iterations/neb0_image05_iter243_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 07:50:44
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
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
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential 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
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.257 0.491- 5 1.63 6 1.65
2 0.579 0.504 0.515- 8 1.66 6 1.66
3 0.266 0.364 0.626- 5 1.62 7 1.66
4 0.169 0.604 0.528- 18 0.98 7 1.67
5 0.326 0.229 0.559- 10 1.49 9 1.49 3 1.62 1 1.63
6 0.608 0.346 0.471- 12 1.49 11 1.50 1 1.65 2 1.66
7 0.235 0.524 0.659- 13 1.49 14 1.50 3 1.66 4 1.67
8 0.574 0.658 0.454- 15 1.49 16 1.51 17 1.52 2 1.66
9 0.339 0.125 0.666- 5 1.49
10 0.234 0.182 0.451- 5 1.49
11 0.648 0.339 0.327- 6 1.50
12 0.714 0.290 0.559- 6 1.49
13 0.137 0.530 0.770- 7 1.49
14 0.365 0.592 0.693- 7 1.50
15 0.511 0.748 0.554- 8 1.49
16 0.487 0.652 0.330- 8 1.51
17 0.713 0.708 0.421- 8 1.52
18 0.234 0.620 0.457- 4 0.98
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471308150 0.256981250 0.491466180
0.579323190 0.504037390 0.514968740
0.266213500 0.364414970 0.626253140
0.168892280 0.603936980 0.528404030
0.325746410 0.228931240 0.559321410
0.608160550 0.346153000 0.471008660
0.235450380 0.524319960 0.658718380
0.573566530 0.657684520 0.453546420
0.338540340 0.124871770 0.665854530
0.234157120 0.182188610 0.450910070
0.648062320 0.338869500 0.326819330
0.714399600 0.290165070 0.558977350
0.136753090 0.530083790 0.770174630
0.364980250 0.591747260 0.692901660
0.510737900 0.747999740 0.553570870
0.487060090 0.651917770 0.329580390
0.712807550 0.708314850 0.421091300
0.233926780 0.619900410 0.457491100
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35
number of dos NEDOS = 301 number of ions NIONS = 18
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 4 4 10
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-26a.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 = 16.00 28.09 1.00
Ionic Valenz
ZVAL = 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 50.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.71E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 55.56 374.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744
Thomas-Fermi vector in A = 1.655972
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
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
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 10
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.47130815 0.25698125 0.49146618
0.57932319 0.50403739 0.51496874
0.26621350 0.36441497 0.62625314
0.16889228 0.60393698 0.52840403
0.32574641 0.22893124 0.55932141
0.60816055 0.34615300 0.47100866
0.23545038 0.52431996 0.65871838
0.57356653 0.65768452 0.45354642
0.33854034 0.12487177 0.66585453
0.23415712 0.18218861 0.45091007
0.64806232 0.33886950 0.32681933
0.71439960 0.29016507 0.55897735
0.13675309 0.53008379 0.77017463
0.36498025 0.59174726 0.69290166
0.51073790 0.74799974 0.55357087
0.48706009 0.65191777 0.32958039
0.71280755 0.70831485 0.42109130
0.23392678 0.61990041 0.45749110
position of ions in cartesian coordinates (Angst):
4.71308150 2.56981250 4.91466180
5.79323190 5.04037390 5.14968740
2.66213500 3.64414970 6.26253140
1.68892280 6.03936980 5.28404030
3.25746410 2.28931240 5.59321410
6.08160550 3.46153000 4.71008660
2.35450380 5.24319960 6.58718380
5.73566530 6.57684520 4.53546420
3.38540340 1.24871770 6.65854530
2.34157120 1.82188610 4.50910070
6.48062320 3.38869500 3.26819330
7.14399600 2.90165070 5.58977350
1.36753090 5.30083790 7.70174630
3.64980250 5.91747260 6.92901660
5.10737900 7.47999740 5.53570870
4.87060090 6.51917770 3.29580390
7.12807550 7.08314850 4.21091300
2.33926780 6.19900410 4.57491100
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
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 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3663417E+03 (-0.1429021E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.62705391
-Hartree energ DENC = -2694.89358143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75911424
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00577504
eigenvalues EBANDS = -268.88145219
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.34172755 eV
energy without entropy = 366.33595251 energy(sigma->0) = 366.33980254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3624086E+03 (-0.3478343E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.62705391
-Hartree energ DENC = -2694.89358143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75911424
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00329598
eigenvalues EBANDS = -631.28755895
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.93314173 eV
energy without entropy = 3.92984575 energy(sigma->0) = 3.93204307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9928339E+02 (-0.9893397E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.62705391
-Hartree energ DENC = -2694.89358143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75911424
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01652000
eigenvalues EBANDS = -730.58417662
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.35025192 eV
energy without entropy = -95.36677192 energy(sigma->0) = -95.35575859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4648418E+01 (-0.4635765E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.62705391
