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

Tue Oct 3 10:54:48 CEST 2017

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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