./iterations/neb0_image06_iter132_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 02:38:17
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 0.470 0.228 0.488- 5 1.65 6 1.65
2 0.566 0.475 0.424- 6 1.61 8 1.64
3 0.319 0.353 0.674- 5 1.64 7 1.65
4 0.345 0.572 0.519- 7 1.65 8 1.71
5 0.329 0.224 0.573- 9 1.48 10 1.50 3 1.64 1 1.65
6 0.602 0.320 0.449- 11 1.49 12 1.50 2 1.61 1 1.65
7 0.290 0.516 0.665- 14 1.49 13 1.49 3 1.65 4 1.65
8 0.491 0.620 0.446- 17 1.50 16 1.50 2 1.64 4 1.71
9 0.330 0.103 0.658- 5 1.48
10 0.215 0.223 0.476- 5 1.50
11 0.657 0.264 0.323- 6 1.49
12 0.702 0.318 0.561- 6 1.50
13 0.143 0.536 0.681- 7 1.49
14 0.365 0.582 0.775- 7 1.49
15 0.386 0.804 0.477-
16 0.481 0.677 0.308- 8 1.50
17 0.590 0.698 0.528- 8 1.50
18 0.330 0.759 0.506-
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)
0.470214050 0.227894960 0.488260270
0.565551560 0.475367280 0.423675280
0.319286540 0.353252300 0.673637780
0.344617220 0.571861070 0.519043820
0.329119550 0.224275490 0.572794630
0.601656810 0.320220600 0.449360970
0.290207230 0.515758110 0.664811320
0.491295980 0.619716470 0.446305650
0.330442370 0.102917970 0.657934080
0.214638660 0.223073760 0.476262520
0.656708250 0.263831570 0.322653970
0.701751570 0.318470570 0.561064670
0.143172790 0.536171450 0.680906520
0.364632440 0.581696830 0.775352860
0.386121450 0.804139690 0.477417120
0.481457900 0.676957830 0.308234060
0.589653140 0.698074370 0.527598080
0.329558550 0.758837580 0.505744410
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)
0.47021405 0.22789496 0.48826027
0.56555156 0.47536728 0.42367528
0.31928654 0.35325230 0.67363778
0.34461722 0.57186107 0.51904382
0.32911955 0.22427549 0.57279463
0.60165681 0.32022060 0.44936097
0.29020723 0.51575811 0.66481132
0.49129598 0.61971647 0.44630565
0.33044237 0.10291797 0.65793408
0.21463866 0.22307376 0.47626252
0.65670825 0.26383157 0.32265397
0.70175157 0.31847057 0.56106467
0.14317279 0.53617145 0.68090652
0.36463244 0.58169683 0.77535286
0.38612145 0.80413969 0.47741712
0.48145790 0.67695783 0.30823406
0.58965314 0.69807437 0.52759808
0.32955855 0.75883758 0.50574441
position of ions in cartesian coordinates (Angst):
4.70214050 2.27894960 4.88260270
5.65551560 4.75367280 4.23675280
3.19286540 3.53252300 6.73637780
3.44617220 5.71861070 5.19043820
3.29119550 2.24275490 5.72794630
6.01656810 3.20220600 4.49360970
2.90207230 5.15758110 6.64811320
4.91295980 6.19716470 4.46305650
3.30442370 1.02917970 6.57934080
2.14638660 2.23073760 4.76262520
6.56708250 2.63831570 3.22653970
7.01751570 3.18470570 5.61064670
1.43172790 5.36171450 6.80906520
3.64632440 5.81696830 7.75352860
3.86121450 8.04139690 4.77417120
4.81457900 6.76957830 3.08234060
5.89653140 6.98074370 5.27598080
3.29558550 7.58837580 5.05744410
--------------------------------------------------------------------------------------------------------
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 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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 1352
Maximum index for augmentation-charges 4063 (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 : 632
total energy-change (2. order) : 0.3745961E+03 (-0.1430632E+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 = 1146.59639610
-Hartree energ DENC = -2937.99721444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.52035568
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00584433
eigenvalues EBANDS = -267.24242608
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.59608492 eV
energy without entropy = 374.60192925 energy(sigma->0) = 374.59803303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) :-0.3707517E+03 (-0.3588130E+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 = 1146.59639610
-Hartree energ DENC = -2937.99721444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.52035568
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00163665
eigenvalues EBANDS = -638.00160868
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.84438330 eV
energy without entropy = 3.84274664 energy(sigma->0) = 3.84383775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9959515E+02 (-0.9927791E+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 = 1146.59639610
