[Wien] seclr4.f
morteza rafiee
m_rafiee_k at yahoo.com
Wed Nov 22 13:00:40 CET 2006
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
>
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--
Stefaan Cottenier
Instituut voor Kern- en Stralingsfysica
K.U.Leuven
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B-3001 Leuven (Belgium)
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fax: + 32 16 32 79 85
e-mail: stefaan.cottenier at fys.kuleuven.be
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