./iterations/neb0_image06_iter241_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 07:45:07
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 0.475 0.234 0.492- 6 1.64 5 1.65
2 0.580 0.485 0.494- 8 1.64 6 1.65
3 0.283 0.352 0.647- 7 1.63 5 1.64
4 0.329 0.578 0.503- 7 1.66 8 1.73
5 0.327 0.217 0.565- 9 1.47 10 1.48 3 1.64 1 1.65
6 0.607 0.326 0.464- 12 1.49 11 1.50 1 1.64 2 1.65
7 0.283 0.515 0.650- 14 1.49 13 1.50 3 1.63 4 1.66
8 0.489 0.615 0.450- 16 1.49 17 1.51 2 1.64 4 1.73
9 0.336 0.108 0.664- 5 1.47
10 0.229 0.186 0.459- 5 1.48
11 0.648 0.314 0.320- 6 1.50
12 0.714 0.285 0.559- 6 1.49
13 0.146 0.548 0.702- 7 1.50
14 0.385 0.573 0.741- 7 1.49
15 0.389 0.810 0.525-
16 0.474 0.636 0.303- 8 1.49
17 0.592 0.719 0.490- 8 1.51
18 0.323 0.773 0.503-
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)
0.474592480 0.234018840 0.492322140
0.579981060 0.485224230 0.493861250
0.283288040 0.351618720 0.647426370
0.328524850 0.577620010 0.502770340
0.327408590 0.216953110 0.564626940
0.607069730 0.325568170 0.463979290
0.283230950 0.514794760 0.649638330
0.489433050 0.615233020 0.450061330
0.335804500 0.108330120 0.663868070
0.228538430 0.185591640 0.458982800
0.648008010 0.314452150 0.320448790
0.714376950 0.284747650 0.559047110
0.146246330 0.547668130 0.702339160
0.384970060 0.573297940 0.740638510
0.389047330 0.809985180 0.524956520
0.474024890 0.635832520 0.303342600
0.592447810 0.718820580 0.489562340
0.323092890 0.772761220 0.503186310
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)
0.47459248 0.23401884 0.49232214
0.57998106 0.48522423 0.49386125
0.28328804 0.35161872 0.64742637
0.32852485 0.57762001 0.50277034
0.32740859 0.21695311 0.56462694
0.60706973 0.32556817 0.46397929
0.28323095 0.51479476 0.64963833
0.48943305 0.61523302 0.45006133
0.33580450 0.10833012 0.66386807
0.22853843 0.18559164 0.45898280
0.64800801 0.31445215 0.32044879
0.71437695 0.28474765 0.55904711
0.14624633 0.54766813 0.70233916
0.38497006 0.57329794 0.74063851
0.38904733 0.80998518 0.52495652
0.47402489 0.63583252 0.30334260
0.59244781 0.71882058 0.48956234
0.32309289 0.77276122 0.50318631
position of ions in cartesian coordinates (Angst):
4.74592480 2.34018840 4.92322140
5.79981060 4.85224230 4.93861250
2.83288040 3.51618720 6.47426370
3.28524850 5.77620010 5.02770340
3.27408590 2.16953110 5.64626940
6.07069730 3.25568170 4.63979290
2.83230950 5.14794760 6.49638330
4.89433050 6.15233020 4.50061330
3.35804500 1.08330120 6.63868070
2.28538430 1.85591640 4.58982800
6.48008010 3.14452150 3.20448790
7.14376950 2.84747650 5.59047110
1.46246330 5.47668130 7.02339160
3.84970060 5.73297940 7.40638510
3.89047330 8.09985180 5.24956520
4.74024890 6.35832520 3.03342600
5.92447810 7.18820580 4.89562340
3.23092890 7.72761220 5.03186310
--------------------------------------------------------------------------------------------------------
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 1340
Maximum index for augmentation-charges 4066 (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 : 640
total energy-change (2. order) : 0.3696619E+03 (-0.1434746E+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 = 1145.33245815
-Hartree energ DENC = -2938.70165854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.40302956
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01043124
eigenvalues EBANDS = -270.08634032
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 369.66187559 eV
energy without entropy = 369.67230683 energy(sigma->0) = 369.66535267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3659782E+03 (-0.3539138E+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 = 1145.33245815
-Hartree energ DENC = -2938.70165854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.40302956
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00241767
eigenvalues EBANDS = -636.07740301
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.68366181 eV
energy without entropy = 3.68124414 energy(sigma->0) = 3.68285592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9879816E+02 (-0.9842263E+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 = 1145.33245815
-Hartree energ DENC = -2938.70165854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.40302956
