[Wien] scf cycle

[zoulikha charifi]

Dear Wien users
Hello
	When I run the wien2k code, the scf cycle fails after
ten or more iterations. I have gone to the FAQ and
read it attentively and followed what is mentioned
there but every time I get another problem or a
similar one. Here I have attached the file case.scf2
where the error appeared . I have used the switch
–in1new but I get the same problem. In the file
case.scf2, it suggest to adjust the energy parameters
but because I have no experience how to do that so I
have not tried this way. .Please if any body can help
me do not hesitate.
Yours Charifi
Thanks in advance

This is my file *.scf2
:GMA  : POTENTIAL AND CHARGE CUT-OFF  14.00 Ry**.5
         Bandranges (emin - emax):
:BAND   :   1   -2.431857   -1.285878
:BAND   :   2   -1.299111   -0.413239
:BAND   :   3   -0.446579   -0.375155
:BAND   :   4   -0.430313   -0.356470
:BAND   :   5   -0.395661   -0.339971
:BAND   :   6   -0.355361   -0.324077
:BAND   :   7   -0.343182   -0.022206
:BAND   :   8   -0.310209   -0.022206
:BAND   :   9   -0.163332   -0.022206
:BAND   :  10   -0.127448    0.570244
:BAND   :  11    0.307602    0.990251
:BAND   :  12    0.632829    1.003257
:BAND   :  13    0.874520    1.053895
:BAND   :  14    0.980084    1.491856
:BAND   :  15    1.029858    1.498120
        Energy to separate semicore and
valencestates:-999.00000


:NOE  : NUMBER OF ELECTRONS          =  18.000

:FER  : F E R M I - ENERGY(TETRAH.M.)=  -0.02727




:POS001: AT.NR.   1 POSITION = 0.00000 0.00000 0.00000
 MULTIPLICITY =  1

       LMMAX  6
       LM=   0 0  4 0  4 4  6 0  6 4 -3 2

:CHA001: TOTAL CHARGE INSIDE SPHERE   1 =    10.248373
:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,     
D-EG,D-T2G 
:QTL001: 0.2951 0.2849 9.6359 0.0196 0.0000 0.0000
0.0000 3.8524 5.7835 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:  0.0000 10.0000    0.0000 10.0000    0.0000
10.0000    0.0000 10.0000
        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:  0.2951 -0.3922    0.2849 -0.3933    9.6359
-0.3442    0.0196 -0.4090




:POS002: AT.NR.   2 POSITION = 0.25000 0.25000 0.25000
 MULTIPLICITY =  1

       LMMAX  6
       LM=   0 0  4 0  4 4  6 0  6 4 -3 2

:CHA002: TOTAL CHARGE INSIDE SPHERE   2 =     5.453167
:PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,     
D-EG,D-T2G 
:QTL002: 1.6582 3.7667 0.0164 0.0037 0.0000 0.0000
0.0000 0.0049 0.0116 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
:EPL002:  0.0000 10.0000    0.0000 10.0000    0.0000
10.0000    0.0000 10.0000
        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi 
E-d-hi    Q-f-hi  E-f-hi 
:EPH002:  1.6582 -1.2700    3.7667 -0.2186    0.0164
-0.3304    0.0037 -0.3680

:CHA  : TOTAL CHARGE INSIDE UNIT CELL =      18.000704

:SUM  : SUM OF EIGENVALUES =             -7.532143



   QTL-B VALUE .EQ.   21.89314   in Band of energy   
0.05473
    Check for ghostbands or EIGENVALUES BELOW XX
messages
    Adjust your Energy-parameters or use -in1new
switch, check RMTs  !!!


      NBAND in QTL-file:           9





	

	
		
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