[Wien] lapw0 cpu time
Dear Wien2k Communoty, i 'm doing calculation for large nanowire structure ( ~ 350 atoms) cpu time calculation for lapw0 is 4 * less fast than lapw1? there is a mean to reduce it ? 1:compute-1 1:compute-1 1:compute-1 1:compute-1 1:compute-1 1:compute-1 1:compute-1 1:compute-1 granularity:1 extrafine:1 start (Tue Nov 5 09:33:46 CET 2013) with lapw0 (40/99 to go) cycle 1 (Tue Nov 5 09:33:46 CET 2013) (40/99 to go) lapw0 (09:33:46) 76361.156u 871.920s 21:38:34.84 99.1%0+0k 0+0io 151000pf+0w lapw1 -c(07:12:21) 20041.500u 69.663s 5:35:49.96 99.8% 0+0k 0+0io 163pf+0w lapw2-c (12:48:12) WARNING: EF not accurate, new emin,emax,NE-min,NE-max -0.440243565733419 -0.440243559860867935.89735308936.05624997 3777.368u 426.339s 1:10:07.17 99.9% 0+0k 0+0io 10pf+0w lcore (13:58:19) 10.514u 4.378s 0:15.62 95.2% 0+0k 0+0io 6pf+0w mixer (13:59:18) 111.761u 108.394s 3:56.40 93.1% 0+0k 0+0io 14pf+0w :ENERGY convergence: 0 0.0001 1.991007255000 :CHARGE convergence: 0 0. 2.4688953 ec cc and fc_conv 0 1 1 cycle 2 (Wed Nov 6 14:03:15 CET 2013) (39/98 to go) lapw0 (14:03:15) 64170.045u 564.585s 18:08:09.24 99.1%0+0k 0+0io 146601pf+0w lapw1 -c(08:11:25) 20268.697u 65.214s 5:39:54.68 99.7% 0+0k 0+0io 163pf+0w lapw2-c (13:51:20) 3780.375u 406.236s 1:09:51.34 99.8% 0+0k 0+0io 11pf+0w lcore (15:01:11) 10.297u 4.136s 0:16.32 88.3% 0+0k 0+0io 6pf+0w mixer (15:02:22) 112.917u 106.817s 3:57.76 92.4% 0+0k 0+0io 12pf+0w :ENERGY convergence: 0 0.0001 .868689725000 :CHARGE convergence: 0 0. 2.2008227 ec cc and fc_conv 0 1 1 Regards ___ 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] lapw0 cpu time
Dear Wien2k Communoty, i 'm doing calculation for large nanowire structure ( ~ 350 atoms) cpu time calculation for lapw0 is 4 * less fast than lapw1? there is a mean to reduce it ? may be with appropriate .machines (how) because there is no parallelisation for lapw0? i use 2 k points and the .machines file 1:compute-1 1:compute-1 1:compute-1 1:compute-1 1:compute-1 1:compute-1 1:compute-1 1:compute-1 granularity:1 extrafine:1 start (Tue Nov 5 09:33:46 CET 2013) with lapw0 (40/99 to go) cycle 1 (Tue Nov 5 09:33:46 CET 2013) (40/99 to go) lapw0 (09:33:46) 76361.156u 871.920s 21:38:34.84 99.1%0+0k 0+0io 151000pf+0w lapw1 -c(07:12:21) 20041.500u 69.663s 5:35:49.96 99.8% 0+0k 0+0io 163pf+0w lapw2-c (12:48:12) WARNING: EF not accurate, new emin,emax,NE-min,NE-max -0.440243565733419 -0.440243559860867935.89735308936.05624997 3777.368u 426.339s 1:10:07.17 99.9% 0+0k 0+0io 10pf+0w lcore (13:58:19) 10.514u 4.378s 0:15.62 95.2% 0+0k 0+0io 6pf+0w mixer (13:59:18) 111.761u 108.394s 3:56.40 93.1% 0+0k 0+0io 14pf+0w :ENERGY convergence: 0 0.0001 1.991007255000 :CHARGE convergence: 0 0. 2.4688953 ec cc and fc_conv 0 1 1 cycle 2 (Wed Nov 6 14:03:15 CET 2013) (39/98 to go) lapw0 (14:03:15) 64170.045u 564.585s 18:08:09.24 99.1%0+0k 0+0io 146601pf+0w lapw1 -c(08:11:25) 20268.697u 65.214s 5:39:54.68 99.7% 0+0k 0+0io 163pf+0w lapw2-c (13:51:20) 3780.375u 406.236s 1:09:51.34 99.8% 0+0k 0+0io 11pf+0w lcore (15:01:11) 10.297u 4.136s 0:16.32 88.3% 0+0k 0+0io 6pf+0w mixer (15:02:22) 112.917u 106.817s 3:57.76 92.4% 0+0k 0+0io 12pf+0w :ENERGY convergence: 0 0.0001 .868689725000 :CHARGE convergence: 0 0. 2.2008227 ec cc and fc_conv 0 1 1 Regards ___ 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] gap with hybrid functional
dear Wien2k community, i'm interested on the calculation of gap for 4f materials with hybrid functional. (1) with onsite B3PW91 (2) with full hybrid B3PW91 for (1) the value with grep GAP case.scf in agreement with difference betwwen (the top) VB and (the bottom) of CB in Total DOS plot, also in agrement with expt. value ~ 3eV for (2) i have 2 values big one with grep GAP in the scf file ~ 3.4 eV small from total DOS plot ~ 0.8 eV can any one tell me please where this difference comes from for the same full hybrid functional and between on site and full hybrid functional? Regards M. ___ 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] temperature influence on EFGs calculations
