[Re:04] problem in dos

Posted on : August 27, 2018 (Mon) 05:30:37

by 池田敦俊

Dear all,

I had the same error as ali's and houssine's.
In my case, reducing ewidth helped.
The attached input file works with ewidth=3.0, but gets stuck with ewidth=3.1.
I hope this will help you.

Sincerely,
Ikeda

c----------------------SnCl4---------------------------------
go SnCl4/SnCl4_abc
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
sm 18.6403, 1.00750, 0.67721, 90, 102.945, 90 ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 3.0 sra pbe nmag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 0 500 0.03
c------------------------------------------------------------
c ntyp
5
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Sn 1 1.00 0.0 2 50 100
Cl1 1 1.00 0.0 2 17 100
Cl2 1 1.00 0.0 2 17 100
Cl3 1 1.00 0.0 2 17 100
Cl4 1 1.00 0.0 2 17 100
c------------------------------------------------------------
c natm
20
c------------------------------------------------------------
c atmicx atmtyp
0.24758a 0.07750b 0.36969c Sn
0.75242a 0.92250b 0.63031c Sn
0.75242a 0.57750b 0.13031c Sn
0.24758a 0.42250b 0.86969c Sn
0.06140a 0.07360b 0.18640c Cl1
0.93850a 0.92640b 0.81360c Cl1
0.93860a 0.57360b 0.31360c Cl1
0.06140a 0.42640b 0.68640c Cl1
0.31120a 0.39860b 0.42870c Cl2
0.68880a 0.60140b 0.57130c Cl2
0.68880a 0.89860b 0.07130c Cl2
0.31120a 0.10140b 0.92870c Cl2
0.57150a 0.41540b 0.19160c Cl3
0.42850a 0.58460b 0.80840c Cl3
0.42850a 0.91540b 0.30840c Cl3
0.57150a 0.08460b 0.69160c Cl3
0.19180a 0.58330b 0.05230c Cl4
0.80820a 0.41670b 0.94770c Cl4
0.80820a 0.08330b 0.44770c Cl4
0.19180a 0.91670b 0.55230c Cl4
c------------------------------------------------------------