./iterations/neb0_image08_iter116_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 01:53:26
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.221 0.490- 6 1.64 5 1.64
2 0.565 0.459 0.403- 6 1.64 8 1.64
3 0.326 0.351 0.678- 7 1.64 5 1.65
4 0.373 0.580 0.545- 8 1.64 7 1.65
5 0.332 0.221 0.577- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.605 0.306 0.445- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.300 0.513 0.676- 13 1.48 14 1.48 3 1.64 4 1.65
8 0.507 0.604 0.454- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.329 0.098 0.661- 5 1.49
10 0.217 0.228 0.483- 5 1.49
11 0.663 0.240 0.326- 6 1.48
12 0.700 0.313 0.560- 6 1.49
13 0.154 0.539 0.666- 7 1.48
14 0.357 0.569 0.801- 7 1.48
15 0.332 0.857 0.424- 18 0.75
16 0.474 0.681 0.331- 8 1.48
17 0.609 0.675 0.536- 8 1.49
18 0.298 0.816 0.476- 15 0.75
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)
0.471134720 0.221212750 0.489568900
0.565081500 0.459432460 0.402839310
0.326083690 0.350844870 0.677917500
0.372723950 0.580247490 0.544679540
0.332046730 0.220759920 0.577146230
0.604547890 0.306131500 0.445306910
0.299713110 0.512959220 0.676122500
0.506912510 0.604035650 0.453749800
0.328538590 0.098200020 0.661248140
0.216747020 0.227540280 0.482960730
0.662670840 0.240128220 0.326221460
0.699519180 0.313359940 0.559505480
0.154108940 0.539494750 0.665943280
0.356623990 0.568898540 0.801252760
0.332417860 0.857459280 0.424049770
0.474022550 0.680521840 0.331045540
0.609235940 0.675063330 0.535688830
0.297957170 0.816227910 0.475811240
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)
0.47113472 0.22121275 0.48956890
0.56508150 0.45943246 0.40283931
0.32608369 0.35084487 0.67791750
0.37272395 0.58024749 0.54467954
0.33204673 0.22075992 0.57714623
0.60454789 0.30613150 0.44530691
0.29971311 0.51295922 0.67612250
0.50691251 0.60403565 0.45374980
0.32853859 0.09820002 0.66124814
0.21674702 0.22754028 0.48296073
0.66267084 0.24012822 0.32622146
0.69951918 0.31335994 0.55950548
0.15410894 0.53949475 0.66594328
0.35662399 0.56889854 0.80125276
0.33241786 0.85745928 0.42404977
0.47402255 0.68052184 0.33104554
0.60923594 0.67506333 0.53568883
0.29795717 0.81622791 0.47581124
position of ions in cartesian coordinates (Angst):
4.71134720 2.21212750 4.89568900
5.65081500 4.59432460 4.02839310
3.26083690 3.50844870 6.77917500
3.72723950 5.80247490 5.44679540
3.32046730 2.20759920 5.77146230
6.04547890 3.06131500 4.45306910
2.99713110 5.12959220 6.76122500
5.06912510 6.04035650 4.53749800
3.28538590 0.98200020 6.61248140
2.16747020 2.27540280 4.82960730
6.62670840 2.40128220 3.26221460
6.99519180 3.13359940 5.59505480
1.54108940 5.39494750 6.65943280
3.56623990 5.68898540 8.01252760
3.32417860 8.57459280 4.24049770
4.74022550 6.80521840 3.31045540
6.09235940 6.75063330 5.35688830
2.97957170 8.16227910 4.75811240
--------------------------------------------------------------------------------------------------------
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 1341
Maximum index for augmentation-charges 4067 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3759205E+03 (-0.1428404E+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 = 1093.93639560
-Hartree energ DENC = -2884.18432648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19293343
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00529914
eigenvalues EBANDS = -266.75463281
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.92048687 eV
energy without entropy = 375.91518773 energy(sigma->0) = 375.91872049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3725269E+03 (-0.3596231E+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 = 1093.93639560
-Hartree energ DENC = -2884.18432648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19293343
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00477121
eigenvalues EBANDS = -639.28097288
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.39361887 eV
energy without entropy = 3.38884766 energy(sigma->0) = 3.39202846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.1002069E+03 (-0.9986999E+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 = 1093.93639560
