./Stage_1/DFT OUTCAR.out output for 596: Bi2WO6_1_hb
Status:
finished
vasp.5.4.4.18Apr17-6-g9f103f2a35 (build May 12 2020 04:58:55) complex
MD_VERSION_INFO: Compiled 2020-05-12T11:58:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp-gpu5.4.4/13047/x86_64/src/src/build/std
from svn 13047
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.27 19:28:11
running on 64 total cores
distrk: each k-point on 64 cores, 1 groups
distr: one band on NCORES_PER_BAND= 1 cores, 64 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Bi_d 06Sep2000
POTCAR: PAW_PBE W 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE= 4 - approx SQRT( number of cores) |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient |
| on modern multi-core architectures or massively parallel machines. |
| Do your own testing !!!! |
| Unfortunately you need to use the default for GW and RPA calculations. |
| (for HF NCORE is supported but not extensively tested yet) |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Bi_d 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE W 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): |
| |
| You have a (more or less) 'large supercell' and for larger cells |
| it might be more efficient to use real space projection opertators |
| So try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.) |
| |
-----------------------------------------------------------------------------
PAW_PBE Bi_d 06Sep2000 :
energy of atom 1 EATOM=-1959.2045
kinetic energy error for atom= 0.0040 (will be added to EATOM!!)
PAW_PBE W 08Apr2002 :
energy of atom 2 EATOM= -204.6103
kinetic energy error for atom= 0.0014 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.0208 (will be added to EATOM!!)
POSCAR: Bi2WO6_1_hb
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.024 0.016 0.076- 30 2.22 31 2.28 32 2.34 26 2.46 29 2.51 28 2.53 3 3.72 3 3.72
4 3.76 4 3.76 2 3.77 2 3.77
2 0.976 0.516 0.924- 29 2.22 32 2.28 31 2.34 25 2.46 30 2.51 27 2.53 4 3.72 4 3.72
3 3.76 3 3.76 1 3.77 1 3.77
3 0.476 0.516 0.076- 32 2.22 29 2.28 30 2.34 28 2.46 31 2.51 26 2.53 1 3.72 1 3.72
2 3.76 2 3.76 4 3.77 4 3.77
4 0.524 0.016 0.924- 31 2.22 30 2.28 29 2.34 27 2.46 32 2.51 25 2.53 2 3.72 2 3.72
1 3.76 1 3.76 3 3.77 3 3.77
5 0.975 0.029 0.424- 35 2.22 34 2.28 33 2.34 13 2.47 15 2.51 36 2.51 7 3.72 7 3.72
8 3.76 8 3.76 6 3.77 6 3.77
6 0.025 0.529 0.576- 36 2.22 33 2.28 34 2.34 14 2.47 16 2.51 35 2.51 8 3.72 8 3.72
7 3.76 7 3.76 5 3.77 5 3.77
7 0.525 0.529 0.424- 33 2.22 36 2.28 35 2.34 15 2.47 13 2.51 34 2.51 5 3.72 5 3.72
6 3.76 6 3.76 8 3.77 8 3.77
8 0.475 0.029 0.576- 34 2.22 35 2.28 36 2.34 16 2.47 14 2.51 33 2.51 6 3.72 6 3.72
5 3.76 5 3.76 7 3.77 7 3.77
9 0.496 0.992 0.250- 23 1.81 19 1.82 15 1.89 28 1.89 17 2.18 21 2.19
10 0.504 0.492 0.750- 24 1.81 20 1.82 16 1.89 27 1.89 18 2.18 22 2.19
11 0.004 0.492 0.250- 21 1.81 17 1.82 13 1.89 26 1.89 19 2.18 23 2.19
12 0.996 0.992 0.750- 22 1.81 18 1.82 14 1.89 25 1.89 20 2.18 24 2.19
13 0.918 0.425 0.357- 11 1.89 5 2.47 7 2.51
14 0.082 0.925 0.643- 12 1.89 6 2.47 8 2.51
15 0.582 0.925 0.357- 9 1.89 7 2.47 5 2.51
16 0.418 0.425 0.643- 10 1.89 8 2.47 6 2.51
17 0.273 0.672 0.271- 11 1.82 9 2.18
18 0.727 0.172 0.729- 12 1.82 10 2.18
19 0.227 0.172 0.271- 9 1.82 11 2.18
20 0.773 0.672 0.729- 10 1.82 12 2.18
21 0.788 0.731 0.229- 11 1.81 9 2.19
22 0.212 0.231 0.771- 12 1.81 10 2.19
23 0.712 0.231 0.229- 9 1.81 11 2.19
24 0.288 0.731 0.771- 10 1.81 12 2.19
25 0.924 0.911 0.858- 12 1.89 2 2.46 4 2.53
26 0.076 0.411 0.142- 11 1.89 1 2.46 3 2.53
27 0.576 0.411 0.858- 10 1.89 4 2.46 2 2.53
28 0.424 0.911 0.142- 9 1.89 3 2.46 1 2.53
29 0.741 0.739 0.002- 2 2.22 3 2.28 4 2.34 1 2.51
30 0.259 0.239 0.998- 1 2.22 4 2.28 3 2.34 2 2.51
31 0.759 0.239 0.002- 4 2.22 1 2.28 2 2.34 3 2.51
32 0.241 0.739 0.998- 3 2.22 2 2.28 1 2.34 4 2.51
33 0.759 0.753 0.502- 7 2.22 6 2.28 5 2.34 8 2.51
34 0.241 0.253 0.498- 8 2.22 5 2.28 6 2.34 7 2.51
35 0.741 0.253 0.502- 5 2.22 8 2.28 7 2.34 6 2.51
36 0.259 0.753 0.498- 6 2.22 7 2.28 8 2.34 5 2.51
LATTYP: Found a simple orthorhombic cell.
ALAT = 5.5161652500
B/A-ratio = 1.0008145931
C/A-ratio = 3.0254883136
Lattice vectors:
A1 = ( 5.5161652500, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 5.5206586800, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 16.6890935000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 4 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
The point group associated with its full space group is C_2v.
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 4 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
The point group associated with its full space group is C_2v.
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 4 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The magnetic configuration has the point symmetry C_1 .
The point group associated with its full space group is C_2v.
Subroutine INISYM returns: Found 4 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Space group operators:
irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 -1.000000 180.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000
3 1.000000 180.000000 0.000000 1.000000 0.000000 0.000000 0.500000 0.000000
4 -1.000000 180.000000 1.000000 0.000000 0.000000 0.500000 0.500000 0.000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
0.333333 0.333333 0.000000 4.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.060428 0.000000 0.000000 2.000000
0.000000 0.060379 0.000000 2.000000
0.060428 0.060379 0.000000 4.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 192
number of dos NEDOS = 301 number of ions NIONS = 36
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 98304
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 88516
dimension x,y,z NGX = 32 NGY = 32 NGZ = 96
dimension x,y,z NGXF= 64 NGYF= 64 NGZF= 192
support grid NGXF= 128 NGYF= 128 NGZF= 384
ions per type = 8 4 24
NGX,Y,Z is equivalent to a cutoff of 9.64, 9.64, 9.56 a.u.
NGXF,Y,Z is equivalent to a cutoff of 19.29, 19.27, 19.13 a.u.
SYSTEM = Bi2WO6_1_hb
POSCAR = Bi2WO6_1_hb
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 = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 520.0 eV 38.22 Ry 6.18 a.u. 10.26 10.26 31.03*2*pi/ulx,y,z
ENINI = 520.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 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 =****** mass= -0.695E-27a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 208.98183.85 16.00
Ionic Valenz
ZVAL = 15.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.46 1.30 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 288.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 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 = 0.13E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 14.12 95.27
Fermi-wavevector in a.u.,A,eV,Ry = 1.354728 2.560064 24.970599 1.835287
Thomas-Fermi vector in A = 2.481875
Write flags
LWAVE = T write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = T write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
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
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 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)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 508.23
direct lattice vectors reciprocal lattice vectors
5.516165250 0.000000000 0.000000000 0.181285359 0.000000000 0.000000000
0.000000000 5.520658680 0.000000000 0.000000000 0.181137806 0.000000000
0.000000000 0.000000000 16.689093500 0.000000000 0.000000000 0.059919372
length of vectors
5.516165250 5.520658680 16.689093500 0.181285359 0.181137806 0.059919372
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.06042845 0.00000000 0.00000000 0.222
0.00000000 0.06037927 0.00000000 0.222
0.06042845 0.06037927 0.00000000 0.444
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.444
position of ions in fractional coordinates (direct lattice)
0.02421955 0.01571353 0.07637496
0.97578045 0.51571353 0.92362504
0.47578045 0.51571353 0.07637496
0.52421955 0.01571353 0.92362504
0.97547160 0.02916148 0.42354869
0.02452840 0.52916148 0.57645131
0.52452840 0.52916148 0.42354869
0.47547160 0.02916148 0.57645131
0.49566784 0.99178006 0.24982232
0.50433216 0.49178006 0.75017768
0.00433216 0.49178006 0.24982232
0.99566784 0.99178006 0.75017768
0.91819907 0.42535573 0.35692415
0.08180093 0.92535573 0.64307585
0.58180093 0.92535573 0.35692415
0.41819907 0.42535573 0.64307585
0.27291264 0.67238895 0.27082566
0.72708736 0.17238895 0.72917434
0.22708736 0.17238895 0.27082566
0.77291264 0.67238895 0.72917434
0.78829765 0.73130895 0.22912121
0.21170235 0.23130895 0.77087879
0.71170235 0.23130895 0.22912121
0.28829765 0.73130895 0.77087879
0.92421944 0.91088329 0.85760333
0.07578056 0.41088329 0.14239667
0.57578056 0.41088329 0.85760333
0.42421944 0.91088329 0.14239667
0.74102221 0.73897949 0.00205425
0.25897779 0.23897949 0.99794575
0.75897779 0.23897949 0.00205425
0.24102221 0.73897949 0.99794575
0.75915617 0.75292853 0.50197967
0.24084383 0.25292853 0.49802033
0.74084383 0.25292853 0.50197967
0.25915617 0.75292853 0.49802033
position of ions in cartesian coordinates (Angst):
0.13359904 0.08674904 1.27462885
5.38256621 2.84707838 15.41446465
2.62448358 2.84707838 1.27462885
2.89168167 0.08674904 15.41446465
5.38086254 0.16099058 7.06864369
0.13530271 2.92131992 9.62044981
2.89338533 2.92131992 7.06864369
2.62277992 0.16099058 9.62044981
2.73418571 5.47527920 4.16930806
2.78197954 2.71494986 12.51978544
0.02389691 2.71494986 4.16930806
5.49226834 5.47527920 12.51978544
5.06493780 2.34824380 5.95674051
0.45122745 5.10857314 10.73235299
3.20931007 5.10857314 5.95674051
2.30685518 2.34824380 10.73235299
1.50543122 3.71202989 4.51983476
4.01073403 0.95170055 12.16925874
1.25265140 0.95170055 4.51983476
4.26351385 3.71202989 12.16925874
4.34838010 4.03730710 3.82382530
1.16778515 1.27697776 12.86526820
3.92586777 1.27697776 3.82382530
1.59029748 4.03730710 12.86526820
5.09814716 5.02867574 14.31262216
0.41801809 2.26834640 2.37647134