-Hartree energ DENC = -2694.89358143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75911424
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02160511
eigenvalues EBANDS = -735.23768018
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.99867036 eV
energy without entropy = -100.02027548 energy(sigma->0) = -100.00587207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9092303E-01 (-0.9087330E-01)
number of electron 49.9999957 magnetization
augmentation part 2.6678460 magnetization
Broyden mixing:
rms(total) = 0.22007E+01 rms(broyden)= 0.21996E+01
rms(prec ) = 0.27112E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.62705391
-Hartree energ DENC = -2694.89358143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75911424
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02123349
eigenvalues EBANDS = -735.32823158
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.08959339 eV
energy without entropy = -100.11082688 energy(sigma->0) = -100.09667122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8536607E+01 (-0.3114181E+01)
number of electron 49.9999964 magnetization
augmentation part 2.1001984 magnetization
Broyden mixing:
rms(total) = 0.11562E+01 rms(broyden)= 0.11558E+01
rms(prec ) = 0.12890E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1564
1.1564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.62705391
-Hartree energ DENC = -2797.10212738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.47829668
PAW double counting = 3076.11914945 -3014.50681287
entropy T*S EENTRO = 0.02726170
eigenvalues EBANDS = -629.83095952
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.55298684 eV
energy without entropy = -91.58024854 energy(sigma->0) = -91.56207408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7903666E+00 (-0.1765680E+00)
number of electron 49.9999965 magnetization
augmentation part 2.0170786 magnetization
Broyden mixing:
rms(total) = 0.48092E+00 rms(broyden)= 0.48086E+00
rms(prec ) = 0.58662E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2573
1.1386 1.3761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.62705391
-Hartree energ DENC = -2822.29054030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.49779232
PAW double counting = 4638.26716633 -4576.73888772
entropy T*S EENTRO = 0.02256802
eigenvalues EBANDS = -605.78292395
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76262021 eV
energy without entropy = -90.78518823 energy(sigma->0) = -90.77014288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3723988E+00 (-0.5392332E-01)
number of electron 49.9999964 magnetization
augmentation part 2.0397622 magnetization
Broyden mixing:
rms(total) = 0.16739E+00 rms(broyden)= 0.16737E+00
rms(prec ) = 0.22852E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4644
2.1987 1.0973 1.0973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.62705391
-Hartree energ DENC = -2837.18539472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.72052875
PAW double counting = 5332.95699241 -5271.43124424
entropy T*S EENTRO = 0.01829530
eigenvalues EBANDS = -591.73160405
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39022145 eV
energy without entropy = -90.40851674 energy(sigma->0) = -90.39631988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8652903E-01 (-0.1300884E-01)
number of electron 49.9999963 magnetization
augmentation part 2.0421972 magnetization
Broyden mixing:
rms(total) = 0.42883E-01 rms(broyden)= 0.42860E-01
rms(prec ) = 0.85591E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5227
2.3892 1.1000 1.1000 1.5018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.62705391
-Hartree energ DENC = -2853.10985623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.74176668
PAW double counting = 5632.67791700 -5571.21099897
entropy T*S EENTRO = 0.01771128
eigenvalues EBANDS = -576.68243729
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30369242 eV
energy without entropy = -90.32140370 energy(sigma->0) = -90.30959618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.6688498E-02 (-0.4381829E-02)
number of electron 49.9999964 magnetization
augmentation part 2.0320282 magnetization
Broyden mixing:
rms(total) = 0.31463E-01 rms(broyden)= 0.31447E-01
rms(prec ) = 0.55176E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5619
2.2776 2.2776 0.9563 1.1492 1.1492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.62705391
-Hartree energ DENC = -2861.58974460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.09915520
PAW double counting = 5666.03966851 -5604.58676508
entropy T*S EENTRO = 0.01822917
eigenvalues EBANDS = -568.53975223
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29700392 eV
energy without entropy = -90.31523309 energy(sigma->0) = -90.30308031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3920561E-02 (-0.8483511E-03)
number of electron 49.9999964 magnetization
augmentation part 2.0364194 magnetization
Broyden mixing:
rms(total) = 0.11681E-01 rms(broyden)= 0.11676E-01
rms(prec ) = 0.32141E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5561
2.6360 2.0574 0.9927 1.2595 1.1957 1.1957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.62705391
-Hartree energ DENC = -2862.47280696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02693012
