yes I tried it but it shows ERRORS about the NN distances............................... .............-------------------------------------------------------------------- List-Post: wien@zeus.theochem.tuwien.ac.at Date: Thu, 19 Jul 2012 14:24:46 +0800 (SGT) From: Jameson Maibam <j.maibam_offic...@yahoo.com> Subject: Re: [Wien] Initializing Problem To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> Message-ID: <1342679086.29013.YahooMailNeo at web192204.mail.sg3.yahoo.com> Content-Type: text/plain; charset="iso-8859-1"
Have you tried set automatically rmt. reduce it by 3-4%. Jameson Maibam Assam University ______________________________ __ From: Sudipta Kanungo <kanungo.phy at gmail.com> To: Wien at zeus.theochem.tuwien.ac.at Sent: Thursday, 19 July 2012 11:40 AM Subject: [Wien] Initializing Problem I am facing a problem in initializing stage. In the step of selecting energy to separate core & valence, even a selecting the maximum allowed energy -10.0 ry , shows WARNING. +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) -10.0 LSTART ENDS 0.586u 0.047s 0:06.98 8.8% 0+0k 0+0io 0pf+0w WARNING !!!! For good atomic total energies you WARNING !!!! For good atomic total energies you WARNING !!!! For good atomic total energies you WARNING !!!! For good atomic total energies you WARNING !!!! For good atomic total energies you check in ZnVOPO.outputst how much core charge leaks out eventually you need to select a smaller ECORE or larger spheres +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ But in the case.outputst file maximum leaked charge is 0.0063 in one element and others are? less than 0.000003.? ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ?TOTAL CHARGE in sigma FOR SPIN??????????? 2 INSIDE SPHERE: ? 0.000000000000000E+000 ?TOTAL CORE-CHARGE:?????????????????? 10.000000 ?TOTAL CORE-CHARGE INSIDE SPHERE:???? 10.000000 ?TOTAL CORE-CHARGE OUTSIDE SPHERE:???? 0.000000 ------------------------------------------------------------------------------------------------ TOTAL CHARGE in sigma FOR SPIN??????????? 2 INSIDE SPHERE: ? 0.000000000000000E+000 ?TOTAL CORE-CHARGE:?????????????????? 10.000000 ?TOTAL CORE-CHARGE INSIDE SPHERE:????? 9.999997 ?TOTAL CORE-CHARGE OUTSIDE SPHERE:???? 0.000003 ------------------------------------------------------------------------------------------------ TOTAL CHARGE in sigma FOR SPIN??????????? 2 INSIDE SPHERE: ? 0.000000000000000E+000 ?TOTAL CORE-CHARGE:??????????????????? 4.000000 ?TOTAL CORE-CHARGE INSIDE SPHERE:????? 3.993674 ?TOTAL CORE-CHARGE OUTSIDE SPHERE:???? 0.006326 --------------------------------------------------------------------------------------------- TOTAL CHARGE in sigma FOR SPIN??????????? 2 INSIDE SPHERE: ? 0.000000000000000E+000 ?TOTAL CORE-CHARGE:??????????????????? 2.000000 ?TOTAL CORE-CHARGE INSIDE SPHERE:????? 1.999998 ?TOTAL CORE-CHARGE OUTSIDE SPHERE:???? 0.000002 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Also it recommend to decrease the energy further [which is not possible] or increase RMT. But when I am trying to increase the RMT, even an increase of 0.01 in RMT {1.38 is increased to 1.39} shows an error in the distance among the atoms. +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ATOM 4 O 4 ATOM 3 P 3 RMT( 4)=1.38000 AND RMT( 3)=1.39000 SUMS TO 2.77000 LT. NN-DIST= 2.96517 ERROR !!!!!!!!!!!!!!! RMT( 5)=1.38000 AND RMT( 3)=1.39000 SUMS TO 2.77000 GT NNN-DIST= 2.76940 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ So can you suggest me any way out of this problem. ----------------------------------------------------------- -- ++++++++++++++++++++++++++++++++++++ Sudipta Kanungo Senior Research Fellow Computational Material Science Division S.N Bose National Centre for Basic Sciences Block-JD, Sector-III ,Salt Lake West Bengal. India -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120726/04df127d/attachment.htm>