[Wien] lapw1 -c error
Hello, I maintain our Wien2k computer and a student sent me this error. I am unable to pinpoint this error. Thanks for your help, Jason Vielma Quoting Robert Kykyneshi kykynesr at science.oregonstate.edu: Jason, There seems to be a problem still. For complex calculations (non-centrosymmetric structure), the -c is dropped for the second iteration and the calculation results in an error. Here are the .dayfile and .stdout. You will notice that for complex calc the .in1c is used for iteration 1, then for iteration 2 it is looking for .in1. Thanks, Robert cycle 1 (Sat Oct 29 12:09:15 PDT 2011) (40/99 to go) lapw0 (12:09:15) 8.1u 0.1s 0:08.32 99.6% 0+0k 0+16576io 0pf+0w lapw1 -c -up -orb (12:09:23) 4445.5u 16.2s 1:14:39.64 99.6% 0+0k 8464+5799392io 38pf+0w lapw1 -c -dn -orb (13:24:03) 4453.1u 16.6s 1:14:47.78 99.6% 0+0k 7840+5799360io 2pf+0w lapw2 -c -up(14:38:51) 424.9u 9.1s 7:34.09 95.5% 0+0k 5717632+11664io 17pf+0w lapw2 -c -dn(14:46:25) 424.7u 9.0s 7:34.74 95.3% 0+0k 5674272+11696io 10pf+0w lapwdm -up -c(14:54:00) 23.8u 1.2s 0:35.94 69.8% 0+0k 3345128+72io 27pf+0w lapwdm -dn -c(14:54:36) 23.1u 0.9s 0:24.38 98.6% 0+0k 6192+72io 11pf+0w lcore -up(14:55:01) 0.0u 0.0s 0:00.08 37.5% 0+0k 1912+664io 5pf+0w lcore -dn(14:55:01) 0.0u 0.0s 0:00.06 50.0% 0+0k 6136+664io 0pf+0w mixer (14:55:01) 0.3u 0.1s 0:00.62 87.0% 0+0k 8096+26128io 12pf+0w :ENERGY convergence: 0 0.0001 0 :CHARGE convergence: 0 0. 0 cycle 2 (Sat Oct 29 14:55:02 PDT 2011) (39/98 to go) lapw0 (14:55:02) 7.9u 0.1s 0:08.24 98.7% 0+0k 3832+16592io 15pf+0w orb -up (14:55:10) 0.0u 0.0s 0:00.02 0.0% 0+0k 1792+32io 8pf+0w orb -dn (14:55:10) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+32io 0pf+0w lapw1 -up -orb (14:55:10) 0.0u 0.0s 0:00.15 0.0% 0+0k 2424+40io 13pf+0w error: command /usr/local/WIEN/lapw1 uplapw1.def failed stop error Stdout: LAPW0 END Invalid null command. LAPW1 END Invalid null command. LAPW1 END Invalid null command. LAPW2 END Invalid null command. LAPW2 END Invalid null command. LAPWDM END Invalid null command. LAPWDM END Invalid null command. CORE END Invalid null command. CORE END Invalid null command. MIXER END in cycle 2ETEST: 0 CTEST: 0 hup: Command not found. Invalid null command. LAPW0 END Invalid null command. ORB END Invalid null command. ORB END Invalid null command. forrtl: severe (24): end-of-file during read, unit 5, file /home/krobert/WIEN2k/Cu3PS4/Cu3PS4.in1 Image PCRoutineLineSource lapw1 00E0DC76 Unknown Unknown Unknown lapw1 00E0CE76 Unknown Unknown Unknown lapw1 00DCBF2A Unknown Unknown Unknown lapw1 00D9420E Unknown Unknown Unknown lapw1 00D9381A Unknown Unknown Unknown lapw1 00DB271B Unknown Unknown Unknown lapw1 0044506C inilpw_ 363 inilpw.f lapw1 00447B97 MAIN__ 42 lapw1_tmp_.F lapw1 0041178E Unknown Unknown Unknown libc.so.6 2B3C8846830D Unknown Unknown Unknown lapw1 004116A9 Unknown Unknown Unknown stop error
[Wien] lapw1 divide by zero error
I did try to force the ifort svml library and the same error remains. The installation is exactly like I did a year ago and it worked. The only difference is this installation is on the new Ubuntu 11.10 and the old one was on Debian Squeeze. I decided to leave out the svml library, since everyone who uses it is only looking for bandstructures and DOS for simple systems. Thanks, Jason Quoting Gerhard Fecher fecher at uni-mainz.de: I remember that some older Versions of the compiler needed explicitely the path to the vsml library for -DINTEL_VML for example: LDFLAGS:-L/opt/intel/Compiler/11.0/083/lib/intel64 -lsvml -lguide -lpthread (note that the path in the LDFLAGS is to the compiler not to the mkl libraries) independent of ifort/mkl versions, this helped always. The problem may be how ifort passes the commands to the linker, or the linker itself. (Note the limitations by the pthread library of 32 bit versions of Linux that might cause segmentation faults when linked static) in that case you may try something like: -L/opt/intel/fc/lib -i-static -Bstatic -lguide -lsvml -Bdynamic -lpthread -L/opt/intel/mkl/lib/32 -Bstatic -lmkl_lapack -lmkl_ia32 -lguide -Bdynamic -lpthread to link only pthread dynamically.) Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is. 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 von quot;Laurence Marks [L-marks at northwestern.edu] Gesendet: Freitag, 28. Oktober 2011 01:39 Bis: A Mailing list for WIEN2k users Betreff: Re: [Wien] lapw1 divide by zero error I am pretty sure that you have now isolated the problem to the libsvml that you are using. The quickest method (for you) is to remove it from the options then recompile everything, I think there are a few other (not many) codes that use the Intel vector library. It will make the code slightly slower, but not overwhelmingly so. Personally, I would want to determine the issue better. If you are using dynamic linking then ldd $WIENROOT/lapw1 will tell you which version of libsvml is being linked in. (If you are running on remote nodes you need to ssh or whatever and check there as well.) You can force dynamic linking by removing any -i-static (or similar) compilation options. You should be using one which is somewhere in the