Dear Wien2k users is there a way to include the temperature effetc in the calculation of the Mossbauer parameters ( EFGs, RTO). may be with in case.in2?: with switching to TEMP with a fixed value? TEMP (GAUSS, ROOT, TEMP, TETRA, ALL eval) Best regards A ___ 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] temperature influence on EFGs calculations
thank you Xavier for your replay As you know Mossbauer parameters vary with temperature my Mossbauer parameters are measured at room temperature. how can we relate this measure (at room temperature) to the calculated value at (0k). for example : my material is paramagnetic at room temperature, antiferromagnetic at low temperature 30K. my measure is at room temperature, so my calculation will be for antiferro. case. i'm lost at this stage Regards A Date: Wed, 17 Jul 2013 09:57:19 +0200 From: xavier.rocquefe...@cnrs-imn.fr To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] temperature influence on EFGs calculations Which temperature effect do you want to consider? Indeed, the effect of temperature on the atomic structure is usually the more important one for EFGs... Thus one way to consider the temperature effect on these properties is simply to consider different atomic structures refined for different temperatures (volume expansion...). Best Regards Xavier Le 7/17/2013 9:44 AM, abdel Mar.. a écrit : Dear Wien2k users is there a way to include the temperature effetc in the calculation of the Mossbauer parameters ( EFGs, RTO). may be with in case.in2?: with switching to TEMP with a fixed value? TEMP (GAUSS, ROOT, TEMP, TETRA, ALL eval) Best regards A ___ 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 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 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] crystal structure of imogolite
Dear Wien2k users, I would like to make calculations for imogolite nanotubes, the crystal structure is given in cylindrical coordinates. is there a way for calculations for such structures with WIEN2k ? Regards PS: crystallographic structure http://www.nature.com/nature-physci/journal/v240/n104/pdf/physci240187a0.pdf ___ 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] question about optical transitions in the solid
Dear Wien2k users i have a question about selection rule, in optical transitions a selection rule, or transition rule, formally constrains the possible transitions of a system from one state to another delta l= +- 1. it's OK only for transitions in the same atom or in all the solid? so if i have a oxide (MO2 for example) it's physically correct to say: i have transitions between O(p) states and M(f) states in spite of non respecting the selection rule delta l +-1? thanks ___ 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] Error While calculating QTL
Dear Wien2k users I already made this calculation with the previous versions of WIEN2k without problem, now with the new machine and the latest Wien2k version. I have this error only when i calculate QTL x lapw2 -qtl -up -p running LAPW2 in parallel mode calculating QTL's from parallel vectors forrtl: severe (64): input conversion error, unit 1002, file /home/user/wien2k/case/case.helpup032 Image PCRoutineLineSource lapw2 00526F21 Unknown Unknown Unknown lapw2 00525EF5 Unknown Unknown Unknown lapw2 004D73BA Unknown Unknown Unknown lapw2 00493665 Unknown Unknown Unknown lapw2 00492E5A Unknown Unknown Unknown lapw2 004B5576 Unknown Unknown Unknown lapw2 0047519D outp_ 184 outp.f lapw2 00465C4C l2main_ 1993 l2main_tmp_.F lapw2 0046F874 MAIN__564 lapw2_tmp_.F lapw2 00403B5C Unknown Unknown Unknown libc.so.6 003CF001D8B4 Unknown Unknown Unknown lapw2 00403A69 Unknown Unknown Unknown 1218.847u 84.643s 26:28.03 82.0%0+0k 0+0io 17pf+0w Regards ___ 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] validity and use of Kramer Kronig transformation
