Stage_1/OUTCAR.out output for 782: test-36
Status:
finished
vasp.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex
MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.12.03 17:13:39
running on 32 total cores
distrk: each k-point on 32 cores, 1 groups
distr: one band on NCORE= 1 cores, 32 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = test-36
PREC = Normal
ENCUT = 249.844
IBRION = 2
NSW = 100
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.34
NPAR = 32
POTCAR: PAW_PBE Ag 02Apr2005
-----------------------------------------------------------------------------
| |
| 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 Ag 02Apr2005
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 <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, 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 Ag 02Apr2005 :
energy of atom 1 EATOM=-1037.2675
kinetic energy error for atom= 0.0689 (will be added to EATOM!!)
POSCAR: test-36
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 0.000 0.000 0.000- 2 2.88 3 2.88 4 2.88 6 2.88 7 2.88 10 2.88 12 2.88 14 2.88
19 2.88 20 2.88 23 2.88 28 2.88
2 0.000 0.250 0.250- 1 2.88 3 2.88 4 2.88 5 2.88 8 2.88 9 2.88 11 2.88 13 2.88
19 2.88 20 2.88 24 2.88 27 2.88
3 0.250 0.000 0.250- 1 2.88 2 2.88 4 2.88 5 2.88 8 2.88 10 2.88 12 2.88 16 2.88
17 2.88 18 2.88 21 2.88 26 2.88
4 0.250 0.250 0.000- 1 2.88 2 2.88 3 2.88 6 2.88 7 2.88 9 2.88 11 2.88 15 2.88
17 2.88 18 2.88 22 2.88 25 2.88
5 0.000 0.000 0.500- 2 2.88 3 2.88 6 2.88 7 2.88 8 2.88 10 2.88 14 2.88 16 2.88
19 2.88 23 2.88 24 2.88 32 2.88
6 0.000 0.250 0.750- 1 2.88 4 2.88 5 2.88 7 2.88 8 2.88 9 2.88 13 2.88 15 2.88
20 2.88 23 2.88 24 2.88 31 2.88
7 0.250 0.000 0.750- 1 2.88 4 2.88 5 2.88 6 2.88 8 2.88 12 2.88 14 2.88 16 2.88
17 2.88 21 2.88 22 2.88 30 2.88
8 0.250 0.250 0.500- 2 2.88 3 2.88 5 2.88 6 2.88 7 2.88 11 2.88 13 2.88 15 2.88
18 2.88 21 2.88 22 2.88 29 2.88
9 0.000 0.500 0.000- 2 2.88 4 2.88 6 2.88 10 2.88 11 2.88 12 2.88 14 2.88 15 2.88
20 2.88 27 2.88 28 2.88 31 2.88
10 0.000 0.750 0.250- 1 2.88 3 2.88 5 2.88 9 2.88 11 2.88 12 2.88 13 2.88 16 2.88
19 2.88 27 2.88 28 2.88 32 2.88
11 0.250 0.500 0.250- 2 2.88 4 2.88 8 2.88 9 2.88 10 2.88 12 2.88 13 2.88 16 2.88
18 2.88 25 2.88 26 2.88 29 2.88
12 0.250 0.750 0.000- 1 2.88 3 2.88 7 2.88 9 2.88 10 2.88 11 2.88 14 2.88 15 2.88
17 2.88 25 2.88 26 2.88 30 2.88
13 0.000 0.500 0.500- 2 2.88 6 2.88 8 2.88 10 2.88 11 2.88 14 2.88 15 2.88 16 2.88
24 2.88 27 2.88 31 2.88 32 2.88
14 0.000 0.750 0.750- 1 2.88 5 2.88 7 2.88 9 2.88 12 2.88 13 2.88 15 2.88 16 2.88
23 2.88 28 2.88 31 2.88 32 2.88
15 0.250 0.500 0.750- 4 2.88 6 2.88 8 2.88 9 2.88 12 2.88 13 2.88 14 2.88 16 2.88
22 2.88 25 2.88 29 2.88 30 2.88
16 0.250 0.750 0.500- 3 2.88 5 2.88 7 2.88 10 2.88 11 2.88 13 2.88 14 2.88 15 2.88
21 2.88 26 2.88 29 2.88 30 2.88
17 0.500 0.000 0.000- 3 2.88 4 2.88 7 2.88 12 2.88 18 2.88 19 2.88 20 2.88 22 2.88
23 2.88 26 2.88 28 2.88 30 2.88
18 0.500 0.250 0.250- 3 2.88 4 2.88 8 2.88 11 2.88 17 2.88 19 2.88 20 2.88 21 2.88
24 2.88 25 2.88 27 2.88 29 2.88
19 0.750 0.000 0.250- 1 2.88 2 2.88 5 2.88 10 2.88 17 2.88 18 2.88 20 2.88 21 2.88
24 2.88 26 2.88 28 2.88 32 2.88
20 0.750 0.250 0.000- 1 2.88 2 2.88 6 2.88 9 2.88 17 2.88 18 2.88 19 2.88 22 2.88
23 2.88 25 2.88 27 2.88 31 2.88
21 0.500 0.000 0.500- 3 2.88 7 2.88 8 2.88 16 2.88 18 2.88 19 2.88 22 2.88 23 2.88
24 2.88 26 2.88 30 2.88 32 2.88
22 0.500 0.250 0.750- 4 2.88 7 2.88 8 2.88 15 2.88 17 2.88 20 2.88 21 2.88 23 2.88
24 2.88 25 2.88 29 2.88 31 2.88
23 0.750 0.000 0.750- 1 2.88 5 2.88 6 2.88 14 2.88 17 2.88 20 2.88 21 2.88 22 2.88
24 2.88 28 2.88 30 2.88 32 2.88
24 0.750 0.250 0.500- 2 2.88 5 2.88 6 2.88 13 2.88 18 2.88 19 2.88 21 2.88 22 2.88
23 2.88 27 2.88 29 2.88 31 2.88
25 0.500 0.500 0.000- 4 2.88 11 2.88 12 2.88 15 2.88 18 2.88 20 2.88 22 2.88 26 2.88
