Hi Kurt, Thanks for the reply. My last iteration in case.scf is given :ITE013: 13. ITERATION ---------
:NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: Fe_cubic_229 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 5.41671 5.41671 5.41671 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 79.46529 MODE OF CALCULATION IS = RELA SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 48 48 48 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.10701E+01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3007681E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.8846207E-03 :DEN : DENSITY INTEGRALS = -1037.83941861 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -1.46422 -1.46422 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -2.37228 -1.46422 -0.90806 v5,v5c,v5x -2.37228 -1.46422 -0.90806 :VZERY:v0,v0c,v0x -1.01086 0.00000 -1.01086 v5,v5c,v5x -1.01086 0.00000 -1.01086 :VZERX:v0,v0c,v0x -1.01086 0.00000 -1.01086 v5,v5c,v5x -1.01086 0.00000 -1.01086 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.5110 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.2870 LAPW :E0_0001: E( 0)= -5.7795 E(BOTTOM)= -5.803 E(TOP)= -5.756 LOCAL ORBITAL :E1_0001: E( 1)= 0.4400 LAPW :E1_0001: E( 1)= -3.2935 E(BOTTOM)= -3.353 E(TOP)= -3.234 LOCAL ORBITAL :E2_0001: E( 2)= 0.5360 APW+lo K= 0.03226 0.03226 0.03226 1 :RKM : MATRIX SIZE 64LOs: 9 RKM= 7.53 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -5.7799870 -3.2692885 -3.2688594 -3.2688594 0.0135384 :EIG00006: 0.5074836 0.5074836 0.5113793 0.6177041 0.6177041 :EIG00011: 2.3646569 2.3646569 2.3816144 ******************************************************** :KPT : NUMBER OF K-POINTS: 816 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00001: 1 -5.780039 -5.771097 1.00000000 :BAN00002: 2 -3.296500 -3.268910 1.00000000 :BAN00003: 3 -3.289123 -3.268859 1.00000000 :BAN00004: 4 -3.288885 -3.268846 1.00000000 :BAN00005: 5 0.010439 0.425609 1.00000000 :BAN00006: 6 0.328918 0.515289 1.00000000 :BAN00007: 7 0.423620 0.685440 0.99630892 :BAN00008: 8 0.508862 0.685440 0.98975561 :BAN00009: 9 0.551787 0.704254 0.71206093 :BAN00010: 10 0.612374 1.325644 0.18088081 :BAN00011: 11 1.126766 2.369809 0.00000000 :BAN00012: 12 1.280279 2.379213 0.00000000 :BAN00013: 13 1.399445 2.443651 0.00000000 :BAN00014: 14 1.810635 2.499055 0.00000000 :BAN00015: 15 2.119247 2.496239 0.00000000 Energy to separate low and high energystates: -0.03956 :NOE : NUMBER OF ELECTRONS = 14.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.65755 :POS001: ATOM 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 26. 000 Fe LMMAX 5 LM= 0 0 4 0 4 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.244012 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G :QTL001: 1.1849 3.1775 3.8637 0.0139 0.0000 0.0000 0.0000 1.6649 2.1988 0.0000 0 .0000 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.9993 -5.7747 2.9901 -3.2806 0.0004 -3.4179 0.0002 -3.4318 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.1856 0.2749 0.1874 0.4263 3.8633 0.5214 0.0138 0.5165 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.879006 :SUM : SUM OF EIGENVALUES = -13.213939498 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.187920168 Ry :2S 001: 2S -59.116832174 Ry :2PP001: 2P* -50.818749768 Ry :2P 001: 2P -49.901349373 Ry :3S 001: 3S -5.775137098 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RUP001: 1 3.706784 0.000000 7349.892079 7353.598864 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RDN001: 1 93.972304 0.000000 7351.209788 7445.182092 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 97.679088 0.000000 14701.101867 14798.780955 SPINDENSITIES AT THE NUCLEUS (THOMSON) FOR ATOM 1 VALENCE SEMI-CORE CORE TOTAL 3.305639 0.000000 6434.711444 6438.017082 82.303015 0.000000 6435.864825 6518.167840 :HFF001: -41418.323 0.000 -604.718 -42023.041 (KGAUSS) CHARGES OF NEW CHARGE DENSITY :NUP : SPIN-UP INTERSTITIAL CHARGE= 0.7151787 :NDN : SPIN-DN INTERSTITIAL CHARGE= 0.6416676 :NTO : TOTAL INTERSTITIAL CHARGE= 1.3568463 :NUP001: SPIN-UP CHARGE IN SPHERE 1 = 12.3392598 :NDN001: SPIN-DN CHARGE IN SPHERE 1 = 11.2439963 :NTO001: TOTAL CHARGE IN SPHERE 1 = 23.5832560 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 26.00000 24.94010 1.04250 PRATT MIXING SCHEME WITH 1.000 CHARGES OF MIXED CHARGE DENSITY :CUP : SPIN-UP INTERSTITIAL CHARGE= 1.2738390 :CDN : SPIN-DN INTERSTITIAL CHARGE= 1.1429049 :CTO : TOTAL INTERSTITIAL CHARGE= 2.4167440 :CUP001: SPIN-UP CHARGE IN SPHERE 1 = 12.3392598 :CTO001: TOTAL CHARGE IN SPHERE 1 = 23.5832560 SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.13093 :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 1.09526 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 1.22620 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 26.00000 26.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -1779.75469606 Kurt, I would like to know if the total energy value is ok for Fe_cubic_229 Although your procedure seems quite in order, your linearization energy (0.51102) is not. Probably you have accidentaly changed it underway. I got the value of 0.51102 after in1new switch. I did not change it. My command line was run_lapw -cc 0.0001 -ec 0.0001 -in1new 4 -p Try to repeat the calculation from scratch (only a struct-file) and repeat what you have done. Don't change the value of the linearization energy in the third line of the in1-file. It should be of the order of 0.4. Nor did I change the energy of the third line in case.in1 If that doesn't work, try -in1ef too (again from scratch). If you limit the number of k points, this calculation should go very fast. I had taken 816 k-points Also be prepared to change some parameters slightly if the QTL-B is still some 2.5 (only 0.5 above the warning limit). Kurt, I have not understood this part alone. Can you please explain it again? Thanks again Suddhasattwa Ghosh