[Re:01] line 203 of file source/readin.f

Posted on : May 23, 2017 (Tue) 01:41:21

by Hitoshi GOMI

Hello sellam abdellah

I found that you misunderstood exactly same as mariam.
http://kkr.issp.u-tokyo.ac.jp/bbs/thread.php?id=275
Where did you learn?

"ntyp" is the number of types (number of independent site).
"ncmp" is the number of chemical components. If you do not use CPA, ncmp should be 1.

"natm" is the number of atoms in the basis. The following lines specify the atomic positions of these atoms, so that if you set natm=8, 8 lines are required.
Also, I guess you use the fractional coordinate, in such case, a, b and c are required as follows
0.25a 0.25b 0c Cu


Atached is a sample input based on the following cif file.
https://github.com/cryos/avogadro/blob/master/crystals/oxides/CuO-Tenorite.cif

Hitoshi GOMI

c------------------------------------------------------------
go data/CuO
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
sm 8.793 , 1.098 , 0.733 , 90 , 99.48 , 90 ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 1.2 sra mjw mag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 2 200 0.023
c------------------------------------------------------------
c ntyp
2
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Cu 1 1 0.0 2 29 100
O 1 1 0.0 2 8 100
c------------------------------------------------------------
c natm
8
c------------------------------------------------------------
c atmicx atmtyp
0.250000000a 0.250000000b 0.000000000c Cu
0.750000000a 0.750000000b 0.000000000c Cu
0.750000000a 0.250000000b 0.500000000c Cu
0.250000000a 0.750000000b 0.500000000c Cu
0.000000000a 0.416000009b 0.250000000c O
0.000000000a 0.583999991b 0.750000000c O
0.500000000a 0.916000009b 0.250000000c O
0.500000000a 0.083999991b 0.750000000c O
c------------------------------------------------------------