-Hartree energ DENC = -2884.18432648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19293343
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01519038
eigenvalues EBANDS = -739.49834140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.81333048 eV
energy without entropy = -96.82852085 energy(sigma->0) = -96.81839394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4402681E+01 (-0.4391895E+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 = 1093.93639560
-Hartree energ DENC = -2884.18432648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19293343
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01947305
eigenvalues EBANDS = -743.90530475
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.21601116 eV
energy without entropy = -101.23548421 energy(sigma->0) = -101.22250218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8639087E-01 (-0.8635845E-01)
number of electron 50.0000059 magnetization
augmentation part 2.7016480 magnetization
Broyden mixing:
rms(total) = 0.22775E+01 rms(broyden)= 0.22766E+01
rms(prec ) = 0.27800E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.93639560
-Hartree energ DENC = -2884.18432648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19293343
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01907638
eigenvalues EBANDS = -743.99129896
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.30240204 eV
energy without entropy = -101.32147842 energy(sigma->0) = -101.30876083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) : 0.8674771E+01 (-0.3083338E+01)
number of electron 50.0000048 magnetization
augmentation part 2.1347366 magnetization
Broyden mixing:
rms(total) = 0.11940E+01 rms(broyden)= 0.11936E+01
rms(prec ) = 0.13268E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1943
1.1943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.93639560
-Hartree energ DENC = -2986.32744209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.01961274
PAW double counting = 3166.58648080 -3104.98394429
entropy T*S EENTRO = 0.01920990
eigenvalues EBANDS = -638.51309471
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.62763085 eV
energy without entropy = -92.64684075 energy(sigma->0) = -92.63403415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8763669E+00 (-0.1719806E+00)
number of electron 50.0000048 magnetization
augmentation part 2.0473004 magnetization
Broyden mixing:
rms(total) = 0.48034E+00 rms(broyden)= 0.48027E+00
rms(prec ) = 0.58459E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2775
1.1149 1.4401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.93639560
-Hartree energ DENC = -3013.18772603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.21666554
PAW double counting = 4904.60909312 -4843.13907374
entropy T*S EENTRO = 0.01637856
eigenvalues EBANDS = -612.83814819
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.75126394 eV
energy without entropy = -91.76764251 energy(sigma->0) = -91.75672347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3788379E+00 (-0.5497492E-01)
number of electron 50.0000049 magnetization
augmentation part 2.0664044 magnetization
Broyden mixing:
rms(total) = 0.16349E+00 rms(broyden)= 0.16348E+00
rms(prec ) = 0.22299E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4729
2.1955 1.1117 1.1117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.93639560
-Hartree energ DENC = -3028.90170157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.51438603
PAW double counting = 5675.66796800 -5614.21052802
entropy T*S EENTRO = 0.01458957
eigenvalues EBANDS = -598.02868681
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.37242600 eV
energy without entropy = -91.38701557 energy(sigma->0) = -91.37728919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8316302E-01 (-0.1326155E-01)
number of electron 50.0000049 magnetization
augmentation part 2.0689314 magnetization
Broyden mixing:
rms(total) = 0.42501E-01 rms(broyden)= 0.42480E-01
rms(prec ) = 0.86082E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5950
2.4560 1.0987 1.0987 1.7264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.93639560
-Hartree energ DENC = -3044.76499339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51686822
PAW double counting = 5983.13329899 -5921.72945907