PATH for ifort, rather than an mkl version. N.B., I don't know if you installed the ifort/mkl or someone else did. It is not unusual to have incompatible combinations and many codes do not care, but WIen2k is a good debugger of misconfigured systems. If someone else installed the compilers you may want to talk to them about updating. On Thu, Oct 27, 2011 at 6:27 PM, vielmaj at onid.orst.edu wrote: I tried removing the -DINTEL_VML and it now the scf cycle works just fine. Should I leave it like this, or should I re-compile the whole thing without -DINTEL_VML. Or should I do something different. Thanks, Jason Quoting Laurence Marks L-marks at northwestern.edu: The changes you made should not matter, since you changed the complex version and TiC (and line 384) are for the real version. Two thoughts: a) Download a clean version of SRC_lapw1 from the website, unzip/untar it and do a sdiff of hamilt.F to ensure that you have changed nothing else by mistake. b) Remove -DINTEL_VML from your compilation options (just for lapw1) and recompile then test. If this works then you have a bad libsvml and/or incompatible versions/ifort or similar. You might be picking up the version from mkl rather than ifort, check the order in the linking or how you are setting up, e.g. via sourcing the sh/csh compiler scripts. If neither of these helps, I would suspect something wrong in your input files -- try one of the other examples. N.B., I assume that you have turned on some debug options for initial testing, which is wise but you will want to remove them later. On Thu, Oct 27, 2011 at 5:34 PM, vielmaj at onid.orst.edu wrote: Hello, I am getting a divide by zero error in the lapw1 routines. I compiled with the ifort 10 and mkl 9 compilers. To compile completely with no errors, I had to make the following changes n SRC_lapw1/hamilt.F program below for me using an older compiler. ! in case of older mk/vml you may miss vzcis (IPO Error: unresolved : vzcis_) ! Either upgrade the libraries (ifort+mkl) or: ! Comment the line below and uncomment the other ones. ! Uncomment also all other lines above where help_tmpcos occurs !!_COMPLEX call vzcis(j_end(ihelp),help1,help_exp) !_COMPLEX call
[Wien] lapw1 divide by zero error
Hello, I am getting a divide by zero error in the lapw1 routines. I compiled with the ifort 10 and mkl 9 compilers. To compile completely with no errors, I had to make the following changes n SRC_lapw1/hamilt.F program below for me using an older compiler. ! in case of older mk/vml you may miss vzcis (IPO Error: unresolved : vzcis_) ! Either upgrade the libraries (ifort+mkl) or: ! Comment the line below and uncomment the other ones. ! Uncomment also all other lines above where help_tmpcos occurs !!_COMPLEX call vzcis(j_end(ihelp),help1,help_exp) !_COMPLEX call vdcos(j_end(ihelp),help1,help_tmpcos) !_COMPLEX call vdsin(j_end(ihelp),help1,help_tmpsin) !_COMPLEX do j = 1, j_end(ihelp) !_COMPLEXhelp_exp(j) = dcmplx(help_tmpcos(j),help_tmpsin(j)) !_COMPLEX end do #these three lines below are also in hamilt.F that were uncommented !_COMPLEX deallocate( help_tmpcos, help_tmpsin ) !_COMPLEX DOUBLE PRECISION, allocatable :: help_tmpsin(:), help_tmpcos(:) !_COMPLEX allocate( help_tmpcos(HSdim_r), help_tmpsin(HSdim_r) ) Once I run the TiC example, I get this error. hup: Command not found. Invalid null command. LAPW0 END Invalid null command. forrtl: severe (71): integer divide by zero Image PCRoutineLineSource lapw1 0049B8F2 Unknown Unknown Unknown lapw1 0049BAF0 Unknown Unknown Unknown lapw1 004932D4 Unknown Unknown Unknown lapw1 0042D547 hamilt_ 384 hamilt_tmp_.F lapw1 0041CC99 calkpt_ 156 calkpt_tmp_.F lapw1 0044A312 MAIN__ 61 lapw1_tmp_.F lapw1 00413B4E Unknown Unknown Unknown libc.so.6 2B735713A30D Unknown Unknown Unknown lapw1 00413A69 Unknown Unknown Unknown stop error It links to the following line in the hamilt.F program. !_REALcall vdcos(j_end(ihelp),help1,help_cos) Thanks for you help, Jason Vielma
[Wien] lapw1 divide by zero error
I tried removing the -DINTEL_VML and it now the scf cycle works just fine. Should I leave it like this, or should I re-compile the whole thing without -DINTEL_VML. Or should I do something different. Thanks, Jason Quoting Laurence Marks L-marks at northwestern.edu: The changes you made should not matter, since you changed the complex version and TiC (and line 384) are for the real version. Two thoughts: a) Download a clean version of SRC_lapw1 from the website, unzip/untar it and do a sdiff of hamilt.F to ensure that you have changed nothing else by mistake. b) Remove -DINTEL_VML from your compilation options (just for lapw1) and recompile then test. If this works then you have a bad libsvml and/or incompatible versions/ifort or similar. You might be picking up the version from mkl rather than ifort, check the order in the linking or how you are setting up, e.g. via sourcing the sh/csh compiler scripts. If neither of these helps, I would suspect something wrong in your input files -- try one of the other examples. N.B., I assume that you have turned on some debug options for initial testing, which is wise but you will want to remove them later. On Thu, Oct 27, 2011 at 5:34 PM, vielmaj at onid.orst.edu wrote: Hello, I am getting a divide by zero error in the lapw1 routines. I compiled with the ifort 10 and mkl 9 compilers. ?To compile completely with no errors, I had to make the following changes n SRC_lapw1/hamilt.F program below for me using an older compiler. ! in case of older mk/vml you may miss vzcis (IPO Error: unresolved : vzcis_) ! Either upgrade the libraries (ifort+mkl) or: ! Comment the line below and uncomment the other ones. ! Uncomment also all other lines above where ? help_tmpcos occurs !!