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 2024.10.03 12:11:50
running on 48 total cores
distrk: each k-point on 48 cores, 1 groups
distr: one band on NCORES_PER_BAND= 1 cores, 48 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Bi_d 06Sep2000
POTCAR: PAW_PBE W_sv 04Sep2015
POTCAR: PAW_PBE O 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 Bi_d 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= 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
POTCAR: PAW_PBE W_sv 04Sep2015
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom 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
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
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom 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
-----------------------------------------------------------------------------
| |
| 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 Bi_d 06Sep2000 :
energy of atom 1 EATOM=-1959.2045
kinetic energy error for atom= 0.0040 (will be added to EATOM!!)
PAW_PBE W_sv 04Sep2015 :
energy of atom 2 EATOM=-1865.5791
kinetic energy error for atom= 0.0026 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.0208 (will be added to EATOM!!)
POSCAR: Bi2WO6_hbb
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 0.024 0.016 0.076- 30 2.22 31 2.28 32 2.34 26 2.46 29 2.51 28 2.53 3 3.72 3 3.72
4 3.76 4 3.76 2 3.77 2 3.77
2 0.976 0.516 0.924- 29 2.22 32 2.28 31 2.34 25 2.46 30 2.51 27 2.53 4 3.72 4 3.72
3 3.76 3 3.76 1 3.77 1 3.77
3 0.476 0.516 0.076- 32 2.22 29 2.28 30 2.34 28 2.46 31 2.51 26 2.53 1 3.72 1 3.72
2 3.76 2 3.76 4 3.77 4 3.77
4 0.524 0.016 0.924- 31 2.22 30 2.28 29 2.34 27 2.46 32 2.51 25 2.53 2 3.72 2 3.72
1 3.76 1 3.76 3 3.77 3 3.77
5 0.975 0.029 0.424- 35 2.22 34 2.28 33 2.34 13 2.47 15 2.51 36 2.51 7 3.72 7 3.72
8 3.76 8 3.76 6 3.77 6 3.77
6 0.025 0.529 0.576- 36 2.22 33 2.28 34 2.34 14 2.47 16 2.51 35 2.51 8 3.72 8 3.72
7 3.76 7 3.76 5 3.77 5 3.77
7 0.525 0.529 0.424- 33 2.22 36 2.28 35 2.34 15 2.47 13 2.51 34 2.51 5 3.72 5 3.72
6 3.76 6 3.76 8 3.77 8 3.77
8 0.475 0.029 0.576- 34 2.22 35 2.28 36 2.34 16 2.47 14 2.51 33 2.51 6 3.72 6 3.72
5 3.76 5 3.76 7 3.77 7 3.77
9 0.496 0.992 0.250- 23 1.81 19 1.82 15 1.89 28 1.89 17 2.18 21 2.19
10 0.504 0.492 0.750- 24 1.81 20 1.82 16 1.89 27 1.89 18 2.18 22 2.19
11 0.004 0.492 0.250- 21 1.81 17 1.82 13 1.89 26 1.89 19 2.18 23 2.19
12 0.996 0.992 0.750- 22 1.81 18 1.82 14 1.89 25 1.89 20 2.18 24 2.19
13 0.918 0.425 0.357- 11 1.89 5 2.47 7 2.51
14 0.082 0.925 0.643- 12 1.89 6 2.47 8 2.51
15 0.582 0.925 0.357- 9 1.89 7 2.47 5 2.51
16 0.418 0.425 0.643- 10 1.89 8 2.47 6 2.51
17 0.273 0.672 0.271- 11 1.82 9 2.18
18 0.727 0.172 0.729- 12 1.82 10 2.18
19 0.227 0.172 0.271- 9 1.82 11 2.18
20 0.773 0.672 0.729- 10 1.82 12 2.18
21 0.788 0.731 0.229- 11 1.81 9 2.19
22 0.212 0.231 0.771- 12 1.81 10 2.19
23 0.712 0.231 0.229- 9 1.81 11 2.19
24 0.288 0.731 0.771- 10 1.81 12 2.19
25 0.924 0.911 0.858- 12 1.89 2 2.46 4 2.53
26 0.076 0.411 0.142- 11 1.89 1 2.46 3 2.53
27 0.576 0.411 0.858- 10 1.89 4 2.46 2 2.53
28 0.424 0.911 0.142- 9 1.89 3 2.46 1 2.53
29 0.741 0.739 0.002- 2 2.22 3 2.28 4 2.34 1 2.51
30 0.259 0.239 0.998- 1 2.22 4 2.28 3 2.34 2 2.51
31 0.759 0.239 0.002- 4 2.22 1 2.28 2 2.34 3 2.51
32 0.241 0.739 0.998- 3 2.22 2 2.28 1 2.34 4 2.51
33 0.759 0.753 0.502- 7 2.22 6 2.28 5 2.34 8 2.51
34 0.241 0.253 0.498- 8 2.22 5 2.28 6 2.34 7 2.51
35 0.741 0.253 0.502- 5 2.22 8 2.28 7 2.34 6 2.51
36 0.259 0.753 0.498- 6 2.22 7 2.28 8 2.34 5 2.51
LATTYP: Found a simple orthorhombic cell.
