[Wien] seclr4.f

[Florent Boucher]

Dear Morteza,
I think what you can try is to keep the number ok kpoint to one and to 
increase the broadening parameter for the gaussian integration. You can 
try at the beginning a value close to 0.1 in order to stabilize the 
system and then reduce it to 0.01 and finally to smaller values. Once 
the system is stable you can be able to switch back to tetra.
Regards
Florent
morteza rafiee a écrit :
> 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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| Florent BOUCHER                    |                                    |
| Institut des Matériaux Jean Rouxel | Mailto:Florent.Boucher at cnrs-imn.fr |
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