-Hartree energ DENC = -2937.99721444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.52035568
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01625449
eigenvalues EBANDS = -737.61137283
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.75076302 eV
energy without entropy = -95.76701751 energy(sigma->0) = -95.75618118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4544560E+01 (-0.4529761E+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 = 1146.59639610
-Hartree energ DENC = -2937.99721444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.52035568
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01928472
eigenvalues EBANDS = -742.15896294
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29532290 eV
energy without entropy = -100.31460762 energy(sigma->0) = -100.30175114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9224511E-01 (-0.9219865E-01)
number of electron 49.9999987 magnetization
augmentation part 2.6951093 magnetization
Broyden mixing:
rms(total) = 0.22508E+01 rms(broyden)= 0.22499E+01
rms(prec ) = 0.27519E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.59639610
-Hartree energ DENC = -2937.99721444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.52035568
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01896368
eigenvalues EBANDS = -742.25088702
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.38756801 eV
energy without entropy = -100.40653169 energy(sigma->0) = -100.39388924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8528375E+01 (-0.3080815E+01)
number of electron 49.9999990 magnetization
augmentation part 2.1276840 magnetization
Broyden mixing:
rms(total) = 0.11749E+01 rms(broyden)= 0.11745E+01
rms(prec ) = 0.13049E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1851
1.1851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.59639610
-Hartree energ DENC = -3039.97600419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.21722086
PAW double counting = 3135.35139345 -3073.72382574
entropy T*S EENTRO = 0.01928673
eigenvalues EBANDS = -636.97881114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.85919273 eV
energy without entropy = -91.87847946 energy(sigma->0) = -91.86562164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8060638E+00 (-0.1705325E+00)
number of electron 49.9999990 magnetization
augmentation part 2.0387490 magnetization
Broyden mixing:
rms(total) = 0.48077E+00 rms(broyden)= 0.48070E+00
rms(prec ) = 0.58589E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2681
1.1255 1.4108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.59639610
-Hartree energ DENC = -3066.63941011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.30652873
PAW double counting = 4811.46347361 -4749.95218842
entropy T*S EENTRO = 0.01563452
eigenvalues EBANDS = -611.47871456
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05312894 eV
energy without entropy = -91.06876346 energy(sigma->0) = -91.05834045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3774991E+00 (-0.5283324E-01)
number of electron 49.9999990 magnetization
augmentation part 2.0607163 magnetization
Broyden mixing:
rms(total) = 0.16738E+00 rms(broyden)= 0.16737E+00
rms(prec ) = 0.22929E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
2.1916 1.1083 1.1083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.59639610
-Hartree energ DENC = -3082.22236762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.53961085
PAW double counting = 5543.48026513 -5481.96804772
entropy T*S EENTRO = 0.01329199
eigenvalues EBANDS = -596.74992980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.67562988 eV
energy without entropy = -90.68892187 energy(sigma->0) = -90.68006054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9165729E-01 (-0.1330080E-01)
number of electron 49.9999990 magnetization
augmentation part 2.0616693 magnetization
Broyden mixing:
rms(total) = 0.42098E-01 rms(broyden)= 0.42076E-01
rms(prec ) = 0.87128E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5423
2.4014 1.0896 1.0896 1.5885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.59639610
-Hartree energ DENC = -3098.81075375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55981167
PAW double counting = 5845.45091250 -5783.99461810
entropy T*S EENTRO = 0.01259015
eigenvalues EBANDS = -581.03346235
