vasp.6.3.1 04May22 (build Jun 24 2022 14:24:36) complex
MD_VERSION_INFO: Compiled 2022-06-24T12:52:24-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.1/17134/x86_64/src/src/build/std from svn 17134
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2022.11.25 23:27:40
running on 64 total cores
distrk: each k-point on 64 cores, 1 groups
distr: one band on NCORE= 1 cores, 64 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 258.689
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-07
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 100
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 1
ICHARG = 0
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.02 1.45 1.98
NPAR = 64
POTCAR: PAW_PBE S 06Sep2000
POTCAR: PAW_PBE Zr_sv 04Jan2005
POTCAR: PAW_PBE Ba_sv 06Sep2000
-----------------------------------------------------------------------------
| |
| 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 = 2 up to number-of-cores-per-socket |
| 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! More info at https://www.vasp.at/wiki/index.php/NCORE |
| 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 Zr_sv 04Jan2005
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
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 Ba_sv 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
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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 8.14, 16.47] = [ 18.53, 75.95] Ry
Optimized for a Real-space Cutoff 1.53 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 8.135 187.594 0.67E-04 0.21E-03 0.17E-06
0 7 8.135 164.243 0.67E-04 0.21E-03 0.16E-06
1 7 8.135 67.533 0.42E-03 0.82E-03 0.97E-07
1 7 8.135 50.729 0.41E-03 0.81E-03 0.96E-07
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 8.16, 16.48] = [ 18.66, 76.04] Ry
Optimized for a Real-space Cutoff 1.77 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 8.164 12.107 0.31E-04 0.65E-05 0.28E-07
0 9 8.164 9.948 0.43E-04 0.17E-04 0.65E-07
1 8 8.164 3.563 0.38E-04 0.67E-04 0.43E-07
1 8 8.164 4.524 0.44E-03 0.37E-03 0.39E-06
2 8 8.164 87.261 0.32E-03 0.52E-04 0.32E-06
2 8 8.164 70.950 0.32E-03 0.54E-04 0.32E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 13.42
optimisation between [QCUT,QGAM] = [ 8.18, 16.37] = [ 18.76, 75.03] Ry
Optimized for a Real-space Cutoff 1.82 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 8.184 13.244 0.54E-04 0.28E-04 0.31E-07
0 9 8.184 14.240 0.89E-04 0.57E-04 0.57E-07
1 8 8.184 4.828 0.41E-04 0.10E-04 0.49E-07
1 8 8.184 3.934 0.16E-03 0.61E-04 0.11E-06
2 8 8.184 87.714 0.41E-03 0.29E-03 0.28E-06
2 8 8.184 59.874 0.40E-03 0.28E-03 0.27E-06
PAW_PBE S 06Sep2000 :
energy of atom 1 EATOM= -276.8230
kinetic energy error for atom= 0.0263 (will be added to EATOM!!)
PAW_PBE Zr_sv 04Jan2005 :
energy of atom 2 EATOM=-1284.2219
kinetic energy error for atom= 0.0628 (will be added to EATOM!!)
PAW_PBE Ba_sv 06Sep2000 :
energy of atom 3 EATOM= -700.8560
kinetic energy error for atom= 0.0063 (will be added to EATOM!!)
POSCAR: No title
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 0.211 0.535 0.789- 15 2.56 16 2.57 19 3.18 18 3.38 17 3.46
2 0.289 0.465 0.289- 16 2.56 15 2.57 20 3.18 17 3.38 18 3.46
3 0.789 0.035 0.211- 13 2.57 14 2.57 17 3.18 20 3.38 19 3.46
4 0.711 0.965 0.711- 14 2.56 13 2.59 18 3.18 19 3.38 20 3.46
5 0.789 0.465 0.211- 15 2.56 16 2.57 17 3.18 20 3.38 19 3.46
6 0.711 0.535 0.711- 16 2.56 15 2.57 18 3.18 19 3.38 20 3.46
7 0.211 0.965 0.789- 13 2.55 14 2.57 19 3.18 18 3.38 17 3.46
8 0.289 0.035 0.289- 13 2.56 14 2.56 20 3.18 17 3.38 18 3.46
9 0.993 0.250 0.565- 15 2.55 13 2.55 17 3.18 20 3.23
10 0.507 0.750 0.065- 14 2.55 16 2.55 18 3.18 19 3.23
11 0.007 0.750 0.435- 13 2.55 15 2.55 19 3.18 18 3.23
12 0.493 0.250 0.935- 14 2.55 16 2.55 20 3.18 17 3.23
13 0.003 0.000 0.500- 7 2.55 11 2.55 9 2.55 8 2.56 3 2.57 4 2.59 18 4.08 20 4.11
14 0.500 0.000 0.000- 10 2.55 12 2.55 4 2.56 8 2.56 7 2.57 3 2.57 17 4.09 19 4.09
15 0.000 0.500 0.500- 9 2.55 11 2.55 1 2.56 5 2.56 2 2.57 6 2.57 18 4.09 20 4.09
16 0.500 0.500 0.000- 10 2.55 12 2.55 2 2.56 6 2.56 5 2.57 1 2.57 17 4.09 19 4.09
17 0.049 0.250 0.011- 9 3.18 5 3.18 3 3.18 12 3.23 2 3.38 8 3.38 7 3.46 1 3.46
14 4.09 16 4.09
18 0.451 0.750 0.511- 10 3.18 6 3.18 4 3.18 11 3.23 1 3.38 7 3.38 2 3.46 8 3.46
13 4.08 15 4.09
19 0.951 0.750 0.989- 11 3.18 7 3.18 1 3.18 10 3.23 6 3.38 4 3.38 3 3.46 5 3.46
14 4.09 16 4.09
20 0.549 0.250 0.489- 12 3.18 8 3.18 2 3.18 9 3.23 5 3.38 3 3.38 6 3.46 4 3.46
15 4.09 13 4.11
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 0.0000000000)
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 1 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 .
