[Wien] GMAX and LAPW0 problems

[slegoas at ifi.unicamp.br]

Dear wien users:

I increased the mixer factor (using Broyden scheme)
from 0.4 to 0.6 and 0.85, and the problem with *.clmsum
and *.clmval continue.

I would be very nice if someone could help me on
solving this problem.

Thanks,

Dr. Sergio Legoas
Physics Institute
State University of Campinas
Campinas, SP
Brazil
e-mail: slegoas at ifi.unicamp.br


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From: <panzhijun2002 at sjtu.edu.cn>
To: Sergio Legoas <slegoas at ifi.unicamp.br>
Cc: 
Subject: Re: [Wien] GMAX and LAPW0 problems
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Increasing mixer factor is a cheap and effective solution.
----- Original Message -----
From: Sergio Legoas <slegoas at ifi.unicamp.br>
To: <wien at zeus.theochem.tuwien.ac.at>
Cc: 
Subject: [Wien] GMAX and LAPW0 problems

Dear wien2k users:

I am trying to calculate a polymer system with a supercell with 2C + 2H
atoms. I am using RMT(C )=1.2 and RTM(H)=0.6. Also, the RKMAX=4 and the
GMAX=20. In the first iteration the lapw0 work fine because the file
*.clmsum is OK. However, at the second iteration, lapw0 crash because the
*.clmsum has wrong data in the final part: MIXED TOTAL CHARGE DENSITY IN
INTERSTITIAL NEW TOTAL CHARGE DENSITY ....

   MIXED TOTAL CHARGE DENSITY IN INTERSTITIAL   NEW TOTAL CHARGE DENSITY
   
 NUMBER OF PW 41638
       0    0    
0????????????????????????????????????????????????????????????
       0   -1    
0????????????????????????????????????????????????????????????
       0    0   
-1????????????????????????????????????????????????????????????
       0   -1   
-1????????????????????????????????????????????????????????????
       0   -2    
0????????????????????????????????????????????????????????????
       0   -2   
-1????????????????????????????????????????????????????????????

......

I check the file *.clmval and verified that all the data is only ZERO:
                TOTAL CHARGE DENSITY GENERATED BY
 PA1a                P     4.617389 19.275214 13.606034  781

   ATOM NUMBER=  1
   NUMBER OF LM 28


   CLM(R) FOR L  0   M= 0

    0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00
    0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00
    0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00
    0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00
    0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00

.......

The file *.clmcor is OK.

Please, could you help me to resolve this problem?

Thank you.

Sergio B. Legoas

Physics Institute
State University of Campinas
Campinas, SP
Brazil

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