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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> </div></body>
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