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58397259 eV
energy without entropy = -90.59656274 energy(sigma->0) = -90.58816931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.1010955E-01 (-0.3933938E-02)
number of electron 49.9999990 magnetization
augmentation part 2.0528614 magnetization
Broyden mixing:
rms(total) = 0.28770E-01 rms(broyden)= 0.28760E-01
rms(prec ) = 0.53892E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6560
2.5147 2.5147 0.9547 1.1480 1.1480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.59639610
-Hartree energ DENC = -3108.12632992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92099990
PAW double counting = 5859.06960307 -5797.62321090
entropy T*S EENTRO = 0.01241977
eigenvalues EBANDS = -572.05889226
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57386304 eV
energy without entropy = -90.58628280 energy(sigma->0) = -90.57800296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4085334E-02 (-0.9663138E-03)
number of electron 49.9999990 magnetization
augmentation part 2.0584901 magnetization
Broyden mixing:
rms(total) = 0.14717E-01 rms(broyden)= 0.14710E-01
rms(prec ) = 0.30213E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5936
2.6766 2.1613 1.4349 0.9690 1.1600 1.1600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.59639610
-Hartree energ DENC = -3110.48417875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87250113
PAW double counting = 5776.00465242 -5714.51420339
entropy T*S EENTRO = 0.01232032
eigenvalues EBANDS = -569.70058738
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57794837 eV
energy without entropy = -90.59026869 energy(sigma->0) = -90.58205514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2429551E-02 (-0.1958525E-03)
number of electron 49.9999990 magnetization
augmentation part 2.0577780 magnetization
Broyden mixing:
rms(total) = 0.93430E-02 rms(broyden)= 0.93424E-02
rms(prec ) = 0.19938E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7669
3.5543 2.5318 2.0067 1.1395 1.1395 0.9666 1.0300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.59639610
-Hartree energ DENC = -3112.92012627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95874765
PAW double counting = 5795.86380179 -5734.37342969
entropy T*S EENTRO = 0.01224608
eigenvalues EBANDS = -567.35316478
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58037792 eV
energy without entropy = -90.59262400 energy(sigma->0) = -90.58445995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.4372899E-02 (-0.1705154E-03)
number of electron 49.9999990 magnetization
augmentation part 2.0569638 magnetization
Broyden mixing:
rms(total) = 0.57801E-02 rms(broyden)= 0.57778E-02
rms(prec ) = 0.10538E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7040
3.5985 2.4314 2.1999 0.9371 1.1131 1.1131 1.1196 1.1196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.59639610
-Hartree energ DENC = -3114.84581203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97493733
PAW double counting = 5791.72631185 -5730.23025194
entropy T*S EENTRO = 0.01219636
eigenvalues EBANDS = -565.45367968
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58475082 eV
energy without entropy = -90.59694718 energy(sigma->0) = -90.58881627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.2620016E-02 (-0.5274281E-04)
number of electron 49.9999990 magnetization
augmentation part 2.0569544 magnetization
Broyden mixing:
rms(total) = 0.31426E-02 rms(broyden)= 0.31410E-02
rms(prec ) = 0.65860E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8518
5.0650 2.6107 2.3564 0.9164 1.1781 1.1609 1.1609 1.1086 1.1086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.59639610
-Hartree energ DENC = -3115.29056639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97970306
PAW double counting = 5795.72002302 -5734.22529935
entropy T*S EENTRO = 0.01222420
eigenvalues EBANDS = -565.01500267
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58737084 eV
energy without entropy = -90.59959504 energy(sigma->0) = -90.59144557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2451155E-02 (-0.3662882E-04)
number of electron 49.9999990 magnetization
augmentation part 2.0561563 magnetization
Broyden mixing:
rms(total) = 0.31106E-02 rms(broyden)= 0.31093E-02
rms(prec ) = 0.47461E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8519