_COMPLEX ? ? ? ? call vzcis(j_end(ihelp),help1,help_exp) !_COMPLEX ? ? ? ? call vdcos(j_end(ihelp),help1,help_tmpcos) !_COMPLEX ? ? ? ? call vdsin(j_end(ihelp),help1,help_tmpsin) !_COMPLEX ? ? ? ? do j = 1, j_end(ihelp) !_COMPLEX ? ? ? ? ? ?help_exp(j) = dcmplx(help_tmpcos(j),help_tmpsin(j)) !_COMPLEX ? ? ? ? end do #these three lines below are also in hamilt.F that were uncommented !_COMPLEX ? ? ?deallocate( help_tmpcos, help_tmpsin ) !_COMPLEX ? ? ?DOUBLE PRECISION, allocatable :: ? help_tmpsin(:), help_tmpcos(:) !_COMPLEX ? ? ?allocate( help_tmpcos(HSdim_r), help_tmpsin(HSdim_r) ) Once I run the TiC example, I get this error. hup: Command not found. Invalid null command. ?LAPW0 END Invalid null command. forrtl: severe (71): integer divide by zero Image ? ? ? ? ? ? ?PC ? ? ? ? ? ? ? ?Routine ? ? ? ? ? ?Line ? ? ? ?Source lapw1 ? ? ? ? ? ? ?0049B8F2 ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown lapw1 ? ? ? ? ? ? ?0049BAF0 ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown lapw1 ? ? ? ? ? ? ?004932D4 ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown lapw1 ? ? ? ? ? ? ?0042D547 ?hamilt_ ? ? ? ? ? ? ? ? ? 384 ?hamilt_tmp_.F lapw1 ? ? ? ? ? ? ?0041CC99 ?calkpt_ ? ? ? ? ? ? ? ? ? 156 ?calkpt_tmp_.F lapw1 ? ? ? ? ? ? ?0044A312 ?MAIN__ ? ? ? ? ? ? ? ? ? ? 61 ?lapw1_tmp_.F lapw1 ? ? ? ? ? ? ?00413B4E ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown libc.so.6 ? ? ? ? ?2B735713A30D ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown lapw1 ? ? ? ? ? ? ?00413A69 ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown ?stop error It links to the following line in the hamilt.F program. !_REAL ? ? ? ? ? ?call vdcos(j_end(ihelp),help1,help_cos) Thanks for you help, Jason Vielma ___ 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 Northwestern University 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
[Wien] Bus error
Hello, I compiled Wien2k with the Intel Composer XE 2011 compilers with no errors. When I run the TiC example, I get the following error during the scf cycle. on wien-server with PID 27464 using WIEN2k_10.1 (Release 7/6/2010) in /usr/local/WIEN start (Wed Oct 26 09:44:14 PDT 2011) with lapw0 (40/99 to go) cycle 1 (Wed Oct 26 09:44:14 PDT 2011) (40/99 to go) lapw0 (09:44:14) 1.4u 0.0s 0:01.44 100.0% 0+0k 0+424io 0pf+0w lapw1 (09:44:16) Bus error 0.1u 0.0s 0:00.16 93.7% 0+0k 0+256io 0pf+0w error: command /usr/local/WIEN/lapw1 lapw1.def failed stop error Thanks for you time, Jason Vielma
[Wien] lapw1 problem with PbTiO3
I have been able to many other simulations. The Wien2k I downloaded was the most recent version as of January this year. Has then been any upgrades since then? Jason Quoting Peter Blaha pblaha at theochem.tuwien.ac.at: Have you been able to run any other example successfully ? The problem is most likely not in the compilation, but in the x_lapw script, as case.in1 is modified after the first lapw2 call (thus you can run the first scf iteration, but at the lapw2 step case.in1 gets cut and the second scf cycle fails) You may have downloaded a buggy version, and similar problems were later on discussed (and fixed) on the mailing list. I suggest to upgrade. Am 11.05.2011 17:47, schrieb vielmaj at onid.orst.edu: I am using the 2010 version of Wien2k. The PT.in1 and PT.in1_st are different. The PT.in1 is only printing the first line. I went back and used the setrmt (3%) and I still have the same problem. I installed with the Intel Fortran Compiler 10 and MKL Libraries 9. Also I made the following changes that were mentioned in the hamilt.F file to get Wien to work. /usr/local/WIEN/SRC_lapw1# vim hamilt.F ! in case of older mk/vml you may miss vzcis (IPO Error: unresolved : vzcis_) ! Either upgrade the libraries (ifort+mkl) or: ! Comment the line below and uncomment the other ones. ! Uncomment also all other lines above where help_tmpcos occurs !!_COMPLEX call vzcis(j_end(ihelp),help1,help_exp) !_COMPLEX call vdcos(j_end(ihelp),help1,help_tmpcos) !_COMPLEX call vdsin(j_end(ihelp),help1,help_tmpsin) !_COMPLEX do j = 1, j_end(ihelp) !_COMPLEX help_exp(j) = dcmplx(help_tmpcos(j),help_tmpsin(j)) !_COMPLEX end do !_COMPLEX deallocate( help_tmpcos, help_tmpsin ) !_COMPLEX DOUBLE PRECISION, allocatable :: help_tmpsin(:), help_tmpcos(:) !