[Wien] Error in Nearest neighbor program when running TiC example
Dear all 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 ** ?? ?Fujii Itsuhiro? ? ?? ?755-8633???1978-5 TEL0836-31-6287?FAX0836-31-6153 email: 27323u at ube-ind.co.jp HP: http://www.ube-ind.co.jp **
[Wien] possible orb bug?
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[Wien] Error in Nearest neighbor program when running TiC example
I tried changing /bin/csh to /bin/tcsh in all *_lapw scripts but that did not correct the error. Should I try compiling with a different version of ifort and/or mkl? Date: Tue, 15 Jul 2008 14:07:47 +0200 From: pblaha at theochem.tuwien.ac.at To: wien at zeus.theochem.tuwien.ac.at Subject: Re: [Wien] Error in Nearest neighbor program when running TiC example Only a vague idea: Maybe your csh shell is not ok. Please edit in $WIENROOT the file x_lapw and replace /bin/csh by /bin/tcsh If this works, you should maybe do this change in all *_lapw scripts (or install a proper csh, eventually simply copying tcsh over csh). John Bevington schrieb: 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 -- 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 mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien _ The i?m Talkaton. Can 30-days of conversation change the world? http://www.imtalkathon.com/?source=EML_WLH_Talkathon_ChangeWorld
