using nebmake.pl

[dfcox]

I have tried to use nebmake.pl to generate a set of image files for a NEB calculation. The proper number of directories are created, but no POSCAR files are written into them. What I get is one file generated that has the same name as line 1 in the POSCAR1 file used for the nebmake. This one file that is generated gives positions close to POSCAR2 used with nebmake.

Any ideas what am I doing wrong?

Apologies for the simple question. I looked through the forum for similar problems but did not find any related threads.

Dave

[andri]

Can you post the filer header, and perhaps a couple of the first coordinate lines?

[dfcox]

I am trying to set up a run for a species on a surface. The first three atoms are the primary ones that move between the starting and ending POSCARS.

First lines from POSCAR1:

C_H_Cr_O_methylene_a
1.00000000000000000
10.0860638126608553 0.0077302259001918 0.0001839593680915
-0.0170786398695737 22.3188137415798984 -1.7475010946949101
-0.0000546424788056 -0.1604490730543509 10.7937120049896791
1 2 32 48
Selective dynamics
Direct
0.4752656372878158 0.3370043908568569 0.4592025255555500 T T T
0.5801662725688495 0.3486832649267206 0.4470839123913915 T T T
0.4055573316124519 0.3748235131666213 0.4716560677757313 T T T
0.1855863838849958 0.2442849083188779 0.2152008543147813 T T T
0.4217858839006752 0.0818701590231683 0.4631699051099574 F F F
0.1761073372694710 0.0818707142367927 0.2131665724994463 F F F
0.4226194652352109 0.2590880703499713 0.4618429164064912 T T T


First lines from POSCAR2:

C_H_Cr_O_methylene_b
1.00000000000000000
10.0860638126608553 0.0077302259001918 0.0001839593680915
-0.0170786398695737 22.3188137415798984 -1.7475010946949101
-0.0000546424788056 -0.1604490730543509 10.7937120049896791
1 2 32 48
Selective dynamics
Direct
0.6229445558639420 0.3370015977282154 0.7091985563748275 T T T
0.6928588008456799 0.3748152268349027 0.7197394737296775 T T T
0.5177976726967176 0.3487254055197088 0.6989894869395090 T T T
0.1854746793678217 0.2443995255841198 0.2139931392198010 T T T
0.4217858839006752 0.0818701590231683 0.4631699051099574 F F F
0.1761073372694710 0.0818707142367927 0.2131665724994463 F F F
0.4129486022213847 0.2447390394295762 0.4646963008438328 T T T

Directories are set up for eight image files when I run nebmake.pl (directories 00 to 09), but no POSCARS are written.

First Lines from a file created in the working directory by nebmake.pl named "C_H_Cr_O_methylene_a":

POSCAR
1.00000000000000000
10.086063812661 0.007730225900 0.000183959368
-0.017078639870 22.318813741580 -1.747501094695
-0.000054642479 -0.160449073054 10.793712004990
1 2 32 48
Selective dynamics
Direct
0.606535787133 0.337001908076 0.681421219617 T T T 1
0.680337408815 0.371911675512 0.689444411359 T T T 2
0.505326523687 0.351625195258 0.673730218144 T T T 3
0.185487090981 0.244386790332 0.214127329786 T T T 4
0.421785883901 0.081870159023 0.463169905110 F F F 5
0.176107337269 0.081870714237 0.213166572499 F F F 6
0.414023142556 0.246333376199 0.464379258129 T T T 7

[andri]

I ran nebmake.pl with the file fragments you posted, and it ran without any difficulties. Are you using the latest version of the scripts (not that this particular one has changed much for the last three years or so)? This script relies heavily on our vasp.pm module. So make sure you are using the most current one, and the nebmake.pl finds the the correct one if you have more than one copy.

We also recommend have the first line in the POSCARs to be the elements in the same order as the are in the POSCAR and POTCAR files. So in your case it should probably be "C H Cr O" instead of "C_H_Cr_O_methylene_a".

[dfcox]

Thanks for the help! The problem was with Vasp.pm. I recently downloaded the latest scripts, but was using an old version of Vasp.pm.
Dave