Vasp Problem...

Queries about input and output files, running specific calculations, etc.


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rezorva
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Vasp Problem...

#1 Post by rezorva » Tue Jan 17, 2012 2:04 pm

Hi everyone,

Im trying run a vasp process for geometric optimization of graphene, but the vasp program no running. The process is quiet and I get the following information:

vasp.4.6.36 17Feb09 complex
POSCAR found : 0 types and 0 ions
LDA part: xc-table for , standard interpolation
-----------------------------------------------------------------------
The INCAR file is:
$SYSTEM = HBN
NELMIN = 4
EDIFF = 1E-06
EDIFFG = -1E-4
PREC = high
IBRION = 1
ISIF = 3
NSW = 50
ISMEAR = 0
LCHARG =.TRUE.


Does someone have any recommendation?
?!
Last edited by rezorva on Tue Jan 17, 2012 2:04 pm, edited 1 time in total.
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alex
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Vasp Problem...

#2 Post by alex » Tue Jan 17, 2012 4:14 pm

Hi,

apparently vasp starts(!) but does not continue at some point. So: read the information provided by the program:

vasp.4.6.36 17Feb09 complex
POSCAR found : 0 types and 0 ions

any more questions?

Cheers,

Alex
Last edited by alex on Tue Jan 17, 2012 4:14 pm, edited 1 time in total.
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yasin

Vasp Problem...

#3 Post by yasin » Wed Jan 18, 2012 1:24 am

check your POSCAR file.
Last edited by yasin on Wed Jan 18, 2012 1:24 am, edited 1 time in total.
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rezorva
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Vasp Problem...

#4 Post by rezorva » Wed Jan 18, 2012 4:15 am

Thank you, but I get the same mistake.... My POSCAR file:

C B N
1.0
+7.3265760000 +0.0000000000 +0.0000000000
+2.4421920000 +4.2300006258 +0.0000000000
+0.0000000000 +0.0000000000 +10.0000000000
C B N
10 1 1
Selective
Cartesian
+0.0000000000 +0.0000000000 +0.0000000000 F F F
+1.2210958193 +0.7050000000 +0.0000000000 T T F
+1.2210960000 +2.1150003129 +0.0000000000 T T F
+2.4421918193 +2.8200003129 +0.0000000000 T T F
+2.4421920000 +0.0000000000 +0.0000000000 T T F
+4.8843838193 +2.8200003129 +0.0000000000 T T F
+4.8843840000 +0.0000000000 +0.0000000000 T T F
+6.1054798193 +0.7050000000 +0.0000000000 T T F
+6.1054800000 +2.1150003129 +0.0000000000 T T F
+7.3265758193 +2.8200003129 +0.0000000000 T T F
+3.6632878193 +0.7050000000 +0.0000000000 T T T
+3.6632880000 +2.1150003129 +0.0000000000 T T T

My POTCAR file:

cat ∼VASP4.6_2/pot_GGA/elements/C/POTCAR ∼VASP4.6_2/pot_GGA/elements/B/POTCAR ∼VASP4.6_2/pot_GGA/elements/N/POTCAR > POTCAR

Thank you in advance...
Last edited by rezorva on Wed Jan 18, 2012 4:15 am, edited 1 time in total.
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alex
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Vasp Problem...

#5 Post by alex » Wed Jan 18, 2012 9:26 am

remove the 2nd "C B N" line. It's a vasp5 feature.
I'm not sure if "selective" works with cartesian.

alex
Last edited by alex on Wed Jan 18, 2012 9:26 am, edited 1 time in total.
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rezorva
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Vasp Problem...

#6 Post by rezorva » Wed Jan 18, 2012 10:23 pm

Thank you so much...
Last edited by rezorva on Wed Jan 18, 2012 10:23 pm, edited 1 time in total.
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