[Wien] Fe_cubic_229:QTL Error
Ghosh SUDDHASATTWA
ssghosh at igcar.gov.in
Fri May 7 05:20:04 CEST 2010
Dear Wien2k users,
My case.in1 for Fe_cubic_229 after in1new switch looked like this
WFFIL (WFPRI, SUPWF)
8.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
.51102 4 0 global e-param with N other choices, napw
0 0.287 0.000 CONT 1
1 0.440 0.000 CONT 1
1 -3.281 0.001 STOP 1
2 0.536 0.000 CONT 1
K-VECTORS FROM UNIT:4 -9.0 2.5 11 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
.51102 5 0 global e-param with N other choices, napw
0 0.287 0.000 CONT 0
0 -5.78 0.001 STOP 0
1 0.440 0.000 CONT 0
1 -3.281 0.001 STOP 0
2 0.536 0.000 CONT 1
K-VECTORS FROM UNIT:4 -9.0 2.5 11 emin/emax/nband #red
The SCF converged with *******WARNING ******* message in the total energy. I
wanted to remove the error messages in the total energy lines in case.scf2
So I tried changing the case.in1 to
WFFIL (WFPRI, SUPWF)
8.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
.51102 6 0 global e-param with N other choices, napw
0 0.287 0.000 CONT 0
0 -5.78 0.001 STOP 0
1 0.440 0.000 CONT 0
1 -3.281 0.001 STOP 0
2 0.536 0.000 CONT 1
2 1.2002 0.001 CONT 1
K-VECTORS FROM UNIT:4 -9.0 2.5 11 emin/emax/nband #red
The SCF stopped with QTL error
I am quite surprised that this is the way the mailing list has suggested to
remove errors in Fe_bcc case (Previous mails by Kurt) Still I ended up
getting a QTL error
My case.scf2 file looks like
: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 -3.289213 -3.268861 1.00000000
:BAN00004: 4 -3.288885 -3.268847 1.00000000
:BAN00005: 5 0.010439 0.425609 1.00000000
:BAN00006: 6 0.328822 0.515285 1.00000000
:BAN00007: 7 0.423619 0.685426 0.99630892
:BAN00008: 8 0.508858 0.685426 0.98975563
:BAN00009: 9 0.551783 0.704232 0.71209527
:BAN00010: 10 0.612368 1.325644 0.18090434
:BAN00011: 11 1.124244 2.367102 0.00000000
:BAN00012: 12 1.274808 2.376661 0.00000000
:BAN00013: 13 1.399362 2.429637 0.00000000
:BAN00014: 14 1.761057 2.499915 0.00000000
:BAN00015: 15 2.119247 2.499395 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 5,1
13%
LMMAX 5
LM= 0 0 4 0 4 4 6 0 6 4
:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.243845
:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G
:QTL001: 1.1849 3.1776 3.8634 0.0139 0.0000 0.0000 0.0000 1.6648 2.1986
0.0000 0
.0000 0.0000 13,1
38%
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 0.0003 -3.4080 0.0002
-3.4319
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 0.4262 3.8631 0.5214 0.0138
0.5165
:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.879064
:SUM : SUM OF EIGENVALUES = -13.214219584
QTL-B VALUE .EQ. 1290.15683 in Band of energy -3.28174 ATOM= 1
L=
2 26,0-1
78%
Check for ghostbands or EIGENVALUES BELOW XX messages
Adjust your Energy-parameters or use -in1ef / -in1new switch, check RMTs
!!
!
:WARN : QTL-B value eq.1290.16 in Band of energy -3.28174 ATOM= 1
L= 2
:WARN : You should change the E-parameter in case.in1 or use -in1ef /
-in1new sw
itch
Can anybody suggest me as to how we can solve this problem
Suddhasattwa Ghosh
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