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01994163
eigenvalues EBANDS = -734.89309097
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.11450219 eV
energy without entropy = -95.13444382 energy(sigma->0) = -95.12114940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4829557E+01 (-0.4813889E+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 = 1145.33245815
-Hartree energ DENC = -2938.70165854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.40302956
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03085615
eigenvalues EBANDS = -739.73356212
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.94405882 eV
energy without entropy = -99.97491497 energy(sigma->0) = -99.95434420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1020738E+00 (-0.1020181E+00)
number of electron 49.9999909 magnetization
augmentation part 2.6790956 magnetization
Broyden mixing:
rms(total) = 0.22360E+01 rms(broyden)= 0.22351E+01
rms(prec ) = 0.27375E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.33245815
-Hartree energ DENC = -2938.70165854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.40302956
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03041461
eigenvalues EBANDS = -739.83519439
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.04613262 eV
energy without entropy = -100.07654723 energy(sigma->0) = -100.05627083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8479976E+01 (-0.3001942E+01)
number of electron 49.9999921 magnetization
augmentation part 2.1102866 magnetization
Broyden mixing:
rms(total) = 0.11703E+01 rms(broyden)= 0.11699E+01
rms(prec ) = 0.13008E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1847
1.1847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.33245815
-Hartree energ DENC = -3039.08799707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.07335597
PAW double counting = 3114.97243489 -3053.30746320
entropy T*S EENTRO = 0.01743890
eigenvalues EBANDS = -636.20153570
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.56615686 eV
energy without entropy = -91.58359576 energy(sigma->0) = -91.57196982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8113296E+00 (-0.1719593E+00)
number of electron 49.9999922 magnetization
augmentation part 2.0218054 magnetization
Broyden mixing:
rms(total) = 0.47888E+00 rms(broyden)= 0.47881E+00
rms(prec ) = 0.58348E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2677
1.1225 1.4129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.33245815
-Hartree energ DENC = -3064.90600674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.14001711
PAW double counting = 4765.45773511 -4703.89592433
entropy T*S EENTRO = 0.01509445
eigenvalues EBANDS = -611.53335220
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75482726 eV
energy without entropy = -90.76992171 energy(sigma->0) = -90.75985874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3698786E+00 (-0.5619260E-01)
number of electron 49.9999922 magnetization
augmentation part 2.0450844 magnetization
Broyden mixing:
rms(total) = 0.16524E+00 rms(broyden)= 0.16523E+00
rms(prec ) = 0.22582E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4641
2.1807 1.1058 1.1058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.33245815
-Hartree energ DENC = -3080.11432525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.36219762
PAW double counting = 5484.57760925 -5423.00751631
entropy T*S EENTRO = 0.01390939
eigenvalues EBANDS = -597.18443274
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38494870 eV
energy without entropy = -90.39885809 energy(sigma->0) = -90.38958516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8653308E-01 (-0.1270153E-01)
number of electron 49.9999922 magnetization
augmentation part 2.0454314 magnetization
Broyden mixing:
rms(total) = 0.42753E-01 rms(broyden)= 0.42731E-01
rms(prec ) = 0.86306E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5250
2.3913 1.0861 1.0861 1.5363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.33245815
-Hartree energ DENC = -3096.35758735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36337872
PAW double counting = 5775.74164747 -5714.22697058