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 1 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 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 507.9340
direct lattice vectors reciprocal lattice vectors
7.166740980 0.000000000 0.000000000 0.139533437 0.000000000 0.000000000
0.000000000 10.041358340 0.000000000 0.000000000 0.099588120 0.000000000
0.000000000 0.000000000 7.058185860 0.000000000 0.000000000 0.141679465
length of vectors
7.166740980 10.041358340 7.058185860 0.139533437 0.099588120 0.141679465
position of ions in fractional coordinates (direct lattice)
0.211137500 0.534707350 0.788841000
0.288862500 0.465292650 0.288841000
0.788862500 0.034707350 0.211159000
0.711137500 0.965292650 0.711159000
0.788862500 0.465292650 0.211159000
0.711137500 0.534707350 0.711159000
0.211137500 0.965292650 0.788841000
0.288862500 0.034707350 0.288841000
0.993276940 0.250000000 0.565064560
0.506723060 0.750000000 0.065064560
0.006723060 0.750000000 0.434935440
0.493276940 0.250000000 0.934935440
0.002791000 0.000000000 0.500000000
0.500000000 0.000000000 0.000000000
0.000000000 0.500000000 0.500000000
0.500000000 0.500000000 0.000000000
0.049194470 0.250000000 0.011411640
0.450805530 0.750000000 0.511411640
0.950805530 0.750000000 0.988588360
0.549194470 0.250000000 0.488588360
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.069766718 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.049794060 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.070839733 0.000000000 0.000000000 0.500000000
Length of vectors
0.069766718 0.049794060 0.070839733
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.069767 0.000000 0.000000 1.000000
0.000000 0.049794 0.000000 1.000000
0.069767 0.049794 0.000000 1.000000
0.000000 0.000000 0.070840 1.000000
0.069767 0.000000 0.070840 1.000000
0.000000 0.049794 0.070840 1.000000
0.069767 0.049794 0.070840 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 128
number of dos NEDOS = 301 number of ions NIONS = 20
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 31360
max r-space proj IRMAX = 1612 max aug-charges IRDMAX= 31114
dimension x,y,z NGX = 28 NGY = 40 NGZ = 28
dimension x,y,z NGXF= 56 NGYF= 80 NGZF= 56
support grid NGXF= 112 NGYF= 160 NGZF= 112
ions per type = 12 4 4
NGX,Y,Z is equivalent to a cutoff of 6.50, 6.62, 6.60 a.u.
NGXF,Y,Z is equivalent to a cutoff of 12.99, 13.24, 13.19 a.u.
SYSTEM = No title
POSCAR = No title
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 = 1 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
Electronic Relaxation 1
ENCUT = 258.7 eV 19.01 Ry 4.36 a.u. 9.40 13.17 9.26*2*pi/ulx,y,z
ENINI = 258.7 initial cutoff
ENAUG = 461.3 eV augmentation charge cutoff
NELM = 100; NELMIN= 2; NELMDL= 0 # of ELM steps
EDIFF = 0.1E-06 stopping-criterion for ELM
LREAL = T 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 = -0.00050 -0.00050 -0.00050
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 = 2 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 = 0.13E+47 mass= -0.117E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 32.07 91.22137.33
Ionic Valenz
ZVAL = 6.00 12.00 10.00
Atomic Wigner-Seitz radii
RWIGS = 1.02 1.45 1.98
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 160.0000 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 = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 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 = 0.20E-09 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 25.40 171.39
Fermi-wavevector in a.u.,A,eV,Ry = 1.113899 2.104964 16.881708 1.240771
Thomas-Fermi vector in A = 2.250488
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F 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
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
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
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
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
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
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after 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 48
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 258.69
volume of cell : 507.93
direct lattice vectors reciprocal lattice vectors