_COMPLEX allocate( help_tmpcos(HSdim_r), help_tmpsin(HSdim_r) ) Quoting Peter Blaha pblaha at theochem.tuwien.ac.at: Which version of WIEN2k are you using ? Checkout Pt.in1 and compare it with Pt.in1_st The case.in1 file is updated in each scf cycle and somehow it seems that in your version this update failed. PS: Your struct file does NOT have the recommended RMT values. How did you select the RMTs ? setrmt gives something else. Eventually, this could also be the source of your problems and you did not notice some error/warnings occuring before ? Am 11.05.2011 00:18, schrieb vielmaj at onid.orst.edu: I am doing a simple calculation with PbTiO3 and I am having a problem on the second SCF cycle. I get this error. # forrtl: severe (24): end-of-file during read, unit 5, file /home/vielmaj/PT/PT.in1 Image PC Routine Line Source lapw1 00E2926A Unknown Unknown Unknown lapw1 00E2846A Unknown Unknown Unknown lapw1 00DE269A Unknown Unknown Unknown lapw1 00DAA97E Unknown Unknown Unknown lapw1 00DA9F8A Unknown Unknown Unknown lapw1 00DC8E8B Unknown Unknown Unknown lapw1 00447548 inilpw_ 363 inilpw.f lapw1 0044A073 MAIN__ 42 lapw1_tmp_.F lapw1 00413B4E Unknown Unknown Unknown libc.so.6 2B0950FCDC4D Unknown Unknown Unknown lapw1 00413A69 Unknown Unknown Unknown stop error # And this is in the dayfile # lapw1 (15:13:42) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+16io 0pf+0w error: command /usr/local/WIEN/lapw1 lapw1.def failed stop error # Here is my struct file # PT P LATTICE,NONEQUIV.ATOMS: 499_P4mm MODE OF CALC=RELA unit=ang 7.530562 7.530562 7.882051 90.00 90.00 90.00 ATOM -1: X=0. Y=0. Z=0. MULT= 1 ISPLIT=-2 Pb NPT= 781 R0=0.0500 RMT= 3.2500 Z: 82.0 LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0.5000 Y=0.5000 Z=0.5400 MULT= 1 ISPLIT=-2 Ti NPT= 781 R0=0.5000 RMT= 1.8000 Z: 22.0 LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -3: X=0.5000 Y=0.5000 Z=0.1180 MULT= 1 ISPLIT=-2 O NPT= 781 R0=0.0001 RMT= 1.5000 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 -4: X=0.5000 Y=0. Z=0.6210 MULT= 2 ISPLIT= 8 -4: X=0. Y=0.5000 Z=0.6210 O NPT= 781 R0=0.0001 RMT= 1.5000 Z: 8.0 LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 8 NUMBER OF SYMMETRY OPERATIONS -1 0 0 0. 0-1 0 0. 0 0 1 0. 1 -1 0 0 0. 0 1
[Wien] lapw1 problem with PbTiO3
I changed the x_lapw script to the one mentioned in the following forum title severe bug in x_lapw. The PbTiO3 calculations work now. Thanks, Jason Quoting Peter Blaha pblaha at theochem.tuwien.ac.at: Have you been able to run any other example successfully ? The problem is most likely not in the compilation, but in the x_lapw script, as case.in1 is modified after the first lapw2 call (thus you can run the first scf iteration, but at the lapw2 step case.in1 gets cut and the second scf cycle fails) You may have downloaded a buggy version, and similar problems were later on discussed (and fixed) on the mailing list. I suggest to upgrade. Am 11.05.2011 17:47, schrieb vielmaj at onid.orst.edu: I am using the 2010 version of Wien2k. The PT.in1 and PT.in1_st are different. The PT.in1 is only printing the first line. I went back and used the setrmt (3%) and I still have the same problem. I installed with the Intel Fortran Compiler 10 and MKL Libraries 9. Also I made the following changes that were mentioned in the hamilt.F file to get Wien to work. /usr/local/WIEN/SRC_lapw1# vim hamilt.F ! in case of older mk/vml you may miss vzcis (IPO Error: unresolved : vzcis_) ! Either upgrade the libraries (ifort+mkl) or: ! Comment the line below and uncomment the other ones. ! Uncomment also all other lines above where help_tmpcos occurs !!_COMPLEX call vzcis(j_end(ihelp),help1,help_exp) !_COMPLEX call vdcos(j_end(ihelp),help1,help_tmpcos) !_COMPLEX call vdsin(j_end(ihelp),help1,help_tmpsin) !_COMPLEX do j = 1, j_end(ihelp) !_COMPLEX help_exp(j) = dcmplx(help_tmpcos(j),help_tmpsin(j)) !_COMPLEX end do !_COMPLEX deallocate( help_tmpcos, help_tmpsin ) !_COMPLEX DOUBLE PRECISION, allocatable :: help_tmpsin(:), help_tmpcos(:) !_COMPLEX allocate( help_tmpcos(HSdim_r), help_tmpsin(HSdim_r) ) Quoting Peter Blaha pblaha at theochem.tuwien.ac.at: Which version of WIEN2k are you using ? Checkout Pt.in1 and compare it with Pt.in1_st The case.in1 file is updated in each scf cycle and somehow it seems that in your version this update failed. PS: Your struct file does NOT have the recommended RMT values. How did you select the RMTs ? setrmt gives something else. Eventually, this could also be the source of your problems and you did not notice some error/warnings occuring before ? Am 11.05.2011 00:18, schrieb vielmaj at onid.orst.edu: I am doing a simple calculation with PbTiO3 and I am having a problem on the second SCF cycle. I get this error. # forrtl: severe (24): end-of-file during read, unit 5, file /home/vielmaj/PT/PT.in1 Image PC Routine Line Source lapw1 00E2926A Unknown Unknown Unknown lapw1 00E2846A Unknown Unknown Unknown lapw1 00DE269A Unknown Unknown Unknown lapw1 00DAA97E Unknown Unknown Unknown lapw1 00DA9F8A Unknown Unknown Unknown lapw1 00DC8E8B Unknown Unknown Unknown lapw1 00447548 inilpw_ 363 inilpw.f lapw1 0044A073 MAIN__ 42 lapw1_tmp_.F lapw1 00413B4E Unknown Unknown Unknown libc.so.6 2B0950FCDC4D Unknown Unknown Unknown lapw1 00413A69 Unknown Unknown Unknown stop error # And this is in the dayfile # lapw1 (15:13:42) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+16io 0pf+0w error: command /usr/local/WIEN/lapw1 lapw1.def failed stop error # Here is my struct file # PT P LATTICE,NONEQUIV.ATOMS: 499_P4mm MODE OF CALC=RELA unit=ang 7.530562 7.530562 7.882051 90.00 90.00 90.00 ATOM -1: X=0. Y=0. Z=0. MULT= 1 ISPLIT=-2 Pb NPT= 781 R0=0.0500 RMT= 3.2500 Z: 82.0 LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0.5000 Y=0.5000 Z=0.5400 MULT= 1 ISPLIT=-2 Ti NPT= 781 R0=0.5000 RMT= 1.8000 Z: 22.0 LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -3: X=0.5000 Y=0.5000 Z=0.1180 MULT= 1 ISPLIT=-2 O NPT= 781 R0=0.0001 RMT= 1.5000 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 -4: X=0.5000 Y=0. Z=0.6210 MULT= 2 ISPLIT= 8 -4: X=0. Y=0.5000 Z=0.6210 O NPT= 781 R0=0.0001 RMT= 1.5000 Z: 8.0 LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 8 NUMBER OF SYMMETRY OPERATIONS -1 0 0 0. 0-1 0 0. 0 0 1 0. 1 -1 0 0 0. 0 1 0 0. 0 0 1