PAW double counting = 5604.64126254 -5543.15023520
entropy T*S EENTRO = 0.01911830
eigenvalues EBANDS = -567.62739839
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30092448 eV
energy without entropy = -90.32004278 energy(sigma->0) = -90.30729725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.2189013E-02 (-0.5847623E-03)
number of electron 49.9999964 magnetization
augmentation part 2.0386474 magnetization
Broyden mixing:
rms(total) = 0.13369E-01 rms(broyden)= 0.13362E-01
rms(prec ) = 0.24865E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5066
2.6081 2.6081 0.9503 1.1237 1.1237 1.0662 1.0662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.62705391
-Hartree energ DENC = -2865.31316538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.12215071
PAW double counting = 5612.55157703 -5551.05406321
entropy T*S EENTRO = 0.02028048
eigenvalues EBANDS = -564.89209822
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30311350 eV
energy without entropy = -90.32339397 energy(sigma->0) = -90.30987365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 794
total energy-change (2. order) :-0.2587275E-02 (-0.2400841E-03)
number of electron 49.9999964 magnetization
augmentation part 2.0359854 magnetization
Broyden mixing:
rms(total) = 0.88115E-02 rms(broyden)= 0.88027E-02
rms(prec ) = 0.17366E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6152
3.0324 2.4982 2.1232 0.9665 1.0873 1.0873 1.0635 1.0635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.62705391
-Hartree energ DENC = -2866.55937250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.12908602
PAW double counting = 5600.98871422 -5539.49044031
entropy T*S EENTRO = 0.02207233
eigenvalues EBANDS = -563.65796563
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30570077 eV
energy without entropy = -90.32777310 energy(sigma->0) = -90.31305821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.2987842E-02 (-0.1295173E-03)
number of electron 49.9999964 magnetization
augmentation part 2.0351148 magnetization
Broyden mixing:
rms(total) = 0.94546E-02 rms(broyden)= 0.94369E-02
rms(prec ) = 0.16619E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4576
3.0294 2.4669 2.2062 0.9710 1.0938 1.0938 1.0436 1.0436 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.62705391
-Hartree energ DENC = -2867.94240585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.16015357
PAW double counting = 5609.94640833 -5548.44730965
entropy T*S EENTRO = 0.02504264
eigenvalues EBANDS = -562.31278275
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30868861 eV
energy without entropy = -90.33373126 energy(sigma->0) = -90.31703616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.5956179E-05 (-0.2730607E-04)
number of electron 49.9999964 magnetization
augmentation part 2.0349354 magnetization
Broyden mixing:
rms(total) = 0.92058E-02 rms(broyden)= 0.92050E-02
rms(prec ) = 0.16205E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3275
3.0522 2.4874 2.1443 0.9853 1.0927 1.0927 1.0207 1.0207 0.3588 0.0202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.62705391
-Hartree energ DENC = -2867.94059226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.16018257
PAW double counting = 5609.95733228 -5548.45822945
entropy T*S EENTRO = 0.02501657
eigenvalues EBANDS = -562.31460938
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30869457 eV
energy without entropy = -90.33371114 energy(sigma->0) = -90.31703342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1149407E-03 (-0.6744724E-06)
number of electron 49.9999964 magnetization
augmentation part 2.0349290 magnetization
Broyden mixing:
rms(total) = 0.90819E-02 rms(broyden)= 0.90818E-02
rms(prec ) = 0.16186E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3161
3.1374 2.4791 2.1813 1.0043 1.0043 1.0983 1.0983 0.9962 0.7169 0.6953
0.0652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.62705391
-Hartree energ DENC = -2867.94608947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15957791
PAW double counting = 5609.42657166 -5547.92756396
entropy T*S EENTRO = 0.02514924
eigenvalues EBANDS = -562.30865999
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30880951 eV
energy without entropy = -90.33395875 energy(sigma->0) = -90.31719259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.6838544E-03 (-0.5164104E-04)
number of electron 49.9999964 magnetization
augmentation part 2.0360989 magnetization
Broyden mixing:
rms(total) = 0.11111E-01 rms(broyden)= 0.11108E-01
rms(prec ) = 0.17715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5603
2.3337 2.3337 3.1425 2.4078 2.1824 1.0993 1.0993 1.0990 1.0990 0.9095
0.9532 0.0635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.62705391
-Hartree energ DENC = -2867.82690150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14611787
PAW double counting = 5603.81035619 -5542.30914283
entropy T*S EENTRO = 0.02622048
eigenvalues EBANDS = -562.41834867
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30949336 eV
energy without entropy = -90.33571385 energy(sigma->0) = -90.31823352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.8491283E-03 (-0.9490434E-04)
number of electron 49.9999964 magnetization
augmentation part 2.0368281 magnetization
Broyden mixing:
