[Wien] How to set mixing paramters?

liyh lyhua at fudan.edu.cn
Tue May 17 02:31:42 CEST 2005


Dear Marks,

     As you suggest I set the mixing parameters as:

BROYD  0.0   YES  (BROYD/PRATT, extra charge (+1 for additional e), norm)
0.1            mixing FACTOR for BROYD/PRATT scheme
0.01  1.0      PW and CLM-scaling factors

But I still get a ghost states in the 9th iteration.
... ...
real    2m2.291s
user    1m1.220s
sys     0m3.670s
L2main - QTL-B Error

real    1m56.298s
user    1m0.490s
sys     0m3.980s
L2main - QTL-B Error

real    2m11.080s
user    0m59.920s
sys     0m3.630s
cp: cannot stat `.in.tmp': No such file or directory
rm: cannot remove `.in.tmp': No such file or directory
rm: cannot remove `.in.tmp1': No such file or directory
:DIS  :  CHARGE DISTANCE       0.5715156
:PLANE:  INTERSTITAL DISTANCE  0.0246038
:DIRB :  |BROYD|= 0.412D+01 |PRATT|= 0.110D+01 ANGLE=  78.8 DEGREES
       BROYD MIXING SCHEME WITH 0.020
:ENE  : ********** TOTAL ENERGY IN Ry =      -270122.949100
:DIS  :  CHARGE DISTANCE       0.5080367
:PLANE:  INTERSTITAL DISTANCE  0.0294190
:DIRB :  |BROYD|= 0.267D+01 |PRATT|= 0.115D+01 ANGLE=  82.1 DEGREES
       BROYD MIXING SCHEME WITH 0.024
:ENE  : ********** TOTAL ENERGY IN Ry =      -270122.312637
:DIS  :  CHARGE DISTANCE       1.9734255
:PLANE:  INTERSTITAL DISTANCE  0.0438800
:DIRB :  |BROYD|= 0.922D+00 |PRATT|= 0.296D+01 ANGLE=  71.0 DEGREES
       BROYD MIXING SCHEME WITH 0.009
:ENE  : ********** TOTAL ENERGY IN Ry =      -270124.845255
:DIS  :  CHARGE DISTANCE       1.9263259
:PLANE:  INTERSTITAL DISTANCE  0.0442988
:DIRB :  |BROYD|= 0.318D+01 |PRATT|= 0.284D+01 ANGLE=  63.5 DEGREES
       BROYD MIXING SCHEME WITH 0.009
:ENE  : ********** TOTAL ENERGY IN Ry =      -270152.889253

The MT radius for Zn is 2.2, for Se it is 2.4. Because we set the Se 3d as core level,
so the MT radius for Se cannot be reduced.
Do you think we need to reduce the mixing value?


      This is my case.inm file:
BROYD  0.0   YES  (BROYD/PRATT, extra charge (+1 for additional e), norm)
0.001            mixing FACTOR for BROYD/PRATT scheme
0.001  0.003     PW and CLM-scaling factors 

and the iteration results:

