vasp.5.4.4.18Apr17-6-g9f103f2a35 (build May 12 2020 04:58:55) complex
MD_VERSION_INFO: Compiled 2020-05-12T11:58:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp-gpu5.4.4/13047/x86_64/src/src/build/std
from svn 13047
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.25 15:02:24
running on 96 total cores
distrk: each k-point on 96 cores, 1 groups
distr: one band on NCORES_PER_BAND= 1 cores, 96 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE S 06Sep2000
POTCAR: PAW_PBE W 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE= 4 - approx SQRT( number of cores) |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient |
| on modern multi-core architectures or massively parallel machines. |
| Do your own testing !!!! |
| Unfortunately you need to use the default for GW and RPA calculations. |
| (for HF NCORE is supported but not extensively tested yet) |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE S 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density 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
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE W 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 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
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
-----------------------------------------------------------------------------
| |
| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): |
| |
| You have a (more or less) 'large supercell' and for larger cells |
| it might be more efficient to use real space projection opertators |
| So try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.) |
| |
-----------------------------------------------------------------------------
PAW_PBE S 06Sep2000 :
energy of atom 1 EATOM= -276.8230
kinetic energy error for atom= 0.0016 (will be added to EATOM!!)
PAW_PBE W 08Apr2002 :
energy of atom 2 EATOM= -204.6103
kinetic energy error for atom= 0.0014 (will be added to EATOM!!)
POSCAR: WS2_opti_001_1L_hb
positions in direct lattice
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
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.111 0.222 0.000- 21 2.41 19 2.41 22 2.41
2 0.111 0.222 0.173- 21 2.41 19 2.41 22 2.41
3 0.444 0.222 0.000- 20 2.41 19 2.41 23 2.41
4 0.444 0.222 0.173- 20 2.41 19 2.41 23 2.41
5 0.778 0.222 0.000- 21 2.41 24 2.41 20 2.41
6 0.778 0.222 0.173- 21 2.41 24 2.41 20 2.41
7 0.111 0.556 0.000- 22 2.41 25 2.41 24 2.41
8 0.111 0.556 0.173- 22 2.41 25 2.41 24 2.41
9 0.444 0.556 0.000- 23 2.41 26 2.41 22 2.41
10 0.444 0.556 0.173- 23 2.41 26 2.41 22 2.41
11 0.778 0.556 0.000- 24 2.41 27 2.41 23 2.41
12 0.778 0.556 0.173- 24 2.41 27 2.41 23 2.41
13 0.111 0.889 0.000- 19 2.41 27 2.41 25 2.41
14 0.111 0.889 0.173- 19 2.41 27 2.41 25 2.41
15 0.444 0.889 0.000- 26 2.41 25 2.41 20 2.41
16 0.444 0.889 0.173- 26 2.41 25 2.41 20 2.41
17 0.778 0.889 0.000- 21 2.41 27 2.41 26 2.41
18 0.778 0.889 0.173- 21 2.41 27 2.41 26 2.41
19 0.222 0.111 0.087- 3 2.41 4 2.41 13 2.41 14 2.41 1 2.41 2 2.41 21 3.16 25 3.16
20 3.16 27 3.16 23 3.16 22 3.16
20 0.556 0.111 0.087- 3 2.41 4 2.41 15 2.41 16 2.41 5 2.41 6 2.41 26 3.16 19 3.16
25 3.16 24 3.16 21 3.16 23 3.16
21 0.889 0.111 0.087- 17 2.41 18 2.41 1 2.41 2 2.41 5 2.41 6 2.41 27 3.16 19 3.16
22 3.16 26 3.16 24 3.16 20 3.16
22 0.222 0.444 0.087- 7 2.41 8 2.41 9 2.41 10 2.41 1 2.41 2 2.41 24 3.16 25 3.16
23 3.16 21 3.16 26 3.16 19 3.16
23 0.556 0.444 0.087- 9 2.41 10 2.41 3 2.41 4 2.41 11 2.41 12 2.41 26 3.16 22 3.16
19 3.16 27 3.16 20 3.16 24 3.16
24 0.889 0.444 0.087- 11 2.41 12 2.41 7 2.41 8 2.41 5 2.41 6 2.41 22 3.16 27 3.16
25 3.16 20 3.16 21 3.16 23 3.16
25 0.222 0.778 0.087- 7 2.41 8 2.41 15 2.41 16 2.41 13 2.41 14 2.41 19 3.16 27 3.16
22 3.16 26 3.16 24 3.16 20 3.16
26 0.556 0.778 0.087- 15 2.41 16 2.41 9 2.41 10 2.41 17 2.41 18 2.41 20 3.16 23 3.16
25 3.16 21 3.16 22 3.16 27 3.16
27 0.889 0.778 0.087- 11 2.41 12 2.41 13 2.41 14 2.41 17 2.41 18 2.41 21 3.16 25 3.16
24 3.16 19 3.16 23 3.16 26 3.16
LATTYP: Found a hexagonal cell.
ALAT = 9.4829999965
C/A-ratio = 1.9140040079
Lattice vectors:
A1 = ( 9.4830000000, 0.0000000000, 0.0000000000)
A2 = ( -4.7415000000, 8.2125189000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 18.1505000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns following result:
LATTYP: Found a hexagonal cell.
ALAT = 3.1609800055
C/A-ratio = 5.7420483421
Lattice vectors:
A1 = ( 1.5804858071, -2.7374914080, 0.0000000000)
A2 = ( -3.1609898690, -0.0000219274, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, -18.1505000000)
9 primitive cells build up your supercell.