<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">Dear All<br>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? <br><br><br><br> Cr<br> dirac relativistic calculation<br><br> atomic number is 24.00 valence charge is 6.00<br> dft =PBE lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14<br> mesh =1183 r(mesh) = 99.18097 xmin = -7.00 dx =
0.01250<br><br> n l j nl e AE (Ry) e PS (Ry) De AE-PS (Ry)<br> 1 0 0.5 4S 1( 1.00) -0.29413 -0.29413 0.00000<br> 3 2 1.5 3D 1( 4.00) -0.21555 -0.21555 0.00000<br> 3 2 2.5 3D 1( 1.00) -0.20988 -0.20988 0.00000<br> 2 1 0.5 4P 1( 0.00) -0.07375
-0.07253 -0.00121<br> 2 1 1.5 4P 1( 0.00) -0.07194 -0.07253 0.00060<br><br> eps = 8.2E-15 iter = 21<br><br> Etot = -2101.100379 Ry, -1050.550189 Ha, -28586.924470 eV<br> Etotps = -22.414845 Ry, -11.207422 Ha, -304.969472 eV<br><br> Ekin = 11.677342 Ry, 5.838671 Ha, 158.878313 eV<br> Encl = -25.691551 Ry, -12.845776 Ha, -349.551328 eV<br> Ehrt = 13.374298
Ry, 6.687149 Ha, 181.966585 eV<br> Ecxc = -12.640375 Ry, -6.320188 Ha, -171.981050 eV<br> (Ecc = -8.529574 Ry, -4.264787 Ha, -116.050762 eV)<br> Epseu= -9.134559 Ry, -4.567279 Ha, -124.281992 eV<br><br> ---------------------- End of pseudopotential test ----------------------<br><br>Thanks and regards,<br><br>Padmaja Patnaik<br>
Research Scholar<br>
Dept of Physics<br>
IIT Bombay<br>
Mumbai, India</td></tr></table>