27 2.88 28 2.88 30 2.88 31 2.88
26 0.500 0.750 0.250- 3 2.88 11 2.88 12 2.88 16 2.88 17 2.88 19 2.88 21 2.88 25 2.88
27 2.88 28 2.88 29 2.88 32 2.88
27 0.750 0.500 0.250- 2 2.88 9 2.88 10 2.88 13 2.88 18 2.88 20 2.88 24 2.88 25 2.88
26 2.88 28 2.88 29 2.88 32 2.88
28 0.750 0.750 0.000- 1 2.88 9 2.88 10 2.88 14 2.88 17 2.88 19 2.88 23 2.88 25 2.88
26 2.88 27 2.88 30 2.88 31 2.88
29 0.500 0.500 0.500- 8 2.88 11 2.88 15 2.88 16 2.88 18 2.88 22 2.88 24 2.88 26 2.88
27 2.88 30 2.88 31 2.88 32 2.88
30 0.500 0.750 0.750- 7 2.88 12 2.88 15 2.88 16 2.88 17 2.88 21 2.88 23 2.88 25 2.88
28 2.88 29 2.88 31 2.88 32 2.88
31 0.750 0.500 0.750- 6 2.88 9 2.88 13 2.88 14 2.88 20 2.88 22 2.88 24 2.88 25 2.88
28 2.88 29 2.88 30 2.88 32 2.88
32 0.750 0.750 0.500- 5 2.88 10 2.88 13 2.88 14 2.88 19 2.88 21 2.88 23 2.88 26 2.88
27 2.88 29 2.88 30 2.88 31 2.88
LATTYP: Found a simple cubic cell.
ALAT = 8.1420002000
Lattice vectors:
A1 = ( 8.1420002000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 8.1420002000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 8.1420002000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns following result:
LATTYP: Found a face centered cubic cell.
ALAT = 4.0710001000
Lattice vectors:
A1 = ( 2.0355000500, -2.0355000500, 0.0000000000)
A2 = ( 2.0355000500, 0.0000000000, 2.0355000500)
A3 = ( 0.0000000000, -2.0355000500, 2.0355000500)
32 primitive cells build up your supercell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 48 space group operations
(whereof 48 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry O_h .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns following result:
LATTYP: Found a face centered cubic cell.
ALAT = 4.0710001000
Lattice vectors:
A1 = ( 2.0355000500, -2.0355000500, 0.0000000000)
A2 = ( 2.0355000500, 0.0000000000, 2.0355000500)
A3 = ( 0.0000000000, -2.0355000500, 2.0355000500)
32 primitive cells build up your supercell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 48 space group operations
(whereof 48 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry O_h .
Subroutine INISYM returns: Found 48 space group operations
(whereof 48 operations are pure point group operations),
and found 32 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 16.8672
direct lattice vectors reciprocal lattice vectors
2.035500050 -2.035500050 0.000000000 0.245639886 -0.245639886 -0.245639886
2.035500050 0.000000000 2.035500050 0.245639886 0.245639886 0.245639886
0.000000000 -2.035500050 2.035500050 -0.245639886 -0.245639886 0.245639886
length of vectors
2.878631777 2.878631777 2.878631777 0.425460763 0.425460763 0.425460763
position of ions in fractional coordinates (direct lattice)
0.000000000 0.000000000 0.000000000
ion indices of the primitive-cell ions
primitive index ion index
1 1
----------------------------------------------------------------------------------------
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)
0.061409971 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.061409971 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.061409971 0.000000000 0.000000000 0.500000000
Length of vectors
0.061409971 0.061409971 0.061409971
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 3.000000
0.500000 0.500000 0.000000 3.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.061410 0.000000 0.000000 3.000000
0.061410 0.061410 0.000000 3.000000
0.061410 0.061410 0.061410 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 224
number of dos NEDOS = 301 number of ions NIONS = 32
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 32768
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 3184
dimension x,y,z NGX = 32 NGY = 32 NGZ = 32
dimension x,y,z NGXF= 64 NGYF= 64 NGZF= 64
support grid NGXF= 64 NGYF= 64 NGZF= 64
ions per type = 32
NGX,Y,Z is equivalent to a cutoff of 6.53, 6.53, 6.53 a.u.
