I could not get wien2k to run on Fedora 9 (I think the wien c-scrips are not compatible with csh in Fedora 9). I removed Fedora 9 and installed Fedora 8, ifort 10.1.015 and MKL 10.0.3.020. Everything seems to be working now. I hope this helps.
- John Bevington ---------------------------------------- > From: 27323u at ube-ind.co.jp > Date: Fri, 18 Jul 2008 10:46:47 +0900 > To: wien at zeus.theochem.tuwien.ac.at > Subject: [Wien] Fwd: Error in Nearest neighbor program when running TiC > example > > Dear all > > I was in the torouble that were written at the end of this mail. > I was running wien version 08_2 on a machine of DELL PRECISION T5400 with > operating system Fedora9, fortran compiler > Intel Fortran 10.1.015 and math libraries Intel MKL 10.0.1.014. in trouble. > I followed the User's guide correctly, but couldn't escape from that. > Then I tried other Linux system of openSUSE, and succeeded the StructGen > working correctly, > but I don't make clear the couse of my trouble. > > "I am now also tryed to run TiC example, and got the same error. > Then I tryed putting only the TiC.struct file, added to WIEN2k program, in > the working directry, > and I run StructGen. > Then the TiC.struct file changed to strange form... > > TiC > F LATTICE,NONEQUIV.ATOMS: 2225_Fm-3m > MODE OF CALC=RELA unit=ang > 8.442749 8.442749 8.442749 90.000000 90.000000 90.000000 > ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000 > MULT= 1 ISPLIT= 2 > Ti1 NPT= 781 R0=0.00005000 RMT= 2.1600 Z: 22.0 > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > ATOM 2: X=0.50000000 Y=0.00000000 Z=0.00000000 > MULT= 1 ISPLIT= 2 > C 1 NPT= 781 R0=0.00010000 RMT= 1.9100 Z: 6.0 > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > 48 NUMBER OF SYMMETRY OPERATIONS > 1 0 0 0.00000000 > 0 1 0 0.00000000 > 0 0 1 0.00000000 > 1 > -1 0 0 0.00000000 > 0-1 0 0.00000000 > 0 0 1 0.00000000 > ................ > > And I also get the TiC.inst file that differing to original one, > > Ti 1 > Ar 2 > 3, 2,2.0 N > 3, 2,0.0 N > 4,-1,1.0 N > 4,-1,1.0 N > C 1 > He 3 > 2,-1,1.0 N > 2,-1,1.0 N > 2, 1,1.0 N > 2, 1,0.0 N > 2,-2,1.0 N > 2,-2,0.0 N > **** End of Input > **** End of Input" > > > John Bevington ????????: >> >>After compiling wien2k, I tired to run the TiC example as per the Quick Start >>instructions in the UG. I can generate a > structure file using StuctGen and view the TiC structure with XCRYSDEN. > However, when I try to run nn (nearest > neighbors) under initialize calc I get the following error: >> >>Commandline: x nn >>Program input is: "2 " >> >>argv1: Subscript out of range. >> >>I've searched the mailing list, checked and re-checked the users guide and >>found nothing. Am I missing something > simple? Please help... >> >>- Thanks >> >>P.S. My system info: >> >>Dell workstation T7400 (w/dual Xeon quad core processors) >>Fedora 9 >>Intel fortran compiler 10.1.015 >>Intel MKL 10.0.3.020 >>wien2k v8.2 >>_________________________________________________________________ >>Making the world a better place one message at a time. >>http://www.imtalkathon.com/?source=EML_WLH_Talkathon_BetterPlace >>_______________________________________________ >>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 _________________________________________________________________ Stay in touch when you're away with Windows Live Messenger. http://www.windowslive.com/messenger/overview.html?ocid=TXT_TAGLM_WL_messenger2_072008