7.166740980 0.000000000 0.000000000 0.139533437 0.000000000 0.000000000
0.000000000 10.041358340 0.000000000 0.000000000 0.099588120 0.000000000
0.000000000 0.000000000 7.058185860 0.000000000 0.000000000 0.141679465
length of vectors
7.166740980 10.041358340 7.058185860 0.139533437 0.099588120 0.141679465
old parameters found on file WAVECAR:
energy-cutoff : 258.69
volume of cell : 507.93
direct lattice vectors reciprocal lattice vectors
7.166740980 0.000000000 0.000000000 0.139533437 0.000000000 0.000000000
0.000000000 10.041358340 0.000000000 0.000000000 0.099588120 0.000000000
0.000000000 0.000000000 7.058185860 0.000000000 0.000000000 0.141679465
length of vectors
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.06976672 0.00000000 0.00000000 0.125
0.00000000 0.04979406 0.00000000 0.125
0.06976672 0.04979406 0.00000000 0.125
0.00000000 0.00000000 0.07083973 0.125
0.06976672 0.00000000 0.07083973 0.125
0.00000000 0.04979406 0.07083973 0.125
0.06976672 0.04979406 0.07083973 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.21113750 0.53470735 0.78884100
0.28886250 0.46529265 0.28884100
0.78886250 0.03470735 0.21115900
0.71113750 0.96529265 0.71115900
0.78886250 0.46529265 0.21115900
0.71113750 0.53470735 0.71115900
0.21113750 0.96529265 0.78884100
0.28886250 0.03470735 0.28884100
0.99327694 0.25000000 0.56506456
0.50672306 0.75000000 0.06506456
0.00672306 0.75000000 0.43493544
0.49327694 0.25000000 0.93493544
0.00279100 0.00000000 0.50000000
0.50000000 0.00000000 0.00000000
0.00000000 0.50000000 0.50000000
0.50000000 0.50000000 0.00000000
0.04919447 0.25000000 0.01141164
0.45080553 0.75000000 0.51141164
0.95080553 0.75000000 0.98858836
0.54919447 0.25000000 0.48858836
position of ions in cartesian coordinates (Angst):
1.51316777 5.36918811 5.56778639
2.07020272 4.67217023 2.03869346
5.65357321 0.34850894 1.49039947
5.09653826 9.69284940 5.01949240
5.65357321 4.67217023 1.49039947
5.09653826 5.36918811 5.01949240
1.51316777 9.69284940 5.56778639
2.07020272 0.34850894 2.03869346
7.11855855 2.51033959 3.98833069
3.63155292 7.53101875 0.45923776
0.04818243 7.53101875 3.06985517
3.53518806 2.51033959 6.59894810
0.02000237 0.00000000 3.52909293
3.58337049 0.00000000 0.00000000
0.00000000 5.02067917 3.52909293
3.58337049 5.02067917 0.00000000
0.35256402 2.51033959 0.08054548
3.23080647 7.53101875 3.60963841
6.81417696 7.53101875 6.97764038
3.93593451 2.51033959 3.44854745
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 4831
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 4778
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 4830
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 4808
k-point 5 : 0.0000 0.0000 0.5000 plane waves: 4806
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 4804
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 4800
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 4784
maximum and minimum number of plane-waves per node : 4831 4778
maximum number of plane-waves: 4831
maximum index in each direction:
IXMAX= 9 IYMAX= 13 IZMAX= 9
IXMIN= -9 IYMIN= -13 IZMIN= -9
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 40 to avoid them
WARNING: aliasing errors must be expected set NGY to 54 to avoid them
WARNING: aliasing errors must be expected set NGZ to 40 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 37107. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3105. kBytes
fftplans : 801. kBytes
grid : 1580. kBytes
one-center: 311. kBytes
wavefun : 1310. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 19 NGY = 27 NGZ = 19
(NGX = 56 NGY = 80 NGZ = 56)
gives a total of 9747 points
charge density for first step will be calculated from the start-wavefunctions
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1521
Maximum index for augmentation-charges 1162 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
initial charge from wavefunction
First call to EWALD: gamma= 0.222
Maximum number of real-space cells 3x 2x 3
Maximum number of reciprocal cells 3x 3x 2
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.1279663E+03 (-0.4243542E+00)
number of electron 160.0000008 magnetization
augmentation part -15.3820970 magnetization
Broyden mixing:
