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We calculated the same system in rectangular cell with the same
R0, RMT, RKmax, Kmesh, which cutoff of RKmax and Kmesh were
<br> checked for the best value in rectangular cell.
<br> For pure Si, we chose the RMT=2.0 and it is enough also
from result of calculation in the rectangular cell, we found 2.1
is enough. You
<br> should know this system in rectangular cell (with the
same input) has not any problem.
<p> <font color="#FF0000">please pay attention to ENE from *.scf_mini
file</font>
<br> :ENE : ********** TOTAL ENERGY IN Ry =
-23195.866722
<br> -23195.865845
<br> -23195.864800
<br> -23195.863086
<br> -23195.861158
<br> -23195.860185
<br> -23195.859217
<br> -23195.858374
<br> -23195.857523
<br> -23195.856575
<br> -23195.855670
<br> -23195.855340
<br> -23195.854735
<br> -23195.854245
<br> -23195.853730
<br> -23195.853279
<br> -23195.852850
<br> -23195.852424
<br> -23195.852001
<br> -23195.851616
<br> -23195.851439
<br> -23195.851141
<br> -23195.850846
<br> -23195.850551
<br> -23195.850268
<br> -23195.849977
<br> -23195.849677
<br> -23195.849356
<br> -23195.849052
<br> -23195.848736
<br> -23195.848427
<br> -23195.848282
<br> -23195.847994
<br> -23195.847696
<br> -23195.847395
<br> -23195.847078
<br> -23195.846800
<br> -23195.846704
<br> -23195.846448
<br> -23195.846170
<br> -23195.845886
<br> -23195.845619
<br> -23195.845488
<br> -23195.845262
<br> -23195.844980
<br> -23195.844712
<br> -23195.844437
<br> -23195.844169
<br> -23195.843903
<br> -23195.843648
<br> -23195.843351
<br> -23195.843057
<br> -23195.842779
<br> -23195.842555
<br> -23195.842255
<br> -23195.841947
<br> -23195.841703
<br> -23195.841454
<br> -23195.841199
<br> -23195.840965
<br> -23195.840735
<br> -23195.840516
<br> -23195.840320
<br> -23195.840116
<br> -23195.839955
<br> -23195.839776
<br> -23195.839585
<br> -23195.839380
<br> -23195.839157
<br> -23195.838983
<br> -23195.838794
<br> -23195.838614
<br> -23195.838405
<br> -23195.838241
<br> -23195.838066
<br> -23195.837942
<br> -23195.837803
<br> -23195.837607
<br> -23195.837435
<br> -23195.837250
<br> -23195.837061
<br> -23195.836900
<br> -23195.836749
<br> -23195.836567
<br> -23195.836482
<br> -23195.836328
<br> -23195.836175
<br> -23195.836003
<br> -23195.835841
<br> -23195.835686
<br> -23195.835518
<br> -23195.835371
<br> -23195.835195
<br> -23195.835059
<br> -23195.834906
<br> -23195.834824
<br> -23195.834668
<br> -23195.834522
<br> -23195.834378
<br> -23195.834233
<br> -23195.834086
<br> -23195.833928
<br> -23195.833788
<br> -23195.833627
<br> -23195.833471
<br> -23195.833322
<br> -23195.833251
<br> -23195.833127
<br> -23195.832988
<br> -23195.832847
<br> -23195.832707
<br> -23195.832575
<br> -23195.832445
<br> -23195.832312
<br> -23195.832187
<br> -23195.832059
<br> -23195.831933
<br> -23195.831863
<br> -23195.831735
<br> -23195.831614
<br> -23195.831494
<br> -23195.831375
<br> -23195.831253
<br> -23195.831121
<br> -23195.831014
<br> -23195.830903
<br> -23195.830799
<br> -23195.830680
<br> -23195.830604
<br> -23195.830511
<br> -23195.830389
<br> -23195.830302
<br> -23195.830166
<br> -23195.830056
<br> -23195.829975
<br> -23195.829851
<br> -23195.829743
<br> -23195.829750
<br> -23195.829685
<br> -23195.829562
<br> -23195.829416
<br> -23195.829300