rms(total) = 0.25106E-01 rms(broyden)= 0.25105E-01
rms(prec ) = 0.27556E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6565
4.1871 2.5749 2.5749 2.3854 2.3854 1.0781 1.0781 1.1858 1.1858 0.9924
0.9215 0.9215 0.0636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.62705391
-Hartree energ DENC = -2867.87623108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.13951155
PAW double counting = 5604.78005649 -5543.27688042
entropy T*S EENTRO = 0.02628298
eigenvalues EBANDS = -562.36528710
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31034249 eV
energy without entropy = -90.33662547 energy(sigma->0) = -90.31910348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) :-0.1248527E-02 (-0.9611332E-04)
number of electron 49.9999964 magnetization
augmentation part 2.0369783 magnetization
Broyden mixing:
rms(total) = 0.26732E-01 rms(broyden)= 0.26730E-01
rms(prec ) = 0.29141E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5615
4.4496 2.2106 2.2106 2.5637 2.2900 1.0958 1.0958 1.1844 1.1844 1.0702
0.9610 0.9610 0.5199 0.0636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.62705391
-Hartree energ DENC = -2868.30385989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14379834
PAW double counting = 5600.38166168 -5538.87937595
entropy T*S EENTRO = 0.02571044
eigenvalues EBANDS = -561.94173073
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31159102 eV
energy without entropy = -90.33730146 energy(sigma->0) = -90.32016117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.2907870E-03 (-0.9838365E-04)
number of electron 49.9999964 magnetization
augmentation part 2.0370012 magnetization
Broyden mixing:
rms(total) = 0.15736E-01 rms(broyden)= 0.15731E-01
rms(prec ) = 0.19335E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5537
3.7391 2.7607 2.7607 2.6837 2.2857 1.1707 1.1707 1.1510 1.1510 0.9396
0.9468 0.9468 0.7676 0.7676 0.0636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.62705391
-Hartree energ DENC = -2868.35751911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14741318
PAW double counting = 5599.98972173 -5538.48769094
entropy T*S EENTRO = 0.02646492
eigenvalues EBANDS = -561.89189512
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31130023 eV
energy without entropy = -90.33776516 energy(sigma->0) = -90.32012187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.7422915E-03 (-0.3505810E-04)
number of electron 49.9999964 magnetization
augmentation part 2.0371398 magnetization
Broyden mixing:
rms(total) = 0.24624E-01 rms(broyden)= 0.24623E-01
rms(prec ) = 0.26310E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6593
6.0901 2.8910 2.2455 2.2455 2.2994 1.8331 1.1758 1.1758 0.9776 0.9776
0.9179 0.9835 0.9835 0.8442 0.8442 0.0636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.62705391
-Hartree energ DENC = -2868.30187748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.13909364
PAW double counting = 5600.56273605 -5539.05937439
entropy T*S EENTRO = 0.02594583
eigenvalues EBANDS = -561.94077128
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31204252 eV
energy without entropy = -90.33798835 energy(sigma->0) = -90.32069113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2441479E-03 (-0.3311158E-04)
number of electron 49.9999964 magnetization
augmentation part 2.0368612 magnetization
Broyden mixing:
rms(total) = 0.20308E-01 rms(broyden)= 0.20307E-01
rms(prec ) = 0.22172E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6574
6.6627 3.1321 2.2228 2.2228 2.4724 1.9130 1.2775 1.0428 1.0428 1.1057
1.1057 0.7453 0.7453 0.9172 0.8469 0.6574 0.0636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.62705391
-Hartree energ DENC = -2868.41635973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14410985
PAW double counting = 5602.93167241 -5541.42937421
entropy T*S EENTRO = 0.02639723
eigenvalues EBANDS = -561.83093732
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31228667 eV
energy without entropy = -90.33868390 energy(sigma->0) = -90.32108575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1866616E-03 (-0.9567037E-05)
number of electron 49.9999964 magnetization
augmentation part 2.0365832 magnetization
Broyden mixing:
rms(total) = 0.21087E-01 rms(broyden)= 0.21086E-01
rms(prec ) = 0.23302E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6544
6.7894 3.3446 2.0074 2.0074 2.4722 2.1327 1.5948 1.0692 1.0692 0.8077
0.8077 1.0813 1.0813 0.9347 0.9347 0.9258 0.6562 0.0636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.62705391
-Hartree energ DENC = -2868.45449495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14551654
PAW double counting = 5602.86263296 -5541.36062344
entropy T*S EENTRO = 0.02643156
eigenvalues EBANDS = -561.79414110
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31247333 eV
energy without entropy = -90.33890489 energy(sigma->0) = -90.32128385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 614
total energy-change (2. order) :-0.2363762E-03 (-0.2350920E-04)
number of electron 49.9999964 magnetization
augmentation part 2.0367920 magnetization
Broyden mixing:
rms(total) = 0.25122E-01 rms(broyden)= 0.25122E-01
rms(prec ) = 0.27653E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6077
6.6534 3.3120 2.5589 1.9420 1.9420 1.9355 1.9355 1.1010 1.1010 1.1363