rms(total) = 0.35965E+00 rms(broyden)= 0.35942E+00
rms(prec ) = 0.48397E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.55208015
-Hartree energ DENC = -2114.72279427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.99152651
PAW double counting = 16094.71454599 -15985.49572942
entropy T*S EENTRO = 0.02944385
eigenvalues EBANDS = -1357.78985615
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.96632189 eV
energy without entropy = -127.99576574 energy(sigma->0) = -127.97613650
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.4144864E+00 (-0.6728011E-01)
number of electron 160.0000008 magnetization
augmentation part -15.3850175 magnetization
Broyden mixing:
rms(total) = 0.11961E+00 rms(broyden)= 0.11960E+00
rms(prec ) = 0.16077E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3502
1.3502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.55208015
-Hartree energ DENC = -2114.81177075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.98686253
PAW double counting = 16096.55677835 -15987.31659388
entropy T*S EENTRO = 0.03395584
eigenvalues EBANDS = -1357.30760912
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.55183544 eV
energy without entropy = -127.58579128 energy(sigma->0) = -127.56315405
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2560
total energy-change (2. order) : 0.4698280E-01 (-0.1796635E-01)
number of electron 160.0000008 magnetization
augmentation part -15.3822250 magnetization
Broyden mixing:
rms(total) = 0.32236E-01 rms(broyden)= 0.32205E-01
rms(prec ) = 0.37005E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3428
1.3428 1.3428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.55208015
-Hartree energ DENC = -2114.73003645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.99000416
PAW double counting = 16084.65208634 -15975.45105225
entropy T*S EENTRO = 0.03474064
eigenvalues EBANDS = -1357.30713667
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.50485264 eV
energy without entropy = -127.53959327 energy(sigma->0) = -127.51643285
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2496
total energy-change (2. order) : 0.2158186E-03 (-0.1179515E-02)
number of electron 160.0000008 magnetization
augmentation part -15.3826044 magnetization
Broyden mixing:
rms(total) = 0.14651E-01 rms(broyden)= 0.14641E-01
rms(prec ) = 0.17034E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2783
0.9699 1.4325 1.4325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.55208015
-Hartree energ DENC = -2114.77811804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.99120757
PAW double counting = 16080.26416518 -15971.06115219
entropy T*S EENTRO = 0.03470280
eigenvalues EBANDS = -1357.26198373
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.50463682 eV
energy without entropy = -127.53933962 energy(sigma->0) = -127.51620442
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3008
total energy-change (2. order) : 0.1879872E-03 (-0.8951603E-04)
number of electron 160.0000008 magnetization
augmentation part -15.3821575 magnetization
Broyden mixing:
rms(total) = 0.89354E-02 rms(broyden)= 0.89332E-02
rms(prec ) = 0.97290E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3118
1.9534 1.5148 1.1258 0.6531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.55208015
-Hartree energ DENC = -2114.75721231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.99147933
PAW double counting = 16078.43604371 -15969.24183006
entropy T*S EENTRO = 0.03471819
eigenvalues EBANDS = -1357.27418929
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.50444883 eV
energy without entropy = -127.53916702 energy(sigma->0) = -127.51602156
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3008
total energy-change (2. order) : 0.2349403E-04 (-0.7221926E-05)
number of electron 160.0000008 magnetization
augmentation part -15.3821005 magnetization
Broyden mixing:
rms(total) = 0.60117E-02 rms(broyden)= 0.60099E-02
rms(prec ) = 0.62977E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4449
2.4873 1.5020 1.1489 1.0431 1.0431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.55208015
-Hartree energ DENC = -2114.75257792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.99162723