[Wien] lapw1 problem with PbTiO3
I am using the 2010 version of Wien2k. The PT.in1 and PT.in1_st are different. The PT.in1 is only printing the first line. I went back and used the setrmt (3%) and I still have the same problem. I installed with the Intel Fortran Compiler 10 and MKL Libraries 9. Also I made the following changes that were mentioned in the hamilt.F file to get Wien to work. /usr/local/WIEN/SRC_lapw1# vim hamilt.F ! in case of older mk/vml you may miss vzcis (IPO Error: unresolved : vzcis_) ! Either upgrade the libraries (ifort+mkl) or: ! Comment the line below and uncomment the other ones. ! Uncomment also all other lines above where help_tmpcos occurs !!_COMPLEX call vzcis(j_end(ihelp),help1,help_exp) !_COMPLEX call vdcos(j_end(ihelp),help1,help_tmpcos) !_COMPLEX call vdsin(j_end(ihelp),help1,help_tmpsin) !_COMPLEX do j = 1, j_end(ihelp) !_COMPLEXhelp_exp(j) = dcmplx(help_tmpcos(j),help_tmpsin(j)) !_COMPLEX end do !_COMPLEX deallocate( help_tmpcos, help_tmpsin ) !_COMPLEX DOUBLE PRECISION, allocatable :: help_tmpsin(:), help_tmpcos(:) !_COMPLEX allocate( help_tmpcos(HSdim_r), help_tmpsin(HSdim_r) ) Quoting Peter Blaha pblaha at theochem.tuwien.ac.at: Which version of WIEN2k are you using ? Checkout Pt.in1 and compare it with Pt.in1_st The case.in1 file is updated in each scf cycle and somehow it seems that in your version this update failed. PS: Your struct file does NOT have the recommended RMT values. How did you select the RMTs ? setrmtgives something else. Eventually, this could also be the source of your problems and you did not notice some error/warnings occuring before ? Am 11.05.2011 00:18, schrieb vielmaj at onid.orst.edu: I am doing a simple calculation with PbTiO3 and I am having a problem on the second SCF cycle. I get this error. # forrtl: severe (24): end-of-file during read, unit 5, file /home/vielmaj/PT/PT.in1 Image PC Routine Line Source lapw1 00E2926A Unknown Unknown Unknown lapw1 00E2846A Unknown Unknown Unknown lapw1 00DE269A Unknown Unknown Unknown lapw1 00DAA97E Unknown Unknown Unknown lapw1 00DA9F8A Unknown Unknown Unknown lapw1 00DC8E8B Unknown Unknown Unknown lapw1 00447548 inilpw_ 363 inilpw.f lapw1 0044A073 MAIN__ 42 lapw1_tmp_.F lapw1 00413B4E Unknown Unknown Unknown libc.so.6 2B0950FCDC4D Unknown Unknown Unknown lapw1 00413A69 Unknown Unknown Unknown stop error # And this is in the dayfile # lapw1 (15:13:42) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+16io 0pf+0w error: command /usr/local/WIEN/lapw1 lapw1.def failed stop error # Here is my struct file # PT P LATTICE,NONEQUIV.ATOMS: 499_P4mm MODE OF CALC=RELA unit=ang 7.530562 7.530562 7.882051 90.00 90.00 90.00 ATOM -1: X=0. Y=0. Z=0. MULT= 1 ISPLIT=-2 Pb NPT= 781 R0=0.0500 RMT= 3.2500 Z: 82.0 LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0.5000 Y=0.5000 Z=0.5400 MULT= 1 ISPLIT=-2 Ti NPT= 781 R0=0.5000 RMT= 1.8000 Z: 22.0 LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -3: X=0.5000 Y=0.5000 Z=0.1180 MULT= 1 ISPLIT=-2 O NPT= 781 R0=0.0001 RMT= 1.5000 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 -4: X=0.5000 Y=0. Z=0.6210 MULT= 2 ISPLIT= 8 -4: X=0. Y=0.5000 Z=0.6210 O NPT= 781 R0=0.0001 RMT= 1.5000 Z: 8.0 LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 8 NUMBER OF SYMMETRY OPERATIONS -1 0 0 0. 0-1 0 0. 0 0 1 0. 1 -1 0 0 0. 0 1 0 0. 0 0 1 0. 2 0-1 0 0. -1 0 0 0. 0 0 1 0. 3 0 1 0 0. -1 0 0 0. 0 0 1 0. 4 0-1 0 0. 1 0 0 0. 0 0 1 0. 5 0 1 0 0. 1 0 0 0. 0 0 1 0. 6 1 0 0 0. 0-1 0 0. 0 0 1 0. 7 1 0 0 0. 0 1 0 0. 0 0 1 0. 8 # Thanks, Jason Vielma ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien --
[Wien] lapw1 problem with PbTiO3