5.5745 2.6983 2.4279 1.6571 0.9671 0.9671 1.0820 1.0820 1.0313 1.0313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.59639610
-Hartree energ DENC = -3115.73922223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98606286
PAW double counting = 5800.83301034 -5739.34080470
entropy T*S EENTRO = 0.01223516
eigenvalues EBANDS = -564.57265071
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58982199 eV
energy without entropy = -90.60205715 energy(sigma->0) = -90.59390038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 781
total energy-change (2. order) :-0.1150151E-02 (-0.1431462E-04)
number of electron 49.9999990 magnetization
augmentation part 2.0562556 magnetization
Broyden mixing:
rms(total) = 0.16416E-02 rms(broyden)= 0.16410E-02
rms(prec ) = 0.27127E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9724
6.7143 3.0621 2.5536 1.9312 1.1635 1.1635 1.1370 0.9128 0.9808 1.0388
1.0388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.59639610
-Hartree energ DENC = -3115.75815372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98109102
PAW double counting = 5798.88470376 -5737.39187201
entropy T*S EENTRO = 0.01222403
eigenvalues EBANDS = -564.55051253
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59097214 eV
energy without entropy = -90.60319618 energy(sigma->0) = -90.59504682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.8670028E-03 (-0.1161733E-04)
number of electron 49.9999990 magnetization
augmentation part 2.0567901 magnetization
Broyden mixing:
rms(total) = 0.11996E-02 rms(broyden)= 0.11990E-02
rms(prec ) = 0.16727E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9458
6.8793 3.3039 2.4826 2.1372 1.3213 1.1205 1.1205 0.9330 1.0103 1.0103
1.0155 1.0155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.59639610
-Hartree energ DENC = -3115.65643101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97353687
PAW double counting = 5796.67958953 -5735.18552215
entropy T*S EENTRO = 0.01222615
eigenvalues EBANDS = -564.64678583
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59183914 eV
energy without entropy = -90.60406530 energy(sigma->0) = -90.59591453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2578912E-03 (-0.1782594E-05)
number of electron 49.9999990 magnetization
augmentation part 2.0567626 magnetization
Broyden mixing:
rms(total) = 0.66211E-03 rms(broyden)= 0.66203E-03
rms(prec ) = 0.91855E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0896
7.6239 4.1743 2.6777 2.4819 1.7373 1.0357 1.0357 1.1764 1.1764 1.0844
1.0844 0.9384 0.9384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.59639610
-Hartree energ DENC = -3115.64515328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97266456
PAW double counting = 5796.02129860 -5734.52710086
entropy T*S EENTRO = 0.01223204
eigenvalues EBANDS = -564.65758538
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59209704 eV
energy without entropy = -90.60432907 energy(sigma->0) = -90.59617438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 554
total energy-change (2. order) :-0.1803453E-03 (-0.3575390E-05)
number of electron 49.9999990 magnetization
augmentation part 2.0565216 magnetization
Broyden mixing:
rms(total) = 0.51368E-03 rms(broyden)= 0.51320E-03
rms(prec ) = 0.67658E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9972
7.6255 4.3146 2.6045 2.5385 1.7938 1.0450 1.0450 1.1397 1.1397 1.0246
1.0246 0.9737 0.9737 0.7176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.59639610
-Hartree energ DENC = -3115.64014264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97332811
PAW double counting = 5796.86627343 -5735.37218966
entropy T*S EENTRO = 0.01223555
eigenvalues EBANDS = -564.66332946
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59227738 eV
energy without entropy = -90.60451293 energy(sigma->0) = -90.59635590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1500371E-04 (-0.2249177E-06)
number of electron 49.9999990 magnetization
augmentation part 2.0565633 magnetization
Broyden mixing:
rms(total) = 0.23082E-03 rms(broyden)= 0.23075E-03
rms(prec ) = 0.32416E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0266
7.7471 4.4989 2.6237 2.6237 1.8910 1.3464 1.3464 1.0514 1.0514 1.1813
1.1813 1.0695 0.9552 0.9161 0.9161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.59639610