3.17610072 2.26834640 14.31262216
2.34006453 5.02867574 2.37647134
4.08760096 4.07965354 0.03428357
1.42856429 1.31932420 16.65480993
4.18664691 1.31932420 0.03428357
1.32951834 4.07965354 16.65480993
4.18763088 4.15666142 8.37758565
1.32853437 1.39633208 8.31150785
4.08661699 1.39633208 8.37758565
1.42954826 4.15666142 8.31150785
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 13703
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 13672
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 13668
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 13698
maximum and minimum number of plane-waves per node : 13703 13668
maximum number of plane-waves: 13703
maximum index in each direction:
IXMAX= 10 IYMAX= 10 IZMAX= 31
IXMIN= -10 IYMIN= -10 IZMIN= -31
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 42 to avoid them
WARNING: aliasing errors must be expected set NGY to 42 to avoid them
WARNING: aliasing errors must be expected set NGZ to 126 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 79496. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 31703. kBytes
fftplans : 2232. kBytes
grid : 8987. kBytes
one-center: 1119. kBytes
wavefun : 5455. kBytes
INWAV: cpu time 0.0000: real time 0.0003
Broyden mixing: mesh for mixing (old mesh)
NGX = 21 NGY = 21 NGZ = 63
(NGX = 64 NGY = 64 NGZ =192)
gives a total of 27783 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 288.0000000 magnetization 36.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 2345 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.222
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
FEWALD: cpu time 0.0028: real time 0.0040
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.1116: real time 0.1184
SETDIJ: cpu time 0.1909: real time 0.1922
EDDAV: cpu time 12.8544: real time 12.9359
--------------------------------------------
LOOP: cpu time 13.1599: real time 13.2497
eigenvalue-minimisations : 3072
total energy-change (2. order) : 0.3013121E+04 (-0.1525521E+05)
number of electron 288.0000000 magnetization 36.0000000
augmentation part 288.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1108.26457956
Ewald energy TEWEN = -20534.67687663
-Hartree energ DENC = -6918.58324815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 864.59527587
PAW double counting = 22683.20723928 -22253.03658884
entropy T*S EENTRO = -0.01264633
eigenvalues EBANDS = 1194.73225264
atomic energy EATOM = 26868.63125038
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3013.12123780 eV
energy without entropy = 3013.13388413 energy(sigma->0) = 3013.12756097
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 13.9931: real time 14.0999
--------------------------------------------
LOOP: cpu time 13.9924: real time 14.0993
eigenvalue-minimisations : 3392
total energy-change (2. order) :-0.2982216E+04 (-0.2866747E+04)
number of electron 288.0000000 magnetization 36.0000000
augmentation part 288.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1108.26457956
Ewald energy TEWEN = -20534.67687663
-Hartree energ DENC = -6918.58324815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 864.59527587
PAW double counting = 22683.20723928 -22253.03658884
entropy T*S EENTRO = -0.00000003
eigenvalues EBANDS = -1787.49681104
atomic energy EATOM = 26868.63125038
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 30.90482041 eV
energy without entropy = 30.90482044 energy(sigma->0) = 30.90482043
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 17.1382: real time 17.2659
--------------------------------------------
LOOP: cpu time 17.1373: real time 17.2650
eigenvalue-minimisations : 4096
total energy-change (2. order) :-0.3341589E+03 (-0.3310116E+03)
number of electron 288.0000000 magnetization 36.0000000
augmentation part 288.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1108.26457956
Ewald energy TEWEN = -20534.67687663
-Hartree energ DENC = -6918.58324815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 864.59527587
PAW double counting = 22683.20723928 -22253.03658884
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2121.65573902
atomic energy EATOM = 26868.63125038
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -303.25410753 eV
energy without entropy = -303.25410753 energy(sigma->0) = -303.25410753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 14.7673: real time 14.7970
--------------------------------------------
LOOP: cpu time 14.7674: real time 14.7971
eigenvalue-minimisations : 3520
total energy-change (2. order) :-0.8690336E+01 (-0.8685072E+01)
number of electron 288.0000000 magnetization 36.0000000
augmentation part 288.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1108.26457956
Ewald energy TEWEN = -20534.67687663
-Hartree energ DENC = -6918.58324815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 864.59527587
PAW double counting = 22683.20723928 -22253.03658884
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2130.34607481
atomic energy EATOM = 26868.63125038
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -311.94444333 eV
energy without entropy = -311.94444333 energy(sigma->0) = -311.94444333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 18.7739: real time 18.8097
CHARGE: cpu time 0.4768: real time 0.4780
MIXING: cpu time 0.0077: real time 0.0078
--------------------------------------------
LOOP: cpu time 19.2568: real time 19.2939
eigenvalue-minimisations : 4544
total energy-change (2. order) :-0.2647583E+00 (-0.2647516E+00)
number of electron 288.0000007 magnetization 28.8492881
augmentation part 67.9187484 magnetization 29.3908244
Broyden mixing:
rms(total) = 0.11002E+02 rms(broyden)= 0.11001E+02
rms(prec ) = 0.11311E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1108.26457956
Ewald energy TEWEN = -20534.67687663
-Hartree energ DENC = -6918.58324815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 864.59527587
PAW double counting = 22683.20723928 -22253.03658884
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2130.61083311
atomic energy EATOM = 26868.63125038
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -312.20920163 eV
energy without entropy = -312.20920163 energy(sigma->0) = -312.20920163
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.0975: real time 0.0999
SETDIJ: cpu time 0.1658: real time 0.1661
EDDIAG: cpu time 1.0053: real time 1.0070
RMM-DIIS: cpu time 9.9270: real time 9.9435
ORTHCH: cpu time 0.2747: real time 0.2759
CHARGE: cpu time 0.4686: real time 0.4709
MIXING: cpu time 0.0075: real time 0.0075
--------------------------------------------
LOOP: cpu time 11.9464: real time 11.9706
eigenvalue-minimisations : 3565
total energy-change (2. order) : 0.8191038E+02 (-0.3075400E+02)
number of electron 288.0000007 magnetization 22.4225529
augmentation part 64.3977558 magnetization 21.1854808
Broyden mixing:
rms(total) = 0.35412E+01 rms(broyden)= 0.35405E+01
rms(prec ) = 0.36026E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1249
1.1249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1108.26457956
Ewald energy TEWEN = -20534.67687663
-Hartree energ DENC = -7329.27287500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 911.47606897
PAW double counting = 25530.17427918 -25086.13573631
entropy T*S EENTRO = -0.00000004
eigenvalues EBANDS = -1698.75951146
atomic energy EATOM = 26868.63125038
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -230.29882134 eV
energy without entropy = -230.29882130 energy(sigma->0) = -230.29882132
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.1062: real time 0.1096
SETDIJ: cpu time 0.1696: real time 0.1698
EDDIAG: cpu time 0.9993: real time 1.0012
RMM-DIIS: cpu time 11.5810: real time 11.6003
ORTHCH: cpu time 0.2977: real time 0.2983
CHARGE: cpu time 0.4774: real time 0.4815
MIXING: cpu time 0.0066: real time 0.0066
--------------------------------------------
LOOP: cpu time 13.6378: real time 13.6673
eigenvalue-minimisations : 4132
total energy-change (2. order) : 0.1013917E-01 (-0.1796498E+01)
number of electron 288.0000007 magnetization 14.1876614
augmentation part 64.5004553 magnetization 13.1674876
Broyden mixing:
rms(total) = 0.27747E+01 rms(broyden)= 0.27746E+01
rms(prec ) = 0.27958E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0882
1.5049 0.6715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1108.26457956
Ewald energy TEWEN = -20534.67687663
-Hartree energ DENC = -7262.93387397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 902.76323264
PAW double counting = 27566.16050751 -27118.48527036
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1760.01223131
atomic energy EATOM = 26868.63125038
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -230.28868217 eV
energy without entropy = -230.28868217 energy(sigma->0) = -230.28868217
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.1097: real time 0.1117
SETDIJ: cpu time 0.1493: real time 0.1495
EDDIAG: cpu time 1.0986: real time 1.1007
RMM-DIIS: cpu time 9.6037: real time 9.6189
ORTHCH: cpu time 0.3334: real time 0.3339
CHARGE: cpu time 0.5152: real time 0.5170
MIXING: cpu time 0.0084: real time 0.0084
--------------------------------------------
LOOP: cpu time 11.8182: real time 11.8401
eigenvalue-minimisations : 3502
total energy-change (2. order) :-0.1581151E+02 (-0.1247657E+01)
number of electron 288.0000007 magnetization 9.9586163
augmentation part 64.2870547 magnetization 9.2219214
Broyden mixing:
rms(total) = 0.96013E+00 rms(broyden)= 0.96011E+00
rms(prec ) = 0.96462E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3287
2.4271 0.9328 0.6262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1108.26457956
Ewald energy TEWEN = -20534.67687663
-Hartree energ DENC = -7296.64943586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 898.79372619
PAW double counting = 30169.68120944 -29719.62680468
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1740.51784025
atomic energy EATOM = 26868.63125038
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -246.10019184 eV