<br> -23195.829178
<br> -23195.829051
<br> -23195.828926
<br> -23195.828816
<br> -23195.828696
<p> <font color="#FF0000"> DIS from *.scf_mini file</font>
<br> :DIS : CHARGE DISTANCE
0.0005254
<br> 0.0003273
<br> 0.0001723
<br> 0.0001516
<br> 0.0001649
<br> 0.0003842
<br> 0.0004354
<br> 0.0004929
<br> 0.0002398
<br> 0.0005120
<br> 0.0007567
<br> 0.0006000
<br> 0.0005259
<br> 0.0004710
<br> 0.0004448
<br> 0.0004202
<br> 0.0004010
<br> 0.0003823
<br> 0.0003645
<br> 0.0003386
<br> 0.0003435
<br> 0.0003376
<br> 0.0003450
<br> 0.0003267
<br> 0.0003338
<br> 0.0003083
<br> 0.0002859
<br> 0.0002784
<br> 0.0002716
<br> 0.0002634
<br> 0.0002646
<br> 0.0002245
<br> 0.0002209
<br> 0.0002282
<br> 0.0002286
<br> 0.0002222
<br> 0.0002347
<br> 0.0001897
<br> 0.0001797
<br> 0.0001817
<br> 0.0001840
<br> 0.0002016
<br> 0.0001651
<br> 0.0001562
<br> 0.0001657
<br> 0.0001660
<br> 0.0001620
<br> 0.0001582
<br> 0.0001535
<br> 0.0001467
<br> 0.0001406
<br> 0.0001395
<br> 0.0001071
<br> 0.0001146
<br> 0.0001393
<br> 0.0001479
<br> 0.0001484
<br> 0.0001493
<br> 0.0001508
<br> 0.0001521
<br> 0.0001530
<br> 0.0001534
<br> 0.0001536
<br> 0.0001543
<br> 0.0001362
<br> 0.0001462
<br> 0.0001556
<br> 0.0001564
<br> 0.0001561
<br> 0.0001570
<br> 0.0001582
<br> 0.0001587
<br> 0.0001598
<br> 0.0001606
<br> 0.0001614
<br> 0.0001412
<br> 0.0001558
<br> 0.0001636
<br> 0.0001633
<br> 0.0001623
<br> 0.0001633
<br> 0.0001637
<br> 0.0001637
<br> 0.0001612
<br> 0.0001510
<br> 0.0001584
<br> 0.0001649
<br> 0.0001648
<br> 0.0001634
<br> 0.0001650
<br> 0.0001649
<br> 0.0001650
<br> 0.0001648
<br> 0.0001656
<br> 0.0001631
<br> 0.0001597
<br> 0.0001586
<br> 0.0001634
<br> 0.0001653
<br> 0.0001645
<br> 0.0001649
<br> 0.0001648
<br> 0.0001394
<br> 0.0001769
<br> 0.0001673
<br> 0.0001619
<br> 0.0001438
<br> 0.0001721
<br> 0.0001604
<br> 0.0001604
<br> 0.0001636
<br> 0.0001638
<br> 0.0001627
<br> 0.0001642
<br> 0.0001626
<br> 0.0001624
<br> 0.0001635
<br> 0.0001454
<br> 0.0001729
<br> 0.0001574
<br> 0.0001635
<br> 0.0001614
<br> 0.0001644
<br> 0.0001616
<br> 0.0001650
<br> 0.0001639
<br> 0.0001639
<br> 0.0001644
<br> 0.0001507
<br> 0.0001643
<br> 0.0001609
<br> 0.0001640
<br> 0.0001606
<br> 0.0001648
<br> 0.0001671
<br> 0.0001630
<br> 0.0001736
<br> 0.0001471
<br> 0.0000957
<br> 0.0001567
<br> 0.0001622
<br> 0.0001552
<br> 0.0001506
<br> 0.0001497
<br> 0.0001507
<br> 0.0001511
<br> 0.0001581
<br>
<p> <font color="#FF0000">Force for first and last two iterations
from *.scf_mini file</font><font color="#999999"></font>
<p><font color="#999999"> :FGL001: 1.ATOM
24.059 -16.881
-4.469</font>
<br> :FGL002: 2.ATOM
-6.802 9.612
11.051
<br> :FGL003: 3.ATOM
-4.368 3.764
4.618
<br> :FGL004: 4.ATOM
-20.239 35.836
31.756
<br> :FGL005: 5.ATOM
3.157 13.709
12.698
<br> :FGL006: 6.ATOM
0.940 15.235
12.055
<br> :FGL007: 7.ATOM
-12.235 15.651
12.699
<br> :FGL008: 8.ATOM
-8.978 11.244
11.697
<br> :FGL009: 9.ATOM
-3.306 12.310
8.888
<br> :FGL010: 10.ATOM
1.628 2.925
0.406
<br> :FGL011: 11.ATOM
-4.995 13.456
18.024
<br> :FGL012: 12.ATOM
-5.050 7.108
6.447
<br> :FGL013: 13.ATOM
-1.347 -1.638
-1.134
<br><font color="#999999"> :FGL014: 14.ATOM
-26.940 44.450
37.416</font>
<br><font color="#999999"> :FGL015: 15.ATOM
-35.284 47.530
38.351</font>
<br><font color="#999999"> :FGL016: 16.ATOM
