UT theoretical chemistry code forum

hello Sir,
I am a new user to NEB. Let me explain my problem background.
I have initial and final POSCARS and one image taken as a midpoint of these two geometries.
each POSACR put into subdirectories 00, 01, 02. I am using 12 nodes.
I want to implement NEB for this using VASP. I couldn't build VASP with your code because I have no access to source directory.
I just want to use basic VASP to implement NEB.
As per the Elastic Band Method in VASP, I started the NEB run........But, it stopped.
INCAR FILE

SYSTEM = Si bulk
ENCUT = 150.0 eV,
PREC = high
IMAGES = 1
SPRING = -5
NPAR = 12
EDIFFG = -0.05
EDIFF = 0.0001
POTIM = 0.1
IBRION = 3
LREAL = Auto
NSW = 500
LCHARG = .FALSE.
LVTOT = .FALSE.

OUTCAR FILE in 01 directory

vasp.4.6.26 9Nov04 complex
executed on LinuxIFC date 2008.01.28 16:37:06
running on 12 nodes
each image running on 12 nodes
distr: one band on 1 nodes, 12 groups


--------------------------------------------------------------------------------------------------------


INCAR:
POTCAR: US Si
POTCAR: US H
POTCAR: US Si
VRHFIN =Si: s2p2
LEXCH = CA
EATOM = 115.7612 eV, 8.5082 Ry
GGA = -1.4125 -1.4408 .0293 -.9884 eV


TITEL = US Si
LULTRA = T use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.580 partial core radius
POMASS = 28.085; ZVAL = 4.000 mass and valenz
RCORE = 2.480 outmost cutoff radius
RWIGS = 2.480; RWIGS = 1.312 wigner-seitz radius (au A)
ENMAX = 150.544; ENMIN = 112.908 eV Description
l E TYP RCUT TYP RCUT
0 .000 15 2.210 23 2.480
0 .000 15 2.210 23 2.480
1 .000 15 2.210 23 2.480
1 .000 15 2.210 23 2.480
2 .000 7 2.480 7 2.480
local pseudopotential read in
partial core-charges read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
augmentation charges read in

number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8

POTCAR: US H
VRHFIN =H: ultrasoft test LEXCH = CA EATOM = 12.1241 eV, 0.8911 Ry GGA = -0.5164 -0.5456 0.0014 -0.3806 eV TITEL = US H LULTRA = T use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.600 outmost cutoff radius RWIGS = 0.570; RWIGS = 0.302 wigner-seitz radius (au A)

EAUG = 241.945


ICORE = 2 local potential
LCOR = T correct aug charges
RMAX = 3.758 core radius for proj-oper
QCUT = -3.326; QGAM = 6.653 optimization parameters
.
.
.
. Description
l E TYP RCUT TYP RCUT
0 0.000 15 1.250 23 1.600
0 0.500 15 1.250 23 1.600
1 -0.200 15 1.250 23 1.600
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in non local Contribution for L= 1 read in
real space projection operators read in augmentation charges read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5

Optimization of the real space projectors (new method)

maximal supplied QI-value = 15.12 optimisation between [QCUT,QGAM] = [ 6.20, 15.57] = [ 10.76, 67.90] Ry Optimized for a Real-space Cutoff 1.56 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 6.198 12.921 0.16E-03 0.15E-03 0.23E-07 0 7 6.198 2.051 0.30E-03 0.27E-03 0.37E-07
1 7 6.198 4.810 0.19E-03 0.56E-04 0.37E-07 1 7 6.198 1.180 0.32E-03 0.13E-03 0.44E-07
Optimization of the real space projectors (new method)