ALAT = 5.5161652500
B/A-ratio = 1.0008145931
C/A-ratio = 3.0254883136
Lattice vectors:
A1 = ( 5.5161652500, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 5.5206586800, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 16.6890935000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 4 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
The point group associated with its full space group is C_2v.
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 4 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
The point group associated with its full space group is C_2v.
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 4 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The magnetic configuration has the point symmetry C_1 .
The point group associated with its full space group is C_2v.
Subroutine INISYM returns: Found 4 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Space group operators:
irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 -1.000000 180.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000
3 1.000000 180.000000 0.000000 1.000000 0.000000 0.000000 0.500000 0.000000
4 -1.000000 180.000000 1.000000 0.000000 0.000000 0.500000 0.500000 0.000000
Subroutine IBZKPT returns following result:
===========================================
Found 18 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.200000 0.000000 0.000000 2.000000
0.400000 0.000000 0.000000 2.000000
0.000000 0.200000 0.000000 2.000000
0.200000 0.200000 0.000000 4.000000
0.400000 0.200000 0.000000 4.000000
0.000000 0.400000 0.000000 2.000000
0.200000 0.400000 0.000000 4.000000
0.400000 0.400000 0.000000 4.000000
0.000000 0.000000 0.333333 2.000000
0.200000 0.000000 0.333333 4.000000
0.400000 0.000000 0.333333 4.000000
0.000000 0.200000 0.333333 4.000000
0.200000 0.200000 0.333333 8.000000
0.400000 0.200000 0.333333 8.000000
0.000000 0.400000 0.333333 4.000000
0.200000 0.400000 0.333333 8.000000
0.400000 0.400000 0.333333 8.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.036257 0.000000 0.000000 2.000000
0.072514 0.000000 0.000000 2.000000
0.000000 0.036228 0.000000 2.000000
0.036257 0.036228 0.000000 4.000000
0.072514 0.036228 0.000000 4.000000
0.000000 0.072455 0.000000 2.000000
0.036257 0.072455 0.000000 4.000000
0.072514 0.072455 0.000000 4.000000
0.000000 0.000000 0.019973 2.000000
0.036257 0.000000 0.019973 4.000000
0.072514 0.000000 0.019973 4.000000
0.000000 0.036228 0.019973 4.000000
0.036257 0.036228 0.019973 8.000000
0.072514 0.036228 0.019973 8.000000
0.000000 0.072455 0.019973 4.000000
0.036257 0.072455 0.019973 8.000000
0.072514 0.072455 0.019973 8.000000
Subroutine IBZKPT_HF returns following result:
==============================================
Found 75 k-points in 1st BZ
the following 75 k-points will be used (e.g. in the exchange kernel)
Following reciprocal coordinates: # in IRBZ
0.000000 0.000000 0.000000 0.01333333 1 t-inv F
0.200000 0.000000 0.000000 0.01333333 2 t-inv F
0.400000 0.000000 0.000000 0.01333333 3 t-inv F
0.000000 0.200000 0.000000 0.01333333 4 t-inv F
0.200000 0.200000 0.000000 0.01333333 5 t-inv F
0.400000 0.200000 0.000000 0.01333333 6 t-inv F
0.000000 0.400000 0.000000 0.01333333 7 t-inv F
0.200000 0.400000 0.000000 0.01333333 8 t-inv F
0.400000 0.400000 0.000000 0.01333333 9 t-inv F
0.000000 0.000000 0.333333 0.01333333 10 t-inv F
0.200000 0.000000 0.333333 0.01333333 11 t-inv F
0.400000 0.000000 0.333333 0.01333333 12 t-inv F
0.000000 0.200000 0.333333 0.01333333 13 t-inv F
0.200000 0.200000 0.333333 0.01333333 14 t-inv F
0.400000 0.200000 0.333333 0.01333333 15 t-inv F
0.000000 0.400000 0.333333 0.01333333 16 t-inv F
0.200000 0.400000 0.333333 0.01333333 17 t-inv F
0.400000 0.400000 0.333333 0.01333333 18 t-inv F
-0.200000 0.000000 0.000000 0.01333333 2 t-inv F