NGXF,Y,Z is equivalent to a cutoff of 13.07, 13.07, 13.07 a.u.
SYSTEM = test-36
POSCAR = test-36
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 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 = 249.8 eV 18.36 Ry 4.29 a.u. 10.49 10.49 10.49*2*pi/ulx,y,z
ENINI = 249.8 initial cutoff
ENAUG = 412.5 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # 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
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 100 number of steps for IOM
NBLOCK = 1; KBLOCK = 100 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 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= -0.151E-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 = 107.87
Ionic Valenz
ZVAL = 11.00
Atomic Wigner-Seitz radii
RWIGS = 1.34
virtual crystal weights
VCA = 1.00
NELECT = 352.0000 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 = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.11E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 16.87 113.83
Fermi-wavevector in a.u.,A,eV,Ry = 1.419683 2.682811 27.422527 2.015499
Thomas-Fermi vector in A = 2.540677
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
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
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
reciprocal 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 : 249.84
volume of cell : 539.75
direct lattice vectors reciprocal lattice vectors
8.142000200 0.000000000 0.000000000 0.122819943 0.000000000 0.000000000
0.000000000 8.142000200 0.000000000 0.000000000 0.122819943 0.000000000
0.000000000 0.000000000 8.142000200 0.000000000 0.000000000 0.122819943
length of vectors
8.142000200 8.142000200 8.142000200 0.122819943 0.122819943 0.122819943
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.06140997 0.00000000 0.00000000 0.375
0.06140997 0.06140997 0.00000000 0.375
0.06140997 0.06140997 0.06140997 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 0.375
0.50000000 0.50000000 0.00000000 0.375
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.00000000 0.00000000 0.00000000
0.00000000 0.25000000 0.25000000
0.25000000 0.00000000 0.25000000
0.25000000 0.25000000 0.00000000
0.00000000 0.00000000 0.50000000
0.00000000 0.25000000 0.75000000
0.25000000 0.00000000 0.75000000
0.25000000 0.25000000 0.50000000
0.00000000 0.50000000 0.00000000
0.00000000 0.75000000 0.25000000
0.25000000 0.50000000 0.25000000
0.25000000 0.75000000 0.00000000
0.00000000 0.50000000 0.50000000
0.00000000 0.75000000 0.75000000
0.25000000 0.50000000 0.75000000
0.25000000 0.75000000 0.50000000
0.50000000 0.00000000 0.00000000
0.50000000 0.25000000 0.25000000
0.75000000 0.00000000 0.25000000
0.75000000 0.25000000 0.00000000
0.50000000 0.00000000 0.50000000
0.50000000 0.25000000 0.75000000
0.75000000 0.00000000 0.75000000
0.75000000 0.25000000 0.50000000
0.50000000 0.50000000 0.00000000
0.50000000 0.75000000 0.25000000
0.75000000 0.50000000 0.25000000
0.75000000 0.75000000 0.00000000
0.50000000 0.50000000 0.50000000
0.50000000 0.75000000 0.75000000
0.75000000 0.50000000 0.75000000
0.75000000 0.75000000 0.50000000
position of ions in cartesian coordinates (Angst):
0.00000000 0.00000000 0.00000000
0.00000000 2.03550005 2.03550005
2.03550005 0.00000000 2.03550005
2.03550005 2.03550005 0.00000000
0.00000000 0.00000000 4.07100010
0.00000000 2.03550005 6.10650015
2.03550005 0.00000000 6.10650015
2.03550005 2.03550005 4.07100010
0.00000000 4.07100010 0.00000000
0.00000000 6.10650015 2.03550005
2.03550005 4.07100010 2.03550005
2.03550005 6.10650015 0.00000000
0.00000000 4.07100010 4.07100010
0.00000000 6.10650015 6.10650015
2.03550005 4.07100010 6.10650015
2.03550005 6.10650015 4.07100010
4.07100010 0.00000000 0.00000000
4.07100010 2.03550005 2.03550005
6.10650015 0.00000000 2.03550005
6.10650015 2.03550005 0.00000000
4.07100010 0.00000000 4.07100010
4.07100010 2.03550005 6.10650015
6.10650015 0.00000000 6.10650015
6.10650015 2.03550005 4.07100010
4.07100010 4.07100010 0.00000000
4.07100010 6.10650015 2.03550005
6.10650015 4.07100010 2.03550005
6.10650015 6.10650015 0.00000000
4.07100010 4.07100010 4.07100010
4.07100010 6.10650015 6.10650015
6.10650015 4.07100010 6.10650015
6.10650015 6.10650015 4.07100010
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 4945
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 4828
k-point 3 : 0.5000 0.5000 0.0000 plane waves: 4812
k-point 4 : 0.5000 0.5000 0.5000 plane waves: 4776
maximum and minimum number of plane-waves per node : 4945 4776