1.1363 0.9667 0.9433 0.9433 0.8039 0.8039 0.6339 0.6339 0.0636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.62705391
-Hartree energ DENC = -2868.40260251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14242593
PAW double counting = 5602.02539343 -5540.52270097
entropy T*S EENTRO = 0.02632842
eigenvalues EBANDS = -561.84375910
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31270971 eV
energy without entropy = -90.33903813 energy(sigma->0) = -90.32148585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1015869E-03 (-0.4050986E-05)
number of electron 49.9999964 magnetization
augmentation part 2.0368192 magnetization
Broyden mixing:
rms(total) = 0.26172E-01 rms(broyden)= 0.26171E-01
rms(prec ) = 0.28858E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5647
6.6697 3.4025 2.6206 1.8799 1.8799 1.9757 1.9757 1.0965 1.0965 1.1440
1.1440 0.8306 0.8306 0.9414 0.8951 0.8951 0.6720 0.6720 0.6089 0.0636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.62705391
-Hartree energ DENC = -2868.40230200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14273712
PAW double counting = 5602.20400426 -5540.70143841
entropy T*S EENTRO = 0.02636433
eigenvalues EBANDS = -561.84438171
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31281130 eV
energy without entropy = -90.33917563 energy(sigma->0) = -90.32159941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4493068E-04 (-0.3011315E-05)
number of electron 49.9999964 magnetization
augmentation part 2.0367582 magnetization
Broyden mixing:
rms(total) = 0.27799E-01 rms(broyden)= 0.27799E-01
rms(prec ) = 0.30461E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6350
6.6819 3.2709 1.9934 1.9934 2.6260 2.1490 2.1490 1.7883 1.7883 0.8114
0.8114 1.0790 1.0790 1.0093 1.0093 0.9056 0.9056 0.8905 0.6649 0.6649
0.0636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.62705391
-Hartree energ DENC = -2868.39854951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14252045
PAW double counting = 5601.96486007 -5540.46237394
entropy T*S EENTRO = 0.02634046
eigenvalues EBANDS = -561.84785886
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31285623 eV
energy without entropy = -90.33919669 energy(sigma->0) = -90.32163638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.1614125E-03 (-0.5127197E-05)
number of electron 49.9999964 magnetization
augmentation part 2.0369410 magnetization
Broyden mixing:
rms(total) = 0.32630E-01 rms(broyden)= 0.32630E-01
rms(prec ) = 0.35400E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6192
6.4614 2.1557 2.1557 2.7370 2.7370 2.5569 2.5569 1.9378 1.9378 0.8104
0.8104 1.0469 1.0469 1.0477 1.0477 0.9063 0.8947 0.8947 0.6512 0.6512
0.5149 0.0636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.62705391
-Hartree energ DENC = -2868.36778262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14053512
PAW double counting = 5599.86517754 -5538.36242948
entropy T*S EENTRO = 0.02631528
eigenvalues EBANDS = -561.87703858
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31301764 eV
energy without entropy = -90.33933292 energy(sigma->0) = -90.32178940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.1250467E-03 (-0.2421289E-05)
number of electron 49.9999964 magnetization
augmentation part 2.0371162 magnetization
Broyden mixing:
rms(total) = 0.34908E-01 rms(broyden)= 0.34908E-01
rms(prec ) = 0.37938E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6277
6.4303 3.1143 3.1143 2.3283 2.3283 2.4675 2.0255 2.0255 2.0478 0.8338
0.8338 1.0292 1.0292 1.0835 1.0835 0.9018 0.9018 0.8907 0.7933 0.7933
0.6589 0.6589 0.0636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.62705391
-Hartree energ DENC = -2868.33954336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.13894662
PAW double counting = 5598.80710990 -5537.30402007
entropy T*S EENTRO = 0.02633424
eigenvalues EBANDS = -561.90417512
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31314269 eV
energy without entropy = -90.33947693 energy(sigma->0) = -90.32192077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.6385978E-04 (-0.2208337E-05)
number of electron 49.9999964 magnetization
augmentation part 2.0371971 magnetization
Broyden mixing:
rms(total) = 0.36497E-01 rms(broyden)= 0.36497E-01
rms(prec ) = 0.39684E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6206
6.2544 3.0865 3.0865 2.3938 2.3938 2.5635 2.5635 2.3502 2.0655 0.8609
0.8609 1.0636 1.0636 1.0919 1.0919 0.8884 0.8973 0.8973 0.8451 0.8451
0.6571 0.6571 0.0636 0.3533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.62705391
-Hartree energ DENC = -2868.32852636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.13830401
PAW double counting = 5598.59611980 -5537.09291207
entropy T*S EENTRO = 0.02633743
eigenvalues EBANDS = -561.91473446
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31320655 eV
energy without entropy = -90.33954398 energy(sigma->0) = -90.32198569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 573
total energy-change (2. order) :-0.1324374E-03 (-0.3140183E-05)
number of electron 49.9999964 magnetization
augmentation part 2.0373439 magnetization
Broyden mixing:
rms(total) = 0.39391E-01 rms(broyden)= 0.39391E-01
rms(prec ) = 0.42860E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5946
6.5832 3.3537 3.3537 2.1964 2.1964 1.7003 1.9766 1.9766 2.2151 2.2151
0.8424 0.8424 1.0586 1.0586 1.0820 1.0820 0.8298 0.8298 0.8958 0.8958