PAW double counting = 16077.21864568 -15968.02895287
entropy T*S EENTRO = 0.03473848
eigenvalues EBANDS = -1357.27444752
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.50442534 eV
energy without entropy = -127.53916381 energy(sigma->0) = -127.51600483
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3008
total energy-change (2. order) : 0.3534045E-05 (-0.3251881E-05)
number of electron 160.0000008 magnetization
augmentation part -15.3821377 magnetization
Broyden mixing:
rms(total) = 0.22349E-02 rms(broyden)= 0.22310E-02
rms(prec ) = 0.22797E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4487
2.6180 1.5217 1.5217 1.1139 1.1139 0.8033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.55208015
-Hartree energ DENC = -2114.75190149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.99174682
PAW double counting = 16076.48767293 -15967.30047198
entropy T*S EENTRO = 0.03475998
eigenvalues EBANDS = -1357.27276967
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.50442180 eV
energy without entropy = -127.53918178 energy(sigma->0) = -127.51600846
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2816
total energy-change (2. order) :-0.7004783E-06 (-0.5415762E-06)
number of electron 160.0000008 magnetization
augmentation part -15.3821429 magnetization
Broyden mixing:
rms(total) = 0.10194E-02 rms(broyden)= 0.10108E-02
rms(prec ) = 0.10269E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3530
2.6511 1.5270 1.5270 1.1392 1.1392 0.7436 0.7436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.55208015
-Hartree energ DENC = -2114.75066315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.99173504
PAW double counting = 16076.43498662 -15967.24815957
entropy T*S EENTRO = 0.03476082
eigenvalues EBANDS = -1357.27362386
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.50442250 eV
energy without entropy = -127.53918332 energy(sigma->0) = -127.51600944
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3072
total energy-change (2. order) :-0.1458920E-06 (-0.2474009E-07)
number of electron 160.0000008 magnetization
augmentation part -15.3821502 magnetization
Broyden mixing:
rms(total) = 0.51407E-03 rms(broyden)= 0.49700E-03
rms(prec ) = 0.51030E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4422
2.5206 2.0540 1.5776 1.4520 1.1449 1.1449 0.8683 0.7750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.55208015
-Hartree energ DENC = -2114.75087652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.99173416
PAW double counting = 16076.39646821 -15967.20957698
entropy T*S EENTRO = 0.03476008
eigenvalues EBANDS = -1357.27347319
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.50442265 eV
energy without entropy = -127.53918273 energy(sigma->0) = -127.51600934
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.9356881E-07 (-0.9437351E-08)
number of electron 160.0000008 magnetization
augmentation part -15.3821502 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.55208015
-Hartree energ DENC = -2114.75148157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.99173207
PAW double counting = 16076.34873407 -15967.16162190
entropy T*S EENTRO = 0.03475946
eigenvalues EBANDS = -1357.27308649
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.50442274 eV
energy without entropy = -127.53918221 energy(sigma->0) = -127.51600923
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.0638 1.2192
(the norm of the test charge is 1.0000)
1 -86.3813 2 -86.3813 3 -86.3586 4 -86.3519 5 -86.3827
6 -86.3827 7 -86.4061 8 -86.4130 9 -86.4377 10 -86.4386
11 -86.4401 12 -86.4394 13 -80.3852 14 -80.3859 15 -80.3861
16 -80.3861 17 -35.0132 18 -35.0111 19 -35.0114 20 -35.0134
E-fermi : 3.6915 XC(G=0): -9.4156 alpha+bet :-11.1188
Fermi energy: 3.6914632578
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -45.3698 2.00000
2 -45.3694 2.00000
3 -45.3693 2.00000
4 -45.3687 2.00000
5 -23.4227 2.00000
6 -23.4218 2.00000
7 -23.4186 2.00000
8 -23.4169 2.00000
9 -23.4095 2.00000
10 -23.4089 2.00000
11 -23.4055 2.00000
12 -23.4049 2.00000
13 -23.4003 2.00000
14 -23.3986 2.00000
15 -23.3923 2.00000
16 -23.3915 2.00000
17 -22.8119 2.00000
18 -22.8055 2.00000
19 -22.8033 2.00000
20 -22.7992 2.00000
21 -8.9077 2.00000
22 -8.5647 2.00000
23 -8.5324 2.00000
