Dear all, I am doing a project about KFe2As2 surface. After relaxing the surface slab in prec 1, i did a prec 2 calculation with cc 0.0001. There is no error in the process, but when i check the scf1up and scf1dn, i found that E(TOP) is not good.
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0004: OVERALL ENERGY PARAMETER IS 0.0158 OVERALL BASIS SET ON ATOM IS LAPW :E2_0004: E( 2)= 0.0158 APW+lo :E2_0004: E( 2)= -2.3962 E(BOTTOM)= -2.455 E(TOP)= -2.337 0 1 120 LOCAL ORBITAL :E0_0004: E( 0)= 0.4158 APW+lo :E0_0004: E( 0)= -0.8200 E(BOTTOM)= -1.495 E(TOP)= -520.000 3 -1 175 LOCAL ORBITAL :E1_0004: E( 1)= 0.0158 APW+lo :E1_0004: E( 1)= 0.0158 LOCAL ORBITAL(SECDER) ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As2 :e__0005: OVERALL ENERGY PARAMETER IS 0.0158 OVERALL BASIS SET ON ATOM IS LAPW :E2_0005: E( 2)= 0.0158 APW+lo :E2_0005: E( 2)= -2.4026 E(BOTTOM)= -2.462 E(TOP)= -2.344 0 1 124 LOCAL ORBITAL :E0_0005: E( 0)= 0.4158 APW+lo :E0_0005: E( 0)= -0.8200 E(BOTTOM)= -1.506 E(TOP)= -520.000 3 -1 175 LOCAL ORBITAL :E1_0005: E( 1)= 0.0158 APW+lo :E1_0005: E( 1)= 0.0158 LOCAL ORBITAL(SECDER) Is there any influence to the results? if is,what should i do? The structure is 1X1X1 supercell with 25 vacuum in z(for less time),rmt reduced 3%. init_lapw -perc 1 -ecut -7.0 -sp runsp_lapw -i 1000 -fc 3 -p save_lapw unrelaxed runsp_lapw -i 1000 -min -fc 1 -p save_lapw relaxed init_lapw -prec 2 -ecut -7.0 -sp runsp_lapw -i 1000 -cc 0.0001 -p in outputst,the As is As RHFS FOR SPIN 1 R-MT= 2.12000 R*V= -3.20524 V= -1.51191 FOR SPIN 2 R-MT= 2.12000 R*V= -2.68025 V= -1.26427 TOTAL CHARGE FOR SPIN 1 : 18.000000000108162 TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 15.842689296044156 TOTAL CHARGE FOR SPIN 2 : 15.000000000108740 TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 14.639384914097263 TOTAL CHARGE in sigma FOR SPIN 1 : 0.0000000000000000 TOTAL CHARGE in sigma FOR SPIN 1 INSIDE SPHERE: 0.0000000000000000 TOTAL CHARGE in sigma FOR SPIN 2 : 0.0000000000000000 TOTAL CHARGE in sigma FOR SPIN 2 INSIDE SPHERE: 0.0000000000000000 E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state 1S -861.070611 -861.062271 1.00 1.00 1.0000 T 2S -109.198830 -109.195361 1.00 1.00 1.0000 T 2P* -97.557529 -97.550205 1.00 1.00 1.0000 T 2P -94.870103 -94.863015 2.00 2.00 1.0000 T 3S -13.958022 -13.947526 1.00 1.00 1.0000 T 3P* -10.047612 -10.035593 1.00 1.00 0.9999 T 3P -9.678540 -9.666373 2.00 2.00 0.9999 T 3D* -2.998617 -2.979436 2.00 2.00 0.9965 F 3D -2.945248 -2.925727 3.00 3.00 0.9963 F 4S -1.117588 -0.948715 1.00 1.00 0.6527 F 4P* -0.448722 -0.278655 1.00 0.00 0.4165 F 4P -0.428475 -0.258969 2.00 0.00 0.3984 F TOTAL CORE-CHARGE: 18.000000 TOTAL CORE-CHARGE INSIDE SPHERE: 17.999236 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.000764 TOTAL ENERGY (RYD): -4521.980893 SUM OF EI:-2.6347206E+03 NUC:-1.0916132E+04 COUL:-7.0407530E+03 V-XC SPIN 1:-1.1047898E+02 E-XC SPIN 1:-8.4909182E+01 V-XC SPIN 2:-1.0750097E+02 E-XC SPIN 2:-8.2641601E+01 In addition, in the bulk calulation, the As still has a bad E(TOP). Looking forward to your reply. With regards! Yuyang Xia _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html