[Wien] Problem in elastic properties
Dear SIr/Ma'am Greetings! During running tetra calculations in elastic properties, i am getting following error: Use old or new scheme (o/N) n specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax (about 1.d-5, 20)] DSTMAX: 23.555334420 iix,iiy,iiz 3 3 5 63.346335000 63.346335000 106.10511000 ATOM 1 Na ATOM 4 Br RMT( 1)=2.5 AND RMT( 4)=2.31000 SUMS TO 4.81000 LT. NN-DIST= 7.46544 ATOM 2 Ag ATOM 4 Br RMT( 2)=2.42000 AND RMT( 4)=2.31000 SUMS TO 4.73000 LT. NN-DIST= 5.27886 ATOM 3 Sb ATOM 4 Br RMT( 3)=2.42000 AND RMT( 4)=2.31000 SUMS TO 4.73000 LT. NN-DIST= 5.27886 ATOM 4 Br ATOM 3 Sb RMT( 4)=2.31000 AND RMT( 3)=2.42000 SUMS TO 4.73000 LT. NN-DIST= 5.27886 *WARNING: Mult not equal. PLEASE CHECK outputnn-file* *WARNING: ityp not equal. PLEASE CHECK outputnn-file* *WARNING: ityp not equal. PLEASE CHECK outputnn-file* NN created a new tetra.struct_nn file NN created a new CASE.STRUCT_NN FILE 0.0u 0.0s 0:00.00 0.0% 0+0k 0+80io 0pf+0w atom Z RMT-max RMT 1 11.0 2.5 2.5 2 47.0 2.42 2.42 3 51.0 2.42 2.42 4 35.0 2.30 2.30 file tetra.struct_setrmt generated Do you want to accept these radii; discard them; or rerun setRmt (a/d/r): a next is nn > nn (19:38:04) specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax (about 1.d-5, 20)] 3 DSTMAX: 23.555334420 iix,iiy,iiz 3 3 5 63.346335000 63.346335000 106.10511000 ATOM 1 Na ATOM 4 Br RMT( 1)=2.5 AND RMT( 4)=2.3 SUMS TO 4.8 LT. NN-DIST= 7.46544 ATOM 2 Ag ATOM 4 Br RMT( 2)=2.42000 AND RMT( 4)=2.3 SUMS TO 4.72000 LT. NN-DIST= 5.27886 ATOM 3 Sb ATOM 4 Br RMT( 3)=2.42000 AND RMT( 4)=2.3 SUMS TO 4.72000 LT. NN-DIST= 5.27886 ATOM 4 Br ATOM 3 Sb RMT( 4)=2.3 AND RMT( 3)=2.42000 SUMS TO 4.72000 LT. NN-DIST= 5.27886 *WARNING: Mult not equal. PLEASE CHECK outputnn-file* *WARNING: ityp not equal. PLEASE CHECK outputnn-file* *WARNING: ityp not equal. PLEASE CHECK outputnn-file* NN created a new tetra.struct_nn file NN created a new CASE.STRUCT_NN FILE 0.0u 0.0s 1:29.64 0.0% 0+0k 0+176io 0pf+0w -> check in tetra.outputnn for overlapping spheres, coordination and nearest neighbor distances nn has created a new struct file with different multiplicities -> DO YOU WANT TO USE THE NEW tetra.struct_nn file (y/n) Kindly tell me the solution. Thank You! Best 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
Re: [Wien] Problem faced during elastic calculation
Thank you so much sir ! On Fri, Jan 8, 2021 at 10:22 PM Peter Blaha wrote: > Most likely the tetragonal distortion splits some atoms. > Therefore tetra.inst does not fit tetra.struct > > Remove tetra.inst (rm tetra.inst) > > and initialize again. > > Am 08.01.2021 um 06:52 schrieb upasana chauhan: > > Dear users, > > Greetings ! > > I was doing elastic calculations for cubic structure. I found this error > > while doing initialization for tetra. > > > > > --- > > ERROR !!! nstop,iter,tets,test 362 2 9.99974752427E-007 > > nstop,iter,tets,test 362 1 9.99974752427E-007 > > You have to change your atomic configuration in tetra.inst > > ERROR !!! NUMBER OF ELECTRONS NE IZ 16.0 11 NUMBER OF > > ELECTRONS NE IZ 8.00 16 NUMBER OF ELECTRONS NE IZ > > 53.0 8 > > You have to change your atomic configuration in tetra.inst or Z in > > tetra.struct > > > -- > > > > Kindly tell the solution. > > 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 > > > > -- > -- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at > - > ___ > 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] Problem faced during elastic calculation
Dear users, Greetings ! I was doing elastic calculations for cubic structure. I found this error while doing initialization for tetra. --- ERROR !!! nstop,iter,tets,test 362 2 9.99974752427E-007 nstop,iter,tets,test 362 1 9.99974752427E-007 You have to change your atomic configuration in tetra.inst ERROR !!! NUMBER OF ELECTRONS NE IZ 16.0 11 NUMBER OF ELECTRONS NE IZ 8.00 16 NUMBER OF ELECTRONS NE IZ 53.0 8 You have to change your atomic configuration in tetra.inst or Z in tetra.struct -- Kindly tell the solution. 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