energy without entropy = -246.10019184 energy(sigma->0) = -246.10019184
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.1338: real time 0.1394
SETDIJ: cpu time 0.1623: real time 0.1625
EDDIAG: cpu time 1.0866: real time 1.0886
RMM-DIIS: cpu time 10.3182: real time 10.3750
ORTHCH: cpu time 0.2752: real time 0.2761
CHARGE: cpu time 0.4746: real time 0.4770
MIXING: cpu time 0.0061: real time 0.0061
--------------------------------------------
LOOP: cpu time 12.4567: real time 12.5246
eigenvalue-minimisations : 3713
total energy-change (2. order) :-0.1015045E+02 (-0.1100484E+01)
number of electron 288.0000007 magnetization 7.4886310
augmentation part 64.2108436 magnetization 6.9985165
Broyden mixing:
rms(total) = 0.52339E+00 rms(broyden)= 0.52337E+00
rms(prec ) = 0.53046E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3062
2.4953 1.3305 0.7749 0.6240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1108.26457956
Ewald energy TEWEN = -20534.67687663
-Hartree energ DENC = -7294.37039099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 895.15906726
PAW double counting = 30885.81381075 -30435.60189909
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1749.47018097
atomic energy EATOM = 26868.63125038
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.25063972 eV
energy without entropy = -256.25063972 energy(sigma->0) = -256.25063972
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.1091: real time 0.1114
SETDIJ: cpu time 0.1670: real time 0.1673
EDDIAG: cpu time 1.0091: real time 1.0109
RMM-DIIS: cpu time 10.2209: real time 10.2377
ORTHCH: cpu time 0.2648: real time 0.2654
CHARGE: cpu time 0.4595: real time 0.4617
MIXING: cpu time 0.0080: real time 0.0080
--------------------------------------------
LOOP: cpu time 12.2385: real time 12.2624
eigenvalue-minimisations : 3648
total energy-change (2. order) :-0.5426059E+01 (-0.9296821E+00)
number of electron 288.0000007 magnetization 2.3612439
augmentation part 64.2947211 magnetization 2.0625777
Broyden mixing:
rms(total) = 0.34990E+00 rms(broyden)= 0.34987E+00
rms(prec ) = 0.35495E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5257
2.7772 2.4467 1.0105 0.7609 0.6333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1108.26457956
Ewald energy TEWEN = -20534.67687663
-Hartree energ DENC = -7271.06121592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 891.80514946
PAW double counting = 30635.89379992 -30186.39795615
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1774.13542957
atomic energy EATOM = 26868.63125038
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -261.67669893 eV
energy without entropy = -261.67669893 energy(sigma->0) = -261.67669893
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.1093: real time 0.1097
SETDIJ: cpu time 0.1654: real time 0.1657
EDDIAG: cpu time 1.0499: real time 1.0517
RMM-DIIS: cpu time 10.7750: real time 10.7927
ORTHCH: cpu time 0.2989: real time 0.2994
CHARGE: cpu time 0.4891: real time 0.4941
MIXING: cpu time 0.0064: real time 0.0064
--------------------------------------------
LOOP: cpu time 12.8941: real time 12.9197
eigenvalue-minimisations : 3856
total energy-change (2. order) :-0.1299706E+01 (-0.3236445E+00)
number of electron 288.0000007 magnetization 1.1432736
augmentation part 64.4374809 magnetization 1.0697148
Broyden mixing:
rms(total) = 0.20377E+00 rms(broyden)= 0.20370E+00
rms(prec ) = 0.21301E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5312
3.3085 2.6729 1.1968 0.7768 0.6159 0.6159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1108.26457956
Ewald energy TEWEN = -20534.67687663
-Hartree energ DENC = -7238.02334081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 889.22960670
PAW double counting = 30368.38845383 -29918.49745187
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1806.29262583
atomic energy EATOM = 26868.63125038
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -262.97640467 eV
energy without entropy = -262.97640467 energy(sigma->0) = -262.97640467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.0957: real time 0.0975
SETDIJ: cpu time 0.1628: real time 0.1631
EDDIAG: cpu time 1.0046: real time 1.0064
RMM-DIIS: cpu time 12.0797: real time 12.0998
ORTHCH: cpu time 0.2868: real time 0.2874
CHARGE: cpu time 0.4763: real time 0.4786
MIXING: cpu time 0.0122: real time 0.0122
--------------------------------------------
LOOP: cpu time 14.1182: real time 14.1449
eigenvalue-minimisations : 4222
total energy-change (2. order) :-0.4225903E-01 (-0.2464355E-01)
number of electron 288.0000007 magnetization 0.3956388
augmentation part 64.3845608 magnetization 0.3569677
Broyden mixing:
rms(total) = 0.92885E-01 rms(broyden)= 0.92870E-01
rms(prec ) = 0.99792E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6301
4.4102 2.6502 1.1357 1.1357 0.6715 0.6715 0.7356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1108.26457956
Ewald energy TEWEN = -20534.67687663
-Hartree energ DENC = -7239.90414952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 889.34372445
PAW double counting = 30288.52858262 -29837.92527414
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1805.28050044
atomic energy EATOM = 26868.63125038
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -263.01866370 eV
energy without entropy = -263.01866370 energy(sigma->0) = -263.01866370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.1011: real time 0.1014
SETDIJ: cpu time 0.1658: real time 0.1662
EDDIAG: cpu time 1.0145: real time 1.0163
RMM-DIIS: cpu time 10.6499: real time 10.7074
ORTHCH: cpu time 0.2907: real time 0.2912
CHARGE: cpu time 0.4612: real time 0.4680
MIXING: cpu time 0.0074: real time 0.0074
--------------------------------------------
LOOP: cpu time 12.6907: real time 12.7580
eigenvalue-minimisations : 3791
total energy-change (2. order) :-0.1400242E-01 (-0.6483356E-02)
number of electron 288.0000007 magnetization 0.0979946
augmentation part 64.3531486 magnetization 0.0868686
Broyden mixing:
rms(total) = 0.41254E-01 rms(broyden)= 0.41245E-01
rms(prec ) = 0.43874E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6051
4.8002 2.4834 1.4559 1.2402 0.8403 0.6433 0.6433 0.7340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1108.26457956
Ewald energy TEWEN = -20534.67687663
-Hartree energ DENC = -7243.95037448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 889.50569023
PAW double counting = 30282.42387356 -29831.56957026
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1801.66123849
atomic energy EATOM = 26868.63125038
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -263.03266613 eV
energy without entropy = -263.03266613 energy(sigma->0) = -263.03266613
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.1073: real time 0.1112
SETDIJ: cpu time 0.1596: real time 0.1599
EDDIAG: cpu time 1.0052: real time 1.0070
RMM-DIIS: cpu time 11.4162: real time 11.4342
ORTHCH: cpu time 0.2794: real time 0.2800
CHARGE: cpu time 0.4714: real time 0.4734
MIXING: cpu time 0.0066: real time 0.0066
--------------------------------------------
LOOP: cpu time 13.4457: real time 13.4724
eigenvalue-minimisations : 3945
total energy-change (2. order) :-0.1525361E-02 (-0.1354673E-02)
number of electron 288.0000007 magnetization 0.0265970
augmentation part 64.3419212 magnetization 0.0229305
Broyden mixing:
rms(total) = 0.13585E-01 rms(broyden)= 0.13579E-01
rms(prec ) = 0.14891E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5625
4.9437 2.2022 1.8790 1.1905 1.0947 0.7840 0.6699 0.6490 0.6490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1108.26457956
Ewald energy TEWEN = -20534.67687663
-Hartree energ DENC = -7247.02220423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 889.66560500
PAW double counting = 30348.46289733 -29897.60148442
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1798.75795849
atomic energy EATOM = 26868.63125038
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -263.03419149 eV
energy without entropy = -263.03419149 energy(sigma->0) = -263.03419149
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.1050: real time 0.1063
SETDIJ: cpu time 0.1630: real time 0.1632
EDDIAG: cpu time 1.0049: real time 1.0070
RMM-DIIS: cpu time 12.4539: real time 12.4742
ORTHCH: cpu time 0.2962: real time 0.2970
CHARGE: cpu time 0.4701: real time 0.4723
MIXING: cpu time 0.0072: real time 0.0072
--------------------------------------------
LOOP: cpu time 14.5003: real time 14.5272
eigenvalue-minimisations : 4254
total energy-change (2. order) :-0.1246132E-03 (-0.1736337E-03)
number of electron 288.0000007 magnetization 0.0064560
augmentation part 64.3404480 magnetization 0.0055626
Broyden mixing:
rms(total) = 0.82417E-02 rms(broyden)= 0.82395E-02
rms(prec ) = 0.88836E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5575
4.9973 2.1801 2.1801 1.5495 0.9791 0.9791 0.7178 0.7178 0.6370 0.6370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1108.26457956
Ewald energy TEWEN = -20534.67687663
-Hartree energ DENC = -7247.73429476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 889.70178292
PAW double counting = 30368.07030776 -29917.26615975
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1798.02490559
atomic energy EATOM = 26868.63125038
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -263.03431610 eV
energy without entropy = -263.03431610 energy(sigma->0) = -263.03431610
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.1018: real time 0.1022
SETDIJ: cpu time 0.1646: real time 0.1650
EDDIAG: cpu time 1.0181: real time 1.0199
RMM-DIIS: cpu time 10.1058: real time 10.1581
ORTHCH: cpu time 0.2765: real time 0.2772
CHARGE: cpu time 0.4665: real time 0.4687
MIXING: cpu time 0.0073: real time 0.0073
--------------------------------------------
LOOP: cpu time 12.1406: real time 12.1984
eigenvalue-minimisations : 3723
total energy-change (2. order) :-0.2117886E-03 (-0.4459370E-04)
number of electron 288.0000007 magnetization 0.0021149
augmentation part 64.3398829 magnetization 0.0022606
