[Wien] Error due to JRJ of atom 53 is even
Dear Wien2k users, We trying to simulate the structure of a mixed alloy, after doing x nnwe get the following error: specify nn-bondlength factor: (usually=2) [and optionally dlimit (about 1.d-5)] DSTMAX: 20.0 iix,iiy,iiz 2 2 3 NAMED ATOM: Fe1 Z changed to IATNR+999 to determine equivalency NAMED ATOM: Fe2 Z changed to IATNR+999 to determine equivalency NAMED ATOM: Fe3 Z changed to IATNR+999 to determine equivalency NAMED ATOM: Fe4 Z changed to IATNR+999 to determine equivalency NAMED ATOM: Fe5 Z changed to IATNR+999 to determine equivalency NAMED ATOM: Fe6 Z changed to IATNR+999 to determine equivalency NAMED ATOM: Fe7 Z changed to IATNR+999 to determine equivalency NAMED ATOM: Fe8 Z changed to IATNR+999 to determine equivalency NAMED ATOM: Fe9 Z changed to IATNR+999 to determine equivalency NAMED ATOM: Fe10 Z changed to IATNR+999 to determine equivalency NAMED ATOM: Fe11 Z changed to IATNR+999 to determine equivalency NAMED ATOM: Fe12 Z changed to IATNR+999 to determine equivalency NAMED ATOM: Fe13 Z changed to IATNR+999 to determine equivalency . . NAMED ATOM: Al12 Z changed to IATNR+999 to determine equivalency WARNING: JRJ of atom 53 is even: 0 CHANGE it to ODD number NAMED ATOM: Al13 Z changed to IATNR+999 to determine equivalency . . NAMED ATOM: Al14 Z changed to IATNR+999 to determine equivalency NAMED ATOM: Al15 Z changed to IATNR+999 to determine equivalency NAMED ATOM: Al16 Z changed to IATNR+999 to determine equivalency NAMED ATOM: Al17 Z changed to IATNR+999 to determine equivalency NAMED ATOM: Al18 Z changed to IATNR+999 to determine equivalency NAMED ATOM: Al19 Z changed to IATNR+999 to determine equivalency NAMED ATOM: V 10 Z changed to IATNR+999 to determine equivalency NAMED ATOM: Al20 Z changed to IATNR+999 to determine equivalency NAMED ATOM: V 11 Z changed to IATNR+999 to determine equivalency NAMED ATOM: V 12 Z changed to IATNR+999 to determine equivalency The error is appearing due to atom 53 which is Al in this case. Also w2web suggests that ERROR !!! RMT( 53)=NaN AND RMT( 18)=2.14000 SUMS TO NaN GT NNN-DIST= 4.67391 Probably w2web not able to identify the atom no 53 while we have put correct atomic number for Al (13). Also sum of RMT of atom 53 atom 18 is greater NNN-Distthis was achieved after reducing Rmt by 7% Our query is; (1) what is the meaning of error JRJ of atom 53 is even..? (2) Is it possible to nullify the error due to overlapping RMT (by decreasing it further?)...or may be the structure is not properly constructed...!! Looking forward to your response. Thanks in advance. with regards, . -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130217/02438fb5/attachment.htm
[Wien] Questions regarding xspec and optic
Only 'case.symmat1up' was written. Why? Might be because you have K in case.inop, and the Wien2k user guide says For K, L1, and M1 edges, *only* case.symmat1up is written ...why X Joint in the later step giving error. Might be due to the problem in the joint section of x_lapw in Wien2k 11.1: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-July/017282.html On 2/17/2013 11:50 AM, Peter Blaha wrote: i) when a parallel calculation has a problem, try it without parallelization. In several mails on this list it was documented, that there were problems with opticpara. Maybe your version has not been corrected. ii) I'm not sure if XMCD works in parallel. As I said, try it non-parallel. With 2 nodes. Although the case.vectorsoup_xx files were written, why case.vectorsoup file is empty? I can only get the file without using -p tag and 1 node. Why? Because it is a parallel calculation. 2). Then I changed case.in2c and ran runsp_lapw -so -c -s lapw1 -e lcore -p. Edited case.inop like below: (N.B. the crystal has only 2 symmetries, Identity and reflection along z, with s.grp - P1) --case.inop- 343 1 number of k-points, first k-point -5.0 4.0 120 Emin, Emax for matrix elements, NBvalMAX XMCD 1K 6 number of choices (columns in *outmat): 2: hex or tetrag. case 1 Re xx 2 Re yy 3 Re zz 7 Im xy 8 Im xz 9 Im yz ON1 ON/OFF writes MME to unit 4 1 --- 2). The 'case.mat_diagup' was empty before optic calculation. After running x opticc -up -so -p, 'case.symmatup', 'case.symmat2up' were empty. Only 'case.symmat1up' was written. Why? This is the reason why X Joint in the later step giving error. the input of joint looks like: --case.injoint 1 234 234 : LOWER,UPPER and (optional) UPPER-VAL BANDINDEX 0.0.00100 1. : EMIN DE EMAX FOR ENERGYGRID IN ryd eV : output units eV / ryd / cm-1 4: SWITCH 2: NUMBER OF COLUMNS 0.1 0.1 0.3: BROADENING (FOR DRUDE MODEL - switch 6,7 - ONLY) SWITCH: 0...JOINTDOS FOR EACH BAND COMBINATION 1...JOINTDOS AS SUM OVER ALL BAND COMBINATIONS 2...DOS FOR EACH BAND 3...DOS AS SUM OVER ALL BANDS 4...Im(EPSILON) 5...Im(EPSILON) for each band combination 6...INTRABAND contributions 7...INTRABAND contributions including band analysis So my question is where did I made mistake or skipped some essential step(s). Thank you very much in advance. With Regards, Prasenjit Roy Radboud University Nijmegen ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130217/d5d8be56/attachment.htm
