You probably have a problem with the linearization energies, which may be due to an earlier problem in lapw0 or with the Yb atom. You should look at the error files (cat *.error), the daytime (cat *day*) and also the log output if it was run as a job. Sometimes just running the steps individually works, e.g. x lapw0 x lapw1 -up
Note: add -p after these if appropriate. _____ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Györgyi www.numis.northwestern.edu On Tue, May 18, 2021, 04:13 <[email protected]> wrote: > sir , > > when i run AFM calculation in WIEN2k_19.2 using my system > i get an incomplete file for file.output1up and also this results an > error in scf calculation.Below is the incomplete file and i request > can any body help m to understand why its happening. > > > > > > max number of local orbitals/atom 3 > NaYbO2 > 0 R TYPE LATTICE ASSUMED > RELA-CALCULATION > > R-MT TIMES K-MAX IS 7.00 > MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 > NUMBER OF ATOMS IS 4 > 0.09098 -0.15757 0.03231 > 0.09098 0.15757 0.03231 > -0.18195 0.00000 0.03231 > 1.83200 1.83200 -3.66401 > -3.17313 3.17313 0.00000 > 10.31811 10.31811 10.31811 > > NOT EQUIV ATOM 1 Na > :E0_0001: E( 0)= 0.3000 > APW+lo > :E0_0001: E( 0)= -2.9283 E(BOTTOM)= -3.970 E(TOP)= -1.887 1 > 2 204 > LOCAL ORBITAL > :E1_0001: E( 1)= 0.7000 > APW+lo > :E1_0001: E( 1)= -0.8243 E(BOTTOM)= -1.876 E(TOP)= 0.228 0 > 1 203 > LOCAL ORBITAL > > POTENTIAL PARAMETERS > L U(R) U'(R) DU/DE DU'/DE > NORM-U' > 0 0.727587E+00 0.163321E+01 0.241180E+00 -0.140229E+00 > 0.465645E-01 2 2 2 > 1 -0.195594E+00 -0.132940E+01 -0.406259E+00 -0.225236E+00 > 0.845291E-01 1 1 1 > 2 0.139158E+01 0.129912E+01 -0.687990E-01 -0.420622E+00 > 0.146369E-02 0 0 0 > 3 0.168298E+01 0.305164E+01 -0.417722E-01 -0.370415E+00 > 0.419369E-03 0 0 0 > 4 0.190104E+01 0.493043E+01 -0.301137E-01 -0.338958E+00 > 0.182746E-03 0 0 0 > 5 0.208783E+01 0.697708E+01 -0.233238E-01 -0.315445E+00 > 0.951834E-04 0 0 0 > 6 0.225553E+01 0.919136E+01 -0.188467E-01 -0.296626E+00 > 0.551203E-04 0 0 0 > 7 0.240967E+01 0.115664E+02 -0.156764E-01 -0.280990E+00 > 0.343317E-04 0 0 0 > 8 0.255341E+01 0.140943E+02 -0.133218E-01 -0.267673E+00 > 0.225735E-04 0 0 0 > 9 0.268876E+01 0.167675E+02 -0.115108E-01 -0.256126E+00 > 0.154835E-04 0 0 0 > 10 0.281712E+01 0.195794E+02 -0.100799E-01 -0.245975E+00 > 0.109894E-04 0 0 0 > > LOCAL ORBITAL POTENTIAL PARAMETERS > L U(R) U'(R) NORM U1U2 NORM UE1U2 > 0 -0.389227E+00 0.700458E+00 0.715375E+00 -0.150170E+00 > 0 1 0 > 2 2 1.000000 -2.928306 -2.928306 > 1 0.422313E+00 -0.662214E+00 0.913870E+00 -0.117936E+00 > 0 0 0 > 2 2 1.000000 -0.824273 -0.824273 > LO COEFFICIENT: l,A,B,C 0 0.83807 -2.52826 0.00000 > LO COEFFICIENT: l,A,B,C 0 0.37349 0.00000 0.69816 > LO COEFFICIENT: l,A,B,C 1 0.99034 -0.47680 0.00000 > LO COEFFICIENT: l,A,B,C 1 0.69656 0.00000 0.32261 > 207 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H > NUMBER OF RADIAL INTEGRALS FOR ATOM 1 = 40 > > NOT EQUIV ATOM 2 Yb1 > :E0_0002: E( 0)= 0.3000 > APW+lo > _______________________________________________ > Wien mailing list > [email protected] > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!BP8wwFCdQ3x5p_yvvrEnjPYs4zReyt-otD__-wkWoOn2R7vS3dtbD-AXvswX_snrqN4JtA$ > SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/[email protected]/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!BP8wwFCdQ3x5p_yvvrEnjPYs4zReyt-otD__-wkWoOn2R7vS3dtbD-AXvswX_snzJGDsUQ$ >
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