-11.786 49.034
40.891</font>
<br><font color="#999999"> :FGL017: 17.ATOM
-40.286 43.123
33.653</font>
<p> ********************************************************************************************
<br> <font color="#999999">:FGL001: 1.ATOM
24.123 -25.233
-18.147</font>
<br> :FGL002: 2.ATOM
-0.173 -0.104
-0.386
<br> :FGL003: 3.ATOM
0.268 1.231
1.113
<br> :FGL004: 4.ATOM
0.019 0.425
0.158
<br> :FGL005: 5.ATOM
0.241 1.509
1.160
<br> :FGL006: 6.ATOM
0.553 2.056
2.128
<br> :FGL007: 7.ATOM
-0.231 -0.481
-0.416
<br> :FGL008: 8.ATOM
0.253 1.112
1.143
<br> :FGL009: 9.ATOM
0.212 0.789
1.032
<br> :FGL010: 10.ATOM
0.138 0.268
0.456
<br> :FGL011: 11.ATOM
0.046 -0.077
0.241
<br> :FGL012: 12.ATOM
-0.034 0.100
0.040
<br> :FGL013: 13.ATOM
0.054 0.239
0.435
<br><font color="#999999"> :FGL014: 14.ATOM
-26.826 46.568
42.144</font>
<br><font color="#999999"> :FGL015: 15.ATOM
-37.760 58.469
46.499</font>
<br><font color="#999999"> :FGL016: 16.ATOM
-14.238 57.585
50.945</font>
<br><font color="#999999"> :FGL017: 17.ATOM
-42.535 46.324
36.899</font>
<p> **********************************************************************************************
<br><font color="#999999"> :FGL001: 1.ATOM
24.118 -25.266
-18.214</font>
<br> :FGL002: 2.ATOM
-0.154 -0.133
-0.394
<br> :FGL003: 3.ATOM
0.239 1.090
0.984
<br> :FGL004: 4.ATOM
0.026 0.395
0.156
<br> :FGL005: 5.ATOM
0.214 1.413
1.077
<br> :FGL006: 6.ATOM
0.485 1.857
1.915
<br> :FGL007: 7.ATOM
-0.213 -0.425
-0.354
<br> :FGL008: 8.ATOM
0.240 1.045
1.081
<br> :FGL009: 9.ATOM
0.187 0.712
0.931
<br> :FGL010: 10.ATOM
0.124 0.197
0.376
<br> :FGL011: 11.ATOM
0.059 -0.077
0.226
<br> :FGL012: 12.ATOM
-0.030 0.105
0.044
<br> :FGL013: 13.ATOM
0.039 0.202
0.389
<br><font color="#999999"> :FGL014: 14.ATOM
-26.793 46.586
42.160</font>
<br><font color="#999999"> :FGL015: 15.ATOM
-37.740 58.490
46.507</font>
<br><font color="#999999"> :FGL016: 16.ATOM
-14.240 57.598
50.960</font>
<br><font color="#999999"> :FGL017: 17.ATOM
-42.525 46.336
36.912</font>
<p> <font color="#FF0000">Please keep in your mind that the positions
of first atom and last four atoms are fixed. here you can see *.inM file.</font>
<p> NEWT 2.0
#(NOSE, NEWT, BFGS, MOLD, tolf (a4,f5.2))
<br> 0.0 0.0 0.0 0.0 # Atom1
<br> 0.5 0.5 0.5 0.5 # Atom2
<br> 0.5 0.5 0.5 0.5 # Atom3
<br> 0.5 0.5 0.5 0.5 # Atom4
<br> 0.5 0.5 0.5 0.5 # Atom5
<br> 0.5 0.5 0.5 0.5 # Atom6
<br> 0.5 0.5 0.5 0.5 # Atom7
<br> 0.5 0.5 0.5 0.5 # Atom8
<br> 0.5 0.5 0.5 0.5 # Atom9
<br> 0.5 0.5 0.5 0.5 # Atom10
<br> 0.5 0.5 0.5 0.5 # Atom11
<br> 0.5 0.5 0.5 0.5 # Atom12
<br> 0.5 0.5 0.5 0.5 # Atom13
<br> 0.0 0.0 0.0 0.0 # Atom14 (NOSE,
MOLD:Masse, delta t, T, nose-frequency)
<br> 0.0 0.0 0.0 0.0 # Atom15 (NEWT:
1,2,3:delta, 4:eta(1=MOLD))
<br> 0.0 0.0 0.0 0.0 # Atom16 (BFGS,
NEWT: [ 1 || 2 || 3 ] = 0 constraint)
<br> 0.0 0.0 0.0 0.0 # Atom17
<p> thank you for your attention,
<br> Mahbube.
<p> Peter Blaha wrote:
<p> I just noticed that your R0 for Mn is fairly large
and not the WIEN2k
<br> default. maybe this results in wrong forces, where
zero force does not
<br> correspond to E-min.
<br> Another point: Mn as 3d element should have a larger
sphere than Si
<br> Just another silly check: Are you sure you converged
with -fc and have the
<br> valence forces in case.scf_mini.
<br> </html>