UT theoretical chemistry code forum

First, I compiled the VTSTtools with VASP 5.4.1.
I try calculate the barrier for Li2S decomposition to evaluate the delithiation reaction kinetics on the surface of graphene by climbing-image nudged elastic band. When I finish this job, I get OUTCARS.
But when I use nebresults.pl, I can't have mep.eps. Just a spline.dat. (I don't know the numbers means ).
Did I Have a bad compiled or who could tell me the numbers of spline.dat mean.....
Thank you ;)

In the last line of the nebspline.pl script, there is gnuplot command. Try changing it from:

system "gnuplot $Bin/nebplot.gnu > /dev/null";

to

system "gnuplot $Bin/nebplot.gnu";

and see if you get an error message. I suspect that you may not have gnuplot installed or perhaps it is not in your path.

[quote=graeme post_id=9394 time=1507568258 user_id=2]
In the last line of the nebspline.pl script, there is gnuplot command. Try changing it from:

system "gnuplot $Bin/nebplot.gnu > /dev/null";

to

system "gnuplot $Bin/nebplot.gnu";

and see if you get an error message. I suspect that you may not have gnuplot installed or perhaps it is not in your path.
[/quote]

Thx for your help, but I can't find it in the last line of the nebspline.pl script. So I write them each once. But I don't have mep.eps.
So maybe I should install gnuplot?

Ok, maybe the problem is more basic. To use the vtstscript, download them all into a directory that is in your path. To make plots, you will need gnuplot installed. The nebspline.pl script will be in the vtstscripts directory.

[quote=graeme post_id=9396 time=1507605123 user_id=2]
Ok, maybe the problem is more basic. To use the vtstscript, download them all into a directory that is in your path. To make plots, you will need gnuplot installed. The nebspline.pl script will be in the vtstscripts directory.
[/quote]