24 -8.4874 2.00000
25 -8.4294 2.00000
26 -8.3823 2.00000
27 -8.2609 2.00000
28 -8.1460 2.00000
29 -8.1373 2.00000
30 -8.0695 2.00000
31 -8.0619 2.00000
32 -8.0121 2.00000
33 -8.0101 2.00000
34 -7.6595 2.00000
35 -7.4157 2.00000
36 -7.3018 2.00000
37 -7.2808 2.00000
38 -7.2608 2.00000
39 -7.2184 2.00000
40 -7.1899 2.00000
41 -7.1822 2.00000
42 -7.0632 2.00000
43 -6.7909 2.00000
44 -6.7386 2.00000
45 -0.6459 2.00000
46 -0.2729 2.00000
47 -0.0444 2.00000
48 0.1718 2.00000
49 0.3975 2.00000
50 0.4149 2.00000
51 0.4626 2.00000
52 0.7085 2.00000
53 0.7578 2.00000
54 0.7663 2.00000
55 1.0628 2.00000
56 1.2343 2.00000
57 1.2358 2.00000
58 1.2802 2.00000
59 1.3512 2.00000
60 1.5363 2.00000
61 1.5416 2.00000
62 1.7229 2.00000
63 1.7748 2.00000
64 1.8060 2.00000
65 1.9531 2.00000
66 2.0140 2.00000
67 2.4105 2.00000
68 2.4546 2.00000
69 2.7741 2.00000
70 2.7928 2.00000
71 2.8515 2.00000
72 3.2167 2.00400
73 3.2516 2.00797
74 3.2751 2.01217
75 3.2889 2.01535
76 3.3673 2.04421
77 3.4538 2.07049
78 3.5534 1.91285
79 3.5825 1.78757
80 3.6045 1.66445
81 4.6325 -0.00000
82 4.7214 -0.00000
83 4.7764 -0.00000
84 4.9016 -0.00000
85 6.0474 -0.00000
86 6.0495 -0.00000
87 6.3571 -0.00000
88 6.4266 -0.00000
89 6.5112 -0.00000
90 6.6508 -0.00000
91 6.8784 -0.00000
92 7.1760 -0.00000
93 7.5037 -0.00000
94 7.5839 -0.00000
95 7.6100 -0.00000
96 7.7185 -0.00000
97 7.9835 -0.00000
98 7.9872 -0.00000
99 8.0970 -0.00000
100 8.1728 -0.00000
101 8.2629 -0.00000
102 8.3054 -0.00000
103 8.3859 -0.00000
104 8.4583 -0.00000
105 8.5195 -0.00000
106 8.6175 -0.00000
107 8.9613 -0.00000
108 9.2579 0.00000
109 9.3545 0.00000
110 9.3690 0.00000
111 9.4153 0.00000
112 9.5384 0.00000
113 9.6462 0.00000
114 10.0116 0.00000
115 10.0330 0.00000
116 10.1847 0.00000
117 10.1875 0.00000
118 10.2391 0.00000
119 10.3972 0.00000
120 10.4517 0.00000
121 10.7544 0.00000
122 10.9735 0.00000
123 11.3313 0.00000
124 11.3684 0.00000
125 11.5430 0.00000
126 11.6237 0.00000
127 11.6454 0.00000
128 11.8353 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -45.3694 2.00000
2 -45.3694 2.00000
3 -45.3691 2.00000
4 -45.3686 2.00000
5 -23.4182 2.00000
6 -23.4180 2.00000
7 -23.4147 2.00000
8 -23.4145 2.00000
9 -23.4144 2.00000
10 -23.4139 2.00000
11 -23.4012 2.00000
12 -23.4010 2.00000
13 -23.4006 2.00000
14 -23.4003 2.00000
15 -23.3979 2.00000
16 -23.3976 2.00000
17 -22.8064 2.00000
18 -22.8064 2.00000
19 -22.8031 2.00000
20 -22.8031 2.00000
21 -8.6978 2.00000
22 -8.6915 2.00000
23 -8.5952 2.00000
24 -8.5859 2.00000
25 -8.3711 2.00000
26 -8.3651 2.00000
27 -8.3401 2.00000
28 -8.3388 2.00000
29 -8.2324 2.00000
30 -8.2292 2.00000
31 -8.0699 2.00000
32 -8.0676 2.00000
33 -7.4454 2.00000
34 -7.4411 2.00000
35 -7.4067 2.00000
36 -7.3973 2.00000
37 -7.3043 2.00000
38 -7.2953 2.00000
39 -7.0686 2.00000
40 -7.0633 2.00000
41 -7.0440 2.00000
42 -7.0433 2.00000
43 -6.9972 2.00000
44 -6.9849 2.00000
45 -0.1434 2.00000
46 -0.1427 2.00000
47 0.3848 2.00000
48 0.4052 2.00000
49 0.6583 2.00000
50 0.6713 2.00000
51 0.7502 2.00000
52 0.7713 2.00000
53 0.8058 2.00000
54 0.8288 2.00000
55 0.9811 2.00000
56 0.9906 2.00000
57 0.9920 2.00000
58 1.0155 2.00000
59 1.2461 2.00000
60 1.2564 2.00000
61 1.3204 2.00000
62 1.3469 2.00000
63 1.4552 2.00000
64 1.4859 2.00000
65 1.9917 2.00000
66 2.0214 2.00000
67 2.3456 2.00000
68 2.3511 2.00000
69 2.6033 2.00000
70 2.6087 2.00000
71 2.7620 2.00000
72 2.7808 2.00000
73 2.9392 2.00000
74 2.9496 2.00000
75 3.0543 2.00006
76 3.0812 2.00014
77 3.0852 2.00016
78 3.0904 2.00018
79 3.3887 2.05405
80 3.4041 2.06069
81 5.6166 -0.00000
82 5.6337 -0.00000
83 5.7453 -0.00000
84 5.7556 -0.00000
85 6.0279 -0.00000
86 6.0542 -0.00000
87 6.2589 -0.00000
88 6.2822 -0.00000
89 6.3404 -0.00000
90 6.3454 -0.00000
91 6.7627 -0.00000
92 6.7733 -0.00000
93 7.5316 -0.00000
94 7.5325 -0.00000
95 7.9565 -0.00000
96 7.9630 -0.00000
97 8.3101 -0.00000
98 8.3248 -0.00000
99 8.4842 -0.00000
100 8.4861 -0.00000
101 8.8512 -0.00000
102 8.8523 -0.00000
103 8.9511 -0.00000
104 8.9645 -0.00000
105 9.0638 0.00000
106 9.0677 0.00000
107 9.2533 0.00000
108 9.2591 0.00000
109 9.3865 0.00000
110 9.3937 0.00000
111 9.4426 0.00000
112 9.4437 0.00000
113 9.5493 0.00000
114 9.5517 0.00000
115 9.7432 0.00000
