[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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