Broyden mixing:
rms(total) = 0.30485E-02 rms(broyden)= 0.30448E-02
rms(prec ) = 0.32863E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5475
5.0190 2.3606 2.3606 1.6362 1.0813 1.0813 0.8013 0.7527 0.6370 0.6370
0.6550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1108.26457956
Ewald energy TEWEN = -20534.67687663
-Hartree energ DENC = -7248.25252722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 889.72134769
PAW double counting = 30374.22389222 -29923.48171474
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1797.46447915
atomic energy EATOM = 26868.63125038
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -263.03452789 eV
energy without entropy = -263.03452789 energy(sigma->0) = -263.03452789
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.1050: real time 0.1068
SETDIJ: cpu time 0.1584: real time 0.1641
EDDIAG: cpu time 1.0117: real time 1.0149
RMM-DIIS: cpu time 9.5221: real time 9.5769
ORTHCH: cpu time 0.2679: real time 0.2695
CHARGE: cpu time 0.4659: real time 0.4716
MIXING: cpu time 0.0076: real time 0.0076
--------------------------------------------
LOOP: cpu time 11.5386: real time 11.6114
eigenvalue-minimisations : 3304
total energy-change (2. order) :-0.5169037E-04 (-0.1232536E-04)
number of electron 288.0000007 magnetization 0.0000758
augmentation part 64.3397126 magnetization -0.0001643
Broyden mixing:
rms(total) = 0.12828E-02 rms(broyden)= 0.12749E-02
rms(prec ) = 0.13671E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5405
5.0316 2.2935 2.2935 2.1394 1.3109 1.0171 1.0171 0.7343 0.7343 0.6369
0.6369 0.6401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1108.26457956
Ewald energy TEWEN = -20534.67687663
-Hartree energ DENC = -7248.44481225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 889.73192943
PAW double counting = 30376.43510691 -29925.71438863
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1797.26136835
atomic energy EATOM = 26868.63125038
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -263.03457958 eV
energy without entropy = -263.03457958 energy(sigma->0) = -263.03457958
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.0953: real time 0.0973
SETDIJ: cpu time 0.1636: real time 0.1639
EDDIAG: cpu time 1.0043: real time 1.0075
RMM-DIIS: cpu time 7.9057: real time 7.9476
ORTHCH: cpu time 0.2691: real time 0.2695
--------------------------------------------
LOOP: cpu time 9.4403: real time 9.4883
eigenvalue-minimisations : 2686
total energy-change (2. order) :-0.4584024E-05 (-0.1512106E-05)
number of electron 288.0000007 magnetization 0.0000758
augmentation part 64.3397126 magnetization -0.0001643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1108.26457956
Ewald energy TEWEN = -20534.67687663
-Hartree energ DENC = -7248.39738391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 889.73002997
PAW double counting = 30375.68877527 -29924.96901965
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1797.30593916
atomic energy EATOM = 26868.63125038
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -263.03458416 eV
energy without entropy = -263.03458416 energy(sigma->0) = -263.03458416
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0856 1.1823 0.7215
(the norm of the test charge is 1.0000)
1-105.4074 2-105.4074 3-105.4074 4-105.4074 5-105.3713
6-105.3713 7-105.3713 8-105.3713 9 -42.0630 10 -42.0630
11 -42.0630 12 -42.0630 13 -69.4571 14 -69.4571 15 -69.4571
16 -69.4571 17 -70.0806 18 -70.0806 19 -70.0806 20 -70.0806
21 -70.1362 22 -70.1362 23 -70.1362 24 -70.1362 25 -69.4276
26 -69.4276 27 -69.4276 28 -69.4276 29 -69.4710 30 -69.4710
31 -69.4710 32 -69.4710 33 -69.4300 34 -69.4300 35 -69.4300
36 -69.4300
E-fermi : 4.7238 XC(G=0): -10.6827 alpha+bet :-11.5096
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -17.4804 1.00000
2 -17.4791 1.00000
3 -17.4722 1.00000
4 -17.4469 1.00000
5 -17.4402 1.00000
6 -17.4390 1.00000
7 -17.2896 1.00000
8 -17.2842 1.00000
9 -17.2815 1.00000
10 -17.2797 1.00000
11 -17.2653 1.00000
12 -17.2562 1.00000
13 -17.2540 1.00000
14 -17.2532 1.00000
15 -17.2528 1.00000
16 -17.2462 1.00000
17 -17.2419 1.00000
18 -17.2308 1.00000
19 -17.2305 1.00000
20 -17.2236 1.00000
21 -17.2234 1.00000
22 -17.2175 1.00000
23 -17.2172 1.00000
24 -17.2119 1.00000
25 -17.2110 1.00000
26 -17.2057 1.00000
27 -17.1958 1.00000
28 -17.1937 1.00000
29 -17.1913 1.00000
30 -17.1885 1.00000
31 -17.1869 1.00000
32 -17.1850 1.00000
33 -17.1802 1.00000
34 -17.1767 1.00000
35 -17.1732 1.00000
36 -17.1730 1.00000
37 -17.1594 1.00000
38 -17.1576 1.00000
39 -17.1530 1.00000
40 -17.1517 1.00000
41 -14.0070 1.00000
42 -13.8706 1.00000
43 -13.7519 1.00000
44 -13.6044 1.00000
45 -13.0633 1.00000
46 -13.0628 1.00000
47 -12.6911 1.00000
48 -12.6670 1.00000
49 -12.5830 1.00000
50 -12.4707 1.00000
51 -12.4662 1.00000
52 -12.4395 1.00000
53 -12.3411 1.00000
54 -12.3366 1.00000
55 -12.3063 1.00000
56 -12.2512 1.00000
57 -11.9961 1.00000
58 -11.9884 1.00000
59 -11.9039 1.00000
60 -11.8258 1.00000
61 -11.7493 1.00000
62 -11.6046 1.00000
63 -11.3149 1.00000
64 -11.2777 1.00000
65 -5.3132 1.00000
66 -5.2770 1.00000
67 -5.1886 1.00000
68 -5.1632 1.00000
69 -5.0776 1.00000
70 -4.9209 1.00000
71 -2.9033 1.00000
72 -2.6675 1.00000
73 -1.8723 1.00000
74 -1.8648 1.00000
75 -1.8512 1.00000
76 -1.8490 1.00000
77 -0.9839 1.00000
78 -0.9671 1.00000
79 -0.7834 1.00000
80 -0.6232 1.00000
81 -0.5670 1.00000
82 -0.5585 1.00000
83 -0.3669 1.00000
84 -0.1150 1.00000
85 0.0442 1.00000
86 0.1694 1.00000
87 0.1904 1.00000
88 0.2590 1.00000
89 0.2599 1.00000
90 0.4239 1.00000
91 0.5924 1.00000
92 0.7042 1.00000
93 0.8665 1.00000
94 1.0356 1.00000
95 1.0868 1.00000
96 1.1560 1.00000
97 1.2722 1.00000
98 1.2839 1.00000
99 1.2900 1.00000
100 1.3287 1.00000
101 1.3790 1.00000
102 1.4586 1.00000
103 1.5070 1.00000
104 1.5162 1.00000
105 1.5736 1.00000
106 1.8451 1.00000
107 1.9482 1.00000
108 1.9602 1.00000
109 2.0637 1.00000
110 2.0930 1.00000
111 2.1097 1.00000
112 2.2477 1.00000
113 2.2813 1.00000
114 2.4431 1.00000
115 2.4534 1.00000
116 2.5649 1.00000
117 2.7402 1.00000
118 2.8384 1.00000
119 2.8417 1.00000
120 2.9961 1.00000
121 3.0239 1.00000
122 3.0883 1.00000
123 3.1260 1.00000
124 3.1708 1.00000
125 3.2391 1.00000
126 3.3027 1.00000
127 3.3291 1.00000
128 3.4461 1.00000
129 3.4508 1.00000
130 3.4709 1.00000
131 3.5117 1.00000
132 3.6598 1.00000
133 3.7243 1.00000
134 3.7311 1.00000
135 3.7989 1.00000
136 3.8726 1.00000
137 3.8759 1.00000
138 3.9189 1.00000
139 3.9566 1.00000
140 3.9956 1.00000
141 4.0022 1.00000
142 4.0650 1.00000
143 4.2678 1.00000
144 4.4885 1.00000
145 6.4634 0.00000
146 6.4872 0.00000
147 7.3561 0.00000
148 7.5400 0.00000
149 7.5698 0.00000
150 7.6156 0.00000
151 7.8554 0.00000
152 7.8671 0.00000
153 8.0710 0.00000
154 8.1088 0.00000
155 8.1871 0.00000
156 8.2591 0.00000
157 8.3959 0.00000
158 8.4314 0.00000
159 8.5565 0.00000
160 8.8282 0.00000
161 8.8343 0.00000
162 9.0991 0.00000
163 9.1073 0.00000
164 9.3709 0.00000
165 9.7311 0.00000
166 9.8039 0.00000
167 9.8782 0.00000
168 9.9979 0.00000
169 10.0474 0.00000
170 10.2411 0.00000
171 10.5872 0.00000
172 10.9208 0.00000
173 11.1182 0.00000
174 11.1225 0.00000
175 11.1346 0.00000
176 11.1487 0.00000
177 11.2054 0.00000
178 11.2645 0.00000
179 11.4237 0.00000
180 11.5909 0.00000
181 11.6679 0.00000
182 11.7338 0.00000
183 11.7511 0.00000
184 12.0187 0.00000
185 13.1270 0.00000
186 13.1798 0.00000
187 13.5915 0.00000
188 13.9434 0.00000
189 13.9439 0.00000
190 14.0360 0.00000
191 14.6756 0.00000
192 14.7068 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -17.4632 1.00000
2 -17.4606 1.00000
3 -17.4308 1.00000
4 -17.4295 1.00000
5 -17.4272 1.00000
6 -17.3927 1.00000
7 -17.3227 1.00000
8 -17.2891 1.00000
9 -17.2878 1.00000
10 -17.2746 1.00000
11 -17.2702 1.00000
12 -17.2644 1.00000
13 -17.2557 1.00000
14 -17.2532 1.00000
15 -17.2529 1.00000
16 -17.2416 1.00000
17 -17.2374 1.00000
18 -17.2367 1.00000
19 -17.2314 1.00000
20 -17.2285 1.00000
21 -17.2282 1.00000
22 -17.2186 1.00000
23 -17.2168 1.00000
24 -17.2167 1.00000
25 -17.2152 1.00000
26 -17.2117 1.00000
27 -17.2041 1.00000
28 -17.2041 1.00000
29 -17.1998 1.00000
30 -17.1990 1.00000
31 -17.1950 1.00000
32 -17.1919 1.00000
33 -17.1912 1.00000
34 -17.1847 1.00000
35 -17.1808 1.00000
36 -17.1788 1.00000
37 -17.1698 1.00000
38 -17.1664 1.00000
39 -17.1609 1.00000
40 -17.1582 1.00000
41 -13.6983 1.00000
42 -13.5305 1.00000
43 -13.4936 1.00000
44 -13.3144 1.00000
45 -13.0188 1.00000
46 -12.9381 1.00000
47 -12.9238 1.00000
48 -12.8904 1.00000
49 -12.8151 1.00000
50 -12.6976 1.00000
51 -12.6327 1.00000
52 -12.5925 1.00000
53 -12.4090 1.00000
54 -12.3843 1.00000
55 -12.3760 1.00000
56 -12.2514 1.00000
57 -12.0818 1.00000
58 -11.9438 1.00000
59 -11.9152 1.00000
60 -11.7788 1.00000
61 -11.7284 1.00000
62 -11.6441 1.00000
63 -11.5150 1.00000
64 -11.4791 1.00000
65 -5.1705 1.00000
66 -5.1471 1.00000
67 -5.1376 1.00000
68 -5.0856 1.00000
69 -4.5148 1.00000
70 -4.4834 1.00000
71 -3.3537 1.00000
72 -3.2708 1.00000
73 -1.3988 1.00000
74 -1.3980 1.00000
75 -1.1874 1.00000
76 -1.1699 1.00000
77 -0.7171 1.00000
78 -0.6688 1.00000
79 -0.6486 1.00000
80 -0.4464 1.00000
81 -0.3132 1.00000
82 -0.2636 1.00000
83 -0.1841 1.00000
84 -0.1624 1.00000
85 -0.1315 1.00000
86 -0.0756 1.00000
87 -0.0549 1.00000
88 0.0105 1.00000
89 0.1789 1.00000
90 0.2735 1.00000
91 0.2818 1.00000
92 0.3626 1.00000
93 0.4947 1.00000
94 0.5454 1.00000
95 0.5721 1.00000
96 0.6278 1.00000
97 0.7609 1.00000
98 0.9165 1.00000
99 1.0951 1.00000
100 1.2255 1.00000
101 1.2977 1.00000
102 1.3436 1.00000
103 1.3969 1.00000
104 1.4508 1.00000
105 1.5222 1.00000
106 1.6570 1.00000
107 1.9640 1.00000
108 1.9952 1.00000
109 2.0842 1.00000
110 2.1733 1.00000
111 2.3516 1.00000
112 2.4547 1.00000
113 2.5856 1.00000
114 2.6448 1.00000
115 2.6609 1.00000
116 2.6779 1.00000
117 2.7331 1.00000
118 2.7668 1.00000
119 2.8522 1.00000
120 2.9458 1.00000
121 3.0634 1.00000
122 3.1087 1.00000
123 3.1581 1.00000
124 3.1604 1.00000
125 3.1688 1.00000