entropy T*S EENTRO = 0.01444475
eigenvalues EBANDS = -583.03096928
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28926299 eV
energy without entropy = -91.30370773 energy(sigma->0) = -91.29407790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.8841540E-02 (-0.4738289E-02)
number of electron 50.0000049 magnetization
augmentation part 2.0580122 magnetization
Broyden mixing:
rms(total) = 0.30858E-01 rms(broyden)= 0.30846E-01
rms(prec ) = 0.53558E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6571
2.5008 2.5008 0.9527 1.1657 1.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.93639560
-Hartree energ DENC = -3055.01075032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91755165
PAW double counting = 5996.15820962 -5934.77043793
entropy T*S EENTRO = 0.01478421
eigenvalues EBANDS = -573.16132546
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28042145 eV
energy without entropy = -91.29520565 energy(sigma->0) = -91.28534952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4704929E-02 (-0.1449053E-02)
number of electron 50.0000049 magnetization
augmentation part 2.0658542 magnetization
Broyden mixing:
rms(total) = 0.15501E-01 rms(broyden)= 0.15492E-01
rms(prec ) = 0.30377E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6666
2.8057 1.9634 1.9634 0.9489 1.1591 1.1591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.93639560
-Hartree energ DENC = -3056.08338129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81075166
PAW double counting = 5908.78118085 -5847.34336172
entropy T*S EENTRO = 0.01469810
eigenvalues EBANDS = -572.03656078
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28512638 eV
energy without entropy = -91.29982448 energy(sigma->0) = -91.29002574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.2779898E-02 (-0.2978001E-03)
number of electron 50.0000049 magnetization
augmentation part 2.0662418 magnetization
Broyden mixing:
rms(total) = 0.11908E-01 rms(broyden)= 0.11907E-01
rms(prec ) = 0.20008E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7988
3.7034 2.5796 1.9923 0.9792 1.0361 1.1505 1.1505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.93639560
-Hartree energ DENC = -3059.05735191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91271300
PAW double counting = 5929.96644479 -5868.52703771
entropy T*S EENTRO = 0.01465293
eigenvalues EBANDS = -569.16887417
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28790627 eV
energy without entropy = -91.30255920 energy(sigma->0) = -91.29279058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 679
total energy-change (2. order) :-0.3724275E-02 (-0.1860303E-03)
number of electron 50.0000049 magnetization
augmentation part 2.0632160 magnetization
Broyden mixing:
rms(total) = 0.46664E-02 rms(broyden)= 0.46619E-02
rms(prec ) = 0.90042E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8363
4.2363 2.5060 2.1554 1.4433 0.9491 1.0623 1.1691 1.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.93639560
-Hartree energ DENC = -3060.76439627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93388512
PAW double counting = 5932.63120210 -5871.19422957
entropy T*S EENTRO = 0.01470720
eigenvalues EBANDS = -567.48434593
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29163055 eV
energy without entropy = -91.30633775 energy(sigma->0) = -91.29653295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3424120E-02 (-0.6758046E-04)
number of electron 50.0000049 magnetization
augmentation part 2.0632397 magnetization
Broyden mixing:
rms(total) = 0.33575E-02 rms(broyden)= 0.33553E-02
rms(prec ) = 0.55395E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9292
5.5051 2.6330 2.4592 1.5731 0.9015 1.0700 1.0700 1.0754 1.0754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.93639560
-Hartree energ DENC = -3061.30418992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93714531
PAW double counting = 5938.00952929 -5876.57275295
entropy T*S EENTRO = 0.01475482
eigenvalues EBANDS = -566.95108801
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29505467 eV
energy without entropy = -91.30980949 energy(sigma->0) = -91.29997294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1449633E-02 (-0.2028164E-04)
