[Wien] non-rectangular cell
Mahbube Hortamani
hortaman at fhi-berlin.mpg.de
Sun Jun 20 15:11:39 CEST 2004
We calculated the same system in rectangular cell with the same R0, RMT, RKmax,
Kmesh, which cutoff of RKmax and Kmesh were
checked for the best value in rectangular cell.
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
should know this system in rectangular cell (with the same input) has not any
problem.
please pay attention to ENE from *.scf_mini file
:ENE : ********** TOTAL ENERGY IN Ry = -23195.866722
-23195.865845
-23195.864800
-23195.863086
-23195.861158
-23195.860185
-23195.859217
-23195.858374
-23195.857523
-23195.856575
-23195.855670
-23195.855340
-23195.854735
-23195.854245
-23195.853730
-23195.853279
-23195.852850
-23195.852424
-23195.852001
-23195.851616
-23195.851439
-23195.851141
-23195.850846
-23195.850551
-23195.850268
-23195.849977
-23195.849677
-23195.849356
-23195.849052
-23195.848736
-23195.848427
-23195.848282
-23195.847994
-23195.847696
-23195.847395
-23195.847078
-23195.846800
-23195.846704
-23195.846448
-23195.846170
-23195.845886
-23195.845619
-23195.845488
-23195.845262
-23195.844980
-23195.844712
-23195.844437
-23195.844169
-23195.843903
-23195.843648
-23195.843351
-23195.843057
-23195.842779
-23195.842555
-23195.842255
-23195.841947
-23195.841703
-23195.841454
-23195.841199
-23195.840965
-23195.840735
-23195.840516
-23195.840320
-23195.840116
-23195.839955
-23195.839776
-23195.839585
-23195.839380
-23195.839157
-23195.838983
-23195.838794
-23195.838614
-23195.838405
-23195.838241
-23195.838066
-23195.837942
-23195.837803
-23195.837607
-23195.837435
-23195.837250
-23195.837061
-23195.836900
-23195.836749
-23195.836567
-23195.836482
-23195.836328
-23195.836175
-23195.836003
-23195.835841
-23195.835686
-23195.835518
-23195.835371
-23195.835195
-23195.835059
-23195.834906
-23195.834824
-23195.834668
-23195.834522
-23195.834378
-23195.834233
-23195.834086
-23195.833928
-23195.833788
-23195.833627
-23195.833471
-23195.833322
-23195.833251
-23195.833127
-23195.832988
-23195.832847
-23195.832707
-23195.832575
-23195.832445
-23195.832312
-23195.832187
-23195.832059
-23195.831933
-23195.831863
-23195.831735
-23195.831614
-23195.831494
-23195.831375
-23195.831253
-23195.831121
-23195.831014
-23195.830903
-23195.830799
-23195.830680
-23195.830604
-23195.830511
-23195.830389
-23195.830302
-23195.830166
-23195.830056
-23195.829975
-23195.829851
-23195.829743
-23195.829750
-23195.829685
-23195.829562
-23195.829416
-23195.829300
-23195.829178
-23195.829051
-23195.828926
-23195.828816
-23195.828696
DIS from *.scf_mini file
:DIS : CHARGE DISTANCE 0.0005254
0.0003273
0.0001723
0.0001516
0.0001649
0.0003842
0.0004354
0.0004929
0.0002398
0.0005120
0.0007567
0.0006000
0.0005259
0.0004710
0.0004448
0.0004202
0.0004010
0.0003823
0.0003645
0.0003386
0.0003435
0.0003376
0.0003450
0.0003267
0.0003338
0.0003083
0.0002859
0.0002784
0.0002716
0.0002634
0.0002646
0.0002245
0.0002209
0.0002282
0.0002286
0.0002222
0.0002347
0.0001897
0.0001797
0.0001817
0.0001840
0.0002016
0.0001651
0.0001562
0.0001657
0.0001660
0.0001620
0.0001582
0.0001535
0.0001467
0.0001406
0.0001395
0.0001071
0.0001146
0.0001393
0.0001479
0.0001484
0.0001493
0.0001508
0.0001521
0.0001530
0.0001534
0.0001536
0.0001543
0.0001362
0.0001462
0.0001556
0.0001564
0.0001561
0.0001570
0.0001582
0.0001587
0.0001598
0.0001606
0.0001614
0.0001412
0.0001558
0.0001636
0.0001633
0.0001623
0.0001633
0.0001637
0.0001637
0.0001612
0.0001510
0.0001584
0.0001649
0.0001648
0.0001634
0.0001650
0.0001649
0.0001650
0.0001648
0.0001656
0.0001631
0.0001597
0.0001586
0.0001634
0.0001653
0.0001645
0.0001649
0.0001648
0.0001394
0.0001769
0.0001673
0.0001619