maximum number of plane-waves: 4945
maximum index in each direction:
IXMAX= 10 IYMAX= 10 IZMAX= 10
IXMIN= -10 IYMIN= -10 IZMIN= -10
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 42 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 40528. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 5396. kBytes
fftplans : 427. kBytes
grid : 1728. kBytes
one-center: 497. kBytes
wavefun : 2480. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 21 NGY = 21 NGZ = 21
(NGX = 64 NGY = 64 NGZ = 64)
gives a total of 9261 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 352.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 241 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.218
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.1555213E+04 (-0.1180267E+05)
number of electron 352.0000000 magnetization
augmentation part 352.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1613.69261448
Ewald energy TEWEN = -31396.89059815
-Hartree energ DENC = -6426.29735077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -332.11770812
PAW double counting = 32110.78877845 -30635.17677538
entropy T*S EENTRO = 0.00901117
eigenvalues EBANDS = 3430.84920486
atomic energy EATOM = 33190.35616276
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1555.21333931 eV
energy without entropy = 1555.20432814 energy(sigma->0) = 1555.21033559
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1610937E+04 (-0.1540945E+04)
number of electron 352.0000000 magnetization
augmentation part 352.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1613.69261448
Ewald energy TEWEN = -31396.89059815
-Hartree energ DENC = -6426.29735077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -332.11770812
PAW double counting = 32110.78877845 -30635.17677538
entropy T*S EENTRO = 0.02075458
eigenvalues EBANDS = 1819.90004317
atomic energy EATOM = 33190.35616276
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.72407897 eV
energy without entropy = -55.74483355 energy(sigma->0) = -55.73099716
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.3873520E+02 (-0.3849876E+02)
number of electron 352.0000000 magnetization
augmentation part 352.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1613.69261448
Ewald energy TEWEN = -31396.89059815
-Hartree energ DENC = -6426.29735077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -332.11770812
PAW double counting = 32110.78877845 -30635.17677538
entropy T*S EENTRO = 0.00392014
eigenvalues EBANDS = 1781.18168029
atomic energy EATOM = 33190.35616276
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.45927630 eV
energy without entropy = -94.46319643 energy(sigma->0) = -94.46058301
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1407085E+00 (-0.1406979E+00)
number of electron 352.0000000 magnetization
augmentation part 352.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1613.69261448
Ewald energy TEWEN = -31396.89059815
-Hartree energ DENC = -6426.29735077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -332.11770812
PAW double counting = 32110.78877845 -30635.17677538
entropy T*S EENTRO = 0.00395872
eigenvalues EBANDS = 1781.04093318
atomic energy EATOM = 33190.35616276
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.59998482 eV
energy without entropy = -94.60394353 energy(sigma->0) = -94.60130439
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.1207498E-02 (-0.1207490E-02)
number of electron 351.9993301 magnetization
augmentation part 161.9430054 magnetization
Broyden mixing:
rms(total) = 0.29657E+01 rms(broyden)= 0.29655E+01
rms(prec ) = 0.35684E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1613.69261448
Ewald energy TEWEN = -31396.89059815
-Hartree energ DENC = -6426.29735077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -332.11770812
PAW double counting = 32110.78877845 -30635.17677538
entropy T*S EENTRO = 0.00395942
eigenvalues EBANDS = 1781.03972498
atomic energy EATOM = 33190.35616276
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.60119231 eV
energy without entropy = -94.60515174 energy(sigma->0) = -94.60251212
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.8035226E+01 (-0.2461665E+01)
number of electron 351.9993126 magnetization
augmentation part 167.1248217 magnetization
Broyden mixing:
rms(total) = 0.18395E+01 rms(broyden)= 0.18394E+01
rms(prec ) = 0.18737E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3788
1.3788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1613.69261448