number of electron 50.0000049 magnetization
augmentation part 2.0624668 magnetization
Broyden mixing:
rms(total) = 0.39283E-02 rms(broyden)= 0.39277E-02
rms(prec ) = 0.53056E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9289
5.9025 2.7181 2.2862 1.8623 0.9549 0.9549 1.1204 1.1204 1.1849 1.1849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.93639560
-Hartree energ DENC = -3061.60805084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94664873
PAW double counting = 5941.58475812 -5880.15078157
entropy T*S EENTRO = 0.01474642
eigenvalues EBANDS = -566.65537195
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29650430 eV
energy without entropy = -91.31125072 energy(sigma->0) = -91.30141977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.1188504E-02 (-0.3616923E-04)
number of electron 50.0000049 magnetization
augmentation part 2.0636511 magnetization
Broyden mixing:
rms(total) = 0.18422E-02 rms(broyden)= 0.18390E-02
rms(prec ) = 0.27036E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9878
6.7813 3.1706 2.5390 1.9634 1.1591 1.1591 1.1695 0.9515 0.9515 1.0103
1.0103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.93639560
-Hartree energ DENC = -3061.38697725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92930977
PAW double counting = 5932.35067592 -5870.91318142
entropy T*S EENTRO = 0.01470762
eigenvalues EBANDS = -566.86377426
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29769281 eV
energy without entropy = -91.31240043 energy(sigma->0) = -91.30259535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.4112401E-03 (-0.5718576E-05)
number of electron 50.0000049 magnetization
augmentation part 2.0637705 magnetization
Broyden mixing:
rms(total) = 0.15836E-02 rms(broyden)= 0.15834E-02
rms(prec ) = 0.20372E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9530
6.9936 3.3216 2.5438 2.0955 1.5026 0.9915 0.9915 1.1401 1.1401 0.9254
0.9254 0.8644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.93639560
-Hartree energ DENC = -3061.39673570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92922116
PAW double counting = 5933.27911456 -5871.84211001
entropy T*S EENTRO = 0.01472271
eigenvalues EBANDS = -566.85386356
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29810405 eV
energy without entropy = -91.31282676 energy(sigma->0) = -91.30301162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2118904E-03 (-0.3863691E-05)
number of electron 50.0000049 magnetization
augmentation part 2.0637287 magnetization
Broyden mixing:
rms(total) = 0.11999E-02 rms(broyden)= 0.11994E-02
rms(prec ) = 0.14898E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0093
7.2452 3.9626 2.4926 2.4926 1.7663 1.1491 1.1491 1.0729 1.0729 0.9186
0.9186 0.9401 0.9401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.93639560
-Hartree energ DENC = -3061.36419053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92758364
PAW double counting = 5932.91302688 -5871.47585465
entropy T*S EENTRO = 0.01473085
eigenvalues EBANDS = -566.88515892
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29831594 eV
energy without entropy = -91.31304679 energy(sigma->0) = -91.30322622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.1463508E-03 (-0.1624153E-05)
number of electron 50.0000049 magnetization
augmentation part 2.0635485 magnetization
Broyden mixing:
rms(total) = 0.49580E-03 rms(broyden)= 0.49565E-03
rms(prec ) = 0.64211E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0127
7.6019 4.3140 2.7040 2.3970 1.8789 0.9756 0.9756 1.1802 1.1802 1.0993
1.0993 0.9364 0.9174 0.9174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.93639560
-Hartree energ DENC = -3061.36569688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92821796
PAW double counting = 5933.89378839 -5872.45695909
entropy T*S EENTRO = 0.01473148
eigenvalues EBANDS = -566.88409094
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29846229 eV
energy without entropy = -91.31319377 energy(sigma->0) = -91.30337278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3372925E-04 (-0.8534360E-06)
number of electron 50.0000049 magnetization
augmentation part 2.0633711 magnetization
