[Wien] seclr4.f
morteza rafiee
m_rafiee_k at yahoo.com
Wed Nov 22 10:37:29 CET 2006
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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