-Hartree energ DENC = -3115.62781914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97276896
PAW double counting = 5796.68762393 -5735.19343862
entropy T*S EENTRO = 0.01223220
eigenvalues EBANDS = -564.67520701
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59229238 eV
energy without entropy = -90.60452458 energy(sigma->0) = -90.59636978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.2840288E-04 (-0.1062028E-05)
number of electron 49.9999990 magnetization
augmentation part 2.0566126 magnetization
Broyden mixing:
rms(total) = 0.47757E-03 rms(broyden)= 0.47723E-03
rms(prec ) = 0.61282E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0117
7.8128 4.8020 2.8006 2.6060 1.9652 1.9652 1.0892 1.0892 1.0022 1.0022
1.1233 1.1233 0.9246 0.9246 0.9788 0.9788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.59639610
-Hartree energ DENC = -3115.62939982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97288579
PAW double counting = 5796.62270533 -5735.12860830
entropy T*S EENTRO = 0.01222915
eigenvalues EBANDS = -564.67368023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59232079 eV
energy without entropy = -90.60454994 energy(sigma->0) = -90.59639717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.6152435E-05 (-0.1847078E-06)
number of electron 49.9999990 magnetization
augmentation part 2.0566126 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.59639610
-Hartree energ DENC = -3115.63713966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97325611
PAW double counting = 5796.86222956 -5735.36824708
entropy T*S EENTRO = 0.01223158
eigenvalues EBANDS = -564.66620474
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59232694 eV
energy without entropy = -90.60455852 energy(sigma->0) = -90.59640413
--------------------------------------------------------------------------------------------------------
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 -79.5419 2 -79.5196 3 -79.6585 4 -79.7123 5 -93.0481
6 -92.9394 7 -93.2326 8 -93.3907 9 -39.5993 10 -39.6016
11 -39.4317 12 -39.3965 13 -39.8131 14 -39.7861 15 -40.9049
16 -39.8218 17 -39.8214 18 -41.2300
E-fermi : -5.5884 XC(G=0): -2.5637 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2656 2.00000
2 -23.7353 2.00000
3 -23.6506 2.00000
4 -23.1160 2.00000
5 -14.2503 2.00000
6 -13.0810 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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-16.731 20.529 0.052 0.028 -0.008 -0.066 -0.036 0.010
-0.041 0.052 -10.223 0.012 -0.042 12.624 -0.016 0.056
-0.022 0.028 0.012 -10.218 0.057 -0.016 12.617 -0.076
0.006 -0.008 -0.042 0.057 -10.317 0.056 -0.076 12.749
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0.028 -0.036 -0.016 12.617 -0.076 0.022 -15.497 0.102
-0.008 0.010 0.056 -0.076 12.749 -0.075 0.102 -15.676
total augmentation occupancy for first ion, spin component: 1
3.002 0.569 0.143 0.076 -0.022 0.058 0.031 -0.009
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0.143 0.135 2.265 -0.027 0.080 0.283 -0.017 0.057
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-0.009 -0.004 0.057 -0.078 0.412 0.016 -0.022 0.077
------------------------ 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 207.07988 1279.84219 -340.32777 -68.36411 -100.31872 -694.63287
Hartree 900.88362 1705.59540 509.16503 -56.18434 -70.49448 -459.64837
E(xc) -204.44091 -203.80891 -204.94717 -0.06734 -0.08997 -0.62615
Local -1684.49744 -3543.11618 -760.48226 125.53822 167.64363 1133.10424
n-local 14.00277 14.58992 15.14380 1.10741 0.14400 0.68410
augment 7.58952 6.90823 7.96613 -0.19384 0.08445 0.62606
Kinetic 746.61364 733.52994 761.77008 -4.51466 3.40876 21.45196
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.2358639 1.0736514 -4.1791095 -2.6786549 0.3776797 0.9589879
in kB -8.3887825 1.7201799 -6.6956745 -4.2916801 0.6051099 1.5364686
external PRESSURE = -4.4547590 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
-----------------------------------------------------------------------------------------------
-.429E+02 0.193E+03 0.706E+02 0.454E+02 -.210E+03 -.797E+02 -.241E+01 0.170E+02 0.908E+01 0.901E-04 -.120E-02 -.517E-03
-.156E+03 -.524E+02 0.123E+03 0.164E+03 0.564E+02 -.133E+03 -.727E+01 -.382E+01 0.964E+01 -.386E-03 0.137E-03 0.374E-03