Ewald energy TEWEN = -31396.89059815
-Hartree energ DENC = -6110.70260546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -343.47367395
PAW double counting = 33576.39224926 -32135.71460925
entropy T*S EENTRO = 0.10735861
eigenvalues EBANDS = 1519.66713530
atomic energy EATOM = 33190.35616276
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.56596639 eV
energy without entropy = -86.67332500 energy(sigma->0) = -86.60175260
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.3175289E+00 (-0.4695711E-01)
number of electron 351.9993102 magnetization
augmentation part 167.7736204 magnetization
Broyden mixing:
rms(total) = 0.97741E+00 rms(broyden)= 0.97740E+00
rms(prec ) = 0.98287E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8576
1.0935 2.6218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1613.69261448
Ewald energy TEWEN = -31396.89059815
-Hartree energ DENC = -6044.03145681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -345.94587502
PAW double counting = 34683.62046283 -33270.75836134
entropy T*S EENTRO = 0.11002542
eigenvalues EBANDS = 1483.59858830
atomic energy EATOM = 33190.35616276
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.24843752 eV
energy without entropy = -86.35846295 energy(sigma->0) = -86.28511267
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.8863668E-01 (-0.2430929E-02)
number of electron 351.9993102 magnetization
augmentation part 167.7488052 magnetization
Broyden mixing:
rms(total) = 0.56517E-01 rms(broyden)= 0.56515E-01
rms(prec ) = 0.56673E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4982
2.5173 1.0922 0.8850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1613.69261448
Ewald energy TEWEN = -31396.89059815
-Hartree energ DENC = -6010.85138216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -347.23492231
PAW double counting = 35857.28313098 -34471.84866196
entropy T*S EENTRO = 0.11015090
eigenvalues EBANDS = 1479.22370461
atomic energy EATOM = 33190.35616276
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.15980084 eV
energy without entropy = -86.26995174 energy(sigma->0) = -86.19651781
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.3437862E-04 (-0.3276688E-04)
number of electron 351.9993102 magnetization
augmentation part 167.7612094 magnetization
Broyden mixing:
rms(total) = 0.10227E-01 rms(broyden)= 0.10226E-01
rms(prec ) = 0.11451E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9098
0.9983 1.0743 3.0761 2.4906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1613.69261448
Ewald energy TEWEN = -31396.89059815
-Hartree energ DENC = -6011.99695731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -347.19429851
PAW double counting = 35825.22054057 -34438.22583617
entropy T*S EENTRO = 0.11018616
eigenvalues EBANDS = 1478.76835094
atomic energy EATOM = 33190.35616276
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.15983522 eV
energy without entropy = -86.27002138 energy(sigma->0) = -86.19656394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2215451E-03 (-0.1012744E-04)
number of electron 351.9993101 magnetization
augmentation part 167.7643339 magnetization
Broyden mixing:
rms(total) = 0.16094E-02 rms(broyden)= 0.16090E-02
rms(prec ) = 0.16337E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6523
2.7193 2.5249 1.0800 0.9687 0.9687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1613.69261448
Ewald energy TEWEN = -31396.89059815
-Hartree energ DENC = -6012.04040004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -347.20277994
PAW double counting = 35886.08921062 -34498.50915552
entropy T*S EENTRO = 0.11018443
eigenvalues EBANDS = 1478.23470459
atomic energy EATOM = 33190.35616276
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.16005677 eV
energy without entropy = -86.27024119 energy(sigma->0) = -86.19678491
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) : 0.8335701E-05 (-0.1299161E-06)
number of electron 351.9993101 magnetization
augmentation part 167.7643339 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1613.69261448
Ewald energy TEWEN = -31396.89059815
-Hartree energ DENC = -6012.07387790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -347.20120325
PAW double counting = 35881.11804158 -34493.51742812
entropy T*S EENTRO = 0.11018523
eigenvalues EBANDS = 1478.24605493
atomic energy EATOM = 33190.35616276
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.16004843 eV
energy without entropy = -86.27023366 energy(sigma->0) = -86.19677684
