[Re:01] Using AkaiKKR for the first time

Posted on : May 16, 2017 (Tue) 17:13:25

by Hitoshi GOMI

Hello mariam,

I found lots of mistakes in your input file.
You would better to read the manual and input samples carefully to understand the format, which represent the crystal structure.

Attached is an input based on the following cif file.
https://github.com/tkotani/ecalj/blob/master/StructureTool/sample/STRUC-CIF/LiFePO4.cif

Hitoshi GOMI

c------------------------------------------------------------
go data/LiFePO4
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
so 19.5 , 0.454312 , 0.5815891 , , , ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 1.2 sra mjw mag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 1 200 0.023
c------------------------------------------------------------
c ntyp
6
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Li 1 1 0.0 2
3 100
Fe 1 1 0.0 2
26 100
P 1 1 0.0 2
15 100
O1 1 1 0.0 2
8 100
O2 1 1 0.0 2
8 100
O3 1 1 0.0 2
8 100
c------------------------------------------------------------
c natm
28
c------------------------------------------------------------
c atmicx atmtyp
0.000000000a 0.000000000b 0.000000000c Li
0.500000000a 0.000000000b 0.500000000c Li
0.000000000a 0.500000000b 0.000000000c Li
0.500000000a 0.500000000b 0.500000000c Li
0.282000005a 0.250000000b 0.973999977c Fe
0.717999995a 0.750000000b 0.026000023c Fe
0.217999995a 0.750000000b 0.473999977c Fe
0.782000005a 0.250000000b 0.526000023c Fe
0.093999997a 0.250000000b 0.416999996c P
0.906000018a 0.750000000b 0.583000004c P
0.406000018a 0.750000000b 0.916999996c P
0.593999982a 0.250000000b 0.083000004c P
0.097999997a 0.250000000b 0.744000018c O1
0.902000010a 0.750000000b 0.255999982c O1
0.402000010a 0.750000000b 0.244000018c O1
0.597999990a 0.250000000b 0.755999982c O1
0.456999987a 0.250000000b 0.206000000c O2
0.542999983a 0.750000000b 0.794000030c O2
0.043000013a 0.750000000b 0.705999970c O2
0.957000017a 0.250000000b 0.294000000c O2
0.165999994a 0.046999998b 0.284999996c O3
0.833999991a 0.953000009b 0.715000033c O3
0.333999991a 0.953000009b 0.784999967c O3
0.666000009a 0.046999998b 0.215000004c O3
0.833999991a 0.546999991b 0.715000033c O3
0.165999994a 0.453000009b 0.284999996c O3
0.666000009a 0.453000009b 0.215000004c O3
0.333999991a 0.546999991b 0.784999967c O3
c------------------------------------------------------------