no initial positions read in

Message

linglin · #1 Post by **linglin** » Wed Apr 09, 2008 1:40 am

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?

forsdan · #2 Post by **forsdan** » Wed Apr 09, 2008 6:46 am

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>

linglin · #3 Post by **linglin** » Thu Apr 10, 2008 1:08 am

Yes.
Thanks a lot.

mellermann · #4 Post by **mellermann** » Wed May 13, 2009 10:17 pm

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?

giacomo giorgi · #5 Post by **giacomo giorgi** » Thu May 14, 2009 2:56 am

you have input Cartesian twice.... Remove the second one

pranab · #6 Post by **pranab** » Wed Feb 09, 2011 5:05 pm

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

forsdan · #7 Post by **forsdan** » Wed Feb 09, 2011 5:32 pm

The selective dynamics flags must be separated "TTT" --> "T T T".

Cheers,
/Dan

pranab · #8 Post by **pranab** » Sun Feb 13, 2011 9:08 pm

Thanks a lot.

lumacido · #9 Post by **lumacido** » Fri Dec 27, 2013 11:48 am

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.

#10 Post by **admin** » Thu Jan 02, 2014 1:05 pm

Have a look at:
http://cms.mpi.univie.ac.at/vasp-forum/ ... hp?3.14256