[Wien] Fe_cubic_229:QTL Error
Ghosh SUDDHASATTWA
ssghosh at igcar.gov.in
Fri May 7 09:42:35 CEST 2010
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
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