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Thank you very much for the reply sir, but is it isnot strange that this problem occurs only in a parallel run, not in the serial mode..for the same inputs.<br>Is there is any problem in parallel scripts...as i am doing some elastic constants problem and run TETRA.job scripts the problem occurs for c11-12, c44, and c66 not in c11+12, c33 and czz (if we run all in parallel,,,,,all works in serial mode)<br><br><div><div id="SkyDrivePlaceholder"></div>> Date: Sat, 1 Dec 2012 10:14:59 +0100<br>> From: pblaha@theochem.tuwien.ac.at<br>> To: wien@zeus.theochem.tuwien.ac.at<br>> Subject: Re: [Wien] problem<br>> <br>> You cannot simply IGNORE warnings and errors during init_lapw.<br>> <br>> Whenever an error occurs, it is quite natural that following steps<br>> (like run_lapw) will not work.<br>> <br>> The first WARNINGS after nn means, that your atoms had wrong equivalency and were<br>> automatically regrouped. While this has been fixed automatically, apparently<br>> your case.inst file is now wrong (it should not exist at this moment, but somehow<br>> (previous steps ???) you have it. rm case.inst<br>> <br>> Also the message of sgroup needs an investigation !<br>> <br>> For "man-made structures" (which are not simple crystals or imported from cif files,...)<br>> I recommend to run manually<br>> <br>> x nn<br>> <br>> ! and if there is an error,<br>> cp case.struct_nn case.struct<br>> x nn<br>> ! repeat these two steps until there is no error left. Notice the number of non-equivalent atoms!<br>> <br>> x sgroup ! check the outputsgroup file. Most likely you should accept case.struct_sgroup,<br>> ! unless you "know what you are doing" (i.e. want to run in a non-standard setting)<br>> <br>> x symmetry ! check case.outputs: are the number of sym.ops identically to thos from sgroup ?<br>> any "error" popped up because of "MULTIPLICITY wrong" ???<br>> <br>> Once these 3 steps passed, you can initialize also in batch mode<br>> <br>> init_lapw -b -......<br>> <br>> <br>> <br>> <br>> Am 01.12.2012 06:21, schrieb AJAY SINGH VERMA:<br>> > can any body tell me what is the reason of the below error , i am working in a parallel environment it doesn't occurs in serial.<br>> > Start for AUTO intialization Styp6__2.0<br>> > ##########################################<br>> > 8 Atoms found: Cu Cu Tl Tl Se Se Se Se<br>> > generate atomic configuration for atom Cu<br>> > generate atomic configuration for atom Cu<br>> > generate atomic configuration for atom Tl<br>> > generate atomic configuration for atom Tl<br>> > generate atomic configuration for atom Se<br>> > generate atomic configuration for atom Se<br>> > generate atomic configuration for atom Se<br>> > generate atomic configuration for atom Se<br>> > next is setrmt<br>> > specify nn-bondlength factor: (usually=2) [and optionally dlimit (about 1.d-5)]<br>> > DSTMAX: 20.0000000000000<br>> > iix,iiy,iiz 2 2 2<br>> ><br>> > ATOM 1 Cu ATOM 8 Se<br>> > RMT( 1)=2.20000 AND RMT( 8)=2.00000<br>> > SUMS TO 4.20000 LT. NN-DIST= 4.73540<br>> ><br>> > ATOM 2 Cu ATOM 5 Se<br>> > RMT( 2)=2.20000 AND RMT( 5)=2.00000<br>> > SUMS TO 4.20000 LT. NN-DIST= 4.73540<br>> ><br>> > ATOM 3 Tl ATOM 8 Se<br>> > RMT( 3)=2.30000 AND RMT( 8)=2.00000<br>> > SUMS TO 4.30000 LT. NN-DIST= 4.90264<br>> ><br>> > ATOM 4 Tl ATOM 5 Se<br>> > RMT( 4)=2.30000 AND RMT( 5)=2.00000<br>> > SUMS TO 4.30000 LT. NN-DIST= 4.90264<br>> > ATOM 5 Se ATOM 2 Cu<br>> > RMT( 5)=2.00000 AND RMT( 2)=2.20000<br>> > SUMS TO 4.20000 LT. NN-DIST= 4.73540<br>> ><br>> > ATOM 6 Se ATOM 1 Cu<br>> > RMT( 6)=2.00000 AND RMT( 1)=2.20000<br>> > SUMS TO 4.20000 LT. NN-DIST= 4.73540<br>> ><br>> > ATOM 7 Se ATOM 2 Cu<br>> > RMT( 7)=2.00000 AND RMT( 2)=2.20000<br>> > SUMS TO 4.20000 LT. NN-DIST= 4.73540<br>> ><br>> > ATOM 8 Se ATOM 1 Cu<br>> > RMT( 8)=2.00000 AND RMT( 1)=2.20000<br>> > SUMS TO 4.20000 LT. NN-DIST= 4.73540<br>> > WARNING: Mult not equal. PLEASE CHECK outputnn-file<br>> > WARNING: Mult not equal. PLEASE CHECK outputnn-file<br>> > WARNING: ityp not equal. PLEASE