[Wien] quation about case.in1_st and case.scf
This is the normal and expected behavior. In recent versions of WIEN2k we adopt the default E-parameter according to the Fermi-energy. Am 22.11.2010 01:30, schrieb kimia abedi: Dear Professor Blaha and wien2k users I had initialized a Case with P3121 spacegroup using wien2k10.1 , compiler 11.1 ,XC potential PBE . then checked Case.in1_st: ??? Case.in1_st WFFIL EF= 0.5 (WFFIL, WFPRI, ENFIL, SUPWF) 7.00 104 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.305 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 10.30 0.000 CONT 1 1 -6.87 0.001 STOP 1 2 -1.09 0.002 CONT 1 20.30 0.000 CONT 1 00.30 0.000 CONT 1 And did not change anything in this file. Then, run scf (kpoint:60) : run_lapw -cc 0.001 And checked Case.scf: ? Case.csf ITERATION 1 : . . . ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM 1 :e__0001: OVERALL ENERGY PARAMETER IS0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)=0.3000 APW+lo :E1_0001: E( 1)= -6.5685 E(BOTTOM)= -6.701 E(TOP)= -6.436 LOCAL ORBITAL :E2_0001: E( 2)= -0.7630 E(BOTTOM)= -1.196 E(TOP)= -0.330 APW+lo :E2_0001: E( 2)=0.3000 LOCAL ORBITAL :E0_0001: E( 0)=0.3000 APW+lo . ITERATION 2: ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM 1 :e__0001: OVERALL ENERGY PARAMETER IS -0.2771 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= -0.2771 APW+lo :E1_0001: E( 1)= -6.5755 E(BOTTOM)= -6.708 E(TOP)= -6.443 LOCAL ORBITAL :E2_0001: E( 2)= -0.7690 E(BOTTOM)= -1.202 E(TOP)= -0.336 APW+lo :E2_0001: E( 2)= -0.2771 LOCAL ORBITAL :E0_0001: E( 0)= -0.2771 APW+lo OVERALL ENERGY PARAMETER is changing. My question:anything wrong in my calculation? Best regurd Kimia abedi Iran Kimiaabedi25 at gmail.com ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] quation about case.in1_st and case.scf
Dear Professor Blaha thanks a lot for your reply. best regard kimia abedi Iran kimiaabedi at gmail.com On 11/21/10, kimia abedi kimiaabedi25 at gmail.com wrote: Dear Professor Blaha and wien2k users I had initialized a Case with P3121 spacegroup using wien2k10.1 , compiler 11.1 ,XC potential PBE . then checked Case.in1_st: ??? Case.in1_st WFFIL EF= 0.5 (WFFIL, WFPRI, ENFIL, SUPWF) 7.00 104 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.305 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 10.30 0.000 CONT 1 1 -6.87 0.001 STOP 1 2 -1.09 0.002 CONT 1 20.30 0.000 CONT 1 00.30 0.000 CONT 1 0.303 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.55 0.002 CONT 1 00.30 0.000 CONT 1 10.30 0.000 CONT 1 0.303 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.55 0.002 CONT 1 00.30 0.000 CONT 1 10.30 0.000 CONT 1 0.305 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 2 -2.65 0.002 CONT 1 20.30 0.000 CONT 1 0 -0.82 0.002 CONT 1 00.30 0.000 CONT 1 10.30 0.000 CONT 1 K-VECTORS FROM UNIT:4 -12.7 2.5 176 emin/emax/nband #red ? And did not change anything in this file. Then, run scf (kpoint:60) : run_lapw -cc 0.001 And checked Case.scf: ? Case.csf ITERATION 1 : . . . ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM 1 :e__0001: OVERALL ENERGY PARAMETER IS0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)=0.3000 APW+lo :E1_0001: E( 1)= -6.5685 E(BOTTOM)= -6.701 E(TOP)= -6.436 LOCAL ORBITAL :E2_0001: E( 2)= -0.7630 E(BOTTOM)= -1.196 E(TOP)= -0.330 APW+lo :E2_0001: E( 2)=0.3000 LOCAL ORBITAL :E0_0001: E( 0)=0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM 2 :e__0002: OVERALL ENERGY PARAMETER IS0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1540 E(BOTTOM)= -2.620 E(TOP)=0.312 APW+lo :E0_0002: E( 0)=0.3000 LOCAL ORBITAL :E1_0002: E( 1)=0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM 3 :e__0003: OVERALL ENERGY PARAMETER IS0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.1540 E(BOTTOM)= -2.620 E(TOP)=0.312 APW+lo :E0_0003: E( 0)=0.3000 LOCAL ORBITAL :E1_0003: E( 1)=0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM 4 :e__0004: OVERALL ENERGY PARAMETER IS0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0004: E( 2)= -2.3710 E(BOTTOM)= -2.780 E(TOP)= -1.962 APW+lo :E2_0004: E( 2)=0.3000 LOCAL ORBITAL :E0_0004: E( 0)= -0.8200 E(BOTTOM)= -1.628 E(TOP)= -200.000 APW+lo :E0_0004: E( 0)=0.3000 LOCAL ORBITAL :E1_0004: E( 1)=0.3000 APW+lo . . . . ITERATION 2: . . . ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM 1 :e__0001: OVERALL ENERGY PARAMETER IS -0.2771 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= -0.2771 APW+lo :E1_0001: E( 1)= -6.5755 E(BOTTOM)= -6.708 E(TOP)= -6.443 LOCAL ORBITAL :E2_0001: E( 2)= -0.7690 E(BOTTOM)= -1.202 E(TOP)= -0.336 APW+lo :E2_0001: E( 2)= -0.2771 LOCAL ORBITAL :E0_0001: E( 0)= -0.2771 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM 2 :e__0002: OVERALL ENERGY PARAMETER IS -0.2771 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1390 E(BOTTOM)= -2.608 E(TOP)=0.330 APW+lo :E0_0002: E( 0)= -0.2771 LOCAL ORBITAL :E1_0002: E( 1)= -0.2771 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM 3 :e__0003: OVERALL ENERGY PARAMETER IS -0.2771 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.1400 E(BOTTOM)= -2.608 E(TOP)=0.328 APW+lo :E0_0003: E( 0)= -0.2771 LOCAL ORBITAL :E1_0003: E( 1)= -0.2771 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM 4 :e__0004: OVERALL ENERGY PARAMETER IS -0.2771 OVERALL BASIS SET ON ATOM IS LAPW :E2_0004: E( 2)= -2.3860 E(BOTTOM)= -2.794 E(TOP)= -1.978 APW+lo :E2_0004: E( 2)= -0.2771 LOCAL ORBITAL :E0_0004: E( 0)= -0.8200 E(BOTTOM)= -1.638 E(TOP)= -200.000 APW+lo :E0_0004: E( 0)= -0.2771 LOCAL ORBITAL :E1_0004: E( 1)= -0.2771 APW+lo . .