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.1249
(the norm of the test charge is 1.0000)
1 -70.6667 2 -70.6667 3 -70.6667 4 -70.6667 5 -70.6667
6 -70.6667 7 -70.6667 8 -70.6667 9 -70.6667 10 -70.6667
11 -70.6667 12 -70.6667 13 -70.6667 14 -70.6667 15 -70.6667
16 -70.6667 17 -70.6667 18 -70.6667 19 -70.6667 20 -70.6667
21 -70.6667 22 -70.6667 23 -70.6667 24 -70.6667 25 -70.6667
26 -70.6667 27 -70.6667 28 -70.6667 29 -70.6667 30 -70.6667
31 -70.6667 32 -70.6667
E-fermi : 8.2985 XC(G=0): -12.2765 alpha+bet :-13.6083
Fermi energy: 8.2985128243
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 0.7312 2.00000
2 2.0585 2.00000
3 2.0585 2.00000
4 2.0585 2.00000
5 2.1065 2.00000
6 2.1065 2.00000
7 2.1065 2.00000
8 2.1065 2.00000
9 2.2004 2.00000
10 2.2004 2.00000
11 2.2004 2.00000
12 2.5289 2.00000
13 2.5289 2.00000
14 2.5289 2.00000
15 2.5289 2.00000
16 2.5289 2.00000
17 2.5289 2.00000
18 2.8203 2.00000
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20 2.8203 2.00000
21 2.8203 2.00000
22 2.8203 2.00000
23 2.8203 2.00000
24 2.9142 2.00000
25 2.9142 2.00000
26 2.9142 2.00000
27 2.9142 2.00000
28 2.9142 2.00000
29 2.9142 2.00000
30 3.1588 2.00000
31 3.1588 2.00000
32 3.1588 2.00000
33 3.1588 2.00000
34 3.1588 2.00000
35 3.1588 2.00000
36 3.1588 2.00000
37 3.1588 2.00000
38 3.1588 2.00000
39 3.1588 2.00000
40 3.1588 2.00000
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42 3.3843 2.00000
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60 3.4427 2.00000
61 3.4427 2.00000
62 3.4427 2.00000
63 3.4427 2.00000
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65 3.4427 2.00000
66 3.6990 2.00000
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68 3.6990 2.00000
69 3.6990 2.00000
70 3.6990 2.00000
71 3.6990 2.00000
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105 4.6093 2.00000
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127 4.7830 2.00000
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129 4.7830 2.00000
130 4.7830 2.00000
131 4.7830 2.00000
132 4.7830 2.00000
133 4.7830 2.00000
134 4.7830 2.00000
135 4.7830 2.00000
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138 4.7830 2.00000
139 5.1563 2.00000
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141 5.1563 2.00000
142 5.1563 2.00000
143 5.1563 2.00000
144 5.1563 2.00000
145 5.5530 2.00000
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150 5.5855 2.00000
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155 5.5855 2.00000
156 5.7959 2.00000
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158 5.7959 2.00000
159 5.7959 2.00000
160 5.7959 2.00000
161 5.7959 2.00000
162 5.7977 2.00000
163 5.7977 2.00000
164 5.7977 2.00000
165 5.7977 2.00000
166 5.7977 2.00000
167 5.7977 2.00000
168 8.0331 2.06811
169 8.0331 2.06811
170 8.0331 2.06811
171 8.0331 2.06811
172 8.0331 2.06811
173 8.0331 2.06811
174 8.0331 2.06811
175 8.0331 2.06811
176 8.0331 2.06811
177 8.0331 2.06811
178 8.0331 2.06811
179 8.0331 2.06811
180 8.1527 1.93908
181 8.1527 1.93908
182 8.1527 1.93908
183 8.1527 1.93908
184 10.1762 -0.00000
185 10.1762 -0.00000
186 10.1762 -0.00000
187 12.2340 -0.00000
188 12.2340 -0.00000
189 12.2340 -0.00000
190 12.2340 -0.00000
191 14.5815 0.00000
192 14.5815 0.00000
193 14.5815 0.00000
194 14.5815 0.00000
195 14.5815 0.00000
196 14.5815 0.00000
197 14.5815 0.00000
198 14.5815 0.00000
199 14.5815 0.00000
200 14.5815 0.00000
201 14.5815 0.00000
202 14.5815 0.00000
203 15.4051 0.00000
204 15.4051 0.00000
205 15.4051 0.00000
206 15.6454 0.00000
207 15.6454 0.00000
208 15.6454 0.00000
209 15.6454 0.00000
210 15.6454 0.00000
211 15.6454 0.00000
212 16.8394 0.00000
213 16.8394 0.00000
214 16.8394 0.00000
215 16.8394 0.00000
216 16.8394 0.00000
217 16.8394 0.00000
218 17.9627 0.00000
219 17.9776 0.00000
220 17.9892 0.00000
221 17.9957 0.00000
222 17.9970 0.00000
223 17.9971 0.00000
224 17.9972 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 1.3668 2.00000
2 1.3668 2.00000
3 2.3077 2.00000
4 2.3077 2.00000
5 2.3834 2.00000
6 2.3834 2.00000
7 2.3834 2.00000
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9 2.4020 2.00000
10 2.4020 2.00000
11 2.4298 2.00000
12 2.4298 2.00000
13 2.4298 2.00000
14 2.4298 2.00000
15 2.4298 2.00000
16 2.4298 2.00000
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19 2.5170 2.00000
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21 2.5170 2.00000
22 2.5170 2.00000
23 2.9195 2.00000
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25 2.9195 2.00000
