[Wien] Fwd: Error in Nearest neighbor program when running TiC example
As was mentioned in another email, most likely Fedora 9 has a buggy csh. Either try to install a good csh, or try using /bin/tcsh in the first line of all $WIENROOT/*_lapw Apparently, the other user could solve his problem using Fedora 8 Itsuhiro Fujii schrieb: > 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 90.00 90.00 90.00 > ATOM 1: X=0. Y=0. Z=0. > MULT= 1 ISPLIT= 2 > Ti1NPT= 781 R0=0.5000 RMT=2.1600 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 2: X=0.5000 Y=0. Z=0. > MULT= 1 ISPLIT= 2 > C 1NPT= 781 R0=0.0001 RMT=1.9100 Z: 6.0 > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 > 48 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. > > > 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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] Fwd: Error in Nearest neighbor program when running TiC example
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 90.00 90.00 90.00 > ATOM 1: X=0. Y=0. Z=0. > MULT= 1 ISPLIT= 2 > Ti1NPT= 781 R0=0.5000 RMT=2.1600 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 2: X=0.5000 Y=0. Z=0. > MULT= 1 ISPLIT= 2 > C 1NPT= 781 R0=0.0001 RMT=1.9100 Z: 6.0 > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 > 48 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. > > > 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
[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 90.00 90.00 90.00 ATOM 1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 2 Ti1NPT= 781 R0=0.5000 RMT=2.1600 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 2: X=0.5000 Y=0. Z=0. MULT= 1 ISPLIT= 2 C 1NPT= 781 R0=0.0001 RMT=1.9100 Z: 6.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 48 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. 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