-0.400000 0.000000 0.000000 0.01333333 3 t-inv F
-0.200000 0.200000 0.000000 0.01333333 5 t-inv F
-0.400000 0.200000 0.000000 0.01333333 6 t-inv F
-0.200000 0.400000 0.000000 0.01333333 8 t-inv F
-0.400000 0.400000 0.000000 0.01333333 9 t-inv F
0.000000 0.000000 -0.333333 0.01333333 10 t-inv F
0.200000 0.000000 -0.333333 0.01333333 11 t-inv F
-0.200000 0.000000 -0.333333 0.01333333 11 t-inv F
-0.200000 0.000000 0.333333 0.01333333 11 t-inv F
0.400000 0.000000 -0.333333 0.01333333 12 t-inv F
-0.400000 0.000000 -0.333333 0.01333333 12 t-inv F
-0.400000 0.000000 0.333333 0.01333333 12 t-inv F
0.000000 0.200000 -0.333333 0.01333333 13 t-inv F
0.200000 0.200000 -0.333333 0.01333333 14 t-inv F
-0.200000 0.200000 -0.333333 0.01333333 14 t-inv F
-0.200000 0.200000 0.333333 0.01333333 14 t-inv F
0.400000 0.200000 -0.333333 0.01333333 15 t-inv F
-0.400000 0.200000 -0.333333 0.01333333 15 t-inv F
-0.400000 0.200000 0.333333 0.01333333 15 t-inv F
0.000000 0.400000 -0.333333 0.01333333 16 t-inv F
0.200000 0.400000 -0.333333 0.01333333 17 t-inv F
-0.200000 0.400000 -0.333333 0.01333333 17 t-inv F
-0.200000 0.400000 0.333333 0.01333333 17 t-inv F
0.400000 0.400000 -0.333333 0.01333333 18 t-inv F
-0.400000 0.400000 -0.333333 0.01333333 18 t-inv F
-0.400000 0.400000 0.333333 0.01333333 18 t-inv F
0.000000 -0.200000 0.000000 0.01333333 4 t-inv T
-0.200000 -0.200000 0.000000 0.01333333 5 t-inv T
0.200000 -0.200000 0.000000 0.01333333 5 t-inv T
-0.400000 -0.200000 0.000000 0.01333333 6 t-inv T
0.400000 -0.200000 0.000000 0.01333333 6 t-inv T
0.000000 -0.400000 0.000000 0.01333333 7 t-inv T
-0.200000 -0.400000 0.000000 0.01333333 8 t-inv T
0.200000 -0.400000 0.000000 0.01333333 8 t-inv T
-0.400000 -0.400000 0.000000 0.01333333 9 t-inv T
0.400000 -0.400000 0.000000 0.01333333 9 t-inv T
0.000000 -0.200000 -0.333333 0.01333333 13 t-inv T
0.000000 -0.200000 0.333333 0.01333333 13 t-inv T
-0.200000 -0.200000 -0.333333 0.01333333 14 t-inv T
-0.200000 -0.200000 0.333333 0.01333333 14 t-inv T
0.200000 -0.200000 0.333333 0.01333333 14 t-inv T
0.200000 -0.200000 -0.333333 0.01333333 14 t-inv T
-0.400000 -0.200000 -0.333333 0.01333333 15 t-inv T
-0.400000 -0.200000 0.333333 0.01333333 15 t-inv T
0.400000 -0.200000 0.333333 0.01333333 15 t-inv T
0.400000 -0.200000 -0.333333 0.01333333 15 t-inv T
0.000000 -0.400000 -0.333333 0.01333333 16 t-inv T
0.000000 -0.400000 0.333333 0.01333333 16 t-inv T
-0.200000 -0.400000 -0.333333 0.01333333 17 t-inv T
-0.200000 -0.400000 0.333333 0.01333333 17 t-inv T
0.200000 -0.400000 0.333333 0.01333333 17 t-inv T
0.200000 -0.400000 -0.333333 0.01333333 17 t-inv T
-0.400000 -0.400000 -0.333333 0.01333333 18 t-inv T
-0.400000 -0.400000 0.333333 0.01333333 18 t-inv T
0.400000 -0.400000 0.333333 0.01333333 18 t-inv T
0.400000 -0.400000 -0.333333 0.01333333 18 t-inv T
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| The number of bands has been changed from the values supplied |
| in the INCAR file. This is a result of running the parallel version. |
| The orbitals not found in the WAVECAR file will be initialized with |
| random numbers, which is usually adequate. For correlated |
| calculations, however, you should redo the groundstate calculation. |
| I found NBANDS = 200 now NBANDS = 240 |
| |
-----------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 18 k-points in BZ NKDIM = 75 number of bands NBANDS= 240
number of dos NEDOS = 301 number of ions NIONS = 36
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 98304
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 88516
dimension x,y,z NGX = 32 NGY = 32 NGZ = 96
dimension x,y,z NGXF= 64 NGYF= 64 NGZF= 192
support grid NGXF= 128 NGYF= 128 NGZF= 384
ions per type = 8 4 24
NGX,Y,Z is equivalent to a cutoff of 9.64, 9.64, 9.56 a.u.
