[Wien] seclr4.f

Wed Nov 22 14:04:14 CET 2006

The case.inm you have is fine for bulk, dangerous for a surface. Change to
BROYD  0.0   YES  (BROYD/PRATT, extra charge (+1 for additional e), norm)
0.10            mixing FACTOR for BROYD/PRATT scheme
0.05  1.00      PW and CLM-scaling factors

and check :PLA and :DIRB for the angle.

Also, I suggest you use something more like
run_lapw -cc 0.025 -ec 0.025 -in1orig
run_lapw -cc XXX -ec XXX -in1new 1 -NI
(XXX whatever you want). Do not use -in1new 3 from scratch, it will
give exactly the sort of instabilities you are seeing.

On 11/22/06, georg at chem.au.dk <georg at chem.au.dk> wrote:
> 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
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> > 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
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-- 
Laurence Marks
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