[Re:04] How to increase the maximum number of atoms ?

Posted on : November 17, 2016 (Thu) 23:23:00

by Andrei Baranovskiy

Sure, I'll be very appreciated if you check it.
Best regards,
Andrei.

c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
aux
0.0 1.0 1.0
1.0 0.0 1.0
1.0 1.0 0.0
7.061
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 2.0 srals mjw nmag init
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 7 200 0.005
c------------------------------------------------------------
c ntyp
2
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
B 1 1.0 0.0 2
5 100
Yb 1 1.0 0.0 3
70 100
c------------------------------------------------------------
c natm
7
c------------------------------------------------------------
c atmicx(in the unit of a) atmtyp
-0.15860 0.50000 0.50000 B
1.15860 0.50000 0.50000 B
0.50000 1.15860 -0158600 B
0.50000 -0.15860 1.15860 B
0.50000 0.50000 -0.15860 B
1.15860 -0.15860 0.50000 B
-0.15860 1.15860 0.50000 B
0.50000 0.50000 1.15860 B
0.50000 -0.15860 0.50000 B
1.15860 0.50000 -0.15860 B
0.50000 1.15860 0.50000 B
-0.15860 0.50000 1.15860 B
0.00000 0.00000 0.00000 Yb
Type :quit<Enter> to exit Vim