NGXF,Y,Z is equivalent to a cutoff of 19.29, 19.27, 19.13 a.u.
SYSTEM = Bi2WO6_hbb
POSCAR = Bi2WO6_hbb
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 1 job : 0-new 1-cont 2-samecut
ICHARG = 0 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 520.0 eV 38.22 Ry 6.18 a.u. 10.26 10.26 31.03*2*pi/ulx,y,z
ENINI = 520.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 3 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.695E-27a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 208.98183.85 16.00
Ionic Valenz
ZVAL = 15.00 14.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.46 1.30 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 320.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 58 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.10E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 14.12 95.27
Fermi-wavevector in a.u.,A,eV,Ry = 1.403151 2.651572 26.787609 1.968834
Thomas-Fermi vector in A = 2.525842
Write flags
LWAVE = T write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = T write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
EXXOEP = 0 0=HF, 1=EXX-LHF (local Hartree Fock) 2=EXX OEP
LHFCALC = T Hartree Fock is set to
LSYMGRAD= F symmetrize gradient (conserves proper symmetry)
PRECFOCK=normal Normal, Fast or Accurate (Low or Medium for compatibility)
LRHFCALC= F long range Hartree Fock
LRSCOR = F long range correlation only (use DFT for short range part)
LTHOMAS = F Thomas Fermi screening in HF
LMODELHF= F short range full HF, long range fraction AEXX
ENCUT4O = -1.0 cutoff for four orbital integrals eV
LMAXFOCK= 4 L truncation for augmentation on plane wave grid
LMAXFOCKAE= -1 L truncation for all-electron charge restoration on plane wave grid
NMAXFOCKAE= 1 number of basis functions for all-electron charge restoration
LFOCKAEDFT= F apply the AE augmentation even for DFT
NKREDX = 1 reduce k-point grid by
NKREDY = 1 reduce k-point grid by
NKREDZ = 1 reduce k-point grid by
SHIFTRED= F shift reduced grid of Gamma
HFKIDENT= F idential grid for each k-point
ODDONLY = F use only odd q-grid points
EVENONLY= F use only even q-grid points
HFALPHA = -1.0000 decay constant for conv. correction
MCALPHA = 0.0000 extent of test-charge in conv. correction in multipole expansion
AEXX = 0.2500 exact exchange contribution
HFSCREEN= 0.2000 screening length (either q_TF or 0.3 A-1)
HFSCREENC= 0.2000 screening length for correlation (either q_TF or 0.3 A-1)
HFRCUT = 0.0000 spherical cutoff for potential kernel
ALDAX = 0.7500 LDA exchange part
AGGAX = 0.7500 GGA exchange part
ALDAC = 1.0000 LDA correlation
AGGAC = 1.0000 GGA correlation
ENCUTFOCK= -1.0 apply spherical cutoff to Coloumb kernel
NBANDSGWLOW= 1 first orbital included in HF term
NBLOCK_FOCK= 64 blocking factor in FOCK_ACC
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
preconditioned conjugated gradient
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 80
reciprocal scheme for non local part
use partial core corrections
no Harris-corrections to forces
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 508.23
direct lattice vectors reciprocal lattice vectors
5.516165250 0.000000000 0.000000000 0.181285359 0.000000000 0.000000000
0.000000000 5.520658680 0.000000000 0.000000000 0.181137806 0.000000000
0.000000000 0.000000000 16.689093500 0.000000000 0.000000000 0.059919372
length of vectors
5.516165250 5.520658680 16.689093500 0.181285359 0.181137806 0.059919372
old parameters found on file WAVECAR:
energy-cutoff : 520.00
volume of cell : 508.23