I am doing a simple calculation with PbTiO3 and I am having a problem on the second SCF cycle. I get this error. # forrtl: severe (24): end-of-file during read, unit 5, file /home/vielmaj/PT/PT.in1 Image PCRoutineLineSource lapw1 00E2926A Unknown Unknown Unknown lapw1 00E2846A Unknown Unknown Unknown lapw1 00DE269A Unknown Unknown Unknown lapw1 00DAA97E Unknown Unknown Unknown lapw1 00DA9F8A Unknown Unknown Unknown lapw1 00DC8E8B Unknown Unknown Unknown lapw1 00447548 inilpw_ 363 inilpw.f lapw1 0044A073 MAIN__ 42 lapw1_tmp_.F lapw1 00413B4E Unknown Unknown Unknown libc.so.6 2B0950FCDC4D Unknown Unknown Unknown lapw1 00413A69 Unknown Unknown Unknown stop error # And this is in the dayfile # lapw1 (15:13:42) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+16io 0pf+0w error: command /usr/local/WIEN/lapw1 lapw1.def failed stop error # Here is my struct file # PT P LATTICE,NONEQUIV.ATOMS: 499_P4mm MODE OF CALC=RELA unit=ang 7.530562 7.530562 7.882051 90.00 90.00 90.00 ATOM -1: X=0. Y=0. Z=0. MULT= 1 ISPLIT=-2 Pb NPT= 781 R0=0.0500 RMT=3.2500 Z: 82.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0.5000 Y=0.5000 Z=0.5400 MULT= 1 ISPLIT=-2 Ti NPT= 781 R0=0.5000 RMT=1.8000 Z: 22.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -3: X=0.5000 Y=0.5000 Z=0.1180 MULT= 1 ISPLIT=-2 O NPT= 781 R0=0.0001 RMT=1.5000 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 -4: X=0.5000 Y=0. Z=0.6210 MULT= 2 ISPLIT= 8 -4: X=0. Y=0.5000 Z=0.6210 O NPT= 781 R0=0.0001 RMT=1.5000 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 8 NUMBER OF SYMMETRY OPERATIONS -1 0 0 0. 0-1 0 0. 0 0 1 0. 1 -1 0 0 0. 0 1 0 0. 0 0 1 0. 2 0-1 0 0. -1 0 0 0. 0 0 1 0. 3 0 1 0 0. -1 0 0 0. 0 0 1 0. 4 0-1 0 0. 1 0 0 0. 0 0 1 0. 5 0 1 0 0. 1 0 0 0. 0 0 1 0. 6 1 0 0 0. 0-1 0 0. 0 0 1 0. 7 1 0 0 0. 0 1 0 0. 0 0 1 0. 8 # Thanks, Jason Vielma
[Wien] cif2struct error message
I have a problem trying to convert a cif file to a struct file. Here is the contents of my cif file. CIF created by Crystallographica 2 data_BismuthFerrateIII _audit_creation_method'Crystallographica 2' _cell_angle_alpha 59.99 _cell_angle_beta 59.99 _cell_angle_gamma 59.99 _cell_formula_units_Z 2 _cell_length_a5.5 _cell_length_b5.5 _cell_length_c5.5 _cell_volume 117.618 _cgraph_comments 'First principles study of the multiferroics Bi Fe O3. Bi2 Fe Cr O6. and Bi Cr O3: Structure. polarization. and magnetic ordering temperature ' _cgraph_title'Bismuth Ferrate(III)' _chemical_formula_sum'Bi (Fe O3)' _symmetry_space_group_name_H-M 'R 3 c' _symmetry_space_group_name_Hall ' P 3* -2n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'z, x, y' 'y, z, x' 'y+1/2, x+1/2, z+1/2' 'x+1/2, z+1/2, y+1/2' 'z+1/2, y+1/2, x+1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy Bi1 Bi3+ 0 0 0 0 Uiso 1 Fe1 Fe3+ 0.228 0.228 0.228 0 Uiso 1 O1 O2- 0.542 0.942 0.368 0 Uiso 1 _eof End of Crystallographic Information File When I run cif2struct BiFeO3.cif I get the following errors ciftbx warning: BiFeO3R.cif data_BismuthFerrateIII line: 14 Quoted string not closed ciftbx error: BiFeO3R.cif data_BismuthFerrateIII line: 15 Illegal tag/value construction I should note that I was able to convert this cif file for a VASP input, so I know the cif file works. Jason
[Wien] cif2struct error message
Thanks for some hints. I change the cif file to the following below and it works not. --- CIF created by Crystallographica 2 data_BismuthFerrateIII _audit_creation_method'Crystallographica 2' _cell_angle_alpha 59.99 _cell_angle_beta 59.99 _cell_angle_gamma 59.99 _cell_formula_units_Z 2 _cell_length_a5.5 _cell_length_b5.5 _cell_length_c5.5 _cell_volume 117.618 _cgraph_title'Bismuth Ferrate(III)' _chemical_formula_sum'Bi (Fe O3)' _symmetry_space_group_name_H-M 'R 3 c' _symmetry_space_group_name_Hall ' P 3* -2n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'z, x, y' 'y, z, x' 'y+1/2, x+1/2, z+1/2' 'x+1/2, z+1/2, y+1/2' 'z+1/2, y+1/2, x+1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy Bi1 Bi3+ 0 0 0 0 Uiso 1 Fe1 Fe3+ 0.228 0.228 0.228 0 Uiso 1 O1 O2- 0.542 0.942 0.368 0 Uiso 1 End of Crystallographic Information File Quoting Laurence Marks L-marks at northwestern.edu: The CIF dictionary in Wien2k is an old, official (and somewhat strict) version. I suggest editing the ' which look odd to me, maybe also check with standard CIF validation software. On Fri, Apr 1, 2011 at 11:08 AM, vielmaj at onid.orst.edu wrote: I have a problem trying to convert a cif file to a struct file. ?Here is the contents of my cif file. CIF created by Crystallographica 2 data_BismuthFerrateIII _audit_creation_method ? ? ? ? ? ? ? ? ? ?'Crystallographica 2' _cell_angle_alpha ? ? ? ? ? ? ? ? ? ? ? ? 59.99 _cell_angle_beta ? ? ? ? ? ? ? ? ? ? ? ? ?59.99 _cell_angle_gamma ? ? ? ? ? ? ? ? ? ? ? ? 59.99 _cell_formula_units_Z ? ? ? ? ? ? ? ? ? ? 2 _cell_length_a ? ? ? ? ? ? ? ? ? ? ? ? ? ?5.5 _cell_length_b ? ? ? ? ? ? ? ? ? ? ? ? ? ?5.5 _cell_length_c ? ? ? ? ? ? ? ? ? ? ? ? ? ?5.5 _cell_volume ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?117.618 _cgraph_comments ? ? ? ? ? ? ? ? ? ? ? ? 'First principles study of the multiferroics Bi Fe O3. Bi2 ? ? Fe Cr O6. and Bi Cr O3: Structure. polarization. and ? ? magnetic ordering temperature ' _cgraph_title ? ? ? ? ? ? ? ? ? ? ? ? ? ?'Bismuth Ferrate(III)' _chemical_formula_sum ? ? ? ? ? ? ? ? ? ?'Bi (Fe O3)' _symmetry_space_group_name_H-M ? ? ? ? ? 'R 3 c' _symmetry_space_group_name_Hall ? ? ? ? ?' P 3* -2n' loop_ ? ? ? ?_symmetry_equiv_pos_as_xyz ? ? ? ?'x, y, z' ? ? ? ?'z, x, y' ? ? ? ?'y, z, x' ? ? ? ?'y+1/2, x+1/2, z+1/2' ? ? ? ?'x+1/2, z+1/2, y+1/2' ? ? ? ?'z+1/2, y+1/2, x+1/2' loop_ ? ? ? ?_atom_site_label ? ? ? ?_atom_site_type_symbol ? ? ? ?_atom_site_fract_x ? ? ? ?_atom_site_fract_y ? ? ? ?_atom_site_fract_z ? ? ? ?_atom_site_U_iso_or_equiv ? ? ? ?_atom_site_thermal_displace_type ? ? ? ?_atom_site_occupancy ? ? ? ?Bi1 Bi3+ 0 0 0 0 Uiso 1 ? ? ? ?Fe1 Fe3+ 0.228 0.228 0.228 0 Uiso 1 ? ? ? ?O1 O2- 0.542 0.942 0.368 0 Uiso 1 _eof End of Crystallographic Information File When I run cif2struct BiFeO3.cif I get the following errors ?ciftbx warning: BiFeO3R.cif data_BismuthFerrateIII line: ? ? 14 ?Quoted string not closed ?ciftbx error: BiFeO3R.cif data_BismuthFerrateIII line: ? ? 15 ?Illegal tag/value construction I should note that I was able to convert this cif file for a VASP input, so I know the cif file works. Jason ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Chair, Commission on Electron Crystallography of IUCR www.numis.northwestern.edu/ Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gy?rgi ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] Ifort 12 dosplot
