[Wien] X-ray structure factors of independent atom model (IAM) for pure copper by Wien2k

Tue Oct 3 11:05:19 CEST 2017

Hi,

during initialization (init_lapw) only LDA/GGA methods can be used to
generate case.clmsum. By default this the GGA PBE. Hartree-Fock is not
implemented in the program lstart (called by init_lapw) to calculate
the isolated atoms.

FT

On Tuesday 2017-10-03 10:54, Ding Peng wrote:

>Date: Tue, 3 Oct 2017 10:54:48
>From: Ding Peng <ding.peng at monash.edu>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>Subject: [Wien] X-ray structure factors of independent atom model (IAM) for
>    pure copper by Wien2k
>
>Dear Wien2k Users and experts,
>I am runnning wien2k version 16.0 on my Linux PC with operating system ubuntu 16.04LTS, Intel fortran compiler and Intel MKL library. The purpose of my calculations is to get X-ray structure factors Fg from case.clmsum by lapw3.
>
>In order to calculate the X-ray structure factors of pure Cu (FCC structure) for independent atom model(IAM) by Wien2k, I just use the starting point (without any SCF iterative calculations) for the DFT calculation (before the first SCF iteration cycle), which is
>build up from superposition of isolated Cu atoms' electron densities. In details, I ran the command "init_lapw -b -ecut -9 -numk 10000" to get Hartree-Fock calculations and generate the file case.clmsum. Then I used the file case.clmsum to calculate the X-ray
>structure factors Fg by lapw3 (I use the normalization option "TOT"). However, these X-ray structure factors for IAM are quite different from the ones calculated by conventional Hartree-Fock method (Doyle & Turner, 1968). I am not sure if this treatment
>(super-positioning electron densities of each atoms calculated by Hartree-Fock method within the lattice) is right to calculate the X-ray structure factors for independent atom model.
>
>The comparison between X-ray structure factors of Cu for IAM calculated by Wien2k Hartree-Fock method and X-ray structure factors of Cu for IAM calculated by conventional Hartree-Fock method published by Doyle and Turner in 1968 are shown in Appendix.
>
>
>(PS: Dear Professor Peter Blaha, sorry for creating a new topic as I think it is essential to get a new title to highlight my question.)
>
>
>Many thanks,
>
>Ding
>
>
>
>Appendix:
>
>
>           SIN O/L (A-1)
>           Fg (HF by Wien2k)
>       Fg (conventional HF)
>0.239697
>21.680524
>22.072255
>0.276778
>20.373798
>20.718111
>0.391424
>16.675340
>16.775797
>0.458985
>14.774200
>14.774574
>0.479394
>14.245854
>14.226832
>0.553556
>12.514238
>12.456392
>0.603224
>11.519304
>11.452868
>0.618895
>11.232016
>11.164372
>0.677965
>10.257391
>10.188971
>0.719091
>9.673179
>9.606391
>0.719091
>9.673237
>9.606391
>0.782847
>8.903187
>8.841178
>0.818721
>8.533929
>8.475735
>0.830335
>8.423043
>8.366426
>0.830335
>8.422887
>8.366426
>0.875250
>8.031087
>7.981109
>0.907478
>7.781986
>7.737600
>0.917969
>7.706146
>7.663635
>0.958788
>7.432459
>7.397940
>0.988296
>7.253918
>7.225266
>0.988296
>7.253931
>7.225266
>0.997938
>7.198720
>7.171950
>1.035609
>6.996050
>6.976545
>1.062987
>6.860375
>6.845835
>1.062987
>6.860360
>6.845835
>1.107113
>6.658944
>6.651488
>1.132764
>6.549920
>6.546141
>1.141186
>6.515350
>6.512588
>1.141186
>6.515368
>6.512588
>1.174271
>6.384244
>6.385065
>1.174271
>6.384160
>6.385065
>1.198485
>6.292505
>6.295471
>1.198485
>6.292501
>6.295471
>1.206448
>6.263055
>6.266599
>1.237790
>6.149958
>6.155421
>1.260785
>6.069617
>6.075993
>1.260785
>6.069649
>6.075993
>1.268357
>6.043558
>6.050177
>1.298205
>5.942713
>5.949832
>1.320148
>5.870116
>5.877303
>1.355931
>5.754064
>5.760846
>1.376954
>5.686945
>5.693291
>1.376954
>5.686973
>5.693291
>1.376954
>5.686994
>5.693291
>1.383891
>5.664967
>5.671122
>1.383891
>5.664958
>5.671122
>1.411297
>5.578773
>5.584057
>1.411297
>5.578767
>5.584057
>1.431508
>5.515776
>5.520329
>1.431508
>5.515795
>5.520329
>1.438182
>5.495072
>5.499365
>1.438182
>5.495084
>5.499365
>1.484058
>5.353803
>5.356224
>1.490496
>5.334083
>5.336260
>1.490496
>5.334101
>5.336260
>1.515977
>5.256405
>5.257531
>1.534809
>5.199195
>5.199620
>1.534809
>5.199178
>5.199620
>1.565694
>5.105846
>5.105151
>1.583936
>5.050938
>5.049644
>1.583936
>5.050939
>5.049644
>1.583936
>5.050923
>5.049644
>1.589970
>5.032812
>5.031332
>1.589970
>5.032810
>5.031332
>1.613880
>4.961133
>4.959005
>1.613880
>4.961126
>4.959005
>1.631583
>4.908235
>4.905707
>1.631583
>4.908230
>4.905707
>1.637442
>4.890759
>4.888117
>1.660669
>4.821677
>4.818620
>1.660669
>4.821717
>4.818620
>1.677879
>4.770659
>4.767386
>1.677879
>4.770681
>4.767386
>1.683576
>4.753852
>4.750474
>1.706175
>4.687160
>4.683641
>1.706175
>4.687180
>4.683641
>1.722930
>4.637952
>4.634358
>1.722930
>4.637930
>4.634358
>1.750499
>4.557355
>4.553785
>1.766834
>4.509857
>4.506361
>1.772245
>4.494162
>4.490703
>1.772245
>4.494171
>4.490703
>1.772245
>4.494153
>4.490703
>1.793728
>4.432091
>4.428816
>1.809672
>4.386265
>4.383169
>1.809672
>4.386257
>4.383169
>1.809672
>4.386226
>4.383169
>1.809672
>4.386255
>4.383169
>1.814956
>4.371100
>4.368098
>1.835939
>4.311224
>4.308525
>1.851520
>4.267036
>4.264582
>1.851520
>4.267036
>4.264582
>1.851520
>4.267035
>4.264582
>1.856685
>4.252438
>4.250074
>1.856685
>4.252440
>4.250074
>1.877201
>4.194702
>4.192722
>1.892443
>4.152083
>4.150417
>1.892443
>4.152091
>4.150417
>1.917576
>4.082360
>4.081232
>1.932499
>4.041307
>4.040501
>1.932499
>4.041299
>4.040501
>1.937447
>4.027752
>4.027053
>1.937447
>4.027730
>4.027053
>1.957117
>3.974111
>3.973890
>1.957117
>3.974118
>3.973890
>1.957117
>3.974113
>3.973890
>1.971741
>3.934562
>3.934673
>1.971741
>3.934577
>3.934673
>1.976592
>3.921500
>3.921725
>1.976592
>3.921496
>3.921725
>1.995876
>3.869877
>3.870538
>
>
>
>
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