I was doing H2O and I had r*k max =2 which is too low... so I put r*k max=7 and it ran
Thank you ________________________________ De: [email protected] <[email protected]> en nombre de Laurence Marks <[email protected]> Enviado: lunes, 29 de febrero de 2016 06:10 p. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] LOPW error What rkmax? On Feb 29, 2016 6:07 PM, "delamora" <[email protected]<mailto:[email protected]>> wrote: Dear WIEN2k community, I made a simple hexagonal cell with Gd and O; ------------------------- Title H LATTICE,NONEQUIV.ATOMS: 2 MODE OF CALC=RELA unit=ang 6.614044 6.614044 10.960416 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 Gd NPT= 781 R0=0.00001000 RMT= 2.40 Z: 64.0 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.40000000 O NPT= 781 R0=0.00010000 RMT= 1.96 Z: 8.0 ---------------------------- and I get; ------------ runsp -i 1 LAPW0 END LOPW - Error > stop error ---------- tail -7 Gd-sup.output1up allocate HS 0.0 MB allocate Z 0.0 MB :WAR : LOPW-exhausted for atom 1 PASS 1 had to reduce check 0.010000 :WAR : LOPW-exhausted for atom 1 PASS 2 had to reduce check 0.005000 :WAR : LOPW-exhausted for atom 1 PASS 3 had to reduce check 0.002500 :WAR : LOPW-exhausted for atom 1 PASS 4 had to reduce check 0.001250 :WAR : LOPW-exhausted for atom 1 PASS 5 had to reduce check 0.000625 ---------------- What is this error and how to avoid it. My intention is to study the Gd-O interaction as individual atoms, not as a crystal. Thanks Pablo _______________________________________________ Wien mailing list [email protected]<mailto:[email protected]> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
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