0.0001438
0.0001721
0.0001604
0.0001604
0.0001636
0.0001638
0.0001627
0.0001642
0.0001626
0.0001624
0.0001635
0.0001454
0.0001729
0.0001574
0.0001635
0.0001614
0.0001644
0.0001616
0.0001650
0.0001639
0.0001639
0.0001644
0.0001507
0.0001643
0.0001609
0.0001640
0.0001606
0.0001648
0.0001671
0.0001630
0.0001736
0.0001471
0.0000957
0.0001567
0.0001622
0.0001552
0.0001506
0.0001497
0.0001507
0.0001511
0.0001581
Force for first and last two iterations from *.scf_mini file
:FGL001: 1.ATOM 24.059 -16.881 -4.469
:FGL002: 2.ATOM -6.802 9.612 11.051
:FGL003: 3.ATOM -4.368 3.764 4.618
:FGL004: 4.ATOM -20.239 35.836 31.756
:FGL005: 5.ATOM 3.157 13.709 12.698
:FGL006: 6.ATOM 0.940 15.235 12.055
:FGL007: 7.ATOM -12.235 15.651 12.699
:FGL008: 8.ATOM -8.978 11.244 11.697
:FGL009: 9.ATOM -3.306 12.310 8.888
:FGL010: 10.ATOM 1.628 2.925 0.406
:FGL011: 11.ATOM -4.995 13.456 18.024
:FGL012: 12.ATOM -5.050 7.108 6.447
:FGL013: 13.ATOM -1.347 -1.638 -1.134
:FGL014: 14.ATOM -26.940 44.450 37.416
:FGL015: 15.ATOM -35.284 47.530 38.351
:FGL016: 16.ATOM -11.786 49.034 40.891
:FGL017: 17.ATOM -40.286 43.123 33.653
********************************************************************************************
:FGL001: 1.ATOM 24.123 -25.233 -18.147
:FGL002: 2.ATOM -0.173 -0.104 -0.386
:FGL003: 3.ATOM 0.268 1.231 1.113
:FGL004: 4.ATOM 0.019 0.425 0.158
:FGL005: 5.ATOM 0.241 1.509 1.160
:FGL006: 6.ATOM 0.553 2.056 2.128
:FGL007: 7.ATOM -0.231 -0.481 -0.416
:FGL008: 8.ATOM 0.253 1.112 1.143
:FGL009: 9.ATOM 0.212 0.789 1.032
:FGL010: 10.ATOM 0.138 0.268 0.456
:FGL011: 11.ATOM 0.046 -0.077 0.241
:FGL012: 12.ATOM -0.034 0.100 0.040
:FGL013: 13.ATOM 0.054 0.239 0.435
:FGL014: 14.ATOM -26.826 46.568 42.144
:FGL015: 15.ATOM -37.760 58.469 46.499
:FGL016: 16.ATOM -14.238 57.585 50.945
:FGL017: 17.ATOM -42.535 46.324 36.899
**********************************************************************************************
:FGL001: 1.ATOM 24.118 -25.266 -18.214
:FGL002: 2.ATOM -0.154 -0.133 -0.394
:FGL003: 3.ATOM 0.239 1.090 0.984
:FGL004: 4.ATOM 0.026 0.395 0.156
:FGL005: 5.ATOM 0.214 1.413 1.077
:FGL006: 6.ATOM 0.485 1.857 1.915
:FGL007: 7.ATOM -0.213 -0.425 -0.354
:FGL008: 8.ATOM 0.240 1.045 1.081
:FGL009: 9.ATOM 0.187 0.712 0.931
:FGL010: 10.ATOM 0.124 0.197 0.376
:FGL011: 11.ATOM 0.059 -0.077 0.226
:FGL012: 12.ATOM -0.030 0.105 0.044
:FGL013: 13.ATOM 0.039 0.202 0.389
:FGL014: 14.ATOM -26.793 46.586 42.160
:FGL015: 15.ATOM -37.740 58.490 46.507
:FGL016: 16.ATOM -14.240 57.598 50.960
:FGL017: 17.ATOM -42.525 46.336 36.912
Please keep in your mind that the positions of first atom and last four atoms are
fixed. here you can see *.inM file.
NEWT 2.0 #(NOSE, NEWT, BFGS, MOLD, tolf (a4,f5.2))
0.0 0.0 0.0 0.0 # Atom1
0.5 0.5 0.5 0.5 # Atom2
0.5 0.5 0.5 0.5 # Atom3
0.5 0.5 0.5 0.5 # Atom4
0.5 0.5 0.5 0.5 # Atom5
0.5 0.5 0.5 0.5 # Atom6
0.5 0.5 0.5 0.5 # Atom7
0.5 0.5 0.5 0.5 # Atom8
0.5 0.5 0.5 0.5 # Atom9
0.5 0.5 0.5 0.5 # Atom10
0.5 0.5 0.5 0.5 # Atom11
0.5 0.5 0.5 0.5 # Atom12
0.5 0.5 0.5 0.5 # Atom13
0.0 0.0 0.0 0.0 # Atom14 (NOSE, MOLD:Masse, delta t, T, nose-frequency)
0.0 0.0 0.0 0.0 # Atom15 (NEWT: 1,2,3:delta, 4:eta(1=MOLD))
0.0 0.0 0.0 0.0 # Atom16 (BFGS, NEWT: [ 1 || 2 || 3 ] = 0 constraint)
0.0 0.0 0.0 0.0 # Atom17
thank you for your attention,
Mahbube.
Peter Blaha wrote:
I just noticed that your R0 for Mn is fairly large and not the WIEN2k
default. maybe this results in wrong forces, where zero force does not
correspond to E-min.
Another point: Mn as 3d element should have a larger sphere than Si
Just another silly check: Are you sure you converged with -fc and have the
valence forces in case.scf_mini.
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