Here is the bug report message I sent to the mailing list: Jason - I have Wien2k 10 installed a Debian Linux (Squeeze) server. It uses gnupot 4.4.0). dosplot and rhoplot will not work on w2web and will give the following error in the xterm: set data style lines ^ :dos2, line 2: Unrecognized option. See 'help set'. This can be fixed by going into the files dosplot_lapw dosplot2_lapw rhoplot_lapw and changing set data style lines to set style data lines I hope with helps some people out. Jason Vielma --- Quoting eitel at iflysib.unlp.edu.ar: dear wien users I have compiled the wien2k with the ifort-12 on ubuntu distribution, the self consistency cicle is working without problem, but the dosplot give an error during the execution: Showing total DOS Press RETURN to continue set data style lines ^ :dos2, line 2: Unrecognized option. See 'help set'. . anybody knows which can be the problem, or which can be the solution?? best wishes Eitel This message was sent using IMP, the Internet Messaging Program. -- This message has been scanned for viruses and dangerous content by MailScanner, and is believed to be clean. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] Wien2k compilation with gfortran compiler
I had the same problem while trying to compile with the gfortran compiler on Ubuntu 10.04, 10.10, and Debian Lenny. When I compile it, I do not get in errors, but I do get warnings like this: --- Warning: Deleted feature: GOTO at (1) jumps to END of construct at (2) --- assign 2021 to iform1 1 Warning: Deleted feature: ASSIGN statement at (1) init.f:264.17: READ(9,iform1) (CLM(I,L,JATOM),I=1,JRJ) --- clmcopy.f:206.29: WRITE(18,IFORM1) (CLMNEW(J,LM2,JATO,1),J=1,JRI(JATO)) 1 Warning: Deleted feature: ASSIGNED variable in FORMAT tag at (1) --- main.frc_tmp_.f:667.20: WRITE(2,IFORM)IEABS,E 1 Warning: Deleted feature: ASSIGNED variable in FORMAT tag at (1) --- I didn't install the goto library and I just used the regular blas and lapack libraries. I got everything to work with our old Intel compilers and mkl libraries, by finding an old libstdc++5 from a previous distribution of Debian. I would especially like to hear the explanation for these errors. Jason Vielma Quoting bobli rekharam swetarekharam at gmail.com: Dear Users I am using Wien2k_10.0. I compiled this in my machines ubuntu 9.04 using gfortran compiler. After compilation I am not getting error in compile.msg. But when i am running 'x tetra' for DOS i am getting following error Segmentation fault 0.090u 0.000s 0:00.09 100.0%0+0k 0+0io 0pf+0w error: command WIEN2k/tetra tetra.def failed and for MBJ( modified Becke John potential) I am getting this error STOP LAPW0 END At line 1653 of file lapw0.F (unit = 11, file = 'CsCaF3.r2v') Fortran runtime error: Constant string in input format (1X,,I10) ^ For compiling the code i am using the copiler option --- R_LIBS = -llapack_lapw -lblas_lapw -lblas -llapack Can you help me to remove this error Swetarekha Ram, Research Scholar, . -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] ZnO calculation failed in lapw1
I am running Wien2K 10 on a Debian system, with the Intel 10 compilers and mkl 9 library. I am trying to do a simple SCF calculation with ZnO. On the second run of the SCF I get this in the STDOUT. * hup: Command not found. Invalid null command. LAPW0 END Invalid null command. LAPW1 END Invalid null command. LAPW2 END Invalid null command. CORE END Invalid null command. MIXER END ec cc and fc_conv 0 1 1 in cycle 2ETEST: .01574455 CTEST: .6980356 hup: Command not found. Invalid null command. LAPW0 END Invalid null command. forrtl: severe (24): end-of-file during read, unit 5, file /home/vielmaj/ZnO/ZnO.in1 Image PCRoutineLineSource lapw1 00E2926A Unknown Unknown Unknown lapw1 00E2846A Unknown Unknown Unknown lapw1 00DE269A Unknown Unknown Unknown lapw1 00DAA97E Unknown Unknown Unknown lapw1 00DA9F8A Unknown Unknown Unknown lapw1 00DC8E8B Unknown Unknown Unknown lapw1 00447548 inilpw_ 363 inilpw.f lapw1 0044A073 MAIN__ 42 lapw1_tmp_.F lapw1 00413B4E Unknown Unknown Unknown libc.so.6 2AC6DB9C1C4D Unknown Unknown Unknown lapw1 00413A69 Unknown Unknown Unknown stop error *** In the dayfile I get this *** Calculating ZnO in /home/vielmaj/ZnO on wngr403-unix2 with PID 19403 using WIEN2k_10.1 (Release 7/6/2010) in /usr/local/WIEN start (Thu Feb 17 10:50:11 PST 2011) with lapw0 (40/99 to go) cycle 1 (Thu Feb 17 10:50:11 PST 2011) (40/99 to go) lapw0 (10:50:11) 4.0u 0.0s 0:04.22 