126 3.1821 1.00000
127 3.2168 1.00000
128 3.2300 1.00000
129 3.3926 1.00000
130 3.4279 1.00000
131 3.5062 1.00000
132 3.5500 1.00000
133 3.6265 1.00000
134 3.6321 1.00000
135 3.7115 1.00000
136 3.7559 1.00000
137 3.7824 1.00000
138 3.8887 1.00000
139 3.9538 1.00000
140 3.9567 1.00000
141 4.0508 1.00000
142 4.0907 1.00000
143 4.1376 1.00000
144 4.3534 1.00000
145 6.7894 0.00000
146 6.8629 0.00000
147 7.4337 0.00000
148 7.5334 0.00000
149 7.6604 0.00000
150 7.8748 0.00000
151 7.9658 0.00000
152 8.1571 0.00000
153 8.2478 0.00000
154 8.2541 0.00000
155 8.2949 0.00000
156 8.3654 0.00000
157 8.6038 0.00000
158 8.6067 0.00000
159 8.7168 0.00000
160 9.1690 0.00000
161 9.2340 0.00000
162 9.2390 0.00000
163 9.3898 0.00000
164 9.4153 0.00000
165 9.6384 0.00000
166 9.7005 0.00000
167 10.1357 0.00000
168 10.2355 0.00000
169 10.3299 0.00000
170 10.4028 0.00000
171 10.5645 0.00000
172 10.6217 0.00000
173 10.7178 0.00000
174 10.7558 0.00000
175 10.8474 0.00000
176 10.8791 0.00000
177 11.0551 0.00000
178 11.0669 0.00000
179 11.2169 0.00000
180 11.2566 0.00000
181 11.2799 0.00000
182 11.4676 0.00000
183 12.1582 0.00000
184 12.2881 0.00000
185 13.0870 0.00000
186 13.1119 0.00000
187 13.1855 0.00000
188 13.2516 0.00000
189 14.2702 0.00000
190 14.3337 0.00000
191 15.1481 0.00000
192 15.2954 0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -17.4710 1.00000
2 -17.4696 1.00000
3 -17.4344 1.00000
4 -17.4330 1.00000
5 -17.4215 1.00000
6 -17.3884 1.00000
7 -17.3065 1.00000
8 -17.2842 1.00000
9 -17.2771 1.00000
10 -17.2734 1.00000
11 -17.2706 1.00000
12 -17.2670 1.00000
13 -17.2546 1.00000
14 -17.2484 1.00000
15 -17.2443 1.00000
16 -17.2414 1.00000
17 -17.2414 1.00000
18 -17.2350 1.00000
19 -17.2344 1.00000
20 -17.2237 1.00000
21 -17.2232 1.00000
22 -17.2216 1.00000
23 -17.2202 1.00000
24 -17.2182 1.00000
25 -17.2122 1.00000
26 -17.2098 1.00000
27 -17.2094 1.00000
28 -17.2087 1.00000
29 -17.2062 1.00000
30 -17.2005 1.00000
31 -17.1939 1.00000
32 -17.1891 1.00000
33 -17.1871 1.00000
34 -17.1869 1.00000
35 -17.1810 1.00000
36 -17.1754 1.00000
37 -17.1742 1.00000
38 -17.1736 1.00000
39 -17.1657 1.00000
40 -17.1613 1.00000
41 -13.7001 1.00000
42 -13.5258 1.00000
43 -13.4891 1.00000
44 -13.3085 1.00000
45 -13.0332 1.00000
46 -12.9291 1.00000
47 -12.9274 1.00000
48 -12.9052 1.00000
49 -12.7325 1.00000
50 -12.6410 1.00000
51 -12.6320 1.00000
52 -12.6282 1.00000
53 -12.5836 1.00000
54 -12.3968 1.00000
55 -12.3672 1.00000
56 -12.1962 1.00000
57 -12.1745 1.00000
58 -11.8721 1.00000
59 -11.8392 1.00000
60 -11.8252 1.00000
61 -11.7228 1.00000
62 -11.6751 1.00000
63 -11.5017 1.00000
64 -11.4567 1.00000
65 -5.2663 1.00000
66 -5.2131 1.00000
67 -5.1498 1.00000
68 -5.0371 1.00000
69 -4.4941 1.00000
70 -4.4568 1.00000
71 -3.3734 1.00000
72 -3.2503 1.00000
73 -1.2284 1.00000
74 -1.2228 1.00000
75 -1.1554 1.00000
76 -1.1520 1.00000
77 -0.7380 1.00000
78 -0.5755 1.00000
79 -0.4885 1.00000
80 -0.4635 1.00000
81 -0.4607 1.00000
82 -0.3433 1.00000
83 -0.2890 1.00000
84 -0.2205 1.00000
85 -0.1582 1.00000
86 -0.0749 1.00000
87 -0.0164 1.00000
88 0.1798 1.00000
89 0.2452 1.00000
90 0.3323 1.00000
91 0.3687 1.00000
92 0.4017 1.00000
93 0.4664 1.00000
94 0.5776 1.00000
95 0.5793 1.00000
96 0.6562 1.00000
97 0.9369 1.00000
98 0.9446 1.00000
99 1.0552 1.00000
100 1.0965 1.00000
101 1.2068 1.00000
102 1.2141 1.00000
103 1.3538 1.00000
104 1.5162 1.00000
105 1.6413 1.00000
106 1.6867 1.00000
107 1.8679 1.00000
108 1.8737 1.00000
109 2.0964 1.00000
110 2.1799 1.00000
111 2.3406 1.00000
112 2.3636 1.00000
113 2.4533 1.00000
114 2.4851 1.00000
115 2.5470 1.00000
116 2.6180 1.00000
117 2.6411 1.00000
118 2.7337 1.00000
119 2.8442 1.00000
120 2.9573 1.00000
121 2.9815 1.00000
122 3.0092 1.00000
123 3.0295 1.00000
124 3.0528 1.00000
125 3.1551 1.00000
126 3.2085 1.00000
127 3.2173 1.00000
128 3.3518 1.00000
129 3.4910 1.00000
130 3.5127 1.00000
131 3.5188 1.00000
132 3.5738 1.00000
133 3.5760 1.00000
134 3.6303 1.00000
135 3.7224 1.00000
136 3.8017 1.00000
137 3.8203 1.00000
138 3.9213 1.00000
139 3.9384 1.00000
140 3.9919 1.00000
141 4.0051 1.00000
142 4.0343 1.00000
143 4.1782 1.00000
144 4.3974 1.00000
145 7.0311 0.00000
146 7.0683 0.00000
147 7.4299 0.00000
148 7.7089 0.00000
149 7.8351 0.00000
150 7.9899 0.00000
151 8.0085 0.00000
152 8.1035 0.00000
153 8.1633 0.00000
154 8.1917 0.00000
155 8.2531 0.00000
156 8.4350 0.00000
157 8.6494 0.00000
158 8.7479 0.00000
159 8.7940 0.00000
160 8.8115 0.00000
161 8.8674 0.00000
162 8.9699 0.00000
163 9.0850 0.00000
164 9.5390 0.00000
165 9.7313 0.00000
166 9.8325 0.00000
167 10.1066 0.00000
168 10.1534 0.00000
169 10.1898 0.00000
170 10.2587 0.00000
171 10.6195 0.00000
172 10.6644 0.00000
173 10.7360 0.00000
174 10.8176 0.00000
175 10.9654 0.00000
176 11.0042 0.00000
177 11.0513 0.00000
178 11.0986 0.00000
179 11.1286 0.00000
180 11.1379 0.00000
181 11.1747 0.00000
182 11.2773 0.00000
183 12.1638 0.00000
184 12.2379 0.00000
185 12.9944 0.00000
186 13.0058 0.00000
187 13.1979 0.00000
188 13.2217 0.00000
189 14.4101 0.00000
190 14.4829 0.00000
191 15.0675 0.00000
192 15.1832 0.00000
k-point 4 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -17.4544 1.00000
2 -17.4363 1.00000
3 -17.4282 1.00000
4 -17.4197 1.00000
5 -17.3993 1.00000
6 -17.3947 1.00000
7 -17.3567 1.00000
8 -17.3222 1.00000
9 -17.2838 1.00000
10 -17.2716 1.00000
11 -17.2686 1.00000
12 -17.2639 1.00000
13 -17.2586 1.00000
14 -17.2540 1.00000
15 -17.2524 1.00000
16 -17.2490 1.00000
17 -17.2482 1.00000
18 -17.2353 1.00000
19 -17.2348 1.00000
20 -17.2296 1.00000
21 -17.2280 1.00000
22 -17.2235 1.00000
23 -17.2196 1.00000
24 -17.2177 1.00000
25 -17.2162 1.00000
26 -17.2123 1.00000
27 -17.2079 1.00000
28 -17.2068 1.00000
29 -17.2025 1.00000
30 -17.2023 1.00000
31 -17.1950 1.00000
32 -17.1947 1.00000
33 -17.1943 1.00000
34 -17.1810 1.00000
35 -17.1729 1.00000
36 -17.1726 1.00000
37 -17.1687 1.00000
38 -17.1673 1.00000
39 -17.1611 1.00000
40 -17.1607 1.00000
41 -13.5243 1.00000
42 -13.4471 1.00000
43 -13.2381 1.00000
44 -13.2045 1.00000
45 -13.1899 1.00000
46 -13.1639 1.00000
47 -12.7797 1.00000
48 -12.7112 1.00000
49 -12.6893 1.00000
50 -12.6814 1.00000
51 -12.5991 1.00000
52 -12.5047 1.00000
53 -12.4603 1.00000
54 -12.4443 1.00000
55 -12.3208 1.00000
56 -12.3119 1.00000
57 -12.2446 1.00000
58 -12.1494 1.00000
59 -11.9626 1.00000
60 -11.8583 1.00000
61 -11.7774 1.00000
62 -11.7035 1.00000
63 -11.6822 1.00000
64 -11.6585 1.00000
65 -4.9849 1.00000
66 -4.9502 1.00000
67 -4.6765 1.00000
68 -4.6584 1.00000
69 -4.6464 1.00000
70 -4.6347 1.00000
71 -3.7739 1.00000
72 -3.7400 1.00000
73 -1.8958 1.00000
74 -1.8956 1.00000
75 -1.2563 1.00000
76 -1.2401 1.00000
77 -0.6612 1.00000
78 -0.6189 1.00000
79 -0.4227 1.00000
80 -0.3810 1.00000
81 -0.3725 1.00000
82 -0.3433 1.00000
83 -0.2163 1.00000
84 -0.0902 1.00000
85 -0.0835 1.00000
86 0.0342 1.00000
87 0.3798 1.00000
88 0.4527 1.00000
89 0.5346 1.00000
90 0.5705 1.00000
91 0.6387 1.00000
92 0.6919 1.00000
93 0.7565 1.00000
94 0.7605 1.00000
95 0.8490 1.00000
96 0.8613 1.00000
97 0.9347 1.00000
98 1.0785 1.00000
99 1.1185 1.00000
100 1.3031 1.00000
101 1.3375 1.00000
102 1.5357 1.00000
103 1.6548 1.00000
104 1.6799 1.00000
105 1.7087 1.00000
106 1.7290 1.00000
107 1.9784 1.00000
108 1.9846 1.00000
109 2.0389 1.00000
110 2.0815 1.00000
111 2.1992 1.00000
112 2.2558 1.00000
113 2.2583 1.00000
114 2.3144 1.00000
115 2.3598 1.00000
116 2.4150 1.00000
117 2.4534 1.00000
118 2.5403 1.00000
119 2.5494 1.00000
120 2.5933 1.00000
121 2.7327 1.00000
122 2.7847 1.00000
123 2.8305 1.00000
124 2.8497 1.00000
125 2.9136 1.00000
126 2.9377 1.00000
127 3.0863 1.00000
128 3.0893 1.00000
129 3.2112 1.00000
130 3.2662 1.00000
131 3.2758 1.00000
132 3.2999 1.00000
133 3.5371 1.00000
134 3.5792 1.00000
135 3.5906 1.00000
136 3.6631 1.00000
137 3.9030 1.00000
138 4.0218 1.00000
139 4.0744 1.00000
140 4.1483 1.00000
141 4.1804 1.00000
142 4.1976 1.00000
143 4.2641 1.00000
144 4.3486 1.00000
145 7.4010 0.00000
146 7.4147 0.00000
147 7.6003 0.00000
148 7.6336 0.00000
149 7.7638 0.00000
150 7.8315 0.00000
151 8.0447 0.00000
152 8.0786 0.00000
153 8.2765 0.00000
154 8.3452 0.00000
155 8.4440 0.00000
156 8.4953 0.00000
157 8.9641 0.00000
158 9.0107 0.00000
159 9.0220 0.00000
160 9.2681 0.00000
161 9.3282 0.00000
162 9.3773 0.00000
163 9.3792 0.00000
164 9.4595 0.00000
165 9.7019 0.00000
166 9.7050 0.00000
167 9.8929 0.00000
168 9.9761 0.00000
169 10.1542 0.00000
170 10.2503 0.00000
171 10.2758 0.00000
172 10.3352 0.00000
173 10.4807 0.00000
174 10.5784 0.00000
175 10.6400 0.00000
176 10.7080 0.00000
177 10.8559 0.00000
178 10.9983 0.00000
179 11.1286 0.00000
180 11.2045 0.00000
181 11.4009 0.00000
182 11.4804 0.00000
183 11.5540 0.00000
184 11.5911 0.00000
185 13.2583 0.00000
186 13.3250 0.00000
187 13.7383 0.00000
188 13.7837 0.00000
189 14.6185 0.00000
190 14.7044 0.00000
191 15.2309 0.00000
192 15.3233 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -17.4804 1.00000
2 -17.4791 1.00000
3 -17.4722 1.00000
4 -17.4468 1.00000
5 -17.4401 1.00000
6 -17.4390 1.00000
7 -17.2896 1.00000
8 -17.2842 1.00000
9 -17.2815 1.00000
10 -17.2797 1.00000
11 -17.2653 1.00000
12 -17.2561 1.00000
13 -17.2540 1.00000
14 -17.2532 1.00000
15 -17.2528 1.00000
16 -17.2462 1.00000
17 -17.2419 1.00000
18 -17.2308 1.00000
19 -17.2305 1.00000
20 -17.2236 1.00000
21 -17.2234 1.00000
22 -17.2175 1.00000
23 -17.2172 1.00000
24 -17.2118 1.00000
25 -17.2110 1.00000
26 -17.2057 1.00000
27 -17.1958 1.00000
28 -17.1937 1.00000
29 -17.1912 1.00000
30 -17.1885 1.00000
31 -17.1869 1.00000
32 -17.1850 1.00000
33 -17.1802 1.00000
34 -17.1767 1.00000
35 -17.1732 1.00000
36 -17.1730 1.00000
37 -17.1594 1.00000
38 -17.1576 1.00000
39 -17.1530 1.00000
40 -17.1517 1.00000
41 -14.0070 1.00000
42 -13.8707 1.00000
43 -13.7519 1.00000
44 -13.6044 1.00000
45 -13.0634 1.00000
46 -13.0629 1.00000
47 -12.6912 1.00000
48 -12.6670 1.00000
49 -12.5830 1.00000
50 -12.4707 1.00000
51 -12.4662 1.00000
52 -12.4395 1.00000
53 -12.3412 1.00000
54 -12.3366 1.00000