:ENE  : ********** TOTAL ENERGY IN Ry =      -302358.351540
:ENE  : ********** TOTAL ENERGY IN Ry =      -302359.362642
:ENE  : ********** TOTAL ENERGY IN Ry =      -302358.889755
:ENE  : ********** TOTAL ENERGY IN Ry =      -302358.469901
:ENE  : ********** TOTAL ENERGY IN Ry =      -302358.398429
:ENE  : ********** TOTAL ENERGY IN Ry =      -302358.387056
:ENE  : ********** TOTAL ENERGY IN Ry =      -302358.331668
:ENE  : ********** TOTAL ENERGY IN Ry =      -302358.290223
:ENE  : ********** TOTAL ENERGY IN Ry =      -302366.837011
:ENE  : ********** TOTAL ENERGY IN Ry =      -302358.765470
:ENE  : ********** TOTAL ENERGY IN Ry =      -302359.649151
:ENE  : ********** TOTAL ENERGY IN Ry =      -302360.480347
:ENE  : ********** TOTAL ENERGY IN Ry =      -302362.813753
:ENE  : ********** TOTAL ENERGY IN Ry =      -302366.084105
:ENE  : ********** TOTAL ENERGY IN Ry =      -302362.377706
:ENE  : ********** TOTAL ENERGY IN Ry =      -302358.906370
:ENE  : ********** TOTAL ENERGY IN Ry =      -302358.352297
:ENE  : ********** TOTAL ENERGY IN Ry =      -302358.146498
:ENE  : ********** TOTAL ENERGY IN Ry =      -302358.240239
:ENE  : ********** TOTAL ENERGY IN Ry =      -302358.587646
:ENE  : ********** TOTAL ENERGY IN Ry =      -302358.177971
:ENE  : ********** TOTAL ENERGY IN Ry =      -302358.077856
:ENE  : ********** TOTAL ENERGY IN Ry =      -302358.050509
:ENE  : ********** TOTAL ENERGY IN Ry =      -302358.034512
:ENE  : ********** TOTAL ENERGY IN Ry =      -302358.004024
:ENE  : ********** TOTAL ENERGY IN Ry =      -302357.986627
:ENE  : ********** TOTAL ENERGY IN Ry =      -302357.977620
:ENE  : ********** TOTAL ENERGY IN Ry =      -302358.188602
:ENE  : ********** TOTAL ENERGY IN Ry =      -302357.960568
:ENE  : ********** TOTAL ENERGY IN Ry =      -302357.956664
:ENE  : ********** TOTAL ENERGY IN Ry =      -302359.454041
:ENE  : ********** TOTAL ENERGY IN Ry =      -302358.551806
:ENE  : ********** TOTAL ENERGY IN Ry =      -302359.809861
:ENE  : ********** TOTAL ENERGY IN Ry =      -302361.449830
:ENE  : ********** TOTAL ENERGY IN Ry =      -302365.014014
:ENE  : ********** TOTAL ENERGY IN Ry =      -302370.602395
:ENE  : ********** TOTAL ENERGY IN Ry =      -302374.925300
:ENE  : ********** TOTAL ENERGY IN Ry =      -302403.423371
:ENE  : ********** TOTAL ENERGY IN Ry =      -302368.059828
:ENE  : ********** TOTAL ENERGY IN Ry =      -302375.529794
:ENE  : ********** TOTAL ENERGY IN Ry =      -302364.734560
:ENE  : ********** TOTAL ENERGY IN Ry =      -302361.673941
:ENE  : ********** TOTAL ENERGY IN Ry =      -302358.436815
:ENE  : ********** TOTAL ENERGY IN Ry =      -302358.010580


:DIS  :  CHARGE DISTANCE       0.2027048
:DIS  :  CHARGE DISTANCE       0.2739951
:DIS  :  CHARGE DISTANCE       0.2311619
:DIS  :  CHARGE DISTANCE       0.1937232
:DIS  :  CHARGE DISTANCE       0.1959850
:DIS  :  CHARGE DISTANCE       0.1962269
:DIS  :  CHARGE DISTANCE       0.1956578
:DIS  :  CHARGE DISTANCE       0.1911785
:DIS  :  CHARGE DISTANCE       0.5501098
:DIS  :  CHARGE DISTANCE       0.1899533
:DIS  :  CHARGE DISTANCE       0.2689075
:DIS  :  CHARGE DISTANCE       0.3298621
:DIS  :  CHARGE DISTANCE       0.4235873
:DIS  :  CHARGE DISTANCE       0.5277145
:DIS  :  CHARGE DISTANCE       0.3696154
:DIS  :  CHARGE DISTANCE       0.1925861
:DIS  :  CHARGE DISTANCE       0.1262321
:DIS  :  CHARGE DISTANCE       0.1032212
:DIS  :  CHARGE DISTANCE       0.1195761
:DIS  :  CHARGE DISTANCE       0.1526283
:DIS  :  CHARGE DISTANCE       0.1138980
:DIS  :  CHARGE DISTANCE       0.0984260
:DIS  :  CHARGE DISTANCE       0.0981447
:DIS  :  CHARGE DISTANCE       0.0974510
:DIS  :  CHARGE DISTANCE       0.0960665
:DIS  :  CHARGE DISTANCE       0.0940734
:DIS  :  CHARGE DISTANCE       0.0860764
:DIS  :  CHARGE DISTANCE       0.0933597
:DIS  :  CHARGE DISTANCE       0.0782876
:DIS  :  CHARGE DISTANCE       0.0733588
:DIS  :  CHARGE DISTANCE       0.2361969
:DIS  :  CHARGE DISTANCE       0.1341588
:DIS  :  CHARGE DISTANCE       0.2740579
:DIS  :  CHARGE DISTANCE       0.3696031
:DIS  :  CHARGE DISTANCE       0.4658628
:DIS  :  CHARGE DISTANCE       0.5462126
:DIS  :  CHARGE DISTANCE       0.6714212
:DIS  :  CHARGE DISTANCE       1.0583590
:DIS  :  CHARGE DISTANCE       0.5936683
:DIS  :  CHARGE DISTANCE       0.7177922
:DIS  :  CHARGE DISTANCE       0.4385745
:DIS  :  CHARGE DISTANCE       0.3549149
:DIS  :  CHARGE DISTANCE       0.1416104
:DIS  :  CHARGE DISTANCE       0.0725934