entropy T*S EENTRO = 0.01379161
eigenvalues EBANDS = -581.80028483
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29841562 eV
energy without entropy = -90.31220723 energy(sigma->0) = -90.30301282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9558493E-02 (-0.3630017E-02)
number of electron 49.9999922 magnetization
augmentation part 2.0366914 magnetization
Broyden mixing:
rms(total) = 0.28809E-01 rms(broyden)= 0.28799E-01
rms(prec ) = 0.54183E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6516
2.4985 2.4985 0.9603 1.1502 1.1502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.33245815
-Hartree energ DENC = -3105.17577215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71258457
PAW double counting = 5795.98401872 -5734.48055140
entropy T*S EENTRO = 0.01392443
eigenvalues EBANDS = -573.31067064
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28885713 eV
energy without entropy = -90.30278156 energy(sigma->0) = -90.29349861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.4267474E-02 (-0.1039107E-02)
number of electron 49.9999922 magnetization
augmentation part 2.0433120 magnetization
Broyden mixing:
rms(total) = 0.15792E-01 rms(broyden)= 0.15784E-01
rms(prec ) = 0.31337E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5728
2.6844 2.0046 1.4336 0.9908 1.1616 1.1616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.33245815
-Hartree energ DENC = -3107.73866818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67285638
PAW double counting = 5714.51493703 -5652.96929389
entropy T*S EENTRO = 0.01398148
eigenvalues EBANDS = -570.75454677
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29312460 eV
energy without entropy = -90.30710608 energy(sigma->0) = -90.29778510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.1978418E-02 (-0.2740257E-03)
number of electron 49.9999922 magnetization
augmentation part 2.0405159 magnetization
Broyden mixing:
rms(total) = 0.84304E-02 rms(broyden)= 0.84277E-02
rms(prec ) = 0.20358E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7107
3.3178 2.5528 1.8630 0.9803 1.0407 1.1101 1.1101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.33245815
-Hartree energ DENC = -3110.29212020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77657250
PAW double counting = 5741.40059585 -5679.86024919
entropy T*S EENTRO = 0.01400653
eigenvalues EBANDS = -568.30151786
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29510302 eV
energy without entropy = -90.30910955 energy(sigma->0) = -90.29977186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.4189318E-02 (-0.1981541E-03)
number of electron 49.9999922 magnetization
augmentation part 2.0415061 magnetization
Broyden mixing:
rms(total) = 0.72055E-02 rms(broyden)= 0.72032E-02
rms(prec ) = 0.12087E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6715
3.4391 2.3300 2.3300 0.9405 1.1244 1.1244 1.0417 1.0417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.33245815
-Hartree energ DENC = -3112.06089235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77321651
PAW double counting = 5724.65936271 -5663.10572346
entropy T*S EENTRO = 0.01403555
eigenvalues EBANDS = -566.54690064
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29929234 eV
energy without entropy = -90.31332789 energy(sigma->0) = -90.30397085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.2323834E-02 (-0.5173247E-04)
number of electron 49.9999922 magnetization
augmentation part 2.0406680 magnetization
Broyden mixing:
rms(total) = 0.28905E-02 rms(broyden)= 0.28882E-02
rms(prec ) = 0.67540E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8285
4.9816 2.6564 2.2348 0.9206 1.1389 1.1419 1.1419 1.1202 1.1202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.33245815
-Hartree energ DENC = -3112.74606272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79181819
PAW double counting = 5733.39058590 -5671.84060654
entropy T*S EENTRO = 0.01403008
eigenvalues EBANDS = -565.87899044
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30161617 eV
energy without entropy = -90.31564625 energy(sigma->0) = -90.30629287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.2691417E-02 (-0.4215764E-04)
number of electron 49.9999922 magnetization