26 2.9195 2.00000
27 2.9195 2.00000
28 2.9195 2.00000
29 2.9195 2.00000
30 2.9195 2.00000
31 3.0359 2.00000
32 3.0359 2.00000
33 3.0359 2.00000
34 3.0359 2.00000
35 3.0359 2.00000
36 3.0359 2.00000
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38 3.0359 2.00000
39 3.0798 2.00000
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55 3.4626 2.00000
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60 3.4626 2.00000
61 3.4626 2.00000
62 3.4626 2.00000
63 3.4746 2.00000
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65 3.6006 2.00000
66 3.6006 2.00000
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70 3.6006 2.00000
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103 4.7294 2.00000
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127 4.8337 2.00000
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129 4.8337 2.00000
130 4.8337 2.00000
131 4.8901 2.00000
132 4.8901 2.00000
133 5.2304 2.00000
134 5.2304 2.00000
135 5.2304 2.00000
136 5.2304 2.00000
137 5.2953 2.00000
138 5.2953 2.00000
139 5.2953 2.00000
140 5.2953 2.00000
141 5.2953 2.00000
142 5.2953 2.00000
143 5.2953 2.00000
144 5.2953 2.00000
145 5.3920 2.00000
146 5.3920 2.00000
147 5.3920 2.00000
148 5.3920 2.00000
149 5.3920 2.00000
150 5.3920 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 1613.69261 1613.69261 1613.69261
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Hartree 2004.02192 2004.02192 2004.02192 -0.00000 -0.00000 -0.00000
E(xc) -1862.48868 -1862.48868 -1862.48868 0.00000 0.00000 -0.00000
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Kinetic 4357.58157 4368.94938 4394.82751 -0.00000 0.00000 -0.00000
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total 7.2236942 7.2236942 7.2236942 0.0000000 0.0000000 0.0000000
in kB 21.4425588 21.4425588 21.4425588 0.0000000 0.0000000 0.0000000
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 249.84
volume of cell : 539.75
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.184E-12 0.553E-13 0.119E-11 0.592E-13 -.391E-13 0.107E-13 0.931E-24 0.114E-23 0.172E-23 0.887E-13 -.179E-12 -.374E-12
0.153E-12 -.160E-13 0.117E-11 0.105E-12 -.398E-13 0.355E-14 0.258E-24 -.879E-24 0.194E-23 0.666E-13 0.422E-12 -.259E-12
-.544E-13 0.298E-12 0.127E-13 0.320E-12 0.000E+00 -.577E-13 0.103E-23 0.620E-24 0.140E-23 -.190E-12 0.181E-12 0.439E-12
-.419E-13 0.589E-12 0.209E-12 0.199E-12 0.704E-14 -.284E-13 0.258E-24 -.517E-25 0.775E-24 -.776E-13 -.609E-12 0.305E-12
0.191E-12 0.342E-12 0.102E-11 0.136E-12 -.249E-13 0.355E-13 0.116E-23 0.685E-24 0.103E-24 0.586E-13 0.222E-12 0.116E-12
0.220E-12 0.668E-12 0.800E-12 0.480E-13 -.533E-13 -.388E-13 -.155E-24 0.103E-23 0.134E-23 0.101E-12 -.663E-12 0.363E-12
0.792E-14 0.267E-12 0.298E-12 0.853E-13 0.426E-13 -.285E-13 -.103E-23 -.646E-24 0.620E-24 -.128E-12 0.156E-12 -.387E-12
-.203E-13 0.628E-12 0.401E-12 0.242E-12 -.285E-13 -.284E-13 0.982E-24 -.711E-24 0.173E-23 0.117E-13 -.580E-12 -.277E-12
0.187E-12 0.264E-12 0.124E-11 -.118E-12 -.320E-13 -.711E-14 -.150E-23 0.465E-24 0.672E-24 0.664E-13 0.154E-12 -.757E-13
0.156E-12 0.629E-12 0.114E-11 -.101E-12 0.213E-13 -.213E-13 -.751E-24 0.517E-25 -.258E-24 0.251E-13 -.390E-12 -.322E-12
0.323E-12 -.385E-13 -.363E-11 0.497E-13 -.355E-14 -.799E-14 0.207E-23 -.129E-23 -.134E-23 -.381E-12 -.369E-12 0.218E-12
0.300E-12 0.257E-11 0.885E-12 0.284E-13 0.364E-13 0.320E-13 -.727E-24 -.101E-23 0.362E-24 0.311E-14 0.773E-12 0.441E-12
0.414E-12 0.345E-13 0.133E-11 -.199E-12 -.142E-13 0.284E-13 -.116E-23 -.724E-24 0.879E-24 0.133E-12 -.280E-12 0.893E-12
0.387E-12 -.504E-12 -.141E-11 -.178E-12 0.142E-13 0.145E-13 -.995E-24 -.620E-24 0.275E-23 0.662E-13 0.124E-11 0.408E-12
0.261E-12 0.586E-13 0.201E-11 0.000E+00 0.000E+00 -.107E-13 -.763E-24 -.194E-23 0.750E-24 0.987E-13 -.165E-12 -.233E-12
0.278E-12 -.248E-11 0.107E-11 -.568E-13 -.255E-13 -.711E-14 -.181E-23 0.517E-24 -.775E-24 -.121E-12 0.595E-12 -.374E-12
0.418E-12 -.402E-13 -.758E-11 -.242E-12 0.142E-13 0.426E-13 0.517E-25 -.155E-24 -.155E-24 -.233E-13 -.253E-12 -.806E-12
0.450E-12 -.128E-11 -.286E-11 -.248E-12 0.102E-13 0.142E-13 -.168E-24 0.879E-24 -.956E-24 -.333E-14 0.367E-12 -.405E-12
0.342E-12 0.337E-12 0.170E-11 -.284E-13 -.178E-13 -.293E-13 0.931E-24 -.465E-24 0.119E-23 0.102E-12 0.274E-12 0.413E-12
0.332E-12 -.191E-11 0.782E-12 -.128E-12 -.717E-14 0.426E-13 -.469E-24 -.142E-24 0.293E-23 0.190E-14 -.727E-12 0.250E-12
0.411E-12 -.469E-11 0.684E-12 -.777E-13 0.142E-13 0.426E-13 -.202E-23 -.517E-24 0.724E-24 0.234E-13 0.192E-12 0.461E-13