0.8539 0.6661 0.6661 0.0636 0.4315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.62705391
-Hartree energ DENC = -2868.30570289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.13710882
PAW double counting = 5598.15885491 -5536.65535639
entropy T*S EENTRO = 0.02636004
eigenvalues EBANDS = -561.93680856
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31333898 eV
energy without entropy = -90.33969902 energy(sigma->0) = -90.32212566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) : 0.6089957E-04 (-0.4638054E-06)
number of electron 49.9999964 magnetization
augmentation part 2.0373284 magnetization
Broyden mixing:
rms(total) = 0.38309E-01 rms(broyden)= 0.38309E-01
rms(prec ) = 0.41721E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6512
7.1618 4.1840 2.5065 2.5065 2.8251 1.7724 1.7724 2.2289 2.2289 1.8026
1.8026 0.8357 0.8357 0.8535 0.8535 1.0673 1.0673 1.0326 1.0326 0.8953
0.8953 0.6892 0.6892 0.6994 0.6295 0.0636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.62705391
-Hartree energ DENC = -2868.31314146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.13754969
PAW double counting = 5598.46338467 -5536.95995563
entropy T*S EENTRO = 0.02634879
eigenvalues EBANDS = -561.92966925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31327808 eV
energy without entropy = -90.33962687 energy(sigma->0) = -90.32206101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.1417773E-03 (-0.9144658E-06)
number of electron 49.9999964 magnetization
augmentation part 2.0374337 magnetization
Broyden mixing:
rms(total) = 0.39741E-01 rms(broyden)= 0.39740E-01
rms(prec ) = 0.43395E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6120
7.1383 4.0982 2.6908 2.6908 2.8148 1.8892 1.8892 2.2221 2.2221 1.7859
1.7859 0.8393 0.8393 1.0667 1.0667 1.0362 1.0362 0.8539 0.8539 0.8929
0.8929 0.7342 0.6846 0.6846 0.6019 0.0636 0.1491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.62705391
-Hartree energ DENC = -2868.29407809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.13648809
PAW double counting = 5597.65325580 -5536.14966677
entropy T*S EENTRO = 0.02637571
eigenvalues EBANDS = -561.94799970
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31341986 eV
energy without entropy = -90.33979557 energy(sigma->0) = -90.32221177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.7477001E-04 (-0.3719813E-06)
number of electron 49.9999964 magnetization
augmentation part 2.0374323 magnetization
Broyden mixing:
rms(total) = 0.39095E-01 rms(broyden)= 0.39095E-01
rms(prec ) = 0.42663E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7003
6.9660 4.8098 2.8985 2.8985 2.1224 2.1224 2.5282 2.5282 2.3942 2.3942
2.0261 1.0993 1.0993 0.8476 0.8476 1.0827 1.0827 0.9421 0.9421 0.9162
0.9162 0.7291 0.7291 0.6764 0.6764 0.6345 0.6345 0.0636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.62705391
-Hartree energ DENC = -2868.30125228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.13681572
PAW double counting = 5597.91736250 -5536.41384400
entropy T*S EENTRO = 0.02635304
eigenvalues EBANDS = -561.94098517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31334509 eV
energy without entropy = -90.33969813 energy(sigma->0) = -90.32212944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 389
total energy-change (2. order) :-0.2730761E-05 (-0.6399003E-07)
number of electron 49.9999964 magnetization
augmentation part 2.0374323 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.62705391
-Hartree energ DENC = -2868.30086122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.13679580
PAW double counting = 5597.90597992 -5536.40245736
entropy T*S EENTRO = 0.02635341
eigenvalues EBANDS = -561.94136348
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31334782 eV
energy without entropy = -90.33970124 energy(sigma->0) = -90.32213229
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -79.7452 2 -79.7315 3 -79.5952 4 -79.5359 5 -93.0910
6 -93.2992 7 -92.9037 8 -92.9212 9 -39.6705 10 -39.6361
11 -39.8170 12 -39.8095 13 -39.5012 14 -39.2452 15 -39.8818
16 -39.8110 17 -39.7419 18 -43.7827
E-fermi : -5.7954 XC(G=0): -2.6487 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1777 2.00000
2 -23.9492 2.00000
3 -23.6242 2.00000
4 -23.3003 2.00000
5 -14.1140 2.00000
6 -13.3625 2.00000
7 -12.4599 2.00000
8 -11.5302 2.00000
9 -10.5495 2.00000
10 -9.6684 2.00000
11 -9.5874 2.00000
12 -9.2613 2.00000
13 -8.9044 2.00000
14 -8.7408 2.00000
15 -8.4078 2.00000
16 -8.0776 2.00000
17 -7.8137 2.00000
18 -7.7622 2.00000
19 -7.2636 2.00000
20 -6.8850 2.00000
21 -6.7286 2.00000
22 -6.5276 2.00000
23 -6.2999 2.00209
24 -6.0227 2.06822
25 -5.9386 1.93062
26 -0.1348 0.00000
27 0.0620 0.00000
28 0.3265 0.00000
29 0.5742 0.00000
30 0.6929 0.00000
31 1.3129 0.00000
32 1.3965 0.00000
33 1.5600 0.00000
34 1.6590 0.00000
35 1.7754 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1782 2.00000
2 -23.9498 2.00000
3 -23.6247 2.00000
4 -23.3007 2.00000
5 -14.1142 2.00000
6 -13.3629 2.00000
7 -12.4605 2.00000
8 -11.5300 2.00000
9 -10.5506 2.00000
10 -9.6674 2.00000
11 -9.5863 2.00000
12 -9.2610 2.00000
13 -8.9088 2.00000
14 -8.7419 2.00000
15 -8.4073 2.00000
16 -8.0840 2.00000
17 -7.8104 2.00000
18 -7.7582 2.00000
19 -7.2658 2.00000
20 -6.8884 2.00000
21 -6.7288 2.00000
22 -6.5290 2.00000
23 -6.3011 2.00204