augmentation part 2.0402102 magnetization
Broyden mixing:
rms(total) = 0.32765E-02 rms(broyden)= 0.32752E-02
rms(prec ) = 0.50352E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8791
5.8615 2.7096 2.3417 1.7684 1.0976 1.0976 0.9259 0.9259 1.0315 1.0315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.33245815
-Hartree energ DENC = -3113.19517873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79295886
PAW double counting = 5735.76680069 -5674.21832427
entropy T*S EENTRO = 0.01403429
eigenvalues EBANDS = -565.43220777
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30430759 eV
energy without entropy = -90.31834188 energy(sigma->0) = -90.30898569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) :-0.1403998E-02 (-0.1551321E-04)
number of electron 49.9999922 magnetization
augmentation part 2.0401949 magnetization
Broyden mixing:
rms(total) = 0.17696E-02 rms(broyden)= 0.17690E-02
rms(prec ) = 0.27998E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0072
6.7662 3.1596 2.5638 1.9572 1.1048 1.1048 1.2976 1.1389 1.1389 0.9100
0.9377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.33245815
-Hartree energ DENC = -3113.28399732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79106513
PAW double counting = 5736.87827338 -5675.33032214
entropy T*S EENTRO = 0.01403696
eigenvalues EBANDS = -565.34237695
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30571159 eV
energy without entropy = -90.31974855 energy(sigma->0) = -90.31039058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.8984033E-03 (-0.1849525E-04)
number of electron 49.9999922 magnetization
augmentation part 2.0407884 magnetization
Broyden mixing:
rms(total) = 0.16956E-02 rms(broyden)= 0.16945E-02
rms(prec ) = 0.21968E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0183
7.1048 3.5654 2.5826 2.0894 1.6071 1.0698 1.0698 1.1279 1.1279 0.9763
0.9763 0.9219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.33245815
-Hartree energ DENC = -3113.15881442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78230393
PAW double counting = 5734.80068679 -5673.25142810
entropy T*S EENTRO = 0.01403289
eigenvalues EBANDS = -565.46100043
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30660999 eV
energy without entropy = -90.32064288 energy(sigma->0) = -90.31128762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 557
total energy-change (2. order) :-0.2316612E-03 (-0.2742850E-05)
number of electron 49.9999922 magnetization
augmentation part 2.0406376 magnetization
Broyden mixing:
rms(total) = 0.81179E-03 rms(broyden)= 0.81162E-03
rms(prec ) = 0.10542E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0213
7.4037 3.9097 2.5569 2.4225 1.6815 1.1355 1.1355 1.1287 1.1287 1.0403
1.0403 0.9136 0.7802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.33245815
-Hartree energ DENC = -3113.15846334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78242044
PAW double counting = 5734.26425865 -5672.71518296
entropy T*S EENTRO = 0.01403328
eigenvalues EBANDS = -565.46151707
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30684165 eV
energy without entropy = -90.32087493 energy(sigma->0) = -90.31151941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.9183689E-04 (-0.2783482E-05)
number of electron 49.9999922 magnetization
augmentation part 2.0405556 magnetization
Broyden mixing:
rms(total) = 0.50701E-03 rms(broyden)= 0.50627E-03
rms(prec ) = 0.67060E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9536
7.4195 4.0348 2.5708 2.2867 1.7168 1.1038 1.1038 0.9227 0.9807 0.9807
1.0992 1.0992 1.0155 1.0155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.33245815
-Hartree energ DENC = -3113.14392177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78184007
PAW double counting = 5734.05854553 -5672.50928702
entropy T*S EENTRO = 0.01403184
eigenvalues EBANDS = -565.47575148
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30693349 eV
energy without entropy = -90.32096533 energy(sigma->0) = -90.31161077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 514
total energy-change (2. order) :-0.2451081E-04 (-0.4492465E-06)
number of electron 49.9999922 magnetization
augmentation part 2.0405883 magnetization