[Wien] quation about case.in1_st and case.scf
Dear Professor Blaha and wien2k users I had initialized a Case with P3121 spacegroup using wien2k10.1 , compiler 11.1 ,XC potential PBE . then checked Case.in1_st: ??? Case.in1_st WFFIL EF= 0.5 (WFFIL, WFPRI, ENFIL, SUPWF) 7.00 104 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.305 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 10.30 0.000 CONT 1 1 -6.87 0.001 STOP 1 2 -1.09 0.002 CONT 1 20.30 0.000 CONT 1 00.30 0.000 CONT 1 0.303 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.55 0.002 CONT 1 00.30 0.000 CONT 1 10.30 0.000 CONT 1 0.303 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.55 0.002 CONT 1 00.30 0.000 CONT 1 10.30 0.000 CONT 1 0.305 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 2 -2.65 0.002 CONT 1 20.30 0.000 CONT 1 0 -0.82 0.002 CONT 1 00.30 0.000 CONT 1 10.30 0.000 CONT 1 K-VECTORS FROM UNIT:4 -12.7 2.5 176 emin/emax/nband #red ? And did not change anything in this file. Then, run scf (kpoint:60) : run_lapw -cc 0.001 And checked Case.scf: ? Case.csf ITERATION 1 : . . . ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM 1 :e__0001: OVERALL ENERGY PARAMETER IS0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)=0.3000 APW+lo :E1_0001: E( 1)= -6.5685 E(BOTTOM)= -6.701 E(TOP)= -6.436 LOCAL ORBITAL :E2_0001: E( 2)= -0.7630 E(BOTTOM)= -1.196 E(TOP)= -0.330 APW+lo :E2_0001: E( 2)=0.3000 LOCAL ORBITAL :E0_0001: E( 0)=0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM 2 :e__0002: OVERALL ENERGY PARAMETER IS0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1540 E(BOTTOM)= -2.620 E(TOP)=0.312 APW+lo :E0_0002: E( 0)=0.3000 LOCAL ORBITAL :E1_0002: E( 1)=0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM 3 :e__0003: OVERALL ENERGY PARAMETER IS0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.1540 E(BOTTOM)= -2.620 E(TOP)=0.312 APW+lo :E0_0003: E( 0)=0.3000 LOCAL ORBITAL :E1_0003: E( 1)=0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM 4 :e__0004: OVERALL ENERGY PARAMETER IS0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0004: E( 2)= -2.3710 E(BOTTOM)= -2.780 E(TOP)= -1.962 APW+lo :E2_0004: E( 2)=0.3000 LOCAL ORBITAL :E0_0004: E( 0)= -0.8200 E(BOTTOM)= -1.628 E(TOP)= -200.000 APW+lo :E0_0004: E( 0)=0.3000 LOCAL ORBITAL :E1_0004: E( 1)=0.3000 APW+lo . . . . ITERATION 2: . . . ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM 1 :e__0001: OVERALL ENERGY PARAMETER IS -0.2771 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= -0.2771 APW+lo :E1_0001: E( 1)= -6.5755 E(BOTTOM)= -6.708 E(TOP)= -6.443 LOCAL ORBITAL :E2_0001: E( 2)= -0.7690 E(BOTTOM)= -1.202 E(TOP)= -0.336 APW+lo :E2_0001: E( 2)= -0.2771 LOCAL ORBITAL :E0_0001: E( 0)= -0.2771 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM 2 :e__0002: OVERALL ENERGY PARAMETER IS -0.2771 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -1.1390 E(BOTTOM)= -2.608 E(TOP)=0.330 APW+lo :E0_0002: E( 0)= -0.2771 LOCAL ORBITAL :E1_0002: E( 1)= -0.2771 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM 3 :e__0003: OVERALL ENERGY PARAMETER IS -0.2771 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.1400 E(BOTTOM)= -2.608 E(TOP)=0.328 APW+lo :E0_0003: E( 0)= -0.2771 LOCAL ORBITAL :E1_0003: E( 1)= -0.2771 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM 4 :e__0004: OVERALL ENERGY PARAMETER IS -0.2771 OVERALL BASIS SET ON ATOM IS LAPW :E2_0004: E( 2)= -2.3860 E(BOTTOM)= -2.794 E(TOP)= -1.978 APW+lo :E2_0004: E( 2)= -0.2771 LOCAL ORBITAL :E0_0004: E( 0)= -0.8200 E(BOTTOM)= -1.638 E(TOP)= -200.000 APW+lo :E0_0004: E( 0)= -0.2771 LOCAL ORBITAL :E1_0004: E( 1)= -0.2771 APW+lo . . . ??. ITERATION 3: . . . ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM 1 :e__0001: OVERALL ENERGY PARAMETER IS -0.2650 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= -0.2650 APW+lo :E1_0001: E( 1)= -6.6760 E(BOTTOM)= -6.807 E(TOP)= -6.545