maximal supplied QI-value = 23.62 optimisation between [QCUT,QGAM] = [ 6.14, 15.59] = [ 10.56, 68.06] Ry Optimized for a Real-space Cutoff 1.70 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 6.142 2.035 0.19E-03 0.39E-03 0.66E-06
Optimized for a Real-space Cutoff 1.56 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 6.198 12.921 0.16E-03 0.15E-03 0.23E-07 0 7 6.198 2.051 0.30E-03 0.27E-03 0.37E-07
1 7 6.198 4.810 0.19E-03 0.56E-04 0.37E-07 1 7 6.198 1.180 0.32E-03 0.13E-03 0.44E-07
Optimization of the real space projectors (new method)

maximal supplied QI-value = 23.62 optimisation between [QCUT,QGAM] = [ 6.14, 15.59] = [ 10.56, 68.06] Ry Optimized for a Real-space Cutoff 1.70 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 6.142 2.035 0.19E-03 0.39E-03 0.66E-06 0 8 6.142 0.898 0.24E-03 0.50E-03 0.83E-06
1 7 6.142 0.651 0.20E-03 0.26E-03 0.13E-06 US Si :
energy of atom 1 EATOM= -115.7612 kinetic energy error for atom= 0.0069 (will be added to EATOM!!)
US H : energy of atom 2 EATOM= -12.1241
kinetic energy error for atom= 0.0557 (will be added to EATOM!!)

EXHCAR: internal setup exchange correlation table for LEXCH = 2
RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000
POSCAR: This is the comment line
positions in direct lattice No initial velocities read in
CHAIN: Read ICHAIN 0 CHAIN: Running the NEB
NEB Params: spring, spring2, efirst, elast, ispring, spower: -5.00000000000000 -5.00000000000000 0.000000000000000E+000
0.000000000000000E+000 3 1.00000000000000

POSCAR: This is the comment line
positions in direct lattice

OUTCAR file ends here.
what is wrong with this ? The Run stopped in a few seconds........
OSZICAR has nothing in it. PLease help me.

Thank you,
Ashok

There is not enough information to see what when wrong - there is no error message. Make sure that you can run a regular calculation on 12 nodes. Also, see if any error message is reported in the stdout (output to the screen) or from the queuing system.

