question about dimer with VTST3.1
Posted: Thu Apr 09, 2015 8:26 am
Hi everyone,
I compiled vasp5.3.5 with VTST3.1.
However, when I run vasp with Dimer module, VASP is terminated. I checked the OUTCAR, and find the end of OUTCAR is
......
POSCAR: Titel of Simulation
positions in direct lattice
velocities in cartesian coordinates
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
VTST: version 3.1, (03/28/14)
CHAIN: initializing optimizer
OPT: Using Conjugate-Gradient optimizer
OPT: CG, Init
OPT: CG, FDSTEP 0.005000
OPT: CG, MAXMOVE 0.200000
CHAIN: Read ICHAIN 2
POSCAR: Titel of Simulation
positions in direct lattice
velocities in cartesian coordinates
No initial velocities read in
CHAIN: Running the Dimer method
Could you help me to fix the problem?
thanks a lot !
I compiled vasp5.3.5 with VTST3.1.
However, when I run vasp with Dimer module, VASP is terminated. I checked the OUTCAR, and find the end of OUTCAR is
......
POSCAR: Titel of Simulation
positions in direct lattice
velocities in cartesian coordinates
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
VTST: version 3.1, (03/28/14)
CHAIN: initializing optimizer
OPT: Using Conjugate-Gradient optimizer
OPT: CG, Init
OPT: CG, FDSTEP 0.005000
OPT: CG, MAXMOVE 0.200000
CHAIN: Read ICHAIN 2
POSCAR: Titel of Simulation
positions in direct lattice
velocities in cartesian coordinates
No initial velocities read in
CHAIN: Running the Dimer method
Could you help me to fix the problem?
thanks a lot !