Dear Wien2k users, My question is about the validity of KK trasformation, My goal is to use the program x kram to calculate refractive index n from extinction coefficient k. I tested it but I can not find the same result. 1.first I calculate k and n with the normal calculation. # # Lorentzian broadening with gamma= 0.00 [eV] # Im(epsilon) shifted by 0. [eV] # No intraband contributions added # # Energy [eV] ref_ind_xxextinct_xx # 0.136060 0.751815E+01 0.391540E+00 0.408170 0.102717E+02 0.181928E+01 0.680280 0.231108E+01 0.683176E+01 0.952400 0.307707E+01 0.171773E+01 1.224510 0.326844E+01 0.132376E+01 1.496630 0.840948E+01 0.658562E+01 1.768740 0.323558E+01 0.457868E+01 2.040850 0.187595E+01 0.432633E+01 2.312970 0.135153E+01 0.372669E+01 2.585080 0.105249E+01 0.329286E+01 .. .. ... 13.197530 0.786248E+00 0.202728E-01 now if i calculated case.refraction from imposed case.joint ( Enegry vs k calculated from 1) to found n the result is different from the first calculation, in spite of keeping the same case.inkram. # Lorentzian broadening with gamma= 0.00 [eV] # Im(epsilon) shifted by 0. [eV] # No intraband contributions added. # # Energy [eV] ref_ind_xxextinct_xx # 0.136060 0.213440E+01 0.917213E-01 0.680280 0.231028E+01 0.147856E+01 1.224510 0.264705E+01 0.250044E+00 1.768740 0.150425E+01 0.152191E+01 2.312970 0.149987E+01 0.124234E+01 2.857200 0.135466E+01 0.108498E+01 3.401420 0.123245E+01 0.962223E+00 3.945650 0.114376E+01 0.859319E+00 4.489880 0.107170E+01 0.772398E+00 5.034110 0.100673E+01 0.693421E+00 5.578340 0.950350E+00 0.616652E+00 6.122560 0.901011E+00 0.540848E+00 6.666790 0.856630E+00 0.465609E+00 7.211020 0.811606E+00 0.384269E+00 7.755250 0.772218E+00 0.285813E+00 8.299480 0.765665E+00 0.167031E+00 8.843700 0.812414E+00 0.855660E-01 9.387930 0.850233E+00 0.524445E-01 9.932160 0.875432E+00 0.366219E-01 10.476390 0.893232E+00 0.279995E-01 11.020620 0.906918E+00 0.218597E-01 11.564840 0.917665E+00 0.178932E-01 12.109070 0.926022E+00 0.149025E-01 12.653300 0.932594E+00 0.125510E-01 where this difference comes from? x kram is adapted for epsilon only? if no, how can i use it to calculate correct refractive index from extinction coefficient? should I use another program to do that , if so, which one, please? Regards -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130312/e24144bf/attachment.htm
[Wien] case.epsilon from imposed case.joint with kram routine
thank you Gavin for your answer. Although, I respect the apparent shape of case.joint file, it does not work, the file is actually formatted. the question is how can i make it free, or reformat once it has changed. to be used with kram routine without conversion problems Regards List-Post: wien@zeus.theochem.tuwien.ac.at Date: Wed, 6 Mar 2013 10:20:49 -0700 From: gs...@crimson.ua.edu To: wien at zeus.theochem.tuwien.ac.at Subject: Re: [Wien] case.epsilon from imposed case.joint with kram routine case.joint has a specific format. You did not respect that format. For example, x kram expects to read NCOL (number of columns) and VOL (volume) in the first line of case.joint, which I believe are both real numbers. Check the case.joint created by the standard technique, it should look similar to: #2 Vol = 317.0844741231 In your email, it looks like the first line in your case.joint file is: xx This line doesn't have the expected two real numbers, just characters, so it probably results in