[Wien] seclr4.f

[Stefaan Cottenier]

Hard to say what the reason is. You clearly have a big discontinuity  
in the 4th iteration and you should get rid of that. Are you perhaps  
using an old wien version, with just the standard mixing? (show us the  
content of your case.inm, and grep for MIXING in case.scf) Did you  
rerun dstart and removed *.broy* before doing your new test?

Stefaan

Quoting morteza rafiee <m_rafiee_k at yahoo.com>:

> Dear Stefaan,
>   Thank you very much for your reply. I have changed the *in2 file   
> according to your suggestion as follows:
>   TOT             (TOT,FOR,QTL,EFG,FERMI)
>         -9.0      80.0 0.50 0.05                EMIN, NE, ESEPERMIN, ESEPER0
>   GAUSS    0.002          (GAUSS,ROOT,TEMP,TETRA,ALL      eval)
>   ...
>
>   This time not only the jump on :DIS in the 4th iteration has not   
> vanished, but also we have encountered ghost band problem:
>   **  testerror: Error in Parallel LAPW2
>   'l2main' - QTL-B.GT.15., Ghostbands, check scf files
>   'l2main' - QTL-B.GT.15., Ghostbands, check scf files
>
>   Another information that may be useful:
>
>   Rkmax=7
>   kmesh is 16*16*1
>
>   :ITE001:  1. ITERATION
>   :ITE002:  2. ITERATION
>   :ITE003:  3. ITERATION
>   :ITE004:  4. ITERATION
>   :ITE005:  5. ITERATION
>   :ITE006:  6. ITERATION
>   :ITE007:  7. ITERATION
>   :ITE008:  8. ITERATION
>   :ITE009:  9. ITERATION
>
>   :DIS  :  CHARGE DISTANCE       0.1787393
>   :DIS  :  CHARGE DISTANCE       0.1580015
>   :DIS  :  CHARGE DISTANCE       0.1390655
>   :DIS  :  CHARGE DISTANCE       1.1697302
>   :DIS  :  CHARGE DISTANCE       0.5551329
>   :DIS  :  CHARGE DISTANCE       1.2488904
>   :DIS  :  CHARGE DISTANCE       1.2982278
>   :DIS  :  CHARGE DISTANCE       1.3527261
>   :DIS  :  CHARGE DISTANCE       1.5727072
>
>
>
>   :NTO001: TOTAL   CHARGE IN SPHERE  1 = 12.2620057
>   :NTO001: TOTAL   CHARGE IN SPHERE  1 = 12.2905996
>   :NTO001: TOTAL   CHARGE IN SPHERE  1 = 11.7753240
>   :NTO001: TOTAL   CHARGE IN SPHERE  1 = 14.2044640
>   :NTO001: TOTAL   CHARGE IN SPHERE  1 = 11.0014102
>   :NTO001: TOTAL   CHARGE IN SPHERE  1 = 10.0036218
>   :NTO001: TOTAL   CHARGE IN SPHERE  1 = 10.1110751
>   :NTO001: TOTAL   CHARGE IN SPHERE  1 = 10.0042958
>   :NTO001: TOTAL   CHARGE IN SPHERE  1 = 10.0486839
>
>   :NTO010: TOTAL   CHARGE IN SPHERE 10 = 12.3979019
>   :NTO010: TOTAL   CHARGE IN SPHERE 10 = 12.3927681
>   :NTO010: TOTAL   CHARGE IN SPHERE 10 = 12.4897637
>   :NTO010: TOTAL   CHARGE IN SPHERE 10 = 10.3784551
>   :NTO010: TOTAL   CHARGE IN SPHERE 10 = 13.2459612
>   :NTO010: TOTAL   CHARGE IN SPHERE 10 = 14.1397108
>   :NTO010: TOTAL   CHARGE IN SPHERE 10 = 14.4343854
>   :NTO010: TOTAL   CHARGE IN SPHERE 10 = 14.7214063
>   :NTO010: TOTAL   CHARGE IN SPHERE 10 = 12.4664456
>
>   Now we are going to increase a little bit the number of k-points   
> based on your last e-mail, and will report the result. But I have   
> seen that many surface calculations had performed by the others   
> within 1 k-point with no problem, and I will be also glad to use the  
>  current number of k-points due to our later strategy that will make  
>  heavier our next calculations.
>
>   Any suggestions are most welcome.
>
>   Your,
>   Morteza Rafiee.
>
>
> Stefaan Cottenier <Stefaan.Cottenier at fys.kuleuven.be> wrote:
>
>> My :DIS is as follows:
>> :DIS : CHARGE DISTANCE 0.1787150
>> :DIS : CHARGE DISTANCE 0.1580084
>> :DIS : CHARGE DISTANCE 0.1346429
>> :DIS : CHARGE DISTANCE 1.1955860
>> :DIS : CHARGE DISTANCE 0.5412492
>> :DIS : CHARGE DISTANCE 1.2707034
>> :DIS : CHARGE DISTANCE 1.3846031
>> :DIS : CHARGE DISTANCE 1.2863854
>> :DIS : CHARGE DISTANCE 0.6754428
>> :DIS : CHARGE DISTANCE 2.0671331
>> :DIS : CHARGE DISTANCE 2.3132493
>>
>
> You see that already from the 4th iteration something goes wrong. This
> is a diverging calculation. Search for the reason of this divergence
> (k-mesh too coarse? Rkmax not sufficiently high? Perhaps GAUSS smearing
> needed instead of TETRA? How does :NTOxxx behave [should not oscillate
> too much]? etc.)
>
> Stefaan
>
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-- 
Stefaan Cottenier
Instituut voor Kern- en Stralingsfysica
K.U.Leuven
Celestijnenlaan 200 D
B-3001 Leuven (Belgium)

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e-mail: stefaan.cottenier at fys.kuleuven.be


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