Broyden mixing:
rms(total) = 0.22740E-03 rms(broyden)= 0.22696E-03
rms(prec ) = 0.31411E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9843
7.6469 4.4428 2.5881 2.5881 1.8429 0.9825 0.9825 1.2364 1.2364 1.1582
1.1582 1.1831 0.9174 0.9174 0.8831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.93639560
-Hartree energ DENC = -3061.38627171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92965933
PAW double counting = 5934.56323003 -5873.12669555
entropy T*S EENTRO = 0.01472951
eigenvalues EBANDS = -566.86469442
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29849602 eV
energy without entropy = -91.31322552 energy(sigma->0) = -91.30340585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.2250004E-04 (-0.3635132E-06)
number of electron 50.0000049 magnetization
augmentation part 2.0633806 magnetization
Broyden mixing:
rms(total) = 0.15874E-03 rms(broyden)= 0.15860E-03
rms(prec ) = 0.21334E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0265
7.9095 4.8998 2.7972 2.7972 2.0020 1.8967 0.9800 0.9800 1.1974 1.1974
1.1133 1.1133 0.9135 0.9135 0.8562 0.8562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.93639560
-Hartree energ DENC = -3061.37712038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92914562
PAW double counting = 5934.20646582 -5872.76982410
entropy T*S EENTRO = 0.01472826
eigenvalues EBANDS = -566.87346052
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29851852 eV
energy without entropy = -91.31324678 energy(sigma->0) = -91.30342794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.8159240E-05 (-0.1562613E-06)
number of electron 50.0000049 magnetization
augmentation part 2.0633806 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.93639560
-Hartree energ DENC = -3061.37722802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92918729
PAW double counting = 5934.23138001 -5872.79472135
entropy T*S EENTRO = 0.01472832
eigenvalues EBANDS = -566.87341971
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29852668 eV
energy without entropy = -91.31325499 energy(sigma->0) = -91.30343612
--------------------------------------------------------------------------------------------------------
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 -79.6905 2 -79.6624 3 -79.7261 4 -79.7645 5 -93.1466
6 -93.0990 7 -93.1850 8 -93.1124 9 -39.6968 10 -39.6516
11 -39.6999 12 -39.6493 13 -39.7384 14 -39.7458 15 -40.4176
16 -39.6535 17 -39.6454 18 -40.4390
E-fermi : -5.7345 XC(G=0): -2.5886 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3422 2.00000
2 -23.8063 2.00000
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band No. band energies occupation
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band No. band energies occupation
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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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-16.762 20.569 0.051 0.027 -0.003 -0.064 -0.034 0.004
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total augmentation occupancy for first ion, spin component: 1
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-0.004 -0.002 0.053 -0.084 0.415 0.015 -0.024 0.078
------------------------ 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 107.85918 1225.48445 -239.40935 -47.33488 -48.23158 -734.50640
Hartree 811.57008 1679.30328 570.50221 -41.91623 -33.53423 -475.40799
E(xc) -204.69626 -204.14088 -204.88038 0.00631 -0.10916 -0.66899
Local -1498.46665 -3464.80813 -917.99364 91.05345 78.20844 1184.39408
n-local 14.85102 14.60969 15.15844 -0.11482 0.54511 0.74420
augment 7.64395 6.98360 7.88962 -0.03460 0.03223 0.78676
Kinetic 751.24680 733.34355 758.18173 -2.31048 3.18293 24.67581
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4588341 -1.6913902 -3.0183077 -0.6512387 0.0937398 0.0174813
in kB -3.9394882 -2.7099070 -4.8358642 -1.0433999 0.1501878 0.0280081
external PRESSURE = -3.8284198 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
-----------------------------------------------------------------------------------------------
-.339E+02 0.189E+03 0.649E+02 0.350E+02 -.205E+03 -.735E+02 -.106E+01 0.163E+02 0.866E+01 0.716E-04 0.550E-04 0.191E-03