Broyden mixing:
rms(total) = 0.26833E-03 rms(broyden)= 0.26826E-03
rms(prec ) = 0.37716E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0167
7.7853 4.5088 2.6750 2.6750 1.7760 1.1611 1.1611 1.4368 1.1257 1.1257
1.0658 1.0658 0.9413 0.8738 0.8738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.33245815
-Hartree energ DENC = -3113.13800078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78163569
PAW double counting = 5734.25253223 -5672.70329661
entropy T*S EENTRO = 0.01403059
eigenvalues EBANDS = -565.48146846
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30695800 eV
energy without entropy = -90.32098859 energy(sigma->0) = -90.31163486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.3667891E-04 (-0.7109699E-06)
number of electron 49.9999922 magnetization
augmentation part 2.0405932 magnetization
Broyden mixing:
rms(total) = 0.24496E-03 rms(broyden)= 0.24470E-03
rms(prec ) = 0.31965E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9805
7.8644 4.6300 2.8493 2.5506 1.7061 1.7061 1.0888 1.0888 1.1198 1.1198
1.1408 1.1408 0.9612 0.9612 0.9291 0.8312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.33245815
-Hartree energ DENC = -3113.13480274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78166378
PAW double counting = 5734.28951569 -5672.74028815
entropy T*S EENTRO = 0.01403030
eigenvalues EBANDS = -565.48472291
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30699468 eV
energy without entropy = -90.32102498 energy(sigma->0) = -90.31167144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5351798E-05 (-0.1344490E-06)
number of electron 49.9999922 magnetization
augmentation part 2.0405932 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.33245815
-Hartree energ DENC = -3113.14327738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78213221
PAW double counting = 5734.46240095 -5672.91317684
entropy T*S EENTRO = 0.01403097
eigenvalues EBANDS = -565.47671928
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30700003 eV
energy without entropy = -90.32103100 energy(sigma->0) = -90.31167702
--------------------------------------------------------------------------------------------------------
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 -79.7433 2 -79.6367 3 -79.7864 4 -79.5887 5 -93.1582
6 -93.1038 7 -93.1376 8 -93.4049 9 -39.6892 10 -39.7259
11 -39.6417 12 -39.5878 13 -39.6927 14 -39.5653 15 -40.5736
16 -39.6961 17 -39.7029 18 -40.8007
E-fermi : -5.6840 XC(G=0): -2.5626 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3123 2.00000
2 -23.8105 2.00000
3 -23.7086 2.00000
4 -23.1780 2.00000
5 -14.1971 2.00000
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.774 20.584 0.046 0.025 -0.006 -0.058 -0.032 0.008
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total augmentation occupancy for first ion, spin component: 1
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-0.007 -0.003 0.068 -0.068 0.425 0.019 -0.019 0.081
------------------------ 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 474.26329 1275.84972 -604.78269 -23.74634 -90.54415 -557.13173
Hartree 1105.05079 1711.71000 296.38482 -29.26663 -62.89839 -368.72043
E(xc) -204.09315 -203.68136 -204.87589 -0.02689 0.03856 -0.44150
Local -2151.85260 -3546.46219 -286.37632 54.05194 153.51432 911.29196
n-local 15.52162 14.55957 15.37072 2.18577 -1.58697 0.23204
augment 7.14690 6.89344 7.96878 -0.28818 0.16249 0.47375
Kinetic 739.37033 734.87400 765.66722 -5.41645 1.87278 15.78699
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.0597668 1.2762229 -3.1103200 -2.5067752 0.5586472 1.4910791
in kB -11.3109984 2.0447354 -4.9832842 -4.0162983 0.8950519 2.3889732
external PRESSURE = -4.7498491 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
-----------------------------------------------------------------------------------------------
-.513E+02 0.185E+03 0.732E+02 0.534E+02 -.200E+03 -.813E+02 -.230E+01 0.148E+02 0.810E+01 -.126E-03 -.416E-03 -.338E-04
-.191E+03 -.664E+02 -.137E+02 0.205E+03 0.728E+02 0.282E+02 -.138E+02 -.680E+01 -.146E+02 0.772E-04 0.188E-03 0.309E-03
0.137E+03 0.715E+02 -.161E+03 -.146E+03 -.778E+02 0.176E+03 0.927E+01 0.611E+01 -.161E+02 -.397E-04 -.171E-03 0.369E-03
