Dear All I have generated fully relativistic ultr-soft pseudopotential for Cr. I am not sure of how to test it. The logarithm derivatives of all electron and pseudopotential are not exactly matching as given in the examples (examples_pseudo). below I am adding the testing portion of the output file. The value of De AE-PS is very small. Does that indicate a good generation of pseudopotential? Can anybody please mention what are the other points which should be taken care of, while testing?
?Cr ???? dirac relativistic calculation ???? atomic number is 24.00?? valence charge is? 6.00 ???? dft =PBE?? lsd =0 sic =0 latt =0? beta=0.20 tr2=1.0E-14 ???? mesh =1183 r(mesh) =? 99.18097 xmin = -7.00 dx = 0.01250 ???? n l? j? nl???????????? e AE (Ry)?????? e PS (Ry)??? De AE-PS (Ry) ???? 1 0 0.5 4S?? 1( 1.00)?????? -0.29413?????? -0.29413??????? 0.00000 ???? 3 2 1.5 3D?? 1( 4.00)?????? -0.21555?????? -0.21555??????? 0.00000 ???? 3 2 2.5 3D?? 1( 1.00)?????? -0.20988?????? -0.20988??????? 0.00000 ???? 2 1 0.5 4P?? 1( 0.00)?????? -0.07375?????? -0.07253?????? -0.00121 ???? 2 1 1.5 4P?? 1( 0.00)?????? -0.07194?????? -0.07253??????? 0.00060 ???? eps = 8.2E-15? iter = 21 ???? Etot =?? -2101.100379 Ry,?? -1050.550189 Ha,? -28586.924470 eV ???? Etotps =?? -22.414845 Ry,???? -11.207422 Ha,??? -304.969472 eV ???? Ekin =????? 11.677342 Ry,?????? 5.838671 Ha,???? 158.878313 eV ???? Encl =???? -25.691551 Ry,???? -12.845776 Ha,??? -349.551328 eV ???? Ehrt =????? 13.374298 Ry,?????? 6.687149 Ha,???? 181.966585 eV ???? Ecxc =???? -12.640375 Ry,????? -6.320188 Ha,??? -171.981050 eV ???? (Ecc =????? -8.529574 Ry,????? -4.264787 Ha,??? -116.050762 eV) ???? Epseu=????? -9.134559 Ry,????? -4.567279 Ha,??? -124.281992 eV ???? ---------------------- End of pseudopotential test ---------------------- Thanks and regards, Padmaja Patnaik Research Scholar Dept of Physics IIT Bombay Mumbai, India -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110616/f2f62c4e/attachment.htm