55 -12.3063 1.00000
56 -12.2512 1.00000
57 -11.9962 1.00000
58 -11.9885 1.00000
59 -11.9040 1.00000
60 -11.8259 1.00000
61 -11.7494 1.00000
62 -11.6047 1.00000
63 -11.3150 1.00000
64 -11.2777 1.00000
65 -5.3132 1.00000
66 -5.2770 1.00000
67 -5.1886 1.00000
68 -5.1631 1.00000
69 -5.0776 1.00000
70 -4.9209 1.00000
71 -2.9032 1.00000
72 -2.6675 1.00000
73 -1.8723 1.00000
74 -1.8648 1.00000
75 -1.8512 1.00000
76 -1.8490 1.00000
77 -0.9838 1.00000
78 -0.9671 1.00000
79 -0.7834 1.00000
80 -0.6232 1.00000
81 -0.5670 1.00000
82 -0.5585 1.00000
83 -0.3669 1.00000
84 -0.1150 1.00000
85 0.0442 1.00000
86 0.1694 1.00000
87 0.1904 1.00000
88 0.2590 1.00000
89 0.2599 1.00000
90 0.4239 1.00000
91 0.5924 1.00000
92 0.7042 1.00000
93 0.8665 1.00000
94 1.0356 1.00000
95 1.0868 1.00000
96 1.1560 1.00000
97 1.2722 1.00000
98 1.2839 1.00000
99 1.2900 1.00000
100 1.3287 1.00000
101 1.3790 1.00000
102 1.4586 1.00000
103 1.5070 1.00000
104 1.5163 1.00000
105 1.5736 1.00000
106 1.8451 1.00000
107 1.9482 1.00000
108 1.9602 1.00000
109 2.0638 1.00000
110 2.0930 1.00000
111 2.1097 1.00000
112 2.2477 1.00000
113 2.2812 1.00000
114 2.4431 1.00000
115 2.4534 1.00000
116 2.5649 1.00000
117 2.7401 1.00000
118 2.8383 1.00000
119 2.8417 1.00000
120 2.9961 1.00000
121 3.0239 1.00000
122 3.0882 1.00000
123 3.1260 1.00000
124 3.1708 1.00000
125 3.2391 1.00000
126 3.3027 1.00000
127 3.3290 1.00000
128 3.4461 1.00000
129 3.4508 1.00000
130 3.4709 1.00000
131 3.5116 1.00000
132 3.6598 1.00000
133 3.7243 1.00000
134 3.7311 1.00000
135 3.7989 1.00000
136 3.8726 1.00000
137 3.8758 1.00000
138 3.9189 1.00000
139 3.9565 1.00000
140 3.9955 1.00000
141 4.0022 1.00000
142 4.0650 1.00000
143 4.2678 1.00000
144 4.4885 1.00000
145 6.4634 0.00000
146 6.4872 0.00000
147 7.3561 0.00000
148 7.5400 0.00000
149 7.5698 0.00000
150 7.6156 0.00000
151 7.8554 0.00000
152 7.8671 0.00000
153 8.0711 0.00000
154 8.1088 0.00000
155 8.1871 0.00000
156 8.2591 0.00000
157 8.3959 0.00000
158 8.4314 0.00000
159 8.5565 0.00000
160 8.8282 0.00000
161 8.8343 0.00000
162 9.0991 0.00000
163 9.1074 0.00000
164 9.3709 0.00000
165 9.7311 0.00000
166 9.8039 0.00000
167 9.8782 0.00000
168 9.9979 0.00000
169 10.0474 0.00000
170 10.2411 0.00000
171 10.5872 0.00000
172 10.9208 0.00000
173 11.1182 0.00000
174 11.1225 0.00000
175 11.1346 0.00000
176 11.1487 0.00000
177 11.2054 0.00000
178 11.2645 0.00000
179 11.4237 0.00000
180 11.5910 0.00000
181 11.6679 0.00000
182 11.7338 0.00000
183 11.7511 0.00000
184 12.0187 0.00000
185 13.1270 0.00000
186 13.1798 0.00000
187 13.5916 0.00000
188 13.9436 0.00000
189 13.9473 0.00000
190 14.0365 0.00000
191 14.6760 0.00000
192 14.7086 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -17.4632 1.00000
2 -17.4606 1.00000
3 -17.4308 1.00000
4 -17.4295 1.00000
5 -17.4272 1.00000
6 -17.3927 1.00000
7 -17.3227 1.00000
8 -17.2891 1.00000
9 -17.2878 1.00000
10 -17.2746 1.00000
11 -17.2702 1.00000
12 -17.2644 1.00000
13 -17.2556 1.00000
14 -17.2532 1.00000
15 -17.2529 1.00000
16 -17.2415 1.00000
17 -17.2374 1.00000
18 -17.2367 1.00000
19 -17.2314 1.00000
20 -17.2285 1.00000
21 -17.2282 1.00000
22 -17.2186 1.00000
23 -17.2168 1.00000
24 -17.2167 1.00000
25 -17.2152 1.00000
26 -17.2117 1.00000
27 -17.2041 1.00000
28 -17.2040 1.00000
29 -17.1998 1.00000
30 -17.1990 1.00000
31 -17.1949 1.00000
32 -17.1919 1.00000
33 -17.1912 1.00000
34 -17.1847 1.00000
35 -17.1808 1.00000
36 -17.1788 1.00000
37 -17.1698 1.00000
38 -17.1664 1.00000
39 -17.1609 1.00000
40 -17.1582 1.00000
41 -13.6983 1.00000
42 -13.5306 1.00000
43 -13.4936 1.00000
44 -13.3144 1.00000
45 -13.0188 1.00000
46 -12.9381 1.00000
47 -12.9238 1.00000
48 -12.8904 1.00000
49 -12.8152 1.00000
50 -12.6977 1.00000
51 -12.6327 1.00000
52 -12.5925 1.00000
53 -12.4091 1.00000
54 -12.3843 1.00000
55 -12.3761 1.00000
56 -12.2514 1.00000
57 -12.0818 1.00000
58 -11.9439 1.00000
59 -11.9152 1.00000
60 -11.7788 1.00000
61 -11.7284 1.00000
62 -11.6441 1.00000
63 -11.5150 1.00000
64 -11.4792 1.00000
65 -5.1705 1.00000
66 -5.1470 1.00000
67 -5.1376 1.00000
68 -5.0856 1.00000
69 -4.5148 1.00000
70 -4.4834 1.00000
71 -3.3537 1.00000
72 -3.2708 1.00000
73 -1.3988 1.00000
74 -1.3980 1.00000
75 -1.1874 1.00000
76 -1.1699 1.00000
77 -0.7170 1.00000
78 -0.6688 1.00000
79 -0.6486 1.00000
80 -0.4464 1.00000
81 -0.3132 1.00000
82 -0.2636 1.00000
83 -0.1841 1.00000
84 -0.1624 1.00000
85 -0.1315 1.00000
86 -0.0756 1.00000
87 -0.0549 1.00000
88 0.0105 1.00000
89 0.1789 1.00000
90 0.2736 1.00000
91 0.2819 1.00000
92 0.3626 1.00000
93 0.4947 1.00000
94 0.5454 1.00000
95 0.5721 1.00000
96 0.6278 1.00000
97 0.7609 1.00000
98 0.9165 1.00000
99 1.0951 1.00000
100 1.2255 1.00000
101 1.2977 1.00000
102 1.3436 1.00000
103 1.3969 1.00000
104 1.4508 1.00000
105 1.5222 1.00000
106 1.6570 1.00000
107 1.9640 1.00000
108 1.9951 1.00000
109 2.0842 1.00000
110 2.1733 1.00000
111 2.3516 1.00000
112 2.4547 1.00000
113 2.5856 1.00000
114 2.6448 1.00000
115 2.6609 1.00000
116 2.6778 1.00000
117 2.7331 1.00000
118 2.7668 1.00000
119 2.8521 1.00000
120 2.9458 1.00000
121 3.0634 1.00000
122 3.1087 1.00000
123 3.1581 1.00000
124 3.1604 1.00000
125 3.1688 1.00000
126 3.1821 1.00000
127 3.2168 1.00000
128 3.2300 1.00000
129 3.3926 1.00000
130 3.4279 1.00000
131 3.5062 1.00000
132 3.5500 1.00000
133 3.6265 1.00000
134 3.6320 1.00000
135 3.7115 1.00000
136 3.7559 1.00000
137 3.7824 1.00000
138 3.8887 1.00000
139 3.9538 1.00000
140 3.9567 1.00000
141 4.0508 1.00000
142 4.0907 1.00000
143 4.1376 1.00000
144 4.3534 1.00000
145 6.7894 0.00000
146 6.8629 0.00000
147 7.4337 0.00000
148 7.5335 0.00000
149 7.6604 0.00000
150 7.8748 0.00000
151 7.9658 0.00000
152 8.1572 0.00000
153 8.2479 0.00000
154 8.2541 0.00000
155 8.2949 0.00000
156 8.3654 0.00000
157 8.6038 0.00000
158 8.6067 0.00000
159 8.7168 0.00000
160 9.1690 0.00000
161 9.2340 0.00000
162 9.2390 0.00000
163 9.3898 0.00000
164 9.4153 0.00000
165 9.6384 0.00000
166 9.7005 0.00000
167 10.1357 0.00000
168 10.2355 0.00000
169 10.3299 0.00000
170 10.4027 0.00000
171 10.5645 0.00000
172 10.6217 0.00000
173 10.7178 0.00000
174 10.7558 0.00000
175 10.8474 0.00000
176 10.8791 0.00000
177 11.0551 0.00000
178 11.0669 0.00000
179 11.2169 0.00000
180 11.2566 0.00000
181 11.2799 0.00000
182 11.4677 0.00000
183 12.1582 0.00000
184 12.2881 0.00000
185 13.0870 0.00000
186 13.1119 0.00000
187 13.1855 0.00000
188 13.2516 0.00000
189 14.2703 0.00000
190 14.3340 0.00000
191 15.1443 0.00000
192 15.2807 0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -17.4710 1.00000
2 -17.4696 1.00000
3 -17.4344 1.00000
4 -17.4330 1.00000
5 -17.4215 1.00000
6 -17.3883 1.00000
7 -17.3065 1.00000
8 -17.2842 1.00000
9 -17.2771 1.00000
10 -17.2734 1.00000
11 -17.2706 1.00000
12 -17.2670 1.00000
13 -17.2546 1.00000
14 -17.2484 1.00000
15 -17.2443 1.00000
16 -17.2414 1.00000
17 -17.2413 1.00000
18 -17.2350 1.00000
19 -17.2344 1.00000
20 -17.2237 1.00000
21 -17.2232 1.00000
22 -17.2216 1.00000
23 -17.2202 1.00000
24 -17.2182 1.00000
25 -17.2122 1.00000
26 -17.2098 1.00000
27 -17.2094 1.00000
28 -17.2087 1.00000
29 -17.2061 1.00000
30 -17.2005 1.00000
31 -17.1939 1.00000
32 -17.1891 1.00000
33 -17.1871 1.00000
34 -17.1869 1.00000
35 -17.1810 1.00000
36 -17.1754 1.00000
37 -17.1742 1.00000
38 -17.1736 1.00000
39 -17.1657 1.00000
40 -17.1613 1.00000
41 -13.7001 1.00000
42 -13.5259 1.00000
43 -13.4891 1.00000
44 -13.3085 1.00000
45 -13.0332 1.00000
46 -12.9292 1.00000
47 -12.9274 1.00000
48 -12.9052 1.00000
49 -12.7325 1.00000
50 -12.6410 1.00000
51 -12.6320 1.00000
52 -12.6282 1.00000
53 -12.5837 1.00000
54 -12.3969 1.00000
55 -12.3673 1.00000
56 -12.1962 1.00000
57 -12.1745 1.00000
58 -11.8722 1.00000
59 -11.8393 1.00000
60 -11.8252 1.00000
61 -11.7229 1.00000
62 -11.6751 1.00000
63 -11.5018 1.00000
64 -11.4567 1.00000
65 -5.2663 1.00000
66 -5.2130 1.00000
67 -5.1498 1.00000
68 -5.0371 1.00000
69 -4.4941 1.00000
70 -4.4568 1.00000
71 -3.3734 1.00000
72 -3.2503 1.00000
73 -1.2285 1.00000
74 -1.2228 1.00000
75 -1.1554 1.00000
76 -1.1520 1.00000
77 -0.7380 1.00000
78 -0.5755 1.00000
79 -0.4885 1.00000
80 -0.4635 1.00000
81 -0.4607 1.00000
82 -0.3433 1.00000
83 -0.2890 1.00000
84 -0.2205 1.00000
85 -0.1582 1.00000
86 -0.0749 1.00000
87 -0.0164 1.00000
88 0.1798 1.00000
89 0.2451 1.00000
90 0.3323 1.00000
91 0.3687 1.00000
92 0.4017 1.00000
93 0.4664 1.00000
94 0.5776 1.00000
95 0.5793 1.00000
96 0.6562 1.00000
97 0.9370 1.00000
98 0.9446 1.00000
99 1.0552 1.00000
100 1.0965 1.00000
101 1.2068 1.00000
102 1.2142 1.00000
103 1.3538 1.00000
104 1.5162 1.00000
105 1.6413 1.00000
106 1.6867 1.00000
107 1.8679 1.00000
108 1.8737 1.00000
109 2.0963 1.00000
110 2.1799 1.00000
111 2.3406 1.00000
112 2.3636 1.00000
113 2.4533 1.00000
114 2.4851 1.00000
115 2.5470 1.00000
116 2.6180 1.00000
117 2.6411 1.00000
118 2.7337 1.00000
119 2.8442 1.00000
120 2.9573 1.00000
121 2.9815 1.00000
122 3.0091 1.00000
123 3.0295 1.00000
124 3.0528 1.00000
125 3.1551 1.00000
126 3.2084 1.00000
127 3.2173 1.00000
128 3.3518 1.00000
129 3.4910 1.00000
130 3.5127 1.00000
131 3.5188 1.00000
132 3.5738 1.00000
133 3.5760 1.00000
134 3.6302 1.00000
135 3.7223 1.00000
136 3.8017 1.00000
137 3.8203 1.00000
138 3.9212 1.00000
139 3.9384 1.00000
140 3.9918 1.00000
141 4.0051 1.00000
142 4.0343 1.00000
143 4.1781 1.00000
144 4.3973 1.00000
145 7.0312 0.00000
146 7.0683 0.00000
147 7.4299 0.00000
148 7.7089 0.00000
149 7.8351 0.00000
150 7.9899 0.00000
151 8.0085 0.00000
152 8.1035 0.00000
153 8.1633 0.00000
154 8.1918 0.00000
155 8.2532 0.00000
156 8.4350 0.00000
157 8.6494 0.00000
158 8.7479 0.00000
159 8.7940 0.00000
160 8.8115 0.00000
161 8.8674 0.00000
162 8.9699 0.00000
163 9.0850 0.00000
164 9.5391 0.00000
165 9.7313 0.00000
166 9.8325 0.00000
167 10.1066 0.00000
168 10.1534 0.00000
169 10.1898 0.00000
170 10.2587 0.00000
171 10.6195 0.00000
172 10.6644 0.00000
173 10.7360 0.00000
174 10.8176 0.00000
175 10.9654 0.00000
176 11.0042 0.00000
177 11.0513 0.00000
178 11.0986 0.00000
179 11.1286 0.00000
180 11.1379 0.00000
181 11.1747 0.00000
182 11.2773 0.00000