0.755E+02 0.668E+02 -.204E+03 -.717E+02 -.727E+02 0.226E+03 -.397E+01 0.618E+01 -.211E+02 -.309E-03 0.351E-03 -.948E-03
0.134E+03 -.114E+03 0.591E+02 -.148E+03 0.115E+03 -.744E+02 0.147E+02 -.842E+00 0.153E+02 0.704E-04 0.621E-03 0.205E-03
0.116E+03 0.148E+03 -.650E+01 -.118E+03 -.150E+03 0.672E+01 0.213E+01 0.204E+01 -.352E+00 0.101E-02 -.930E-03 -.129E-02
-.169E+03 0.832E+02 0.401E+02 0.172E+03 -.833E+02 -.406E+02 -.317E+01 -.561E+00 0.555E+00 -.713E-03 -.173E-02 0.336E-03
0.104E+03 -.928E+02 -.139E+03 -.105E+03 0.942E+02 0.141E+03 0.919E+00 -.171E+01 -.283E+01 -.174E-03 0.117E-02 -.114E-03
-.574E+02 -.165E+03 0.613E+02 0.631E+02 0.166E+03 -.636E+02 -.581E+01 -.120E+01 0.234E+01 -.620E-03 0.101E-02 0.234E-03
0.958E+01 0.427E+02 -.282E+02 -.958E+01 -.454E+02 0.301E+02 -.459E-01 0.262E+01 -.186E+01 0.425E-04 -.849E-04 -.102E-03
0.445E+02 0.172E+02 0.282E+02 -.468E+02 -.172E+02 -.301E+02 0.237E+01 0.419E-01 0.201E+01 0.758E-04 -.485E-04 -.158E-04
-.300E+02 0.227E+02 0.417E+02 0.311E+02 -.239E+02 -.443E+02 -.115E+01 0.118E+01 0.269E+01 -.198E-04 -.125E-03 0.267E-05
-.453E+02 0.948E+01 -.287E+02 0.472E+02 -.965E+01 0.309E+02 -.207E+01 -.322E-02 -.229E+01 -.135E-04 -.795E-04 0.791E-05
0.498E+02 -.142E+02 -.171E+02 -.528E+02 0.147E+02 0.173E+02 0.311E+01 -.390E+00 -.393E+00 0.207E-04 0.607E-04 0.343E-04
-.107E+02 -.265E+02 -.479E+02 0.123E+02 0.279E+02 0.503E+02 -.158E+01 -.140E+01 -.238E+01 -.382E-04 0.968E-04 -.233E-04
-.622E+01 -.409E+02 0.113E+02 0.885E+01 0.444E+02 -.128E+02 -.322E+01 -.298E+01 0.165E+01 0.149E-04 0.595E-05 0.274E-04
-.274E+01 -.280E+02 0.475E+02 0.224E+01 0.291E+02 -.501E+02 0.946E-01 -.116E+01 0.293E+01 -.132E-04 0.108E-03 0.270E-04
-.371E+02 -.352E+02 -.184E+02 0.388E+02 0.368E+02 0.201E+02 -.215E+01 -.158E+01 -.163E+01 -.107E-03 0.813E-04 -.154E-04
0.310E+02 -.301E+02 -.434E+01 -.342E+02 0.283E+02 0.575E+01 0.365E+01 0.269E+01 -.178E+01 0.637E-04 0.171E-04 0.224E-04
-----------------------------------------------------------------------------------------------
0.591E+01 -.161E+02 -.115E+02 -.213E-13 -.110E-12 0.506E-13 -.591E+01 0.161E+02 0.115E+02 -.100E-02 -.529E-03 -.175E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70214 2.27895 4.88260 0.082213 0.180914 -0.034015
5.65552 4.75367 4.23675 0.050070 0.248656 -0.274618
3.19287 3.53252 6.73638 -0.132858 0.333671 0.139065
3.44617 5.71861 5.19044 0.460255 -0.048364 -0.031289
3.29120 2.24275 5.72795 0.149849 -0.205339 -0.131127
6.01657 3.20221 4.49361 0.269316 -0.624174 0.070121
2.90207 5.15758 6.64811 0.138952 -0.394064 -0.053272
4.91296 6.19716 4.46306 -0.161872 -0.912956 0.063237
3.30442 1.02918 6.57934 -0.041510 -0.072679 0.013819
2.14639 2.23074 4.76263 0.101297 0.037275 0.076036
6.56708 2.63832 3.22654 -0.005475 -0.006769 0.116534
7.01752 3.18471 5.61065 -0.120146 -0.170141 -0.085382
1.43173 5.36171 6.80907 0.108687 0.118566 -0.223229
3.64632 5.81697 7.75353 0.037786 0.019118 0.015370
3.86121 8.04140 4.77417 -0.587527 0.479270 0.210273
4.81458 6.76958 3.08234 -0.401951 0.006961 0.331336
5.89653 6.98074 5.27598 -0.454830 0.068045 0.164342
3.29559 7.58838 5.05744 0.507746 0.942011 -0.367201
-----------------------------------------------------------------------------------
total drift: 0.006163 -0.012710 0.017092
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.5923269400 eV
energy without entropy= -90.6045585245 energy(sigma->0) = -90.59640413
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.969 0.005 4.210
2 1.233 2.998 0.005 4.235
3 1.239 2.967 0.005 4.212
4 1.239 2.951 0.005 4.196
5 0.673 0.958 0.307 1.938
6 0.670 0.959 0.317 1.946
7 0.673 0.952 0.297 1.922
8 0.670 0.921 0.286 1.877
9 0.153 0.001 0.000 0.154
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.151 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.149 0.002 0.000 0.150
--------------------------------------------------
tot 9.15 15.68 1.23 26.06
total amount of memory used by VASP MPI-rank0 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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): 160.169
User time (sec): 158.826
System time (sec): 1.344
Elapsed time (sec): 160.534
Maximum memory used (kb): 888728.
Average memory used (kb): N/A
Minor page faults: 153206
Major page faults: 0
Voluntary context switches: 5439