-.127E+03 -.451E+02 0.166E+03 0.130E+03 0.469E+02 -.185E+03 -.338E+01 -.171E+01 0.187E+02 0.213E-03 0.209E-03 -.443E-03
0.745E+02 0.655E+02 -.195E+03 -.704E+02 -.721E+02 0.215E+03 -.403E+01 0.652E+01 -.198E+02 -.102E-03 -.569E-04 0.616E-03
0.924E+02 -.151E+03 0.104E+02 -.105E+03 0.159E+03 -.180E+02 0.122E+02 -.801E+01 0.775E+01 -.221E-04 0.311E-03 0.832E-04
0.117E+03 0.142E+03 -.114E+02 -.120E+03 -.144E+03 0.111E+02 0.275E+01 0.191E+01 0.220E+00 -.671E-03 0.466E-03 0.935E-03
-.169E+03 0.804E+02 0.378E+02 0.173E+03 -.810E+02 -.377E+02 -.329E+01 0.652E+00 -.131E+00 0.524E-03 0.759E-03 -.319E-03
0.106E+03 -.904E+02 -.135E+03 -.108E+03 0.917E+02 0.137E+03 0.193E+01 -.125E+01 -.260E+01 0.195E-03 -.548E-03 0.695E-04
-.761E+02 -.158E+03 0.576E+02 0.780E+02 0.160E+03 -.585E+02 -.173E+01 -.263E+01 0.784E+00 0.130E-04 -.260E-03 -.701E-04
0.109E+02 0.419E+02 -.281E+02 -.109E+02 -.446E+02 0.299E+02 0.771E-01 0.264E+01 -.181E+01 -.477E-04 -.404E-04 0.712E-04
0.458E+02 0.141E+02 0.276E+02 -.482E+02 -.140E+02 -.296E+02 0.244E+01 -.140E+00 0.200E+01 -.725E-04 0.672E-05 0.305E-04
-.307E+02 0.254E+02 0.392E+02 0.320E+02 -.268E+02 -.418E+02 -.126E+01 0.144E+01 0.262E+01 0.521E-04 0.182E-05 -.768E-04
-.454E+02 0.765E+01 -.296E+02 0.475E+02 -.756E+01 0.321E+02 -.202E+01 -.168E+00 -.243E+01 0.649E-04 0.427E-04 0.444E-04
0.512E+02 -.157E+02 -.102E+02 -.544E+02 0.163E+02 0.996E+01 0.315E+01 -.567E+00 0.213E+00 -.125E-04 -.195E-04 0.516E-04
-.617E+01 -.237E+02 -.489E+02 0.744E+01 0.249E+02 0.516E+02 -.122E+01 -.120E+01 -.271E+01 0.132E-04 -.374E-05 0.364E-04
0.703E+00 -.212E+02 0.239E+02 0.167E+01 0.242E+02 -.276E+02 -.235E+01 -.282E+01 0.357E+01 0.216E-04 -.751E-05 0.403E-04
0.169E+01 -.318E+02 0.434E+02 -.246E+01 0.335E+02 -.460E+02 0.698E+00 -.166E+01 0.269E+01 0.255E-04 0.258E-04 -.372E-04
-.390E+02 -.334E+02 -.187E+02 0.411E+02 0.349E+02 0.204E+02 -.216E+01 -.151E+01 -.172E+01 -.214E-04 0.584E-05 0.181E-05
0.239E+02 -.644E+01 -.713E+01 -.264E+02 0.358E+01 0.108E+02 0.239E+01 0.286E+01 -.355E+01 0.472E-04 0.185E-04 0.217E-04
-----------------------------------------------------------------------------------------------
-.310E+01 -.106E+02 -.125E+02 -.959E-13 0.000E+00 0.391E-13 0.310E+01 0.106E+02 0.125E+02 0.293E-03 0.967E-03 0.125E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71135 2.21213 4.89569 -0.040754 -0.069530 0.050851
5.65081 4.59432 4.02839 0.072903 0.012775 -0.075173
3.26084 3.50845 6.77917 0.022544 -0.058650 0.071767
3.72724 5.80247 5.44680 -0.243494 0.026900 0.183972
3.32047 2.20760 5.77146 0.002237 -0.042990 -0.025823
6.04548 3.06131 4.45307 -0.027485 -0.004126 0.008328
2.99713 5.12959 6.76122 0.077535 0.047446 -0.126822
5.06913 6.04036 4.53750 0.169220 0.023651 -0.119767
3.28539 0.98200 6.61248 0.021414 0.035695 -0.030028
2.16747 2.27540 4.82961 0.015135 -0.040787 -0.015205
6.62671 2.40128 3.26221 0.037924 -0.054417 -0.022890
6.99519 3.13360 5.59505 0.057175 -0.082475 0.055366
1.54109 5.39495 6.65943 -0.055703 0.038779 -0.045281
3.56624 5.68899 8.01253 0.050716 0.023604 0.024034
3.32418 8.57459 4.24050 0.021901 0.188379 -0.107838
4.74023 6.80522 3.31046 -0.074050 -0.010809 0.042587
6.09236 6.75063 5.35689 0.008672 -0.029273 0.019982
2.97957 8.16228 4.75811 -0.115891 -0.004171 0.111940
-----------------------------------------------------------------------------------
total drift: -0.000899 -0.004120 0.001843
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2985266761 eV
energy without entropy= -91.3132549944 energy(sigma->0) = -91.30343612
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.976 0.005 4.216
2 1.236 2.978 0.005 4.219
3 1.238 2.971 0.005 4.214
4 1.234 2.979 0.005 4.218
5 0.672 0.955 0.304 1.932
6 0.673 0.961 0.309 1.943
7 0.673 0.958 0.305 1.936
8 0.673 0.960 0.310 1.943
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.159 0.001 0.000 0.160
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.75 1.25 26.16
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): 157.967
User time (sec): 157.035
System time (sec): 0.932
Elapsed time (sec): 158.071
Maximum memory used (kb): 890100.
Average memory used (kb): N/A
Minor page faults: 168432
Major page faults: 0
Voluntary context switches: 4300