116 9.7469 0.00000
117 9.9390 0.00000
118 9.9396 0.00000
119 10.3670 0.00000
120 10.3678 0.00000
121 10.4179 0.00000
122 10.4227 0.00000
123 11.1482 0.00000
124 11.1525 0.00000
125 11.7109 0.00000
126 11.7176 0.00000
127 11.9956 0.00000
128 12.0166 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -45.3699 2.00000
2 -45.3695 2.00000
3 -45.3692 2.00000
4 -45.3687 2.00000
5 -23.4223 2.00000
6 -23.4220 2.00000
7 -23.4112 2.00000
8 -23.4109 2.00000
9 -23.4097 2.00000
10 -23.4093 2.00000
11 -23.4061 2.00000
12 -23.4057 2.00000
13 -23.4054 2.00000
14 -23.4050 2.00000
15 -23.3921 2.00000
16 -23.3918 2.00000
17 -22.8096 2.00000
18 -22.8078 2.00000
19 -22.8021 2.00000
20 -22.8004 2.00000
21 -8.7217 2.00000
22 -8.7204 2.00000
23 -8.5062 2.00000
24 -8.5047 2.00000
25 -8.4858 2.00000
26 -8.4845 2.00000
27 -8.1388 2.00000
28 -8.1383 2.00000
29 -8.1162 2.00000
30 -8.1156 2.00000
31 -8.0731 2.00000
32 -8.0722 2.00000
33 -7.7407 2.00000
34 -7.7400 2.00000
35 -7.4667 2.00000
36 -7.4664 2.00000
37 -7.3400 2.00000
38 -7.3367 2.00000
39 -7.1238 2.00000
40 -7.1210 2.00000
41 -6.9542 2.00000
42 -6.9509 2.00000
43 -6.9168 2.00000
44 -6.9143 2.00000
45 -0.3549 2.00000
46 -0.3546 2.00000
47 0.4364 2.00000
48 0.4373 2.00000
49 0.4591 2.00000
50 0.4600 2.00000
51 0.5389 2.00000
52 0.5399 2.00000
53 0.9358 2.00000
54 0.9399 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
39.518 45.384 -0.002 -0.002 0.002 -0.003 -0.002 0.002
45.384 52.123 -0.002 -0.002 0.002 -0.003 -0.003 0.003
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-0.002 -0.003 -0.001 11.203 0.005 -0.001 15.206 0.007
0.002 0.003 0.000 0.005 11.204 0.000 0.007 15.206
total augmentation occupancy for first ion, spin component: 1
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0.055 -0.045 -1.062 0.009 0.013 0.318 -0.004 -0.006
0.102 -0.081 0.009 -1.358 -0.304 -0.004 0.452 0.138
-0.049 0.040 0.013 -0.304 -1.374 -0.006 0.138 0.460
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 565.26314 565.26314 565.26314
Ewald -3051.79647 -2954.03627 -3034.74505 0.00919 -0.03000 -0.04710
Hartree 686.10061 738.28662 690.36390 0.00293 -0.01012 -0.01560
E(xc) -591.95925 -591.72408 -591.91266 0.00003 -0.00006 -0.00011
Local -509.86065 -659.05222 -530.38001 -0.01088 0.04034 0.06454
n-local 708.71226 709.72476 710.24780 -0.00043 0.00007 0.00079
augment -226.13612 -225.90010 -226.58222 0.00028 -0.00023 -0.00055
Kinetic 2418.77606 2415.24089 2416.32452 -0.00079 -0.00225 -0.00515
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.9004301 -2.1972786 -1.4205777 0.0003251 -0.0022604 -0.0031772
in kB -2.8402287 -6.9308812 -4.4809314 0.0010254 -0.0071299 -0.0100217
external PRESSURE = -4.7506804 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 258.69
volume of cell : 507.93
direct lattice vectors reciprocal lattice vectors
7.166740980 0.000000000 0.000000000 0.139533437 0.000000000 0.000000000
0.000000000 10.041358340 0.000000000 0.000000000 0.099588120 0.000000000
0.000000000 0.000000000 7.058185860 0.000000000 0.000000000 0.141679465
length of vectors
7.166740980 10.041358340 7.058185860 0.139533437 0.099588120 0.141679465
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.123E+02 -.125E+02 -.189E+02 -.126E+02 0.128E+02 0.190E+02 0.262E+00 -.285E+00 -.113E+00 -.408E-04 -.595E-06 -.613E-05
-.123E+02 0.125E+02 -.188E+02 0.126E+02 -.128E+02 0.189E+02 -.262E+00 0.285E+00 -.113E+00 0.684E-05 0.888E-04 -.171E-04
-.127E+02 -.123E+02 0.172E+02 0.129E+02 0.126E+02 -.174E+02 -.215E+00 -.301E+00 0.180E+00 -.723E-04 -.282E-04 0.862E-04
0.107E+02 0.122E+02 0.204E+02 -.111E+02 -.125E+02 -.205E+02 0.347E+00 0.306E+00 0.666E-01 0.105E-03 -.640E-04 -.986E-04
-.123E+02 0.126E+02 0.188E+02 0.126E+02 -.129E+02 -.189E+02 -.260E+00 0.286E+00 0.111E+00 -.277E-05 0.205E-04 0.327E-04
0.123E+02 -.126E+02 0.189E+02 -.125E+02 0.129E+02 -.190E+02 0.260E+00 -.287E+00 0.111E+00 0.443E-04 0.653E-04 -.539E-04
0.120E+02 0.129E+02 -.205E+02 -.123E+02 -.131E+02 0.205E+02 0.309E+00 0.269E+00 -.392E-01 -.738E-04 -.358E-04 0.876E-04
-.139E+02 -.130E+02 -.172E+02 0.141E+02 0.132E+02 0.174E+02 -.166E+00 -.264E+00 -.164E+00 0.928E-04 -.481E-04 -.151E-03
-.115E+02 0.856E-01 -.300E+02 0.115E+02 -.812E-01 0.302E+02 -.386E-01 -.362E-02 -.253E+00 -.323E-03 0.493E-04 -.730E-06
