======================================================================== pseudopotential program version 7.3.6 date: 6 - 15 - 15 ======================================================================== ifae = 1 ifpsp = 0 ifprt = 0 ifplw = 0 ilogd = 3 rlogd= 1.80000 emin= -2.40000 emax= 1.60000 nnt= 40 thresh, tol = 1.000E-10 1.000E-09 damp = 0.100 maxit = 400 ************************************************************* chromium PBE - GGA exchange-correlation ************************************************************* z = 24.00 xion = 1.00 exfact = 5.00000 irel= 2 ncspvs = 7 rmax = 200.00000 aasf = 6.00000 bbsf = 59.00000 value of mesh generated in rinit is 857 irel = 2 so all electron calculations use koelling-harmon equations the system has converged with delta= 0.9169070D-09 the eigenvalues are orbital occupation energy 100 2.00 -433.36979 200 2.00 -50.24092 210 6.00 -42.41204 300 2.00 -6.57123 310 6.00 -4.45342 400 1.60 -0.90990 320 3.40 -1.22837 etot= -2100.29191 ryd ; -28574.47042 ev ebsr,ehar,emvxc= -1267.18895 861.61017 28.50721 subroutine lderiv: pass 1 leaving lderiv