24 -6.0231 2.06832
25 -5.9403 1.93599
26 -0.0517 0.00000
27 0.2226 0.00000
28 0.3035 0.00000
29 0.5614 0.00000
30 0.8225 0.00000
31 0.9269 0.00000
32 1.2398 0.00000
33 1.5031 0.00000
34 1.6092 0.00000
35 1.7016 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1781 2.00000
2 -23.9497 2.00000
3 -23.6247 2.00000
4 -23.3008 2.00000
5 -14.1138 2.00000
6 -13.3630 2.00000
7 -12.4613 2.00000
8 -11.5302 2.00000
9 -10.5456 2.00000
10 -9.6773 2.00000
11 -9.5851 2.00000
12 -9.2607 2.00000
13 -8.9018 2.00000
14 -8.7420 2.00000
15 -8.4115 2.00000
16 -8.0828 2.00000
17 -7.8154 2.00000
18 -7.7580 2.00000
19 -7.2645 2.00000
20 -6.8813 2.00000
21 -6.7322 2.00000
22 -6.5275 2.00000
23 -6.3024 2.00198
24 -6.0213 2.06774
25 -5.9369 1.92470
26 -0.1094 0.00000
27 0.1316 0.00000
28 0.5238 0.00000
29 0.5365 0.00000
30 0.6181 0.00000
31 1.0360 0.00000
32 1.3388 0.00000
33 1.4451 0.00000
34 1.5958 0.00000
35 1.7559 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1782 2.00000
2 -23.9497 2.00000
3 -23.6247 2.00000
4 -23.3007 2.00000
5 -14.1142 2.00000
6 -13.3627 2.00000
7 -12.4604 2.00000
8 -11.5308 2.00000
9 -10.5497 2.00000
10 -9.6687 2.00000
11 -9.5878 2.00000
12 -9.2618 2.00000
13 -8.9048 2.00000
14 -8.7414 2.00000
15 -8.4083 2.00000
16 -8.0782 2.00000
17 -7.8143 2.00000
18 -7.7629 2.00000
19 -7.2641 2.00000
20 -6.8859 2.00000
21 -6.7291 2.00000
22 -6.5283 2.00000
23 -6.3010 2.00204
24 -6.0234 2.06841
25 -5.9394 1.93332
26 -0.1375 0.00000
27 0.0695 0.00000
28 0.4668 0.00000
29 0.6524 0.00000
30 0.7413 0.00000
31 0.9290 0.00000
32 1.3754 0.00000
33 1.4846 0.00000
34 1.6248 0.00000
35 1.7013 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1780 2.00000
2 -23.9497 2.00000
3 -23.6248 2.00000
4 -23.3008 2.00000
5 -14.1138 2.00000
6 -13.3632 2.00000
7 -12.4614 2.00000
8 -11.5295 2.00000
9 -10.5464 2.00000
10 -9.6759 2.00000
11 -9.5837 2.00000
12 -9.2599 2.00000
13 -8.9057 2.00000
14 -8.7427 2.00000
15 -8.4103 2.00000
16 -8.0888 2.00000
17 -7.8117 2.00000
18 -7.7534 2.00000
19 -7.2660 2.00000
20 -6.8836 2.00000
21 -6.7316 2.00000
22 -6.5282 2.00000
23 -6.3029 2.00196
24 -6.0205 2.06743
25 -5.9381 1.92877
26 -0.0130 0.00000
27 0.2317 0.00000
28 0.4460 0.00000
29 0.6286 0.00000
30 0.7344 0.00000
31 1.0002 0.00000
32 1.2372 0.00000
33 1.2795 0.00000
34 1.3960 0.00000
35 1.4983 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1780 2.00000
2 -23.9498 2.00000
3 -23.6246 2.00000
4 -23.3009 2.00000
5 -14.1138 2.00000
6 -13.3631 2.00000
7 -12.4613 2.00000
8 -11.5303 2.00000
9 -10.5455 2.00000
10 -9.6771 2.00000
11 -9.5852 2.00000
12 -9.2606 2.00000
13 -8.9018 2.00000
14 -8.7421 2.00000
15 -8.4115 2.00000
16 -8.0828 2.00000
17 -7.8153 2.00000
18 -7.7579 2.00000
19 -7.2645 2.00000
20 -6.8813 2.00000
21 -6.7318 2.00000
22 -6.5276 2.00000
23 -6.3027 2.00197
24 -6.0212 2.06768
25 -5.9369 1.92477
26 -0.1122 0.00000
27 0.1179 0.00000
28 0.5340 0.00000
29 0.7293 0.00000
30 0.8025 0.00000
31 0.9800 0.00000
32 1.1002 0.00000
33 1.3521 0.00000
34 1.4156 0.00000
35 1.6010 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1780 2.00000
2 -23.9499 2.00000
3 -23.6246 2.00000
4 -23.3008 2.00000
5 -14.1142 2.00000
6 -13.3629 2.00000
7 -12.4605 2.00000
8 -11.5300 2.00000
9 -10.5505 2.00000
10 -9.6674 2.00000
11 -9.5864 2.00000
12 -9.2610 2.00000
13 -8.9087 2.00000
14 -8.7419 2.00000
15 -8.4074 2.00000
16 -8.0841 2.00000
17 -7.8104 2.00000
18 -7.7580 2.00000
19 -7.2657 2.00000
20 -6.8886 2.00000
21 -6.7286 2.00000
22 -6.5289 2.00000
23 -6.3012 2.00203
24 -6.0227 2.06822
25 -5.9403 1.93600
26 -0.0532 0.00000
27 0.1796 0.00000
28 0.4501 0.00000
29 0.5933 0.00000
30 0.9175 0.00000
31 1.0172 0.00000
32 1.0869 0.00000
33 1.3040 0.00000
34 1.4875 0.00000
35 1.6291 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1776 2.00000
2 -23.9493 2.00000
3 -23.6244 2.00000
4 -23.3004 2.00000
5 -14.1137 2.00000
6 -13.3630 2.00000
7 -12.4612 2.00000
8 -11.5291 2.00000
9 -10.5459 2.00000
10 -9.6755 2.00000
11 -9.5834 2.00000
12 -9.2596 2.00000
13 -8.9054 2.00000
14 -8.7422 2.00000
15 -8.4102 2.00000
16 -8.0884 2.00000
17 -7.8111 2.00000
18 -7.7529 2.00000
19 -7.2654 2.00000
20 -6.8833 2.00000
21 -6.7307 2.00000
22 -6.5276 2.00000
23 -6.3024 2.00198
24 -6.0199 2.06721
25 -5.9374 1.92649
26 -0.0090 0.00000
27 0.1868 0.00000
28 0.4870 0.00000
29 0.7710 0.00000
30 0.9016 0.00000
31 1.0685 0.00000
32 1.1461 0.00000
33 1.2180 0.00000
34 1.2415 0.00000
35 1.4827 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
pseudopotential strength for first ion, spin component: 1
13.691 -16.776 -0.028 -0.024 0.006 0.036 0.030 -0.007
-16.776 20.586 0.036 0.030 -0.007 -0.045 -0.038 0.009
-0.028 0.036 -10.261 0.012 -0.055 12.676 -0.017 0.074
-0.024 0.030 0.012 -10.246 0.044 -0.017 12.656 -0.059
0.006 -0.007 -0.055 0.044 -10.365 0.074 -0.059 12.815
0.036 -0.045 12.676 -0.017 0.074 -15.579 0.022 -0.099
0.030 -0.038 -0.017 12.656 -0.059 0.022 -15.552 0.079
-0.007 0.009 0.074 -0.059 12.815 -0.099 0.079 -15.766
total augmentation occupancy for first ion, spin component: 1
3.033 0.586 0.099 0.083 -0.026 0.040 0.033 -0.010
0.586 0.142 0.092 0.075 -0.017 0.018 0.015 -0.004
0.099 0.092 2.279 -0.024 0.109 0.288 -0.017 0.076
0.083 0.075 -0.024 2.257 -0.092 -0.017 0.268 -0.061
-0.026 -0.017 0.109 -0.092 2.501 0.076 -0.061 0.432
0.040 0.018 0.288 -0.017 0.076 0.041 -0.005 0.022
