[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