:PLANE:  INTERSTITAL DISTANCE  0.0037903
:PLANE:  INTERSTITAL DISTANCE  0.0036682
:PLANE:  INTERSTITAL DISTANCE  0.0036867
:PLANE:  INTERSTITAL DISTANCE  0.0037259
:PLANE:  INTERSTITAL DISTANCE  0.0037357
:PLANE:  INTERSTITAL DISTANCE  0.0037342
:PLANE:  INTERSTITAL DISTANCE  0.0037102
:PLANE:  INTERSTITAL DISTANCE  0.0036500
:PLANE:  INTERSTITAL DISTANCE  0.0030255
:PLANE:  INTERSTITAL DISTANCE  0.0031682
:PLANE:  INTERSTITAL DISTANCE  0.0029717
:PLANE:  INTERSTITAL DISTANCE  0.0029635
:PLANE:  INTERSTITAL DISTANCE  0.0028545
:PLANE:  INTERSTITAL DISTANCE  0.0030271
:PLANE:  INTERSTITAL DISTANCE  0.0025335
:PLANE:  INTERSTITAL DISTANCE  0.0019181
:PLANE:  INTERSTITAL DISTANCE  0.0019193
:PLANE:  INTERSTITAL DISTANCE  0.0020667
:PLANE:  INTERSTITAL DISTANCE  0.0022245
:PLANE:  INTERSTITAL DISTANCE  0.0020717
:PLANE:  INTERSTITAL DISTANCE  0.0022587
:PLANE:  INTERSTITAL DISTANCE  0.0022701
:PLANE:  INTERSTITAL DISTANCE  0.0022692
:PLANE:  INTERSTITAL DISTANCE  0.0022638
:PLANE:  INTERSTITAL DISTANCE  0.0022422
:PLANE:  INTERSTITAL DISTANCE  0.0022032
:PLANE:  INTERSTITAL DISTANCE  0.0020559
:PLANE:  INTERSTITAL DISTANCE  0.0017062
:PLANE:  INTERSTITAL DISTANCE  0.0018995
:PLANE:  INTERSTITAL DISTANCE  0.0017999
:PLANE:  INTERSTITAL DISTANCE  0.0010535
:PLANE:  INTERSTITAL DISTANCE  0.0010637
:PLANE:  INTERSTITAL DISTANCE  0.0012480
:PLANE:  INTERSTITAL DISTANCE  0.0015003
:PLANE:  INTERSTITAL DISTANCE  0.0017426
:PLANE:  INTERSTITAL DISTANCE  0.0018462
:PLANE:  INTERSTITAL DISTANCE  0.0019891
:PLANE:  INTERSTITAL DISTANCE  0.0029704
:PLANE:  INTERSTITAL DISTANCE  0.0017497
:PLANE:  INTERSTITAL DISTANCE  0.0020606
:PLANE:  INTERSTITAL DISTANCE  0.0018888
:PLANE:  INTERSTITAL DISTANCE  0.0017885
:PLANE:  INTERSTITAL DISTANCE  0.0016717
:PLANE:  INTERSTITAL DISTANCE  0.0017090