0.385E-12 -.921E-11 -.139E-11 -.199E-12 -.143E-13 -.433E-13 -.323E-24 0.225E-23 0.109E-23 -.407E-13 -.112E-11 0.453E-12
0.280E-12 0.219E-12 -.335E-11 -.853E-13 0.000E+00 -.285E-13 0.827E-24 -.569E-24 -.963E-24 0.327E-13 0.101E-12 -.408E-12
0.313E-12 0.315E-11 0.115E-11 -.199E-12 0.425E-13 -.284E-13 -.181E-24 -.109E-23 -.243E-23 -.931E-13 -.551E-12 -.178E-12
0.416E-12 0.495E-11 0.334E-11 -.284E-12 -.142E-13 0.000E+00 0.297E-24 -.160E-23 -.164E-23 0.787E-14 0.164E-12 -.118E-13
0.446E-12 0.169E-11 0.675E-11 -.114E-12 0.283E-13 0.283E-13 0.181E-23 0.124E-23 -.763E-24 0.382E-13 -.330E-12 -.421E-12
-----------------------------------------------------------------------------------------------
0.714E-11 -.323E-11 0.975E-11 -.773E-13 -.233E-12 -.363E-13 -.496E-23 -.997E-23 0.129E-22 -.605E-13 -.384E-13 0.578E-12
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 0.00000 -0.000000 0.000000 -0.000000
0.00000 2.03550 2.03550 0.000000 -0.000000 -0.000000
2.03550 0.00000 2.03550 0.000000 0.000000 -0.000000
2.03550 2.03550 0.00000 -0.000000 -0.000000 0.000000
0.00000 0.00000 4.07100 0.000000 0.000000 -0.000000
0.00000 2.03550 6.10650 0.000000 -0.000000 -0.000000
2.03550 0.00000 6.10650 -0.000000 0.000000 0.000000
2.03550 2.03550 4.07100 0.000000 -0.000000 -0.000000
0.00000 4.07100 0.00000 0.000000 0.000000 0.000000
0.00000 6.10650 2.03550 -0.000000 0.000000 0.000000
2.03550 4.07100 2.03550 0.000000 0.000000 -0.000000
2.03550 6.10650 0.00000 -0.000000 0.000000 0.000000
0.00000 4.07100 4.07100 0.000000 -0.000000 -0.000000
0.00000 6.10650 6.10650 0.000000 0.000000 0.000000
2.03550 4.07100 6.10650 -0.000000 -0.000000 -0.000000
2.03550 6.10650 4.07100 -0.000000 0.000000 -0.000000
4.07100 0.00000 0.00000 0.000000 -0.000000 0.000000
4.07100 2.03550 2.03550 0.000000 -0.000000 0.000000
6.10650 0.00000 2.03550 0.000000 0.000000 -0.000000
6.10650 2.03550 0.00000 0.000000 -0.000000 0.000000
4.07100 0.00000 4.07100 0.000000 -0.000000 -0.000000
4.07100 2.03550 6.10650 0.000000 -0.000000 0.000000
6.10650 0.00000 6.10650 0.000000 0.000000 0.000000
6.10650 2.03550 4.07100 -0.000000 -0.000000 0.000000
4.07100 4.07100 0.00000 -0.000000 -0.000000 0.000000
4.07100 6.10650 2.03550 -0.000000 0.000000 -0.000000
6.10650 4.07100 2.03550 -0.000000 -0.000000 0.000000
6.10650 6.10650 0.00000 -0.000000 0.000000 0.000000
4.07100 4.07100 4.07100 -0.000000 -0.000000 -0.000000
4.07100 6.10650 6.10650 -0.000000 0.000000 0.000000
6.10650 4.07100 6.10650 -0.000000 0.000000 -0.000000
6.10650 6.10650 4.07100 0.000000 0.000000 -0.000000
-----------------------------------------------------------------------------------
total drift: 0.000000 -0.000000 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -86.1600484323 eV
energy without entropy= -86.2702336608 energy(sigma->0) = -86.19677684
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
reached required accuracy - stopping structural energy minimisation
volume of typ 1: 59.8 %
total charge
# of ion s p d tot
------------------------------------------
1 0.330 0.232 8.915 9.477
2 0.330 0.232 8.915 9.477
3 0.330 0.232 8.915 9.477
4 0.330 0.232 8.915 9.477
5 0.330 0.232 8.915 9.477
6 0.330 0.232 8.915 9.477
7 0.330 0.232 8.915 9.477
8 0.330 0.232 8.915 9.477
9 0.330 0.232 8.915 9.477
10 0.330 0.232 8.915 9.477
11 0.330 0.232 8.915 9.477
12 0.330 0.232 8.915 9.477
13 0.330 0.232 8.915 9.477
14 0.330 0.232 8.915 9.477
15 0.330 0.232 8.915 9.477
16 0.330 0.232 8.915 9.477
17 0.330 0.232 8.915 9.477
18 0.330 0.232 8.915 9.477
19 0.330 0.232 8.915 9.477
20 0.330 0.232 8.915 9.477
21 0.330 0.232 8.915 9.477
22 0.330 0.232 8.915 9.477
23 0.330 0.232 8.915 9.477
24 0.330 0.232 8.915 9.477
25 0.330 0.232 8.915 9.477
26 0.330 0.232 8.915 9.477
27 0.330 0.232 8.915 9.477
28 0.330 0.232 8.915 9.477
29 0.330 0.232 8.915 9.477
30 0.330 0.232 8.915 9.477
31 0.330 0.232 8.915 9.477
32 0.330 0.232 8.915 9.477
--------------------------------------------------
tot 10.57 7.41 285.27 303.25
total amount of memory used by VASP MPI-rank0 40528. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 5396. kBytes
fftplans : 427. kBytes
grid : 1728. kBytes
one-center: 497. kBytes
wavefun : 2480. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 17.559
User time (sec): 17.169
System time (sec): 0.390
Elapsed time (sec): 19.324
Maximum memory used (kb): 81204.
Average memory used (kb): N/A
Minor page faults: 30443
Major page faults: 149
Voluntary context switches: 726