0.123E+02 -.545E-02 -.300E+02 -.124E+02 0.503E-02 0.303E+02 0.366E-01 0.512E-03 -.246E+00 0.174E-03 -.146E-04 0.937E-04
0.136E+02 0.562E-01 0.300E+02 -.137E+02 -.533E-01 -.303E+02 0.724E-01 -.986E-03 0.253E+00 -.323E-03 -.315E-04 0.169E-04
-.128E+02 -.785E-02 0.300E+02 0.129E+02 0.767E-02 -.303E+02 -.745E-01 0.161E-03 0.259E+00 0.178E-03 0.212E-04 0.898E-04
0.402E+01 -.294E+00 0.485E-01 -.396E+01 0.306E+00 -.542E-01 -.181E+00 0.699E-03 -.945E-03 -.768E-03 -.860E-04 -.136E-03
-.784E+00 -.647E-02 -.627E-01 0.980E+00 0.711E-13 -.497E-13 -.567E-01 0.305E-02 0.202E-01 0.427E-03 -.105E-03 0.145E-03
0.290E+00 -.533E-02 0.230E-02 -.279E+00 0.142E-13 0.437E-13 -.368E-02 0.155E-02 -.114E-02 -.201E-03 0.623E-04 -.199E-04
-.174E+00 0.429E-03 0.186E-03 0.172E+00 -.711E-13 -.497E-13 0.276E-02 0.222E-03 -.128E-02 0.132E-03 0.120E-03 0.722E-04
0.319E+02 -.789E-01 0.130E+02 -.316E+02 0.878E-01 -.129E+02 -.355E+00 -.517E-02 -.965E-01 -.384E-03 0.917E-04 0.163E-04
-.325E+02 0.274E+00 0.130E+02 0.321E+02 -.282E+00 -.129E+02 0.356E+00 0.502E-03 -.102E+00 0.578E-03 -.140E-03 -.130E-03
-.312E+02 -.846E-01 -.130E+02 0.307E+02 0.927E-01 0.129E+02 0.392E+00 -.452E-02 0.972E-01 -.404E-03 -.884E-04 0.154E-04
0.306E+02 0.259E+00 -.130E+02 -.302E+02 -.267E+00 0.129E+02 -.390E+00 0.190E-04 0.923E-01 0.583E-03 0.652E-04 -.104E-03
-----------------------------------------------------------------------------------------------
-.318E-01 -.127E-02 -.600E-01 0.711E-14 0.210E-13 0.000E+00 0.346E-01 0.134E-02 0.601E-01 -.270E-03 -.590E-04 -.612E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.51317 5.36919 5.56779 -0.007581 0.000226 -0.006193
2.07020 4.67217 2.03869 0.005087 -0.000106 -0.004552
5.65357 0.34851 1.49040 0.001906 -0.004181 0.022567
5.09654 9.69285 5.01949 -0.009942 0.003502 0.004766
5.65357 4.67217 1.49040 0.004824 0.001136 0.003625
5.09654 5.36919 5.01949 -0.007491 -0.000982 0.005434
1.51317 9.69285 5.56779 -0.008907 -0.003452 0.014463
2.07020 0.34851 2.03869 0.006262 0.002993 -0.008028
7.11856 2.51034 3.98833 0.007276 0.000910 0.001471
3.63155 7.53102 0.45924 -0.014438 0.000072 0.004689
0.04818 7.53102 3.06986 0.001112 0.001868 0.000914
3.53519 2.51034 6.59895 -0.008293 -0.000008 0.004074
0.02000 0.00000 3.52909 -0.129034 0.012110 -0.006710
3.58337 0.00000 0.00000 0.139571 -0.003521 -0.042365
0.00000 5.02068 3.52909 0.006353 -0.003714 0.001132
3.58337 5.02068 0.00000 0.001122 0.000770 -0.001022
0.35256 2.51034 0.08055 0.006298 0.003810 -0.000440
3.23081 7.53102 3.60964 -0.000165 -0.007786 0.004794
6.81418 7.53102 6.97764 -0.031982 0.003451 -0.001886
3.93593 2.51034 3.44855 0.038021 -0.007099 0.003271
-----------------------------------------------------------------------------------
total drift: 0.002571 0.000018 0.000080
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -127.5044227422 eV
energy without entropy= -127.5391822058 energy(sigma->0) = -127.51600923
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 10.5 %
volume of typ 2: 10.1 %
volume of typ 3: 25.6 %
total charge
# of ion s p d tot
------------------------------------------
1 1.153 2.115 0.010 3.278
2 1.153 2.115 0.010 3.278
3 1.152 2.114 0.010 3.276
4 1.153 2.113 0.010 3.276
5 1.153 2.115 0.010 3.278
6 1.153 2.115 0.010 3.278
7 1.153 2.117 0.010 3.280
8 1.153 2.117 0.011 3.280
9 1.154 2.116 0.011 3.282
10 1.154 2.116 0.011 3.282
11 1.154 2.116 0.011 3.282
12 1.154 2.116 0.011 3.282
13 2.095 5.992 1.430 9.517
14 2.095 5.992 1.430 9.517
15 2.095 5.992 1.430 9.517
16 2.095 5.992 1.430 9.517
17 2.018 5.843 0.479 8.339
18 2.018 5.843 0.479 8.340
19 2.017 5.843 0.479 8.339
20 2.017 5.843 0.478 8.338
--------------------------------------------------
tot 30.29 72.73 7.76 110.78
total amount of memory used by VASP MPI-rank0 37107. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3105. kBytes
fftplans : 801. kBytes
grid : 1580. kBytes
one-center: 311. kBytes
wavefun : 1310. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 16.738
User time (sec): 16.167
System time (sec): 0.572
Elapsed time (sec): 20.602
Maximum memory used (kb): 82376.
Average memory used (kb): N/A
Minor page faults: 7427
Major page faults: 61
Voluntary context switches: 67818