[Wien] Fe_cubic_229:QTL Error (Part II)
Ghosh SUDDHASATTWA
ssghosh at igcar.gov.in
Fri May 7 10:51:39 CEST 2010
Dear Kurt,
I made a very fundamental error and again reinitialized the SCF with lstart
as -7.0 Ry
I ran the command run_lapw -cc 0.0001 -ec 0.0001 -in1new 4
I got the modified case.in1
WFFIL (WFPRI, SUPWF)
8.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
.64950 5 0 global e-param with N other choices, napw
0 0.328 0.000 CONT 1
0 -5.775 0.001 STOP 1
1 0.503 0.000 CONT 1
1 -3.281 0.001 STOP 1
2 0.547 0.000 CONT 1
K-VECTORS FROM UNIT:4 -10.0 2.5 13 emin/emax/nband #red
I changed it to
WFFIL (WFPRI, SUPWF)
8.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
.64950 6 0 global e-param with N other choices, napw
0 0.328 0.000 CONT 1
0 -5.775 0.001 STOP 1
1 0.503 0.000 CONT 1
1 -3.281 0.001 STOP 1
2 0.547 0.000 CONT 1
2 1.2002 0.001 CONT 1
K-VECTORS FROM UNIT:4 -10.0 2.5 13 emin/emax/nband #red
The case.scf2 file shows
:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5
Bandranges (emin - emax) and occupancy:
:BAN00001: 1 -5.780044 -5.771105 1.00000000
:BAN00002: 2 -3.296604 -3.268917 1.00000000
:BAN00003: 3 -3.289283 -3.268868 1.00000000
:BAN00004: 4 -3.288910 -3.268858 1.00000000
:BAN00005: 5 0.010439 0.425607 1.00000000
:BAN00006: 6 0.328815 0.515289 1.00000000
:BAN00007: 7 0.423616 0.685423 1.00000000
:BAN00008: 8 0.508860 0.685423 1.00000000
:BAN00009: 9 0.551785 0.704218 1.00000000
:BAN00010: 10 0.612364 1.325612 0.63335650
:BAN00011: 11 1.124224 2.366704 0.00000000
:BAN00012: 12 1.274785 2.376248 0.00000000
:BAN00013: 13 1.399051 2.429204 0.00000000
:BAN00014: 14 1.761056 2.498921 0.00000000
:BAN00015: 15 2.116704 2.498739 0.00000000
Energy to separate low and high energystates: -0.03956
:NOE : NUMBER OF ELECTRONS = 16.000
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.84946
: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 = 8.929920
:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G
:QTL001: 1.2079 3.2323 4.4694 0.0157 0.0000 0.0000 0.0000 1.8116 2.6579
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 2.9902 -3.2807 0.0003 -3.4075 0.0002
-3.4321
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: 0.2086 0.3278 0.2421 0.5031 4.4691 0.5466 0.0156
0.5409
:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 9.633357
:SUM : SUM OF EIGENVALUES = -12.672763876
QTL-B VALUE .EQ. 1841.85614 in Band of energy 0.94962 ATOM= 1
L=
2
Check for ghostbands or EIGENVALUES BELOW XX messages
I am just not able to run the Fe case. I have followed Cottenier's book but
my case is not converging.
Any help would be of great use.
Suddhasattwa Ghosh
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