Hi Sorry for the minimum info. I tried 3-D and got the following: Commandline: x optimize -up Program input is: "6 16 1.0 "
Invalid null command. ?******************************************** ? ?GENERATES STRUCT-FILES AND optimize.job ?PLEASE CHOOSE ONE OF THE FOLLOWING FEATURES: ? ?[1] ?VARY VOLUME with CONSTANT RATIO A:B:C ?[2] ?VARY C/A RATIO with CONSTANT VOLUME (tetr and hex lattices) ?[3] ?VARY C/A RATIO with CONSTANT VOLUME and B/A (orthorh lattice) ?[4] ?VARY B/A RATIO with CONSTANT VOLUME and C/A (orthorh lattice) ?[5] ?VARY A and C (2D-case) (tetragonal or hexagonal lattice) ?[6] ?VARY A, B and C (3D-case) (orthorhombic lattice) ?[7] ?VARY A, B, C and Gamma (4D-case) (monoclinic lattice) ?[8] ?VARY C/A RATIO and VOLUME (2D-case) (tetr and hex lattices) ? ?******************************************** ? *************************************************** Using ? U2Fe3Si5_SP_Latpara_initial.struct ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?as template. *************************************************** ?number of structures: 10, 27 (3x3x3), 64 (4x4x4), 125 (5x5x5) ?You must enter a proper value. Do it again. ?number of structures: 10, 27 (3x3x3), 64 (4x4x4), 125 (5x5x5) ?You must enter a proper value. Do it again. ?number of structures: 10, 27 (3x3x3), 64 (4x4x4), 125 (5x5x5) forrtl: severe (24): end-of-file during read, unit -4, file stdin Image ? ? ? ? ? ? ?PC ? ? ? ? ? ? ? ?Routine ? ? ? ? ? ?Line ? ? ? ?Source ? ? ? ? ? ?? optimize ? ? ? ? ? 000000000049352D ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown optimize ? ? ? ? ? 0000000000492035 ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown optimize ? ? ? ? ? 0000000000442CD0 ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown optimize ? ? ? ? ? 000000000040A6EA ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown optimize ? ? ? ? ? 0000000000409EE0 ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown optimize ? ? ? ? ? 000000000042633B ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown optimize ? ? ? ? ? 0000000000423E8A ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown optimize ? ? ? ? ? 0000000000404651 ?abc_ ? ? ? ? ? ? ? ? ? ? ?135 ?optimize.f optimize ? ? ? ? ? 0000000000404066 ?MAIN__ ? ? ? ? ? ? ? ? ? ? 79 ?optimize.f optimize ? ? ? ? ? 000000000040340C ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown libc.so.6 ? ? ? ? ?00002AC9A9147C4D ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown optimize ? ? ? ? ? 0000000000403309 ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown 0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w error: command ? /home/victor/wien2k/optimize upoptimize.def ? failed ----- Original Message ----- From: Peter Blaha <pbl...@theochem.tuwien.ac.at> Date: Friday, September 16, 2011 11:26 Subject: Re: [Wien] 4-D optimization To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> > If you want to optimize only a,b,c, it is NOT a 4D case, but a > 3D? (option 6, not 7). > > Then: nobody can help you, when you provide us just with: > > error: command ....optimize upoptimize.def failed) > > Once you "click" on the button, what screen do you get ? > Do you see something like: > > Commandline: x optimize (-up) > Program input is: "6 27 1.0 " > > Check these two lines! it will tell you that you selected Option > 6, using 27 cases and 1% changes > > and then a list similar as: > > number of structures: 10, 27 (3x3x3), 64 (4x4x4), 125 (5x5x5) > ? PLEASE enter a percentage change of a > ? Rutil_exp_abc___1.0.struct > > ?? 8.595181? 8.595181? 5.536080 90.000000 > ? Rutil_exp_abc___2.0.struct > > and so on.... > > > Am 16.09.2011 10:08, schrieb Viktor Zano: > > Hello > > - I am running wien version 10.1 on a Intel machine (quad- > core) with operating system ubunto 10.04 LTS (the Lucid lynx). > > - The purpose of my calculations is to get optimize the cell > parameters of monoclinic (only A,B, C and not gama). > > - In fact I can't run even 4-D optimization (puting 15 or 81 > number of structure getting me "error: command ....optimize > upoptimize.def failed). I tried every option to put the > > percentange and the number: > > say +/- 3% in every parameter (A,B,C) > > What shell I do? > > > > > > > > _____________________________ > > Victor Y. Zenou > > PhD student > > Department of Materials Engineering > > BGU > > > > ? > > > > > > _______________________________________________ > > 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.at??? WWW: > 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 > _____________________________ Victor Y. Zenou PhD student Department of Materials Engineering BGU? -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110916/b1f94884/attachment.htm>