96.9% 0+0k 32+968io 0pf+0w lapw1 -c (10:50:16) 19.6u 0.2s 0:20.05 99.4% 0+0k 704+23432io 7pf+0w lapw2 -c(10:50:36) 5.3u 0.2s 0:05.75 97.3% 0+0k 4976+1048io 22pf+0w lcore (10:50:41) 0.0u 0.0s 0:00.07 28.5% 0+0k 48+240io 0pf+0w mixer (10:50:42) 0.0u 0.0s 0:00.09 77.7% 0+0k 112+1552io 0pf+0w :ENERGY convergence: 0 0.0001 .01574455 :CHARGE convergence: 0 0. .6980356 ec cc and fc_conv 0 1 1 cycle 2 (Thu Feb 17 10:50:42 PST 2011) (39/98 to go) lapw0 (10:50:42) 3.9u 0.0s 0:04.11 98.2% 0+0k 0+984io 0pf+0w lapw1 (10:50:46) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+16io 0pf+0w error: command /usr/local/WIEN/lapw1 lapw1.def failed stop error *** I should also note that during the install I had to change the following lines in the SRC_lapw1/hamilt.F file *** ! in case of older mk/vml you may miss vzcis (IPO Error: unresolved : vzcis_) ! Either upgrade the libraries (ifort+mkl) or: ! Comment the line below and uncomment the other ones. ! Uncomment also all other lines above where help_tmpcos occurs !!_COMPLEX call vzcis(j_end(ihelp),help1,help_exp) !_COMPLEX call vdcos(j_end(ihelp),help1,help_tmpcos) !_COMPLEX call vdsin(j_end(ihelp),help1,help_tmpsin) !_COMPLEX do j = 1, j_end(ihelp) !_COMPLEXhelp_exp(j) = dcmplx(help_tmpcos(j),help_tmpsin(j)) !_COMPLEX end do !_COMPLEX deallocate( help_tmpcos, help_tmpsin ) !_COMPLEX DOUBLE PRECISION, allocatable :: help_tmpsin(:), help_tmpcos(:) !_COMPLEX allocate( help_tmpcos(HSdim_r), help_tmpsin(HSdim_r) ) *** Thanks, Jason Vielma
[Wien] ZnO calculation failed in lapw1
I figured out the error. In the fourth line of my ZnO.struct file read 6.127815 6.127815 9.816749 90.00 90.00120.00 and I changed it to 6.127815 6.127815 9.816749 90.00 90.00 120.00 Jason Vielma Quoting vielmaj at onid.orst.edu: I am running Wien2K 10 on a Debian system, with the Intel 10 compilers and mkl 9 library. I am trying to do a simple SCF calculation with ZnO. On the second run of the SCF I get this in the STDOUT. * hup: Command not found. Invalid null command. LAPW0 END Invalid null command. LAPW1 END Invalid null command. LAPW2 END Invalid null command. CORE END Invalid null command. MIXER END ec cc and fc_conv 0 1 1 in cycle 2ETEST: .01574455 CTEST: .6980356 hup: Command not found. Invalid null command. LAPW0 END Invalid null command. forrtl: severe (24): end-of-file during read, unit 5, file /home/vielmaj/ZnO/ZnO.in1 Image PCRoutineLineSource lapw1 00E2926A Unknown Unknown Unknown lapw1 00E2846A Unknown Unknown Unknown lapw1 00DE269A Unknown Unknown Unknown lapw1 00DAA97E Unknown Unknown Unknown lapw1 00DA9F8A Unknown Unknown Unknown lapw1 00DC8E8B Unknown Unknown Unknown lapw1 00447548 inilpw_ 363 inilpw.f lapw1 0044A073 MAIN__ 42 lapw1_tmp_.F lapw1 00413B4E Unknown Unknown Unknown libc.so.6 2AC6DB9C1C4D Unknown Unknown Unknown lapw1 00413A69 Unknown Unknown Unknown stop error *** In the dayfile I get this *** Calculating ZnO in /home/vielmaj/ZnO on wngr403-unix2 with PID 19403 using WIEN2k_10.1 (Release 7/6/2010) in /usr/local/WIEN start (Thu Feb 17 10:50:11 PST 2011) with lapw0 (40/99 to go) cycle 1 (Thu Feb 17 10:50:11 PST 2011) (40/99 to go) lapw0 (10:50:11) 4.0u 0.0s 0:04.22 96.9% 0+0k 32+968io 0pf+0w lapw1 -c (10:50:16) 19.6u 0.2s 0:20.05 99.4% 0+0k 704+23432io 7pf+0w lapw2 -c(10:50:36) 5.3u 0.2s 0:05.75 97.3% 0+0k 4976+1048io 22pf+0w lcore (10:50:41) 0.0u 0.0s 0:00.07 28.5% 0+0k 48+240io 0pf+0w mixer (10:50:42) 0.0u 0.0s 0:00.09 77.7% 0+0k 112+1552io 0pf+0w :ENERGY convergence: 0 0.0001 .01574455 :CHARGE convergence: 0 0. .6980356 ec cc and fc_conv 0 1 1 cycle 2 (Thu Feb 17 10:50:42 PST 2011) (39/98 to go) lapw0 (10:50:42) 3.9u 0.0s 0:04.11 98.2% 0+0k 0+984io 0pf+0w lapw1 (10:50:46) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+16io 0pf+0w error: command /usr/local/WIEN/lapw1 lapw1.def failed stop error *** I should also note that during the install I had to change the following lines in the SRC_lapw1/hamilt.F file *** ! in case of older mk/vml you may miss vzcis (IPO Error: unresolved : vzcis_) ! Either upgrade the libraries (ifort+mkl) or: ! Comment the line below and uncomment the other ones. ! Uncomment also all other lines above where help_tmpcos occurs !!_COMPLEX call vzcis(j_end(ihelp),help1,help_exp) !_COMPLEX call vdcos(j_end(ihelp),help1,help_tmpcos) !_COMPLEX call vdsin(j_end(ihelp),help1,help_tmpsin) !_COMPLEX do j = 1, j_end(ihelp) !_COMPLEXhelp_exp(j) = dcmplx(help_tmpcos(j),help_tmpsin(j)) !_COMPLEX end do !_COMPLEX deallocate( help_tmpcos, help_tmpsin ) !_COMPLEX DOUBLE PRECISION, allocatable :: help_tmpsin(:), help_tmpcos(:) !_COMPLEX allocate( help_tmpcos(HSdim_r), help_tmpsin(HSdim_r) ) *** Thanks, Jason Vielma ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] Wien2k 10 with Gnuplot 4.4.0
I have Wien2k 10 installed a Debian Linux (Squeeze) server. It uses gnupot 4.4.0). dosplot and rhoplot will not work on w2web and will give the following error in the xterm: set data style lines ^ :dos2, line 2: Unrecognized option. See 'help set'. This can be fixed by going into the files dosplot_lapw dosplot2_lapw rhoplot_lapw and changing set data style lines to set style data lines I hope with helps some people out. Jason Vielma
