[Wien] help
Dear Blaha sir,I want to optimize the structure but the calculation stops and displays the following message. how I can solve this problems: ** Error in Parallel LAPW1 ** LAPW1 STOPPED at ن يون 27 13:07:33 WET 2016 ** check ERROR FILES! 'SELECT' - no energy limits found for atom 1 L= 1 'SELECT' - E-bottom -1.92726 E-top -200.0 'SELECT' - no energy limits found for atom 1 L= 1 'SELECT' - E-bottom -1.92726 E-top -200.0 thank you. -- Adil ES-SMAIRI PhD Student at university of Sultan Moulay Slimane Departement of physic-Beni Mellal Tel: +212 673 445 992 - ___ 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] help
Deaar all user of wien2k,i have a question concerning when i increase the lattice parameters c from 6 A to 20 the calcul can' doing.and gives this messages "error: command /home/adil/softwars/WIEN2k/lapw2cpara -c lapw2.def failed 2.9u 0.1s 0:02.49 122.4% 0+0k 0+6408io 0pf+0w ** LAPW2 crashed! adil-HP-Z400-Workstation user=2.6wallclock=1.93 Summary of lapw2para: adil-HP-Z400-Workstation 0.4u 0.0s 0:00.47 100.0% 0+0k 0+792io 0pf+0w adil-HP-Z400-Workstation 0.7u 0.0s 0:00.48 160.4% 0+0k 0+792io 0pf+0w adil-HP-Z400-Workstation 0.5u 0.0s 0:00.24 220.8% 0+0k 0+792io 0pf+0w adil-HP-Z400-Workstation 0.3u 0.0s 0:00.24 158.3% 0+0k 0+800io 0pf+0w adil-HP-Z400-Workstation 0.3u 0.0s 0:00.25 144.0% 0+0k 0+792io 0pf+0w adil-HP-Z400-Workstation 0.4u 0.0s 0:00.25 160.0% 0+0k 0+1232io 0pf+0w > lapw2 -p -c (22:14:23) running LAPW2 in parallel mode 10.4u 0.4s 0:05.26 207.7% 0+0k 0+16008io 0pf+0w adil-HP-Z400-Workstation k=10user=10.2 wallclock=11.14 Summary of lapw1para: adil-HP-Z400-Workstation(1) 1.3u 0.0s 0:00.94 144.6% 0+0k 0+1376io 0pf+0w adil-HP-Z400-Workstation(1) 1.2u 0.0s 0:00.93 136.5% 0+0k 0+1408io 0pf+0w adil-HP-Z400-Workstation(2) 1.7u 0.1s 0:02.30 82.1% 0+0k 0+2800io 0pf+0w adil-HP-Z400-Workstation(2) 2.0u 0.1s 0:02.41 87.9% 0+0k 0+2864io 0pf+0w adil-HP-Z400-Workstation(2) 1.8u 0.0s 0:02.19 88.1% 0+0k 0+2840io 0pf+0w adil-HP-Z400-Workstation(2) 2.2u 0.0s 0:02.37 96.2% 0+0k 0+3840io 0pf+0w 4 number_of_parallel_jobs running LAPW1 in parallel mode (using .machines) -> starting parallel LAPW1 jobs at ر يون 1 22:14:17 WEST 2016 > lapw1 -p -c (22:14:17) starting parallel lapw1 at ر يون 1 > 22:14:17 WEST 2016 3.4u 0.0s 0:03.51 99.1% 0+0k 0+1344io 0pf+0w running lapw0 in single mode .machine0 : processors > lapw0 -p(22:14:14) starting parallel lapw0 at ر يون 1 22:14:14 > WEST 2016 cycle 1 (ر يون 1 22:14:14 WEST 2016) (400/99 to go)" how to solve this problems.and thank you -- -------- Adil ES-SMAIRI PhD Student at university of Sultan Moulay Slimane Departement of physic-Beni Mellal Tel: +212 673 445 992 - ___ 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] Optimisation 4D
Dear,all users of wien2k when i run the optimisation 4D it gives a erreur number of structures: 15, 81 (3x3x3x3), 256 (4x4x4x4) You must enter a proper value. Do it again. number of structures: 15, 81 (3x3x3x3), 256 (4x4x4x4) You must enter a proper value. Do it again. number of structures: 15, 81 (3x3x3x3), 256 (4x4x4x4) forrtl: severe (24): end-of-file during read, unit -4, file /proc/20541/fd/0 Image PCRoutineLine Source optimize 00426EAA Unknown Unknown Unknown optimize 00424AA7 Unknown Unknown Unknown optimize 00403BA7 abc_ 124 optimize.f optimize 004033E3 MAIN__ 79 optimize.f optimize 00402786 Unknown Unknown Unknown libc.so.6 2AB546992A40 Unknown Unknown Unknown optimize 00402669 Unknown Unknown Unknown 0.0u 0.0s 0:00.01 0.0% 0+0k 1752+0io 9pf+0w error: command /home/adil/softwars/WIEN2k/optimize upoptimize.def failed how to resolve this problems.i have a structure monoclinique wit a element anteferomagnetique. cordially -- Adil ES-SMAIRI PhD Student at university of Sultan Moulay Slimane Departement of physic-Beni Mellal Tel: +212 673 445 992 - ___ 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] optimisation 4 D
Dear,Dr Blaha. I have a question concerning the 4D optimization in wien2k it is run under WIEN2k 2014 if yes what is the procedure. Cordially -- Adil ES-SMAIRI PhD Student at university of Sultan Moulay Slimane Departement of physic-Beni Mellal Tel: +212 673 445 992 - ___ 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] Problem with energy band gap
Dear, Dr Blaha CuO is supposed to a semiconductor which have a direct band gap but,when I do the calcul with GGA+U and MBJ the calcul show that CuO is a metallic element.how to solve this problem. cordially -- Adil ES-SMAIRI PhD Student at university of Sultan Moulay Slimane Departement of physic-Beni Mellal Tel: +212 673 445 992 - ___ 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