Hello sir,

The run also generated an output file for the above NEB run as follows

mpiexec: resolve_exe: using absolute exe "/home/utl0223/bandstructure/vasp.4.6.26_ipf_mpi".
mpiexec: wait_task_start: start evt 2 task 0 on ipf127.
mpiexec: wait_task_start: start evt 3 task 1 on ipf127.
mpiexec: wait_task_start: start evt 6 task 4 on ipf124.
mpiexec: wait_task_start: start evt 8 task 6 on ipf123.
mpiexec: wait_task_start: start evt 4 task 2 on ipf126.
mpiexec: wait_task_start: start evt 12 task 10 on ipf121.
mpiexec: wait_task_start: start evt 10 task 8 on ipf122.
mpiexec: wait_task_start: start evt 7 task 5 on ipf124.
mpiexec: wait_task_start: start evt 9 task 7 on ipf123.
mpiexec: wait_task_start: start evt 13 task 11 on ipf121.
mpiexec: wait_task_start: start evt 5 task 3 on ipf126.
mpiexec: wait_task_start: start evt 11 task 9 on ipf122.
mpiexec: All 12 tasks started.
wait_tasks: waiting for ipf127 ipf127 ipf126 ipf126 ipf124 ipf124 ipf123 ipf123 ipf122 ipf122 ipf121 ipf121
running on 12 nodes
each image running on 12 nodes
distr: one band on 1 nodes, 12 groups
vasp.4.6.26 9Nov04 complex
01/POSCAR found : 2 types and 33 ions
LDA part: xc-table for Ceperly-Alder, standard interpolation
00/POSCAR found : 2 types and 33 ions
No initial positions read in
mpiexec: process_obit_event: evt 16 task 4 on ipf124 stat 0.
mpiexec: process_obit_event: evt 21 task 5 on ipf124 stat 0.
mpiexec: process_obit_event: evt 17 task 6 on ipf123 stat 0.
mpiexec: process_obit_event: evt 22 task 7 on ipf123 stat 0.
mpiexec: process_obit_event: evt 23 task 11 on ipf121 stat 0.
mpiexec: process_obit_event: evt 14 task 0 on ipf127 stat 0.
mpiexec: process_obit_event: evt 15 task 1 on ipf127 stat 0.
wait_tasks: waiting for ipf126 ipf126 ipf122 ipf122 ipf121
mpiexec: process_obit_event: evt 18 task 2 on ipf126 stat 0.
mpiexec: process_obit_event: evt 24 task 3 on ipf126 stat 0.
mpiexec: process_obit_event: evt 20 task 8 on ipf122 stat 0.
mpiexec: process_obit_event: evt 25 task 9 on ipf122 stat 0.
mpiexec: process_obit_event: evt 19 task 10 on ipf121 stat 0.
read_gm_startup_ports: waiting for info
read_gm_startup_ports: mpich gm version 12510
read_gm_startup_ports: id 0 port 2 board 96 gm_node_id 0xdd7f248d
numanode 0 pid 25080 remote_port 49761
read_gm_startup_ports: id 1 port 4 board 96 gm_node_id 0xdd7f248d
numanode 0 pid 25081 remote_port 37176
read_gm_startup_ports: id 4 port 2 board 96 gm_node_id 0xdd7ef423
numanode 0 pid 13095 remote_port 55246
read_gm_startup_ports: id 2 port 2 board 96 gm_node_id 0xdd7ef23f
numanode 0 pid 32716 remote_port 38454
read_gm_startup_ports: id 6 port 2 board 96 gm_node_id 0xdd7f199b
numanode 0 pid 10130 remote_port 60818
read_gm_startup_ports: id 10 port 2 board 96 gm_node_id 0xdd7f21e7
numanode 0 pid 11881 remote_port 60665
read_gm_startup_ports: id 8 port 2 board 96 gm_node_id 0xdd7f1a99
numanode 0 pid 25761 remote_port 36256
read_gm_startup_ports: id 5 port 4 board 96 gm_node_id 0xdd7ef423
numanode 0 pid 13096 remote_port 50812
read_gm_startup_ports: id 7 port 4 board 96 gm_node_id 0xdd7f199b
numanode 0 pid 10131 remote_port 44009
read_gm_startup_ports: id 11 port 4 board 96 gm_node_id 0xdd7f21e7
numanode 0 pid 11882 remote_port 44590
read_gm_startup_ports: id 3 port 4 board 96 gm_node_id 0xdd7ef23f
numanode 0 pid 32717 remote_port 47290
read_gm_startup_ports: id 9 port 4 board 96 gm_node_id 0xdd7f1a99
numanode 0 pid 25762 remote_port 44223
3.41s real 0.02s user 0.01s system

I checked that the system works good with 12 nodes for other calculations.
This is the output file for the above NEB run.
please reply.

Thank you,
Ashok

It looks like there is a problem with one of the POSCAR files, perhaps in 02:

01/POSCAR found : 2 types and 33 ions
LDA part: xc-table for Ceperly-Alder, standard interpolation
00/POSCAR found : 2 types and 33 ions
No initial positions read in

But anyways, this doesn't have anything to do with our code or methods.

I have got the same error: OUTCAR ends suddenly after the line:
"positions in direct lattice"

I suspect that the reason is nebmake.pl script which adds an empty line between the number of atoms per atomic species and "Direct" lines.
The input tag "Selective dynamics" was omitted in my POSCARs processed with nebmake.pl. If I add this line, the tag "Selective dynamics" appears instead of the empty line.

I would propose that the script should write the line "Selective dynamics" if it is not present in the original POSCAR files.

In the file Vasp.pm, just change

print OUT $selectiveflag."\n";

to

print OUT $selectiveflag;

pratyush had a good idea but this change will affect the proper writing of POSCAR files that contain the selectiveflag.

There were two bugs dealing with this. One in read_poscar and one in write_poscar. I have updated the vtstscripts with fixes to these bugs