 -NI 2. save_lapw 3. initso_lapw 4. runsp_lapw -p -so -dm -i 100 -ec 0.01 -cc 0.001 -NI 5. Edit case.in2c file to change TOT to FERMI 6. runsp_lapw -p -so -s lapw1 -e lcore 7. x opticc -p -so -up 8. x joint -p -up Everything runs perfectly upto command 7. but when I run x joint -p -up then I got the following error 'JOINT' - can't open unit: 23 'JOINT' - filename: Fe.symmat1up 'JOINT' - status: OLD form: FORMATTED After successful completion of 7th command I have only following file with symmat shaldar at pc-194-149:~/WIEN2k/Fe.error$ ls Fe.symmat* Fe.symmat_11upFe.symmat_21upFe.symmat_31up Fe.symmat_41up Fe.symmat_51upFe.symmat_61up Fe.symmatup Fe.symmat_12upFe.symmat_22upFe.symmat_32up Fe.symmat_42up Fe.symmat_52upFe.symmat_62up I am using following .machine file 1:localhost 1:localhost 1:localhost 1:localhost granularity:1 extrafine:1 I am attaching the struct file I used to start the calculation from step 1. If anyone can help where I am doing wrong then it will be helpful. thanks and regards -- Soumyajyoti Haldar, PhD Student Department of Physics and Astronomy, Materials Theory ?ngstr?m Laboratory, Office ?13235 | Uppsala University Box 516, SE-75120, Uppsala, SWEDEN Phone: (+46) 18 471 5860 Mobile: (+46) 070 0399 394 http://www.physics.uu.se/en/page/soumyajyoti-haldar ___ 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/20120702/95bc6032/attachment.htm
[Wien] problem with joint program
I think there is possibly a bug in SRC_joint that tries to open Fe.symmat1up, which seems to only be created by optic if xcmd = 1. Probably, the code has to be modified to create a blank file in SRC_optic or a condition to prevent the open may need to be added for when xcmd = 0. Developers, can you please look into it? You could create a blank Fe.symmat1up and rerun x joint for the time being. On 7/2/2012 12:31 PM, Gavin Abo wrote: Try applying the fixed opticpara_lapw file at: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-June/017036.html On 7/2/2012 11:52 AM, soumyajyoti haldar wrote: Dear wien2k Developers, users and Prof. Blaha, I have one following questions / problems I am trying to do a test calculation of magneto-optic kerr effect with Fe. I am using latest wien2k version compiled with intel composer-2011.3.174 I am using following chain of commands witk k-point parallel option 1. runsp_lapw -p -i 100 -ec 0.01 -cc 0.001 -NI 2. save_lapw 3. initso_lapw 4. runsp_lapw -p -so -dm -i 100 -ec 0.01 -cc 0.001 -NI 5. Edit case.in2c file to change TOT to FERMI 6. runsp_lapw -p -so -s lapw1 -e lcore 7. x opticc -p -so -up 8. x joint -p -up Everything runs perfectly upto command 7. but when I run x joint -p -up then I got the following error 'JOINT' - can't open unit: 23 'JOINT' - filename: Fe.symmat1up 'JOINT' - status: OLD form: FORMATTED After successful completion of 7th command I have only following file with symmat shaldar at pc-194-149:~/WIEN2k/Fe.error$ ls Fe.symmat* Fe.symmat_11upFe.symmat_21upFe.symmat_31up Fe.symmat_41up Fe.symmat_51upFe.symmat_61up Fe.symmatup Fe.symmat_12upFe.symmat_22upFe.symmat_32up Fe.symmat_42up Fe.symmat_52upFe.symmat_62up I am using following .machine file 1:localhost 1:localhost 1:localhost 1:localhost granularity:1 extrafine:1 I am attaching the struct file I used to start the calculation from step 1. If anyone can help where I am doing wrong then it will be helpful. thanks and regards -- Soumyajyoti Haldar, PhD Student Department of Physics and Astronomy, Materials Theory ?ngstr?m Laboratory, Office ?13235 | Uppsala University Box 516, SE-75120, Uppsala, SWEDEN Phone: (+46) 18 471 5860 Mobile: (+46) 070 0399 394 http://www.physics.uu.se/en/page/soumyajyoti-haldar ___ 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/20120702/226813f0/attachment.htm
[Wien] error nn
The NaN can result if R0=0. for an atom. For R0 of atom 5, did you use R0=.0001? The number of digits matters for maintaining the format of the case.struct, and it should likely be changed to exactly R0=0.0001. The error you probably got with R0=.0001: forrtl: severe (64): input conversion error ... On 7/5/2012 8:44 AM, ben amara imen wrote: Hello ! I used the supercell 2*21. and have two questions: 1) the dopant atom take a 0. 0 value ,by default, for R0!!! but when I changed its value to .0001 or 0.5 , the execution of nn has failed.What can i do 2) Besides, when i executed the nn file i have a error . They tell me this's probably i have an extra space or so in the line with RMT for the dopant atom (is the atom number 5),But it' s not my case .Can some one help me ?? ERROR !!! RMT( 3)=2.0 AND RMT( 5)=NaN SUMS TO NaN GT NNN-DIST= 4.74760 ATOM 4 In ATOM 6 S RMT( 4)=2.0 AND RMT( 6)=1.8 SUMS TO 3.8 LT. NN-DIST= 4.74760 ERROR !!! RMT( 5)=NaN AND RMT( 3)=2.0 SUMS TO NaN GT NNN-DIST= 4.74760 Best Regards ___ 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/20120705/adeb9650/attachment.htm