OK Also could u tell me the numbers of spline.dat ? what is mean ? like:
0 0.000000 0.000000 0.000000
0.05 0.04472135 0.001607557 -0.0706526301196185
0.1 0.0894427 0.006208496 -0.133868141279277
0.15 0.13416405 0.013470219 -0.189646533478976
0.2 0.1788854 0.023060128 -0.237987806718715
0.25 0.22360675 0.034645625 -0.278891960998494
0.3 0.2683281 0.047894112 -0.312358996318313
0.35 0.31304945 0.062472991 -0.338388912678173
0.4 0.3577708 0.078049664 -0.356981710078072
0.45 0.40249215 0.094291533 -0.368137388518012
0.5 0.4472135 0.110866 -0.371855947997992
0.55 0.49193485 0.127440467 -0.368137388518012
0.6 0.5366562 0.143682336 -0.356981710078072
0.65 0.58137755 0.159259009 -0.338388912678173
0.7 0.6260989 0.173837888 -0.312358996318313
0.75 0.67082025 0.187086375 -0.278891960998494
0.8 0.7155416 0.198671872 -0.237987806718715
0.85 0.76026295 0.208261781 -0.189646533478976
0.9 0.8049843 0.215523504 -0.133868141279277
0.95 0.84970565 0.220124443 -0.0706526301196183
1 0.894427 0.221732 0.000000
1.05 0.93914835 0.2294171305 -0.337763875643289
1.1 0.9838697 0.251412504 -0.6399736591136
1.15 1.02859105 0.2861280935 -0.906629350410933
1.2 1.0733124 0.331973872 -1.13773094953529
1.25 1.11803375 0.3873598125 -1.33327845648667
1.3 1.1627551 0.450695888 -1.49327187126507
1.35 1.20747645 0.5203920715 -1.61771119387049
1.4 1.2521978 0.594858336 -1.70659642430293
1.45 1.29691915 0.6725046545 -1.7599275625624
1.5 1.3416405 0.751741 -1.77770460864889
1.55 1.38636185 0.8309773455 -1.7599275625624
1.6 1.4310832 0.908623664 -1.70659642430293
1.65 1.47580455 0.9830899285 -1.61771119387049
1.7 1.5205259 1.052786112 -1.49327187126507
1.75 1.56524725 1.1161221875 -1.33327845648667
1.8 1.6099686 1.171508128 -1.13773094953529
1.85 1.65468995 1.2173539065 -0.906629350410934
1.9 1.6994113 1.252069496 -0.639973659113599
1.95 1.74413265 1.2740648695 -0.337763875643288
2 1.788854 1.281750 0.000000
2.05 1.8335754 1.27378843425 0.349912899640888
2.1 1.8782968 1.251001884 0.662992862477472
2.15 1.9230182 1.21503756975 0.939239888509751
2.2 1.9677396 1.167542712 1.17865397773773
2.25 2.012461 1.11016453125 1.3812351301614
2.3 2.0571824 1.044550248 1.54698334578077
2.35 2.1019038 0.97234708275 1.67589862459583
2.4 2.1466252 0.895202256 1.76798096660659
2.45 2.1913466 0.81476298825 1.82323037181305
2.5 2.236068 0.7326765 1.8416468402152
2.55 2.2807894 0.65059001175 1.82323037181305
2.6 2.3255108 0.570150744 1.76798096660659
2.65 2.3702322 0.49300591725 1.67589862459583
2.7 2.4149536 0.420802752 1.54698334578077
2.75 2.459675 0.35518846875 1.3812351301614
2.8 2.5043964 0.297810288 1.17865397773773
2.85 2.5491178 0.25031543025 0.939239888509753
2.9 2.5938392 0.214351116 0.662992862477472
2.95 2.6385606 0.19156456575 0.349912899640888
3 2.683282 0.183603 0.000000
3.05 2.72800335 0.1836829965 -0.00351587105487648
3.1 2.7727247 0.183911952 -0.00666165041976596
3.15 2.81744605 0.1842733155 -0.00943733809466844
3.2 2.8621674 0.184750536 -0.0118429340795839
3.25 2.90688875 0.1853270625 -0.0138784383745124
3.3 2.9516101 0.185986344 -0.0155438509794539
3.35 2.99633145 0.1867118295 -0.0168391718944084
3.4 3.0410528 0.187486968 -0.0177644011193759
3.45 3.08577415 0.1882952085 -0.0183195386543564
3.5 3.1304955 0.18912 -0.0185045844993499
3.55 3.17521685 0.1899447915 -0.0183195386543564
3.6 3.2199382 0.190753032 -0.0177644011193759
3.65 3.26465955 0.1915281705 -0.0168391718944084
3.7 3.3093809 0.192253656 -0.0155438509794539
3.75 3.35410225 0.1929129375 -0.0138784383745124
3.8 3.3988236 0.193489464 -0.0118429340795839
3.85 3.44354495 0.1939666845 -0.00943733809466845
3.9 3.4882663 0.194328048 -0.00666165041976596
3.95 3.53298765 0.1945570035 -0.00351587105487647
4 3.577709 0.194637 0.000000
4.05 3.62243035 0.2040710915 -0.414631255541257
4.1 3.6671517 0.231072112 -0.785617115762382
4.15 3.71187305 0.2736881805 -1.11295758066337
4.2 3.7565944 0.329967416 -1.39665265024424
4.25 3.80131575 0.3979579375 -1.63670232450496
4.3 3.8460371 0.475707864 -1.83310660344556
4.35 3.89075845 0.5612653145 -1.98586548706602
4.4 3.9354798 0.652678408 -2.09497897536635
4.45 3.98020115 0.7479952635 -2.16044706834655
4.5 4.0249225 0.845264 -2.18226976600662
4.55 4.06964385 0.9425327365 -2.16044706834655
4.6 4.1143652 1.037849592 -2.09497897536635
4.65 4.15908655 1.1292626855 -1.98586548706602
4.7 4.2038079 1.214820136 -1.83310660344556
4.75 4.24852925 1.2925700625 -1.63670232450496
4.8 4.2932506 1.360560584 -1.39665265024423
4.85 4.33797195 1.4168398195 -1.11295758066337
4.9 4.3826933 1.459455888 -0.785617115762381
4.95 4.42741465 1.4864569085 -0.414631255541258
5 4.472136 1.495891 0.000000

Image number, distance, energy, force

[quote=graeme post_id=9398 time=1507607193 user_id=2]
Image number, distance, energy, force
[/quote]


Thanks, I GET!!