0.033 0.015 -0.017 0.268 -0.061 -0.005 0.037 -0.017
-0.010 -0.004 0.076 -0.061 0.432 0.022 -0.017 0.083
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 676.87770 953.52330 -732.77595 -64.81170 -56.29143 -378.90352
Hartree 1341.12385 1400.88030 127.10122 -43.26675 -31.52374 -249.38039
E(xc) -203.79472 -203.23691 -204.06129 -0.03862 -0.06467 -0.36836
Local -2597.49264 -2915.01915 20.65042 106.65842 83.22488 609.83845
n-local 16.05671 15.66066 16.76148 0.28089 -0.54215 -0.46123
augment 7.39277 6.99404 7.41747 0.00100 0.32293 0.98344
Kinetic 748.90420 728.52592 753.88668 0.98303 4.51296 17.99136
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3990821 -5.1387896 -3.4869225 -0.1937440 -0.3612186 -0.3002526
in kB -5.4459323 -8.2332522 -5.5866682 -0.3104123 -0.5787363 -0.4810580
external PRESSURE = -6.4219509 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.499E+02 0.160E+03 0.791E+02 0.523E+02 -.171E+03 -.886E+02 -.175E+01 0.116E+02 0.936E+01 0.803E-02 -.419E-01 -.592E-01
-.930E+02 -.686E+02 -.520E+02 0.887E+02 0.683E+02 0.724E+02 0.450E+01 -.182E+00 -.205E+02 0.221E-01 -.522E-01 -.436E-01
0.103E+03 0.632E+02 -.109E+03 -.110E+03 -.653E+02 0.117E+03 0.629E+01 0.274E+01 -.755E+01 0.257E-01 -.768E-01 -.359E-01
0.157E+03 -.127E+03 0.659E+02 -.196E+03 0.135E+03 -.618E+02 0.391E+02 -.889E+01 -.398E+01 0.581E-01 0.460E-01 -.490E-01
0.773E+02 0.163E+03 -.683E+01 -.791E+02 -.165E+03 0.691E+01 0.139E+01 0.219E+01 0.706E-01 0.941E-01 -.583E-01 -.667E-01
-.149E+03 0.658E+02 0.585E+02 0.153E+03 -.671E+02 -.597E+02 -.368E+01 0.172E+01 0.135E+01 -.601E-01 -.756E-01 -.977E-02
0.310E+02 -.707E+02 -.140E+03 -.299E+02 0.742E+02 0.143E+03 -.866E+00 -.366E+01 -.250E+01 0.967E-02 -.242E-02 0.518E-01
-.371E+02 -.143E+03 0.596E+02 0.365E+02 0.146E+03 -.606E+02 0.747E+00 -.277E+01 0.737E+00 0.654E-02 0.131E-01 -.232E-01
0.301E+01 0.399E+02 -.333E+02 -.271E+01 -.420E+02 0.355E+02 -.248E+00 0.218E+01 -.223E+01 0.417E-02 0.438E-02 -.110E-01
0.327E+02 0.276E+02 0.323E+02 -.346E+02 -.286E+02 -.345E+02 0.192E+01 0.973E+00 0.227E+01 0.128E-01 0.729E-03 0.424E-02
-.236E+02 0.103E+02 0.477E+02 0.243E+02 -.104E+02 -.505E+02 -.840E+00 0.177E+00 0.300E+01 -.633E-02 -.569E-02 0.825E-02
-.404E+02 0.226E+02 -.209E+02 0.427E+02 -.237E+02 0.228E+02 -.228E+01 0.120E+01 -.188E+01 -.900E-02 -.206E-02 -.788E-02
0.298E+02 -.815E+01 -.438E+02 -.318E+02 0.828E+01 0.460E+02 0.210E+01 -.126E+00 -.241E+01 -.112E-01 0.115E-03 0.161E-01
-.220E+02 -.288E+02 -.337E+02 0.245E+02 0.300E+02 0.344E+02 -.268E+01 -.141E+01 -.705E+00 0.156E-01 0.896E-02 0.753E-02
0.297E+01 -.361E+02 -.193E+02 -.431E+01 0.380E+02 0.215E+02 0.133E+01 -.192E+01 -.214E+01 0.797E-03 0.521E-02 -.178E-02
0.119E+02 -.158E+02 0.419E+02 -.134E+02 0.158E+02 -.442E+02 0.167E+01 0.128E+00 0.244E+01 0.545E-03 0.144E-02 -.342E-02
-.331E+02 -.237E+02 0.137E+02 0.355E+02 0.246E+02 -.143E+02 -.276E+01 -.100E+01 0.618E+00 -.309E-03 0.106E-02 -.217E-02
-.389E+02 -.318E+02 0.785E+02 0.439E+02 0.333E+02 -.845E+02 -.523E+01 -.145E+01 0.606E+01 0.470E-01 0.128E-01 -.542E-01
-----------------------------------------------------------------------------------------------
-.389E+02 -.129E+01 0.183E+02 0.000E+00 0.355E-13 -.711E-13 0.387E+02 0.151E+01 -.180E+02 0.218E+00 -.221E+00 -.280E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71308 2.56981 4.91466 0.586810 0.095813 -0.234311
5.79323 5.04037 5.14969 0.234027 -0.463773 -0.137816
2.66213 3.64415 6.26253 -0.267291 0.492501 0.202293
1.68892 6.03937 5.28404 0.235488 -0.283281 0.052972
3.25746 2.28931 5.59321 -0.353686 -0.046167 0.087233
6.08161 3.46153 4.71009 -0.239417 0.337605 0.130902
2.35450 5.24320 6.58718 0.264176 -0.098376 0.002338
5.73567 6.57685 4.53546 0.210801 -0.079907 -0.293022
3.38540 1.24872 6.65855 0.053321 0.060351 -0.056543
2.34157 1.82189 4.50910 0.036950 0.014238 0.040254
6.48062 3.38870 3.26819 -0.080921 0.035811 0.116916
7.14400 2.90165 5.58977 -0.027769 0.058738 0.010701
1.36753 5.30084 7.70175 0.012110 0.001513 -0.209790
3.64980 5.91747 6.92902 -0.199659 -0.216982 0.044045
5.10738 7.48000 5.53571 -0.004892 -0.009204 0.023292
4.87060 6.51918 3.29580 0.178212 0.151440 0.151065
7.12808 7.08315 4.21091 -0.399092 -0.152780 0.015500
2.33927 6.19900 4.57491 -0.239169 0.102459 0.053969
-----------------------------------------------------------------------------------
total drift: 0.012845 -0.002004 0.005320
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3133478218 eV
energy without entropy= -90.3397012351 energy(sigma->0) = -90.32213229
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.974 0.004 4.212
2 1.236 2.959 0.005 4.200
3 1.232 2.987 0.004 4.223
4 1.250 2.938 0.011 4.199
5 0.670 0.961 0.321 1.952
6 0.669 0.942 0.294 1.906
7 0.672 0.946 0.287 1.905
8 0.686 0.967 0.197 1.850
9 0.151 0.001 0.000 0.151
10 0.151 0.001 0.000 0.152
11 0.151 0.001 0.000 0.151
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.149 0.001 0.000 0.149
17 0.147 0.001 0.000 0.148
18 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 9.15 15.69 1.12 25.97
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 166.730
User time (sec): 165.691
System time (sec): 1.040
Elapsed time (sec): 166.783
Maximum memory used (kb): 905172.
Average memory used (kb): N/A
Minor page faults: 192950
Major page faults: 0
Voluntary context switches: 2562