CHECK outputnn-file<br>> > WARNING: Mult not equal. PLEASE CHECK outputnn-file<br>> > WARNING: ityp not equal. PLEASE CHECK outputnn-file<br>> > WARNING: Mult not equal. PLEASE CHECK outputnn-file<br>> > WARNING: ityp not equal. PLEASE CHECK outputnn-file<br>> > WARNING: Mult not equal. PLEASE CHECK outputnn-file<br>> > WARNING: ityp not equal. PLEASE CHECK outputnn-file<br>> ><br>> > WARNING: ityp not equal. PLEASE CHECK outputnn-file<br>> > WARNING: Mult not equal. PLEASE CHECK outputnn-file<br>> > WARNING: ityp not equal. PLEASE CHECK outputnn-file<br>> > WARNING: Mult not equal. PLEASE CHECK outputnn-file<br>> > WARNING: ityp not equal. PLEASE CHECK outputnn-file<br>> > WARNING: Mult not equal. PLEASE CHECK outputnn-file<br>> > WARNING: ityp not equal. PLEASE CHECK outputnn-file<br>> > WARNING: Mult not equal. PLEASE CHECK outputnn-file<br>> > WARNING: ityp not equal. PLEASE CHECK outputnn-file<br>> ><br>> > NN created a new cutlse2.struct_nn file<br>> > 0.002u 0.002s 0:01.48 0.0% 0+0k 0+0io 0pf+0w<br>> > Original struct file is saved to cutlse2.struct_init<br>> > specify nn-bondlength factor: (usually=2) [and optionally dlimit (about 1.d-5)]<br>> > DSTMAX: 20.0000000000000<br>> > iix,iiy,iiz 2 2 2<br>> > NAMED ATOM: Cu1 Z changed to IATNR+999 to determine equivalency<br>> > NAMED ATOM: Tl2 Z changed to IATNR+999 to determine equivalency<br>> > NAMED ATOM: Se3 Z changed to IATNR+999 to determine equivalency<br>> ><br>> > ATOM 1 Cu1 ATOM 3 Se3<br>> > RMT( 1)=2.20000 AND RMT( 3)=2.00000<br>> > SUMS TO 4.20000 LT. NN-DIST= 4.73540<br>> ><br>> > ATOM 2 Tl2 ATOM 3 Se3<br>> > RMT( 2)=2.30000 AND RMT( 3)=2.00000<br>> > SUMS TO 4.30000 LT. NN-DIST= 4.90264<br>> ><br>> > ATOM 3 Se3 ATOM 1 Cu1<br>> > RMT( 3)=2.00000 AND RMT( 1)=2.20000<br>> > SUMS TO 4.20000 LT. NN-DIST= 4.73540<br>> > 0.000u 0.007s 0:01.28 0.0% 0+0k 0+0io 0pf+0w<br>> > > sgroup (23:32:50) 0.000u 0.000s 0:00.02 0.0% 0+0k 0+0io 0pf+0w<br>> > Names of point group: 2 2 C2<br>> > Names of point group: 2 2 C2<br>> > Names of point group: 1 1 C1<br>> > Number and name of space group: 43 (F d d 2)<br>> > warning: !!! Bravais lattice has changed.<br>> > > symmetry (23:32:51) alpha(3) .lt. 89.8; reset to 90.1<br>> > 0.000u 0.000s 0:00.22 0.0% 0+0k 0+0io 0pf+0w<br>> > SELECT XCPOT:<br>> > recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)<br>> > 5: LSDA<br>> > 11: WC-GGA (Wu-Cohen 2006)<br>> > 19: PBEsol-GGA (Perdew etal. 2008)<br>> > SELECT ENERGY to separate core and valence states:<br>> > recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)<br>> > ALTERNATIVELY: specify charge localization<br>> > (between 0.97 and 1.0) to select core state<br>> > NUMBER OF ELECTRONS NE IZ 29.0000000000000 81<br>> > NUMBER OF ELECTRONS NE IZ 81.0000000000000 34<br>> > 0.000u 0.000s 0:00.27 0.0% 0+0k 0+0io 0pf+0w<br>> > 0.083u 0.058s 0:08.45 1.5% 0+0k 0+0io 0pf+0w<br>> > clmextrapol_lapw has generated a new cutlse2.clmsum<br>> > 0.002u 0.005s 0:00.22 0.0% 0+0k 0+0io 0pf+0w<br>> > 0.001u 0.003s 0:00.26 0.0% 0+0k 0+0io 0pf+0w<br>> ><br>> > > stop error<br>> > >>> (min_lapw) status after run_lapw -I -fc 1.0 -i 60\: 9 -> exit<br>> > Fallback to compatibility mode with "old" save_lapw<br>> > broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, scf and struct files saved under Styp6__2.0<br>> ><br>> ><br>> ><br>> ><br>> > _______________________________________________<br>> > Wien mailing list<br>> > Wien@zeus.theochem.tuwien.ac.at<br>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br>> ><br>> <br>> -- <br>> -----------------------------------------<br>> Peter Blaha<br>> Inst. Materials Chemistry, TU Vienna<br>> Getreidemarkt 9, A-1060 Vienna, Austria<br>> Tel: +43-1-5880115671<br>> Fax: +43-1-5880115698<br>> email: pblaha@theochem.tuwien.ac.at<br>> -----------------------------------------<br>> _______________________________________________<br>> Wien mailing list<br>> Wien@zeus.theochem.tuwien.ac.at<br>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br></div> </div></body>
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