:DIRB :  |BROYD|= 0.194D-04 |PRATT|= 0.132D-03 ANGLE=   0.0 DEGREES
:DIRB :  |BROYD|= 0.116D-03 |PRATT|= 0.110D-03 ANGLE=  21.6 DEGREES
:DIRB :  |BROYD|= 0.105D-03 |PRATT|= 0.920D-04 ANGLE=   1.7 DEGREES
:DIRB :  |BROYD|= 0.402D-04 |PRATT|= 0.920D-04 ANGLE=   3.3 DEGREES
:DIRB :  |BROYD|= 0.323D-05 |PRATT|= 0.920D-04 ANGLE= 176.4 DEGREES
:DIRB :  |BROYD|= 0.628D-03 |PRATT|= 0.913D-04 ANGLE=   2.3 DEGREES
:DIRB :  |BROYD|= 0.673D-02 |PRATT|= 0.889D-04 ANGLE=   3.6 DEGREES
:DIRB :  |BROYD|= 0.274D-02 |PRATT|= 0.289D-03 ANGLE=  87.9 DEGREES
:DIRB :  |BROYD|= 0.152D-02 |PRATT|= 0.935D-04 ANGLE=  52.2 DEGREES
:DIRB :  |BROYD|= 0.465D-04 |PRATT|= 0.133D-03 ANGLE= 135.6 DEGREES
:DIRB :  |BROYD|= 0.160D-02 |PRATT|= 0.164D-03 ANGLE=  77.8 DEGREES
:DIRB :  |BROYD|= 0.972D-03 |PRATT|= 0.217D-03 ANGLE=  99.5 DEGREES
:DIRB :  |BROYD|= 0.479D-02 |PRATT|= 0.271D-03 ANGLE=  84.2 DEGREES
:DIRB :  |BROYD|= 0.513D-02 |PRATT|= 0.210D-03 ANGLE=  84.1 DEGREES
:DIRB :  |BROYD|= 0.330D-03 |PRATT|= 0.105D-03 ANGLE=  57.2 DEGREES
:DIRB :  |BROYD|= 0.140D-02 |PRATT|= 0.730D-04 ANGLE=  97.9 DEGREES
:DIRB :  |BROYD|= 0.165D-02 |PRATT|= 0.528D-04 ANGLE= 113.2 DEGREES
:DIRB :  |BROYD|= 0.149D-02 |PRATT|= 0.606D-04 ANGLE=  66.0 DEGREES
:DIRB :  |BROYD|= 0.182D-02 |PRATT|= 0.902D-04 ANGLE=  97.1 DEGREES
:DIRB :  |BROYD|= 0.606D-04 |PRATT|= 0.474D-04 ANGLE=   0.0 DEGREES
:DIRB :  |BROYD|= 0.704D-04 |PRATT|= 0.470D-04 ANGLE=   1.3 DEGREES
:DIRB :  |BROYD|= 0.235D-03 |PRATT|= 0.467D-04 ANGLE=   1.2 DEGREES
:DIRB :  |BROYD|= 0.354D-03 |PRATT|= 0.458D-04 ANGLE=   3.0 DEGREES
:DIRB :  |BROYD|= 0.120D-02 |PRATT|= 0.447D-04 ANGLE=   4.1 DEGREES
:DIRB :  |BROYD|= 0.253D-02 |PRATT|= 0.408D-04 ANGLE=   8.7 DEGREES
:DIRB :  |BROYD|= 0.123D-02 |PRATT|= 0.451D-04 ANGLE= 120.2 DEGREES
:DIRB :  |BROYD|= 0.815D-03 |PRATT|= 0.370D-04 ANGLE=   7.9 DEGREES
:DIRB :  |BROYD|= 0.640D-02 |PRATT|= 0.346D-04 ANGLE=  10.5 DEGREES
:DIRB :  |BROYD|= 0.708D-03 |PRATT|= 0.122D-03 ANGLE=  84.0 DEGREES
:DIRB :  |BROYD|= 0.102D-02 |PRATT|= 0.703D-04 ANGLE=  93.9 DEGREES
:DIRB :  |BROYD|= 0.145D-02 |PRATT|= 0.140D-03 ANGLE=  91.4 DEGREES
:DIRB :  |BROYD|= 0.398D-03 |PRATT|= 0.192D-03 ANGLE=  94.0 DEGREES
:DIRB :  |BROYD|= 0.184D-02 |PRATT|= 0.256D-03 ANGLE=  92.5 DEGREES
:DIRB :  |BROYD|= 0.123D-02 |PRATT|= 0.312D-03 ANGLE=  92.8 DEGREES
:DIRB :  |BROYD|= 0.322D-02 |PRATT|= 0.364D-03 ANGLE=  91.0 DEGREES
:DIRB :  |BROYD|= 0.285D-02 |PRATT|= 0.545D-03 ANGLE=  80.7 DEGREES
:DIRB :  |BROYD|= 0.101D-02 |PRATT|= 0.307D-03 ANGLE=  73.0 DEGREES
:DIRB :  |BROYD|= 0.461D-02 |PRATT|= 0.371D-03 ANGLE=  83.9 DEGREES
:DIRB :  |BROYD|= 0.119D-03 |PRATT|= 0.192D-03 ANGLE=   0.0 DEGREES
:DIRB :  |BROYD|= 0.516D-04 |PRATT|= 0.717D-04 ANGLE=  33.7 DEGREES
:DIRB :  |BROYD|= 0.354D-04 |PRATT|= 0.341D-04 ANGLE=   9.3 DEGREES

Does my mixing parameters are correct? How to decide the mixing parameters are good?
Does my results converged? From total energy or charge? What time I must reduce the mixing parameter? 
And what time I must use the PRATT scheme?

Best Wish to You!

Yonghua
 





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