[Wien] How to set the mixing parameters?
liyh
lyhua at fudan.edu.cn
Sat May 14 06:30:54 CEST 2005
Dear WIEN users,
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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