183 12.1638 0.00000
184 12.2379 0.00000
185 12.9944 0.00000
186 13.0058 0.00000
187 13.1979 0.00000
188 13.2217 0.00000
189 14.4102 0.00000
190 14.4837 0.00000
191 15.0662 0.00000
192 15.1476 0.00000
k-point 4 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -17.4544 1.00000
2 -17.4363 1.00000
3 -17.4282 1.00000
4 -17.4197 1.00000
5 -17.3993 1.00000
6 -17.3946 1.00000
7 -17.3567 1.00000
8 -17.3222 1.00000
9 -17.2838 1.00000
10 -17.2715 1.00000
11 -17.2686 1.00000
12 -17.2639 1.00000
13 -17.2586 1.00000
14 -17.2540 1.00000
15 -17.2524 1.00000
16 -17.2490 1.00000
17 -17.2482 1.00000
18 -17.2353 1.00000
19 -17.2348 1.00000
20 -17.2296 1.00000
21 -17.2280 1.00000
22 -17.2235 1.00000
23 -17.2196 1.00000
24 -17.2177 1.00000
25 -17.2161 1.00000
26 -17.2123 1.00000
27 -17.2079 1.00000
28 -17.2068 1.00000
29 -17.2024 1.00000
30 -17.2023 1.00000
31 -17.1950 1.00000
32 -17.1947 1.00000
33 -17.1943 1.00000
34 -17.1810 1.00000
35 -17.1729 1.00000
36 -17.1726 1.00000
37 -17.1686 1.00000
38 -17.1673 1.00000
39 -17.1611 1.00000
40 -17.1607 1.00000
41 -13.5243 1.00000
42 -13.4471 1.00000
43 -13.2381 1.00000
44 -13.2045 1.00000
45 -13.1899 1.00000
46 -13.1639 1.00000
47 -12.7797 1.00000
48 -12.7112 1.00000
49 -12.6894 1.00000
50 -12.6814 1.00000
51 -12.5992 1.00000
52 -12.5048 1.00000
53 -12.4603 1.00000
54 -12.4443 1.00000
55 -12.3209 1.00000
56 -12.3119 1.00000
57 -12.2446 1.00000
58 -12.1494 1.00000
59 -11.9627 1.00000
60 -11.8584 1.00000
61 -11.7774 1.00000
62 -11.7036 1.00000
63 -11.6822 1.00000
64 -11.6585 1.00000
65 -4.9849 1.00000
66 -4.9502 1.00000
67 -4.6765 1.00000
68 -4.6584 1.00000
69 -4.6464 1.00000
70 -4.6347 1.00000
71 -3.7738 1.00000
72 -3.7399 1.00000
73 -1.8958 1.00000
74 -1.8956 1.00000
75 -1.2564 1.00000
76 -1.2402 1.00000
77 -0.6612 1.00000
78 -0.6188 1.00000
79 -0.4227 1.00000
80 -0.3810 1.00000
81 -0.3726 1.00000
82 -0.3433 1.00000
83 -0.2163 1.00000
84 -0.0902 1.00000
85 -0.0834 1.00000
86 0.0342 1.00000
87 0.3798 1.00000
88 0.4527 1.00000
89 0.5346 1.00000
90 0.5705 1.00000
91 0.6387 1.00000
92 0.6919 1.00000
93 0.7565 1.00000
94 0.7605 1.00000
95 0.8490 1.00000
96 0.8613 1.00000
97 0.9347 1.00000
98 1.0785 1.00000
99 1.1185 1.00000
100 1.3031 1.00000
101 1.3375 1.00000
102 1.5357 1.00000
103 1.6548 1.00000
104 1.6799 1.00000
105 1.7087 1.00000
106 1.7290 1.00000
107 1.9784 1.00000
108 1.9846 1.00000
109 2.0389 1.00000
110 2.0815 1.00000
111 2.1992 1.00000
112 2.2558 1.00000
113 2.2583 1.00000
114 2.3144 1.00000
115 2.3598 1.00000
116 2.4150 1.00000
117 2.4534 1.00000
118 2.5403 1.00000
119 2.5494 1.00000
120 2.5933 1.00000
121 2.7327 1.00000
122 2.7847 1.00000
123 2.8304 1.00000
124 2.8497 1.00000
125 2.9136 1.00000
126 2.9377 1.00000
127 3.0862 1.00000
128 3.0892 1.00000
129 3.2112 1.00000
130 3.2662 1.00000
131 3.2757 1.00000
132 3.2999 1.00000
133 3.5371 1.00000
134 3.5792 1.00000
135 3.5905 1.00000
136 3.6631 1.00000
137 3.9030 1.00000
138 4.0218 1.00000
139 4.0744 1.00000
140 4.1483 1.00000
141 4.1804 1.00000
142 4.1976 1.00000
143 4.2641 1.00000
144 4.3486 1.00000
145 7.4010 0.00000
146 7.4148 0.00000
147 7.6004 0.00000
148 7.6337 0.00000
149 7.7638 0.00000
150 7.8315 0.00000
151 8.0448 0.00000
152 8.0786 0.00000
153 8.2765 0.00000
154 8.3453 0.00000
155 8.4440 0.00000
156 8.4953 0.00000
157 8.9641 0.00000
158 9.0107 0.00000
159 9.0220 0.00000
160 9.2681 0.00000
161 9.3282 0.00000
162 9.3773 0.00000
163 9.3792 0.00000
164 9.4595 0.00000
165 9.7019 0.00000
166 9.7050 0.00000
167 9.8929 0.00000
168 9.9761 0.00000
169 10.1542 0.00000
170 10.2503 0.00000
171 10.2758 0.00000
172 10.3352 0.00000
173 10.4807 0.00000
174 10.5784 0.00000
175 10.6400 0.00000
176 10.7080 0.00000
177 10.8559 0.00000
178 10.9983 0.00000
179 11.1286 0.00000
180 11.2045 0.00000
181 11.4009 0.00000
182 11.4804 0.00000
183 11.5540 0.00000
184 11.5911 0.00000
185 13.2583 0.00000
186 13.3249 0.00000
187 13.7382 0.00000
188 13.7837 0.00000
189 14.6215 0.00000
190 14.7116 0.00000
191 15.2993 0.00000
192 15.3438 0.00000
--------------------------------------------------------------------------------------------------------
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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-18.167 -0.011 0.001 -0.022 -0.002 4.224 0.005 -0.001
-0.011 -18.167 -0.012 -0.001 0.007 0.005 4.225 0.006
0.001 -0.012 -18.195 -0.008 0.004 -0.001 0.006 4.241
-0.022 -0.001 -0.008 -18.175 -0.005 0.012 0.001 0.004
-0.002 0.007 0.004 -0.005 -18.182 0.001 -0.003 -0.002
4.224 0.005 -0.001 0.012 0.001 5.670 -0.003 0.000
0.005 4.225 0.006 0.001 -0.003 -0.003 5.670 -0.002
-0.001 0.006 4.241 0.004 -0.002 0.000 -0.002 5.668
0.012 0.001 0.004 4.230 0.002 -0.004 -0.000 -0.002
0.001 -0.003 -0.002 0.002 4.231 -0.000 0.003 0.001
0.002 -0.005 0.004 -0.005 0.000 0.002 0.003 0.005
-0.002 0.009 -0.005 0.008 -0.000 -0.002 -0.006 -0.006
0.008 -0.020 -0.005 0.000 -0.008 -0.001 0.003 0.000
0.000 0.008 -0.023 0.008 -0.000 0.000 -0.001 0.002
0.008 0.000 -0.004 -0.020 0.008 -0.001 0.000 0.000
0.013 -0.034 -0.008 0.000 -0.013 -0.000 0.001 -0.001
0.000 0.013 -0.037 0.013 -0.000 0.000 -0.000 -0.003
0.013 0.000 -0.007 -0.034 0.012 0.001 0.000 -0.001
pseudopotential strength for first ion, spin component: 2
-18.167 -0.011 0.001 -0.022 -0.002 4.224 0.005 -0.001
-0.011 -18.167 -0.012 -0.001 0.007 0.005 4.225 0.006
0.001 -0.012 -18.195 -0.008 0.004 -0.001 0.006 4.241
-0.022 -0.001 -0.008 -18.175 -0.005 0.012 0.001 0.004
-0.002 0.007 0.004 -0.005 -18.182 0.001 -0.003 -0.002
4.224 0.005 -0.001 0.012 0.001 5.670 -0.003 0.000
0.005 4.225 0.006 0.001 -0.003 -0.003 5.670 -0.002
-0.001 0.006 4.241 0.004 -0.002 0.000 -0.002 5.668
0.012 0.001 0.004 4.230 0.002 -0.004 -0.000 -0.002
0.001 -0.003 -0.002 0.002 4.231 -0.000 0.003 0.001
0.002 -0.005 0.004 -0.005 0.000 0.002 0.003 0.005
-0.002 0.009 -0.005 0.008 -0.000 -0.002 -0.006 -0.006
0.008 -0.020 -0.005 0.000 -0.008 -0.001 0.003 0.000
0.000 0.008 -0.023 0.008 -0.000 0.000 -0.001 0.002
0.008 0.000 -0.004 -0.020 0.008 -0.001 0.000 0.000
0.013 -0.034 -0.008 0.000 -0.013 -0.000 0.001 -0.001
0.000 0.013 -0.037 0.013 -0.000 0.000 -0.000 -0.003
0.013 0.000 -0.007 -0.034 0.012 0.001 0.000 -0.001
total augmentation occupancy for first ion, spin component: 1
1.998 -0.000 -0.000 0.000 0.000 -0.007 -0.001 -0.000 -0.000 0.000 0.001 0.000 -0.012 -0.001 -0.011 0.005
-0.000 1.998 0.000 0.000 0.001 -0.001 -0.006 0.000 0.000 0.002 -0.002 -0.003 0.034 -0.015 -0.000 -0.014
-0.000 0.000 2.000 0.000 -0.000 -0.000 0.000 -0.003 0.000 -0.000 0.001 0.000 0.008 0.036 0.007 -0.004
0.000 0.000 0.000 1.998 -0.001 -0.000 0.000 0.000 -0.005 -0.001 -0.002 -0.002 -0.000 -0.014 0.035 -0.000
0.000 0.001 -0.000 -0.001 1.999 0.000 0.002 -0.000 -0.001 -0.005 0.000 -0.000 0.017 0.000 -0.014 -0.008
-0.007 -0.001 -0.000 -0.000 0.000 0.054 -0.004 0.002 -0.014 -0.002 0.006 -0.003 0.031 0.006 0.036 -0.004
-0.001 -0.006 0.000 0.000 0.002 -0.004 0.050 -0.004 -0.002 -0.013 -0.015 0.003 -0.081 0.042 0.003 0.009
-0.000 0.000 -0.003 0.000 -0.000 0.002 -0.004 0.017 -0.004 0.000 0.012 -0.006 -0.008 -0.008 -0.005 0.001
-0.000 0.000 0.000 -0.005 -0.001 -0.014 -0.002 -0.004 0.047 0.007 -0.016 0.006 0.005 0.032 -0.096 -0.000
0.000 0.002 -0.000 -0.001 -0.005 -0.002 -0.013 0.000 0.007 0.027 0.003 -0.001 -0.017 -0.006 0.008 0.002
0.001 -0.002 0.001 -0.002 0.000 0.006 -0.015 0.012 -0.016 0.003 2.050 -0.026 -0.072 0.166 -0.067 0.002
0.000 -0.003 0.000 -0.002 -0.000 -0.003 0.003 -0.006 0.006 -0.001 -0.026 0.030 0.042 -0.093 0.036 -0.004
-0.012 0.034 0.008 -0.000 0.017 0.031 -0.081 -0.008 0.005 -0.017 -0.072 0.042 0.905 -0.089 0.008 -0.091
-0.001 -0.015 0.036 -0.014 0.000 0.006 0.042 -0.008 0.032 -0.006 0.166 -0.093 -0.089 0.937 -0.057 0.007
-0.011 -0.000 0.007 0.035 -0.014 0.036 0.003 -0.005 -0.096 0.008 -0.067 0.036 0.008 -0.057 0.888 0.001
0.005 -0.014 -0.004 -0.000 -0.008 -0.004 0.009 0.001 -0.000 0.002 0.002 -0.004 -0.091 0.007 0.001 0.011
-0.000 0.005 -0.021 0.005 0.000 -0.000 -0.005 0.002 -0.004 0.001 -0.009 0.008 0.007 -0.084 0.003 -0.001
0.005 -0.000 -0.004 -0.013 0.007 -0.004 -0.000 0.000 0.011 -0.001 0.004 -0.003 0.001 0.003 -0.088 -0.000
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
-0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
-0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000
-0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.4521: real time 0.4576
FORLOC: cpu time 0.0078: real time 0.0078
FORNL : cpu time 3.1350: real time 3.1477
STRESS: cpu time 15.5986: real time 15.7497
FORCOR: cpu time 0.1082: real time 0.1118
FORHAR: cpu time 0.0173: real time 0.0173
MIXING: cpu time 0.0039: real time 0.0039
OFIELD: cpu time 0.0001: real time 0.0001
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -8.29698
E6 (eV) : -4.7943
E8 (eV) : -3.5027
% E8 : 42.22
FORVDW: cpu time 0.5348: real time 0.5402
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1108.26458 1108.26458 1108.26458
Ewald -6272.50925 -6043.93561 -8218.31156 -0.00000 0.00000 -0.00000
Hartree 2883.55541 3091.41797 1273.42522 -0.00000 -0.00000 -0.00000
E(xc) -1415.54131 -1413.71058 -1418.34939 -0.00000 -0.00000 -0.00000
Local -2311.23723 -2757.02143 1230.95994 0.00000 0.00000 -0.00000
n-local 211.91660 205.47054 216.28972 0.09795 -0.00002 -0.00001
augment 1233.64647 1235.65360 1227.81416 -0.00000 0.00000 0.00000
Kinetic 4566.97071 4579.21512 4584.68535 -0.00199 0.00004 0.00001
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -8.26207 -8.24376 -8.18438 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.19608 -2.88957 -3.40637 0.00000 0.00000 0.00000
in kB -10.07552 -9.10925 -10.73845 0.00000 0.00000 0.00000
external pressure = -9.97 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 508.23
direct lattice vectors reciprocal lattice vectors
5.516165250 0.000000000 0.000000000 0.181285359 0.000000000 0.000000000
0.000000000 5.520658680 0.000000000 0.000000000 0.181137806 0.000000000
0.000000000 0.000000000 16.689093500 0.000000000 0.000000000 0.059919372
length of vectors
5.516165250 5.520658680 16.689093500 0.181285359 0.181137806 0.059919372
