[Wien] SCF do not converge

[李金赟]

Dear Mr.Andersen,

this problem has been resolved, thank you very much!
I reduced RMTs by 5% and increased RMT*kmax from 7.0 to 8.0, and I got the result which I want. Thank you again for your valuable advice.

Regards
Jinyun Li

----- Original Message ----- 
From: "Torsten Andersen" <thor at physik.uni-kl.de>
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Sent: Wednesday, June 21, 2006 1:52 PM
Subject: Re: [Wien] SCF do not converge


Dear Mr. Li,

this happens... and in many cases for systems that are not well 
described within DFT.

However, mostly it is due to an error in the struct file. Are your RMTs 
big enough? And are they all almost equally big?

You may also have too small value of RMT*kmax in case.in1(c), but that 
is just a guess, since I can't see any information about the material 
you try to calculate.

Best regards,
Torsten Andersen.

Àî½ðÚS(Jinyun Li) wrote:
> Dear WIEN users:
> I have got a problem with scf convergence. The value of CTEST does not become
> smaller and smaller as it does normally. Below is the details:
> ----------------------------------------------------------------------------------
> --------------
> [wien2k at dorado]$ runsp_lapw -p -dm -orb -cc 0.0001 >STDOUT 2>&1 &
> [wien2k at dorado]$ grep CTE STDOUT
> in cycle 2    ETEST: .0000050000000000   CTEST: .0176564
> in cycle 3    ETEST: .0000020000000000   CTEST: .0176155
> in cycle 4    ETEST: .0000115000000000   CTEST: .0176477
> in cycle 5    ETEST: .0000050000000000   CTEST: .0176644
> in cycle 6    ETEST: .0001135000000000   CTEST: .0178558
> in cycle 7    ETEST: .0000575000000000   CTEST: .0178680
> in cycle 8    ETEST: .0000115000000000   CTEST: .0178492
> in cycle 9    ETEST: .0000135000000000   CTEST: .0178751
> in cycle 10    ETEST: .0000120000000000   CTEST: .0178879
> in cycle 11    ETEST: .0000465000000000   CTEST: .0177947
> in cycle 12    ETEST: .0000250000000000   CTEST: .0178008
> in cycle 13    ETEST: .0000495000000000   CTEST: .0177798
> in cycle 14    ETEST: .0000160000000000   CTEST: .0178180
> in cycle 15    ETEST: .0000320000000000   CTEST: .0178306
> in cycle 16    ETEST: .0000150000000000   CTEST: .0177609
> in cycle 17    ETEST: .0000275000000000   CTEST: .0178539
> in cycle 18    ETEST: .0000435000000000   CTEST: .0178350
> in cycle 19    ETEST: .0000350000000000   CTEST: .0178704
> in cycle 20    ETEST: .0000245000000000   CTEST: .0178835
> in cycle 21    ETEST: .0000195000000000   CTEST: .0177690
> in cycle 22    ETEST: .0000105000000000   CTEST: .0177767
> in cycle 23    ETEST: .0000315000000000   CTEST: .0177537
> in cycle 24    ETEST: .0000405000000000   CTEST: .0177926
> in cycle 25    ETEST: .0000275000000000   CTEST: .0178038
> in cycle 26    ETEST: .0000005000000000   CTEST: .0177301
> in cycle 27    ETEST: .0000130000000000   CTEST: .0178335
> in cycle 28    ETEST: .0000505000000000   CTEST: .0178122
> in cycle 29    ETEST: .0000220000000000   CTEST: .0178497
> in cycle 30    ETEST: .0000210000000000   CTEST: .0178616
> in cycle 31    ETEST: .0000050000000000   CTEST: .0177852
> in cycle 32    ETEST: .0000060000000000   CTEST: .0178636
> in cycle 33    ETEST: .0000555000000000   CTEST: .0178428
> in cycle 34    ETEST: .0000290000000000   CTEST: .0178808
> in cycle 35    ETEST: .0000200000000000   CTEST: .0178917
> in cycle 36    ETEST: .0000610000000000   CTEST: .0177990
> in cycle 37    ETEST: .0000375000000000   CTEST: .0178129
> in cycle 38    ETEST: .0000140000000000   CTEST: .0178129
> in cycle 39    ETEST: .0000190000000000   CTEST: .0177894
> in cycle 40    ETEST: .0000145000000000   CTEST: .0178272
> ----------------------------------------------------------------------------------
> ------------
> 
> Regards
> Jinyun Li
> 
> 
> 
> 
> ------------------------------
> Jinyun Li
> Key Labortory for Magnetism and Magnetic Materials of the Ministry of Education
> Lanzhou University
> Lanzhou 730000, China
> Email: lijy05 at st.lzu.edu.cn
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 

-- 
Dr. Torsten Andersen        TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University
http://cmt.physik.uni-kl.de    http://www.physik.uni-kl.de/
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