direct lattice vectors reciprocal lattice vectors
5.516165250 0.000000000 0.000000000 0.181285359 0.000000000 0.000000000
0.000000000 5.520658680 0.000000000 0.000000000 0.181137806 0.000000000
0.000000000 0.000000000 16.689093500 0.000000000 0.000000000 0.059919372
length of vectors
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.013
0.03625707 0.00000000 0.00000000 0.027
0.07251414 0.00000000 0.00000000 0.027
0.00000000 0.03622756 0.00000000 0.027
0.03625707 0.03622756 0.00000000 0.053
0.07251414 0.03622756 0.00000000 0.053
0.00000000 0.07245512 0.00000000 0.027
0.03625707 0.07245512 0.00000000 0.053
0.07251414 0.07245512 0.00000000 0.053
0.00000000 0.00000000 0.01997312 0.027
0.03625707 0.00000000 0.01997312 0.053
0.07251414 0.00000000 0.01997312 0.053
0.00000000 0.03622756 0.01997312 0.053
0.03625707 0.03622756 0.01997312 0.107
0.07251414 0.03622756 0.01997312 0.107
0.00000000 0.07245512 0.01997312 0.053
0.03625707 0.07245512 0.01997312 0.107
0.07251414 0.07245512 0.01997312 0.107
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.013
0.20000000 0.00000000 0.00000000 0.027
0.40000000 0.00000000 0.00000000 0.027
0.00000000 0.20000000 0.00000000 0.027
0.20000000 0.20000000 0.00000000 0.053
0.40000000 0.20000000 0.00000000 0.053
0.00000000 0.40000000 0.00000000 0.027
0.20000000 0.40000000 0.00000000 0.053
0.40000000 0.40000000 0.00000000 0.053
0.00000000 0.00000000 0.33333333 0.027
0.20000000 0.00000000 0.33333333 0.053
0.40000000 0.00000000 0.33333333 0.053
0.00000000 0.20000000 0.33333333 0.053
0.20000000 0.20000000 0.33333333 0.107
0.40000000 0.20000000 0.33333333 0.107
0.00000000 0.40000000 0.33333333 0.053
0.20000000 0.40000000 0.33333333 0.107
0.40000000 0.40000000 0.33333333 0.107
position of ions in fractional coordinates (direct lattice)
0.02421955 0.01571353 0.07637496
0.97578045 0.51571353 0.92362504
0.47578045 0.51571353 0.07637496
0.52421955 0.01571353 0.92362504
0.97547160 0.02916148 0.42354869
0.02452840 0.52916148 0.57645131
0.52452840 0.52916148 0.42354869
0.47547160 0.02916148 0.57645131
0.49566784 0.99178006 0.24982232
0.50433216 0.49178006 0.75017768
0.00433216 0.49178006 0.24982232
0.99566784 0.99178006 0.75017768
0.91819907 0.42535573 0.35692415
0.08180093 0.92535573 0.64307585
0.58180093 0.92535573 0.35692415
0.41819907 0.42535573 0.64307585
0.27291264 0.67238895 0.27082566
0.72708736 0.17238895 0.72917434
0.22708736 0.17238895 0.27082566
0.77291264 0.67238895 0.72917434
0.78829765 0.73130895 0.22912121
0.21170235 0.23130895 0.77087879
0.71170235 0.23130895 0.22912121
0.28829765 0.73130895 0.77087879
0.92421944 0.91088329 0.85760333
0.07578056 0.41088329 0.14239667
0.57578056 0.41088329 0.85760333
0.42421944 0.91088329 0.14239667
0.74102221 0.73897949 0.00205425
0.25897779 0.23897949 0.99794575
0.75897779 0.23897949 0.00205425
0.24102221 0.73897949 0.99794575
0.75915617 0.75292853 0.50197967
0.24084383 0.25292853 0.49802033
0.74084383 0.25292853 0.50197967
0.25915617 0.75292853 0.49802033
position of ions in cartesian coordinates (Angst):
0.13359904 0.08674904 1.27462885
5.38256621 2.84707838 15.41446465
2.62448358 2.84707838 1.27462885
2.89168167 0.08674904 15.41446465
5.38086254 0.16099058 7.06864369
0.13530271 2.92131992 9.62044981
2.89338533 2.92131992 7.06864369
2.62277992 0.16099058 9.62044981
2.73418571 5.47527920 4.16930806
2.78197954 2.71494986 12.51978544
0.02389691 2.71494986 4.16930806
5.49226834 5.47527920 12.51978544
5.06493780 2.34824380 5.95674051
0.45122745 5.10857314 10.73235299