0.148E+03 -.116E+03 0.999E+02 -.164E+03 0.121E+03 -.119E+03 0.172E+02 -.512E+01 0.193E+02 0.117E-03 0.420E-04 0.215E-03
0.961E+02 0.155E+03 -.456E+01 -.982E+02 -.159E+03 0.487E+01 0.237E+01 0.325E+01 -.338E+00 0.823E-04 0.886E-04 0.171E-03
-.167E+03 0.766E+02 0.623E+02 0.170E+03 -.769E+02 -.629E+02 -.268E+01 0.457E+00 0.659E+00 -.190E-03 -.620E-04 0.288E-04
0.944E+02 -.914E+02 -.140E+03 -.934E+02 0.934E+02 0.143E+03 -.889E+00 -.160E+01 -.315E+01 -.559E-04 -.372E-03 0.460E-03
-.499E+02 -.153E+03 0.865E+02 0.557E+02 0.154E+03 -.915E+02 -.616E+01 -.621E+00 0.485E+01 0.301E-03 0.162E-03 -.802E-04
0.622E+01 0.408E+02 -.327E+02 -.601E+01 -.434E+02 0.350E+02 -.183E+00 0.240E+01 -.221E+01 0.388E-05 -.943E-04 0.604E-04
0.386E+02 0.237E+02 0.317E+02 -.409E+02 -.243E+02 -.341E+02 0.215E+01 0.703E+00 0.230E+01 -.628E-06 -.343E-04 -.224E-04
-.265E+02 0.119E+02 0.481E+02 0.273E+02 -.122E+02 -.510E+02 -.868E+00 0.194E+00 0.300E+01 0.338E-04 -.377E-04 -.114E-03
-.446E+02 0.192E+02 -.231E+02 0.468E+02 -.201E+02 0.250E+02 -.227E+01 0.844E+00 -.204E+01 0.541E-04 -.212E-04 0.663E-04
0.447E+02 -.177E+02 -.263E+02 -.473E+02 0.185E+02 0.270E+02 0.280E+01 -.599E+00 -.118E+01 -.354E-04 -.400E-06 0.107E-03
-.171E+02 -.248E+02 -.495E+02 0.193E+02 0.258E+02 0.518E+02 -.215E+01 -.129E+01 -.192E+01 0.258E-04 0.536E-04 0.106E-03
-.117E+02 -.368E+02 -.817E+01 0.146E+02 0.394E+02 0.926E+01 -.373E+01 -.227E+01 -.136E+01 0.492E-04 0.111E-03 0.263E-04
-.225E+01 -.191E+02 0.528E+02 0.178E+01 0.194E+02 -.559E+02 0.286E+00 -.476E+00 0.312E+01 0.354E-04 0.810E-04 -.110E-03
-.349E+02 -.396E+02 -.307E+01 0.363E+02 0.417E+02 0.419E+01 -.222E+01 -.193E+01 -.658E+00 -.353E-04 0.876E-04 -.188E-04
0.303E+02 -.289E+02 0.796E+01 -.334E+02 0.278E+02 -.889E+01 0.400E+01 0.218E+01 0.121E+01 0.193E-04 0.111E-03 0.162E-04
-----------------------------------------------------------------------------------------------
-.793E+00 -.103E+02 0.950E+00 0.000E+00 -.107E-13 0.231E-13 0.802E+00 0.102E+02 -.944E+00 0.316E-03 -.284E-03 0.156E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74592 2.34019 4.92322 -0.277549 -0.047362 -0.006706
5.79981 4.85224 4.93861 -0.083214 -0.451017 -0.120808
2.83288 3.51619 6.47426 0.116916 -0.240417 -0.104610
3.28525 5.77620 5.02770 0.968868 -0.222719 -0.257421
3.27409 2.16953 5.64627 0.273654 -0.027230 -0.032377
6.07070 3.25568 4.63979 0.332174 0.197673 0.024632
2.83231 5.14795 6.49638 0.037068 0.324957 0.317494
4.89433 6.15233 4.50061 -0.377148 -0.473748 -0.181168
3.35805 1.08330 6.63868 0.032862 -0.193298 0.129254
2.28538 1.85592 4.58983 -0.100271 0.053384 -0.092628
6.48008 3.14452 3.20449 -0.081268 -0.166795 0.132714
7.14377 2.84748 5.59047 -0.015625 -0.053897 -0.115342
1.46246 5.47668 7.02339 0.193028 0.222604 -0.499266
3.84970 5.73298 7.40639 0.076532 -0.209780 0.339194
3.89047 8.09985 5.24957 -0.867624 0.258608 -0.277764
4.74025 6.35833 3.03343 -0.186371 -0.155615 0.012082
5.92448 7.18821 4.89562 -0.870872 0.164695 0.457633
3.23093 7.72761 5.03186 0.828840 1.019957 0.275085
-----------------------------------------------------------------------------------
total drift: 0.008866 -0.010146 0.007313
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3070000304 eV
energy without entropy= -90.3210309972 energy(sigma->0) = -90.31167702
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.978 0.005 4.217
2 1.240 2.969 0.005 4.214
3 1.237 2.978 0.005 4.220
4 1.247 2.926 0.006 4.178
5 0.673 0.958 0.307 1.938
6 0.673 0.956 0.308 1.937
7 0.672 0.959 0.304 1.936
8 0.670 0.914 0.271 1.855
9 0.154 0.001 0.000 0.155
10 0.153 0.001 0.000 0.154
11 0.151 0.001 0.000 0.152
12 0.152 0.001 0.000 0.153
13 0.150 0.001 0.000 0.150
14 0.154 0.001 0.000 0.154
15 0.155 0.001 0.000 0.156
16 0.152 0.001 0.000 0.152
17 0.148 0.001 0.000 0.149
18 0.148 0.001 0.000 0.150
--------------------------------------------------
tot 9.16 15.65 1.21 26.02
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): 158.734
User time (sec): 157.918
System time (sec): 0.816
Elapsed time (sec): 158.858
Maximum memory used (kb): 885740.
Average memory used (kb): N/A
Minor page faults: 177968
Major page faults: 0
Voluntary context switches: 2766