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.104E+03 0.719E+02 -.396E+03 -.109E+03 -.773E+02 0.408E+03 0.480E+01 0.540E+01 -.126E+02 0.170E-02 0.265E-02 -.626E-02
-.104E+03 0.719E+02 0.396E+03 0.109E+03 -.773E+02 -.408E+03 -.480E+01 0.540E+01 0.126E+02 -.170E-02 0.265E-02 0.626E-02
-.104E+03 0.719E+02 -.396E+03 0.109E+03 -.773E+02 0.408E+03 -.480E+01 0.540E+01 -.126E+02 -.170E-02 0.265E-02 -.626E-02
0.104E+03 0.719E+02 0.396E+03 -.109E+03 -.773E+02 -.408E+03 0.480E+01 0.540E+01 0.126E+02 0.170E-02 0.265E-02 0.626E-02
-.107E+03 0.757E+02 0.387E+03 0.112E+03 -.811E+02 -.399E+03 -.503E+01 0.536E+01 0.123E+02 -.112E-02 0.376E-02 0.705E-02
0.107E+03 0.757E+02 -.387E+03 -.112E+03 -.811E+02 0.399E+03 0.503E+01 0.536E+01 -.123E+02 0.112E-02 0.376E-02 -.705E-02
0.107E+03 0.757E+02 0.387E+03 -.112E+03 -.811E+02 -.399E+03 0.503E+01 0.536E+01 0.123E+02 0.112E-02 0.376E-02 0.705E-02
-.107E+03 0.757E+02 -.387E+03 0.112E+03 -.811E+02 0.399E+03 -.503E+01 0.536E+01 -.123E+02 -.112E-02 0.376E-02 -.705E-02
-.437E+01 0.818E+01 -.833E+00 0.420E+01 -.736E+01 0.868E+00 0.167E+00 -.802E+00 -.366E-01 0.111E-03 -.788E-03 -.166E-02
0.437E+01 0.818E+01 0.833E+00 -.420E+01 -.736E+01 -.868E+00 -.167E+00 -.802E+00 0.366E-01 -.111E-03 -.788E-03 0.166E-02
0.437E+01 0.818E+01 -.833E+00 -.420E+01 -.736E+01 0.868E+00 -.167E+00 -.802E+00 -.366E-01 -.111E-03 -.788E-03 -.166E-02
-.437E+01 0.818E+01 0.833E+00 0.420E+01 -.736E+01 -.868E+00 0.167E+00 -.802E+00 0.366E-01 0.111E-03 -.788E-03 0.166E-02
-.352E+02 -.412E+02 0.898E+02 0.335E+02 0.408E+02 -.735E+02 0.170E+01 0.475E+00 -.163E+02 0.325E-03 -.820E-03 0.283E-02
0.352E+02 -.412E+02 -.898E+02 -.335E+02 0.408E+02 0.735E+02 -.170E+01 0.475E+00 0.163E+02 -.325E-03 -.820E-03 -.283E-02
0.352E+02 -.412E+02 0.898E+02 -.335E+02 0.408E+02 -.735E+02 -.170E+01 0.475E+00 -.163E+02 -.325E-03 -.820E-03 0.283E-02
-.352E+02 -.412E+02 -.898E+02 0.335E+02 0.408E+02 0.735E+02 0.170E+01 0.475E+00 0.163E+02 0.325E-03 -.820E-03 -.283E-02
-.242E+02 -.335E+01 -.411E+01 0.380E+02 0.836E+01 0.102E+02 -.138E+02 -.502E+01 -.607E+01 0.105E-02 0.543E-03 -.128E-03
0.242E+02 -.335E+01 0.411E+01 -.380E+02 0.836E+01 -.102E+02 0.138E+02 -.502E+01 0.607E+01 -.105E-02 0.543E-03 0.128E-03
0.242E+02 -.335E+01 -.411E+01 -.380E+02 0.836E+01 0.102E+02 0.138E+02 -.502E+01 -.607E+01 -.105E-02 0.543E-03 -.128E-03
-.242E+02 -.335E+01 0.411E+01 0.380E+02 0.836E+01 -.102E+02 -.138E+02 -.502E+01 0.607E+01 0.105E-02 0.543E-03 0.128E-03
0.403E+01 -.319E+02 0.507E+01 -.125E+02 0.434E+02 -.112E+02 0.845E+01 -.115E+02 0.610E+01 -.135E-02 0.305E-03 -.276E-02
-.403E+01 -.319E+02 -.507E+01 0.125E+02 0.434E+02 0.112E+02 -.845E+01 -.115E+02 -.610E+01 0.135E-02 0.305E-03 0.276E-02
-.403E+01 -.319E+02 0.507E+01 0.125E+02 0.434E+02 -.112E+02 -.845E+01 -.115E+02 0.610E+01 0.135E-02 0.305E-03 -.276E-02
0.403E+01 -.319E+02 -.507E+01 -.125E+02 0.434E+02 0.112E+02 0.845E+01 -.115E+02 -.610E+01 -.135E-02 0.305E-03 0.276E-02
-.370E+02 -.366E+02 0.918E+02 0.361E+02 0.356E+02 -.755E+02 0.951E+00 0.988E+00 -.163E+02 0.525E-03 -.702E-03 0.449E-02
0.370E+02 -.366E+02 -.918E+02 -.361E+02 0.356E+02 0.755E+02 -.951E+00 0.988E+00 0.163E+02 -.525E-03 -.702E-03 -.449E-02
0.370E+02 -.366E+02 0.918E+02 -.361E+02 0.356E+02 -.755E+02 -.951E+00 0.988E+00 -.163E+02 -.525E-03 -.702E-03 0.449E-02
-.370E+02 -.366E+02 -.918E+02 0.361E+02 0.356E+02 0.755E+02 0.951E+00 0.988E+00 0.163E+02 0.525E-03 -.702E-03 -.449E-02
-.282E+01 -.148E+02 -.578E+02 0.341E+01 0.189E+02 0.621E+02 -.585E+00 -.423E+01 -.435E+01 -.140E-03 0.381E-03 0.108E-02
0.282E+01 -.148E+02 0.578E+02 -.341E+01 0.189E+02 -.621E+02 0.585E+00 -.423E+01 0.435E+01 0.140E-03 0.381E-03 -.108E-02
0.282E+01 -.148E+02 -.578E+02 -.341E+01 0.189E+02 0.621E+02 0.585E+00 -.423E+01 -.435E+01 0.140E-03 0.381E-03 0.108E-02
-.282E+01 -.148E+02 0.578E+02 0.341E+01 0.189E+02 -.621E+02 -.585E+00 -.423E+01 0.435E+01 -.140E-03 0.381E-03 -.108E-02
0.288E+01 -.145E+02 -.591E+02 -.346E+01 0.186E+02 0.636E+02 0.563E+00 -.414E+01 -.447E+01 0.239E-03 0.645E-03 0.124E-02
-.288E+01 -.145E+02 0.591E+02 0.346E+01 0.186E+02 -.636E+02 -.563E+00 -.414E+01 0.447E+01 -.239E-03 0.645E-03 -.124E-02
-.288E+01 -.145E+02 -.591E+02 0.346E+01 0.186E+02 0.636E+02 -.563E+00 -.414E+01 -.447E+01 -.239E-03 0.645E-03 0.124E-02
0.288E+01 -.145E+02 0.591E+02 -.346E+01 0.186E+02 -.636E+02 0.563E+00 -.414E+01 0.447E+01 0.239E-03 0.645E-03 -.124E-02
-----------------------------------------------------------------------------------------------
0.403E-10 0.537E+02 0.225E-05 0.693E-13 0.426E-13 0.533E-12 -.344E-14 -.538E+02 -.355E-14 0.440E-12 0.239E-01 0.606E-11
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.13360 0.08675 1.27463 -0.041052 0.022288 0.065514
5.38257 2.84708 15.41446 0.041052 0.022288 -0.065514
2.62448 2.84708 1.27463 0.041052 0.022288 0.065514
2.89168 0.08675 15.41446 -0.041052 0.022288 -0.065514
5.38086 0.16099 7.06864 0.036312 0.023712 -0.047807
0.13530 2.92132 9.62045 -0.036312 0.023712 0.047807
2.89339 2.92132 7.06864 -0.036312 0.023712 -0.047807
2.62278 0.16099 9.62045 0.036312 0.023712 0.047807
2.73419 5.47528 4.16931 -0.000993 0.024086 -0.002242
2.78198 2.71495 12.51979 0.000993 0.024086 0.002242
0.02390 2.71495 4.16931 0.000993 0.024086 -0.002242
5.49227 5.47528 12.51979 -0.000993 0.024086 0.002242
5.06494 2.34824 5.95674 0.019201 0.020916 -0.031057
0.45123 5.10857 10.73235 -0.019201 0.020916 0.031057
3.20931 5.10857 5.95674 -0.019201 0.020916 -0.031057
2.30686 2.34824 10.73235 0.019201 0.020916 0.031057
1.50543 3.71203 4.51983 0.004191 -0.005805 0.003227
4.01073 0.95170 12.16926 -0.004191 -0.005805 -0.003227
1.25265 0.95170 4.51983 -0.004191 -0.005805 0.003227
4.26351 3.71203 12.16926 0.004191 -0.005805 -0.003227
4.34838 4.03731 3.82383 -0.003942 -0.012514 -0.017439
1.16779 1.27698 12.86527 0.003942 -0.012514 0.017439
3.92587 1.27698 3.82383 0.003942 -0.012514 -0.017439
1.59030 4.03731 12.86527 -0.003942 -0.012514 0.017439
5.09815 5.02868 14.31262 0.014983 0.017609 -0.031622
0.41802 2.26835 2.37647 -0.014983 0.017609 0.031622
3.17610 2.26835 14.31262 -0.014983 0.017609 -0.031622
2.34006 5.02868 2.37647 0.014983 0.017609 0.031622
4.08760 4.07965 0.03428 0.006712 -0.046125 -0.036617
1.42856 1.31932 16.65481 -0.006712 -0.046125 0.036617
4.18665 1.31932 0.03428 -0.006712 -0.046125 -0.036617
1.32952 4.07965 16.65481 0.006712 -0.046125 0.036617
4.18763 4.15666 8.37759 -0.010871 -0.044168 -0.034248
1.32853 1.39633 8.31151 0.010871 -0.044168 0.034248
4.08662 1.39633 8.37759 0.010871 -0.044168 -0.034248
1.42955 4.15666 8.31151 -0.010871 -0.044168 0.034248
-----------------------------------------------------------------------------------
total drift: 0.000000 0.002591 0.000002
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -271.3315617446 eV
energy without entropy= -271.3315617446 energy(sigma->0) = -271.33156174
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2973: real time 0.2990
--------------------------------------------------------------------------------------------------------
writing wavefunctions
LOOP+: cpu time 266.5046: real time 269.2147
4ORBIT: cpu time 0.0000: real time 0.0000
volume of typ 1: 20.5 %
volume of typ 2: 7.2 %
volume of typ 3: 7.7 %
total charge
# of ion s p d tot
------------------------------------------
1 1.535 0.828 9.958 12.322
2 1.535 0.828 9.958 12.321
3 1.535 0.828 9.958 12.321
4 1.535 0.828 9.958 12.322
5 1.537 0.827 9.959 12.322
6 1.536 0.828 9.959 12.322
7 1.536 0.828 9.959 12.322
8 1.537 0.827 9.959 12.322
9 0.315 0.390 2.715 3.420
10 0.315 0.389 2.714 3.419
11 0.315 0.389 2.714 3.419
12 0.315 0.390 2.715 3.420
13 1.270 2.813 0.004 4.087
14 1.270 2.815 0.004 4.089
15 1.270 2.815 0.004 4.089
16 1.270 2.813 0.004 4.087
17 1.266 2.831 0.005 4.102
18 1.262 2.854 0.005 4.121
19 1.262 2.854 0.005 4.121
20 1.266 2.831 0.005 4.102
21 1.263 2.849 0.005 4.117
22 1.267 2.828 0.005 4.100
23 1.267 2.828 0.005 4.100
24 1.263 2.849 0.005 4.117
25 1.270 2.812 0.004 4.086
26 1.270 2.814 0.004 4.088
27 1.270 2.814 0.004 4.088
28 1.270 2.812 0.004 4.086
29 1.272 2.802 0.003 4.077
30 1.272 2.801 0.003 4.076
31 1.272 2.801 0.003 4.076
32 1.272 2.802 0.003 4.077
33 1.272 2.802 0.003 4.076
34 1.272 2.802 0.003 4.076
35 1.272 2.802 0.003 4.076
36 1.272 2.802 0.003 4.076
--------------------------------------------------
tot 44.00 75.82 90.63 210.45
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.000
2 0.000 0.000 0.000 0.000
3 0.000 0.000 0.000 0.000
4 0.000 0.000 0.000 0.000
5 0.000 0.000 0.000 0.000
6 0.000 0.000 0.000 0.000
7 0.000 0.000 0.000 0.000
8 0.000 0.000 0.000 0.000
9 0.000 0.000 0.000 0.000
10 0.000 0.000 0.000 0.000
11 0.000 0.000 0.000 0.000
12 0.000 0.000 0.000 0.000
13 -0.000 -0.000 0.000 -0.000
14 -0.000 -0.000 0.000 -0.000
15 -0.000 -0.000 0.000 -0.000
16 -0.000 -0.000 0.000 -0.000
17 -0.000 -0.000 0.000 -0.000
18 -0.000 -0.000 0.000 -0.000
19 -0.000 -0.000 0.000 -0.000
20 -0.000 -0.000 0.000 -0.000
21 -0.000 -0.000 0.000 -0.000
22 -0.000 -0.000 0.000 -0.000
23 -0.000 -0.000 0.000 -0.000
24 -0.000 -0.000 0.000 -0.000
25 -0.000 -0.000 0.000 -0.000
26 -0.000 -0.000 0.000 -0.000
27 -0.000 -0.000 0.000 -0.000
28 -0.000 -0.000 0.000 -0.000
29 -0.000 -0.000 0.000 -0.000
30 -0.000 -0.000 0.000 -0.000
31 -0.000 -0.000 0.000 -0.000
32 -0.000 -0.000 0.000 -0.000
33 -0.000 -0.000 0.000 -0.000
34 -0.000 -0.000 0.000 -0.000
35 -0.000 -0.000 0.000 -0.000
36 -0.000 -0.000 0.000 -0.000
--------------------------------------------------
tot -0.00 -0.00 0.00 -0.00
total amount of memory used by VASP MPI-rank0 79496. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 31703. kBytes
fftplans : 2232. kBytes
grid : 8987. kBytes
one-center: 1119. kBytes
wavefun : 5455. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 277.926
User time (sec): 272.435
System time (sec): 5.491
Elapsed time (sec): 281.444
Maximum memory used (kb): 194312.
Average memory used (kb): 0.
Minor page faults: 72818
Major page faults: 3
Voluntary context switches: 1769