[Wien] seclr4.f

georg@chem.au.dk georg at chem.au.dk
Wed Nov 22 13:10:32 CET 2006 

remember -in1new modifies your in1 file. When removing the in1new flag also to
copy the original in1_st to in1(c). 

Just if you hadn't thought of it

  BW Georg

Quoting morteza rafiee <m_rafiee_k at yahoo.com>:

> Dear Stefaan, and Georg,
>   Thanks a lot for your replies. The version we are using as it was informed
> in my before last e-mail is the wien2k_06.4. we did not reduce the mixing
> factor, since our case is not magnetic:
>   BROYD  0.0   YES  (BROYD/PRATT, extra charge (+1 for additional e), norm)
> 0.40            mixing FACTOR for BROYD/PRATT scheme
> 0.10  1.00      PW and CLM-scaling factors
>    
>   We rerun from scratch in a clean directory.
>    
>   Another good point touched by Georg seems to be important taking our
> linearization energy into account. We have used -in1new flag with the number
> of 3, -in1new 3. And we see that the jump in DIS is occurred  in 4th
> iterations. Thus we hope reducing the mixing factor and removing the -in1new
> flag solve our problem. We are going to check your suggestions and will
> report back to the list.
>   Thank you again,
>   Morteza Rafiee. 
>   
> 
> Stefaan Cottenier <Stefaan.Cottenier at fys.kuleuven.be> wrote:
>   
> 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 :
> 
> > 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 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
> >
> > Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm
> >
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> 
> 
> -- 
> Stefaan Cottenier
> Instituut voor Kern- en Stralingsfysica
> K.U.Leuven
> Celestijnenlaan 200 D
> B-3001 Leuven (Belgium)
> 
> tel: + 32 16 32 71 45
> fax: + 32 16 32 79 85
> e-mail: stefaan.cottenier at fys.kuleuven.be
> 
> 
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-- 
Georg Madsen
Department of Chemistry
Aarhus University
DK-8000 Århus C
Denmark
tlf (+45) 89423885
http://www.chem.au.dk/~webuorg/gm

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