Re: [Wien] lapwdm error in runsp_c_lapw -so -orb
Please note, we do not recommend to use -orbdu . Did you run initso_lapw (with spin-polarization !!) and accepted eventually the newly generated struct file ??? SO + spin-plo. may lower symmetry. (The "ipass" message indicates to me that you still have very high symmetry) Am 02.11.2013 02:48, schrieb Gavin Abo: In the case.outputdmup file that I received from you, you have: symm. operation2 so-det= 0.000E+000 The "stop error" here is because it was caught by the following check statement in SRC_lapwdm/sym.f: if (abs(1.-abs(det(i))).gt.1d-2) then write(6,*)'symm. operation ',i,' so-det=',det(i) STOP end if I don't know the reasoning behind the check that might give insight into a solution. Maybe someone else more familiar with the so-det will comment. On 11/1/2013 5:19 AM, inukai manabu wrote: Dear users, I have encountered an error, when I run a calculation with the following command: - runsp_c_lapw -so -orb -i 1 -NI - runsp_c_lapw -so -orbdu -i 1 -NI - > stop error > lapwdm -up -so -c (20:24:07) 0.013u 0.003s 0:00.01 100.0% 0+0k 0+32io 0pf+0w 293.138u 7.564s 1:32.55 324.8% 0+0k 0+18760io 0pf+0w 0.4166282726986301583.858271652641584.10827166790 > lapw2 -c -up -so (20:22:35) WARNING: EF not accurate, new emin,emax,NE-min,NE-max 0.416628272687763 > lapwso -up -c -orb (20:17:07) 489.129u 23.690s 5:27.07 156.7% 0+0k 0+3635432io 0pf+0w copy Cd6Yb.vectorup to Cd6Yb.vectordn 228.674u 12.790s 1:37.37 247.9% 0+0k 0+1364784io 0pf+0w > lapw1 -c -up(20:15:25) IPASS set to 1 in lopw.f > lapw0(20:14:20) 64.412u 0.525s 1:05.15 99.6% 0+0k 0+29200io 0pf+0w I use WIEN2k ver. 12 on CentOS 6 x86_64. Best Regards, M. Inukai ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at - ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] lapwdm error in runsp_c_lapw -so -orb
In the case.outputdmup file that I received from you, you have: symm. operation2 so-det= 0.000E+000 The "stop error" here is because it was caught by the following check statement in SRC_lapwdm/sym.f: if (abs(1.-abs(det(i))).gt.1d-2) then write(6,*)'symm. operation ',i,' so-det=',det(i) STOP end if I don't know the reasoning behind the check that might give insight into a solution. Maybe someone else more familiar with the so-det will comment. On 11/1/2013 5:19 AM, inukai manabu wrote: Dear users, I have encountered an error, when I run a calculation with the following command: - runsp_c_lapw -so -orb -i 1 -NI - runsp_c_lapw -so -orbdu -i 1 -NI - > stop error > lapwdm -up -so -c (20:24:07) 0.013u 0.003s 0:00.01 100.0% 0+0k 0+32io 0pf+0w 293.138u 7.564s 1:32.55 324.8% 0+0k 0+18760io 0pf+0w 0.4166282726986301583.858271652641584.10827166790 > lapw2 -c -up -so (20:22:35) WARNING: EF not accurate, new emin,emax,NE-min,NE-max 0.416628272687763 > lapwso -up -c -orb (20:17:07) 489.129u 23.690s 5:27.07 156.7% 0+0k 0+3635432io 0pf+0w copy Cd6Yb.vectorup to Cd6Yb.vectordn 228.674u 12.790s 1:37.37 247.9% 0+0k 0+1364784io 0pf+0w > lapw1 -c -up(20:15:25) IPASS set to 1 in lopw.f > lapw0(20:14:20) 64.412u 0.525s 1:05.15 99.6% 0+0k 0+29200io 0pf+0w I use WIEN2k ver. 12 on CentOS 6 x86_64. Best Regards, M. Inukai ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] lapwdm error in runsp_c_lapw -so -orb
Dear users, I have encountered an error, when I run a calculation with the following command: - runsp_c_lapw -so -orb -i 1 -NI - runsp_c_lapw -so -orbdu -i 1 -NI - > stop error > lapwdm -up -so -c (20:24:07) 0.013u 0.003s 0:00.01 100.0% 0+0k 0+32io > 0pf+0w 293.138u 7.564s 1:32.55 324.8% 0+0k 0+18760io 0pf+0w 0.4166282726986301583.858271652641584.10827166790 > lapw2 -c -up -so(20:22:35) WARNING: EF not accurate, new > emin,emax,NE-min,NE-max 0.416628272687763 > lapwso -up -c -orb (20:17:07) 489.129u 23.690s 5:27.07 156.7% 0+0k > 0+3635432io 0pf+0w copy Cd6Yb.vectorup to Cd6Yb.vectordn 228.674u 12.790s 1:37.37 247.9% 0+0k 0+1364784io 0pf+0w > lapw1 -c -up (20:15:25) IPASS set to 1 in lopw.f > lapw0 (20:14:20) 64.412u 0.525s 1:05.15 99.6% 0+0k 0+29200io 0pf+0w I use WIEN2k ver. 12 on CentOS 6 x86_64. Best Regards, M. Inukai ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