the input conversion error. You should check the formatting of the other lines in the file as well. If your know Fortran code, you can also search and look at the read(10 lines in SRC_kram/kram.f. On 3/6/2013 8:53 AM, abdel Mar.. wrote: Dear Wien2k Users, as indicated in the UG, to calculate case.epsilon we must have case.joint, case.inkram and kram.def files. Now if I replace the case.joint (containing Im epsilon) by another file ( containing k values ) respecting the original file. I am able in principle, to calculate the new case.epsilon, which contains in addition k values and refractive index n values. I tried several times without success. this is the message after x kram. xx Energy units: [eV] Lorentzian broadening with gamma: 0.000 [eV] forrtl: severe (64): input conversion error, unit 10, file /archive/user/Al_para/Al_para.joint Image PC RoutineLineSource kram 00476F81 Unknown Unknown Unknown kram 00475F55 Unknown Unknown Unknown kram 0043D07A Unknown Unknown Unknown kram 0040B0B5 Unknown Unknown Unknown kram 0040A8AA Unknown Unknown Unknown kram 00421826 Unknown Unknown Unknown kram 0041ED63 Unknown Unknown Unknown kram 0040394B MAIN__142 kram.f kram 00402DDC Unknown Unknown Unknown libc.so.6 003CF001D8B4 Unknown Unknown Unknown kram 00402CE9 Unknown Unknown Unknown 0.002u 0.005s 0:00.01 0.0% 0+0k 0+0io 0pf+0w error: command /share/apps/wien2k/kram kram.def failed. how can i resolve it ? Regards PS: i use the last Wien2k version normal calculation of epsilon with the standard technique : scf , optic, joint, kram .. without problems
[Wien] case.epsilon from imposed case.joint with kram routine
thank you again Gavin, i resolved the problem as the following : -create a case.joint by a normal x joint -modification of case.joint with wanted values ( energies and k values ) -execute a small program fortran to formate modified case.joint respecting kram.f read format (f13.5,9(1x,e18.8). - execute x kram to generate case.epsilon : in this case.epsilon containning n and k i hope that is physically correct , since it is a mathematical transformation. so if we can past from Im to Re with kk transformation we can also past from k to n with the same transformation. Reagards -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130307/f75e1395/attachment.htm
[Wien] case.epsilon from imposed case.joint with kram routine
Dear Wien2k Users, as indicated in the UG, to calculate case.epsilon we must have case.joint, case.inkram and kram.def files. Now if I replace the case.joint (containing Im epsilon) by another file ( containing k values ) respecting the original file. I am able in principle, to calculate the new case.epsilon, which contains in addition k values and refractive index n values. I tried several times without success. this is the message after x kram. xx Energy units: [eV] Lorentzian broadening with gamma: 0.000 [eV] forrtl: severe (64): input conversion error, unit 10, file /archive/user/Al_para/Al_para.joint Image PCRoutineLineSource kram 00476F81 Unknown Unknown Unknown kram 00475F55 Unknown Unknown Unknown kram 0043D07A Unknown Unknown Unknown kram 0040B0B5 Unknown Unknown Unknown kram 0040A8AA Unknown Unknown Unknown kram 00421826 Unknown Unknown Unknown kram 0041ED63 Unknown Unknown Unknown kram 0040394B MAIN__142 kram.f kram 00402DDC Unknown Unknown Unknown libc.so.6 003CF001D8B4 Unknown Unknown Unknown kram 00402CE9 Unknown Unknown Unknown 0.002u 0.005s 0:00.01 0.0% 0+0k 0+0io 0pf+0w error: command /share/apps/wien2k/kram kram.def failed. how can i resolve it ? Regards PS: i use the last Wien2k version normal calculation of epsilon with the standard technique : scf , optic, joint, kram .. without problems. . -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130306/5eb51769/attachment.htm
