[Wien] seclr4.f

[morteza rafiee]

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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