3.20931007 5.10857314 5.95674051
2.30685518 2.34824380 10.73235299
1.50543122 3.71202989 4.51983476
4.01073403 0.95170055 12.16925874
1.25265140 0.95170055 4.51983476
4.26351385 3.71202989 12.16925874
4.34838010 4.03730710 3.82382530
1.16778515 1.27697776 12.86526820
3.92586777 1.27697776 3.82382530
1.59029748 4.03730710 12.86526820
5.09814716 5.02867574 14.31262216
0.41801809 2.26834640 2.37647134
3.17610072 2.26834640 14.31262216
2.34006453 5.02867574 2.37647134
4.08760096 4.07965354 0.03428357
1.42856429 1.31932420 16.65480993
4.18664691 1.31932420 0.03428357
1.32951834 4.07965354 16.65480993
4.18763088 4.15666142 8.37758565
1.32853437 1.39633208 8.31150785
4.08661699 1.39633208 8.37758565
1.42954826 4.15666142 8.31150785
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 13703
k-point 2 : 0.2000 0.0000 0.0000 plane waves: 13697
k-point 3 : 0.4000 0.0000 0.0000 plane waves: 13674
k-point 4 : 0.0000 0.2000 0.0000 plane waves: 13701
k-point 5 : 0.2000 0.2000 0.0000 plane waves: 13687
k-point 6 : 0.4000 0.2000 0.0000 plane waves: 13669
k-point 7 : 0.0000 0.4000 0.0000 plane waves: 13668
k-point 8 : 0.2000 0.4000 0.0000 plane waves: 13665
k-point 9 : 0.4000 0.4000 0.0000 plane waves: 13672
k-point 10 : 0.0000 0.0000 0.3333 plane waves: 13686
k-point 11 : 0.2000 0.0000 0.3333 plane waves: 13703
k-point 12 : 0.4000 0.0000 0.3333 plane waves: 13676
k-point 13 : 0.0000 0.2000 0.3333 plane waves: 13716
k-point 14 : 0.2000 0.2000 0.3333 plane waves: 13674
k-point 15 : 0.4000 0.2000 0.3333 plane waves: 13683
k-point 16 : 0.0000 0.4000 0.3333 plane waves: 13672
k-point 17 : 0.2000 0.4000 0.3333 plane waves: 13685
k-point 18 : 0.4000 0.4000 0.3333 plane waves: 13707
maximum and minimum number of plane-waves per node : 13716 13665
maximum number of plane-waves: 13716
maximum index in each direction:
IXMAX= 10 IYMAX= 10 IZMAX= 31
IXMIN= -10 IYMIN= -10 IZMIN= -31
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 42 to avoid them
WARNING: aliasing errors must be expected set NGY to 42 to avoid them
WARNING: aliasing errors must be expected set NGZ to 126 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
Radii for the augmentation spheres in the non-local exchange
for species 1 augmentation radius 1.357 (default was 1.086)
energy cutoff for augmentation 2080.0
for species 2 augmentation radius 1.478 (default was 1.182)
energy cutoff for augmentation 2080.0
for species 3 augmentation radius 0.902 (default was 0.722)
energy cutoff for augmentation 2080.0
Maximum index for augmentation-charges in exchange 2621
SETUP_FOCK is finished
total amount of memory used by VASP MPI-rank0 290168. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 114656. kBytes
fftplans : 3114. kBytes
grid : 10078. kBytes
one-center: 1119. kBytes
HF : 194. kBytes
nonlr-proj: 8667. kBytes
wavefun : 122340. kBytes
INWAV: cpu time 9.1077: real time 9.5547
Broyden mixing: mesh for mixing (old mesh)
NGX = 21 NGY = 21 NGZ = 63
(NGX = 64 NGY = 64 NGZ =192)
gives a total of 27783 points
charge density for first step will be calculated from the start-wavefunctions
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 2345 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
initial charge from wavefunction
First call to EWALD: gamma= 0.222
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
FEWALD: cpu time 0.0028: real time 0.0028
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.2523: real time 0.2541
SETDIJ: cpu time 0.3815: real time 0.3815
TRIAL : cpu time65215.5472: real time65272.6280