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no initial positions read in
Posted: Wed Apr 09, 2008 1:40 am
by linglin
I calculate a monoclinic structure.
I set ISTART=0 and POSCAR is like
SYSTEM
1.0
5.31953 0 -0.623960
0 5.50600 0
0 0 5.16800
1 1 4
Direct
0.25 0.7651 0.5
0.25 0.3086 0
0.4943 0.4363 0.2708
0.1031 0.0862 0.2539
The result is "no initial positions read in"
Why?
no initial positions read in
Posted: Wed Apr 09, 2008 6:46 am
by forsdan
Well, assuming you have provided the entire POSCAR file, you define three atom types, with a total of 6 atoms (1 + 1 + 4) but only give 4 positions. Add positions for the other two and it will probably solve the issue.
Best regards,
/Dan Fors
<span class='smallblacktext'>[ Edited Wed Apr 09 2008, 08:52AM ]</span>
no initial positions read in
Posted: Thu Apr 10, 2008 1:08 am
by linglin
Yes.
Thanks a lot.
no initial positions read in
Posted: Wed May 13, 2009 10:17 pm
by mellermann
I am having a similar problem. POSCAR reads:
monoclinic Ni-Ti
1.0
2.898 0.00 0.00
0.00 4.108 0.00
-0.629 0.00 4.6
2 2
Selective dynamics
Cartesian
0.00 0.00 0.00
0.1648 0.5000 0.5672
Cartesian
0.6196 0.00 0.4588
0.5452 0.50 0.1084
Any ideas?
no initial positions read in
Posted: Thu May 14, 2009 2:56 am
by giacomo giorgi
you have input Cartesian twice.... Remove the second one
no initial positions read in
Posted: Wed Feb 09, 2011 5:05 pm
by pranab
I am having a similar problem, "no initial positions read in". Here is my POSCAR
ciarbon(7,7)nanotube
23.2668
1.0000000000 0.0000000000 0.0000000000
0.0000000000 1.0000000000 0.0000000000
0.0000000000 0.0000000000 0.1103786539
28
Selective dynamics
Direct
0.665176073 0.522240567 0.500000000 TTT
0.658468320 0.551629151 0.000000000 TTT
0.639168680 0.591705269 0.000000000 TTT
0.620373975 0.615273084 0.500000000 TTT
0.585597225 0.643006618 0.500000000 TTT
0.558438089 0.656085770 0.000000000 TTT
0.515072190 0.665983755 0.000000000 TTT
0.484927824 0.665983756 0.500000000 TTT
0.441561924 0.656085775 0.500000000 TTT
0.414402788 0.643006626 0.000000000 TTT
0.379626035 0.615273094 0.000000000 TTT
0.360831328 0.591705281 0.500000000 TTT
0.341531684 0.551629165 0.500000000 TTT
0.334823929 0.522240582 0.000000000 TTT
0.334823925 0.477759447 0.000000000 TTT
0.341531675 0.448370862 0.500000000 TTT
0.360831312 0.408294743 0.500000000 TTT
0.379626015 0.384726927 0.000000000 TTT
0.414402763 0.356993389 0.000000000 TTT
0.441561897 0.343914235 0.500000000 TTT
0.484927795 0.334016247 0.500000000 TTT
0.515072161 0.334016243 0.000000000 TTT
0.558438062 0.343914220 0.000000000 TTT
0.585597200 0.356993367 0.500000000 TTT
0.620373955 0.384726895 0.500000000 TTT
0.639168664 0.408294707 0.000000000 TTT
0.658468311 0.448370821 0.000000000 TTT
0.665176069 0.477759404 0.500000000 TTT
no initial positions read in
Posted: Wed Feb 09, 2011 5:32 pm
by forsdan
The selective dynamics flags must be separated "TTT" --> "T T T".
Cheers,
/Dan
no initial positions read in
Posted: Sun Feb 13, 2011 9:08 pm
by pranab
Thanks a lot.
no initial positions read in
Posted: Fri Dec 27, 2013 11:48 am
by lumacido
I have the same problem with:
TITL 001_CuO_Cu2O
38.6940002441
1.0000000000 0.0000000000 0.0000000000
-0.0000000087 0.2000000030 0.0000000000
-0.0000000413 -0.0000000413 0.9446063638
1 80 24 178
Selective Dynamics
Direct
0.96789 0.65858 0.66286 T T T
0.05162 0.75148 0.31422 T T T
0.55220 0.75342 0.31190 T T T
[etc., with positions of all atoms]
Without "Selective dynamics" and "T T T" it works.
no initial positions read in
Posted: Thu Jan 02, 2014 1:05 pm
by admin