[Re:03] Step-wise shift of total energy along with lattice constants

Posted on : February 26, 2017 (Sun) 19:56:16

by Hitoshi GOMI

Dear KKR administrator,

I tried the following input with and without your suggestion, but both calculations show the same energy jump at between a=5.5 and 5.6 Bohr.

c------------------------------------------------------------
go data/bccPt
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
bcc 5.60, , , , , ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 1.2 sra mjw nmag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 4 200 0.01
c------------------------------------------------------------
c ntyp
1
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Pt 1 1 0.0 2
78 100
c------------------------------------------------------------
c natm
1
c------------------------------------------------------------
c atmicx atmtyp
0 0 0 Pt
c------------------------------------------------------------



Following the total energy with decreasing the lttice constant.
# a(Bohr) Energy(Ry)
6.60 -36804.667463414
6.50 -36804.690033507
6.40 -36804.712063384
6.30 -36804.733114209
6.20 -36804.752647273
6.10 -36804.769324504
6.00 -36804.779290960
5.90 -36804.781558124
5.80 -36804.775368583
5.70 -36804.759709762
5.60 -36804.733832340
5.50 -36824.482094153
5.40 -36824.426626461
5.30 -36824.352951349
5.20 -36824.260076372



I did not find any change in parameters, even without the modification of source/spmain.f.

out/bccPt_5.20.out: last= 243 np= 19 nt= 273 nrpt= 169 nk= 29 nd= 1
out/bccPt_5.30.out: last= 243 np= 19 nt= 273 nrpt= 169 nk= 29 nd= 1
out/bccPt_5.40.out: last= 243 np= 19 nt= 273 nrpt= 169 nk= 29 nd= 1
out/bccPt_5.50.out: last= 243 np= 19 nt= 273 nrpt= 169 nk= 29 nd= 1
out/bccPt_5.60.out: last= 243 np= 19 nt= 273 nrpt= 169 nk= 29 nd= 1
out/bccPt_5.70.out: last= 243 np= 19 nt= 273 nrpt= 169 nk= 29 nd= 1
out/bccPt_5.80.out: last= 243 np= 19 nt= 273 nrpt= 169 nk= 29 nd= 1
out/bccPt_5.90.out: last= 243 np= 19 nt= 273 nrpt= 169 nk= 29 nd= 1
out/bccPt_6.00.out: last= 243 np= 19 nt= 273 nrpt= 169 nk= 29 nd= 1
out/bccPt_6.10.out: last= 243 np= 19 nt= 273 nrpt= 169 nk= 29 nd= 1
out/bccPt_6.20.out: last= 243 np= 19 nt= 273 nrpt= 169 nk= 29 nd= 1
out/bccPt_6.30.out: last= 243 np= 19 nt= 273 nrpt= 169 nk= 29 nd= 1
out/bccPt_6.40.out: last= 243 np= 19 nt= 273 nrpt= 169 nk= 29 nd= 1
out/bccPt_6.50.out: last= 243 np= 19 nt= 273 nrpt= 169 nk= 29 nd= 1
out/bccPt_6.60.out: last= 243 np= 19 nt= 273 nrpt= 169 nk= 29 nd= 1

Hitoshi