[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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