iterations/neb0_image05_iter298_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 10:24:33
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 0.467 0.286 0.494- 6 1.64 5 1.64
2 0.617 0.505 0.529- 6 1.64 8 1.65
3 0.242 0.366 0.618- 5 1.64 7 1.64
4 0.191 0.615 0.514- 18 0.96 7 1.65
5 0.325 0.237 0.561- 10 1.47 9 1.50 3 1.64 1 1.64
6 0.617 0.350 0.476- 12 1.49 11 1.50 1 1.64 2 1.64
7 0.228 0.527 0.648- 14 1.48 13 1.50 3 1.64 4 1.65
8 0.579 0.654 0.468- 15 1.49 17 1.50 16 1.50 2 1.65
9 0.349 0.138 0.670- 5 1.50
10 0.244 0.180 0.451- 5 1.47
11 0.649 0.348 0.329- 6 1.50
12 0.716 0.272 0.557- 6 1.49
13 0.117 0.557 0.744- 7 1.50
14 0.361 0.565 0.701- 7 1.48
15 0.552 0.745 0.582- 8 1.49
16 0.458 0.647 0.380- 8 1.50
17 0.694 0.703 0.384- 8 1.50
18 0.206 0.578 0.426- 4 0.96
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)
0.467113350 0.285517610 0.494341620
0.617172730 0.505273810 0.528784580
0.241519810 0.366427530 0.617863960
0.190851440 0.614695190 0.513579920
0.324617960 0.237376830 0.560531490
0.616799520 0.349709400 0.476031950
0.227559520 0.527072460 0.647951770
0.579294390 0.654000630 0.467890800
0.349177680 0.137508910 0.669985190
0.244407730 0.180426380 0.450674640
0.649244880 0.348267380 0.329311810
0.715683790 0.271954810 0.556570070
0.117006450 0.557243920 0.744287870
0.360682510 0.565068440 0.700638060
0.551682290 0.745011150 0.582417750
0.457901600 0.646762150 0.380101870
0.693770760 0.702629840 0.384264030
0.205599680 0.577571720 0.425830900
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)
0.46711335 0.28551761 0.49434162
0.61717273 0.50527381 0.52878458
0.24151981 0.36642753 0.61786396
0.19085144 0.61469519 0.51357992
0.32461796 0.23737683 0.56053149
0.61679952 0.34970940 0.47603195
0.22755952 0.52707246 0.64795177
0.57929439 0.65400063 0.46789080
0.34917768 0.13750891 0.66998519
0.24440773 0.18042638 0.45067464
0.64924488 0.34826738 0.32931181
0.71568379 0.27195481 0.55657007
0.11700645 0.55724392 0.74428787
0.36068251 0.56506844 0.70063806
0.55168229 0.74501115 0.58241775
0.45790160 0.64676215 0.38010187
0.69377076 0.70262984 0.38426403
0.20559968 0.57757172 0.42583090
position of ions in cartesian coordinates (Angst):
4.67113350 2.85517610 4.94341620
6.17172730 5.05273810 5.28784580
2.41519810 3.66427530 6.17863960
1.90851440 6.14695190 5.13579920
3.24617960 2.37376830 5.60531490
6.16799520 3.49709400 4.76031950
2.27559520 5.27072460 6.47951770
5.79294390 6.54000630 4.67890800
3.49177680 1.37508910 6.69985190
2.44407730 1.80426380 4.50674640
6.49244880 3.48267380 3.29311810
7.15683790 2.71954810 5.56570070
1.17006450 5.57243920 7.44287870
3.60682510 5.65068440 7.00638060
5.51682290 7.45011150 5.82417750
4.57901600 6.46762150 3.80101870
6.93770760 7.02629840 3.84264030
2.05599680 5.77571720 4.25830900
--------------------------------------------------------------------------------------------------------
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 1343
Maximum index for augmentation-charges 4068 (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) : 0.3682767E+03 (-0.1431207E+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 = 908.74222174
-Hartree energ DENC = -2702.90233105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90498228
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.02360328
eigenvalues EBANDS = -270.16934392
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.27674376 eV
energy without entropy = 368.30034704 energy(sigma->0) = 368.28461152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3641591E+03 (-0.3507867E+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 = 908.74222174
-Hartree energ DENC = -2702.90233105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90498228
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00298215
eigenvalues EBANDS = -634.35507599
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.11759712 eV
energy without entropy = 4.11461496 energy(sigma->0) = 4.11660306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9946120E+02 (-0.9911893E+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 = 908.74222174
-Hartree energ DENC = -2702.90233105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90498228
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02441431
eigenvalues EBANDS = -733.83770561
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.34360035 eV
energy without entropy = -95.36801466 energy(sigma->0) = -95.35173845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4780710E+01 (-0.4768794E+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 = 908.74222174
-Hartree energ DENC = -2702.90233105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90498228
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02697630
eigenvalues EBANDS = -738.62097766
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.12431041 eV
energy without entropy = -100.15128670 energy(sigma->0) = -100.13330251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9530361E-01 (-0.9526127E-01)
number of electron 49.9999912 magnetization
augmentation part 2.6781556 magnetization
Broyden mixing:
rms(total) = 0.22241E+01 rms(broyden)= 0.22229E+01
rms(prec ) = 0.27355E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.74222174
-Hartree energ DENC = -2702.90233105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90498228
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02676317
eigenvalues EBANDS = -738.71606815
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21961402 eV
energy without entropy = -100.24637719 energy(sigma->0) = -100.22853508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8660316E+01 (-0.3119788E+01)
number of electron 49.9999926 magnetization
augmentation part 2.1137130 magnetization
Broyden mixing:
rms(total) = 0.11734E+01 rms(broyden)= 0.11731E+01
rms(prec ) = 0.13071E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1620
1.1620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.74222174
-Hartree energ DENC = -2806.06773669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.66611209
PAW double counting = 3104.79404624 -3043.21299263
entropy T*S EENTRO = 0.02385304
eigenvalues EBANDS = -632.13995340
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.55929842 eV
energy without entropy = -91.58315147 energy(sigma->0) = -91.56724944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8179488E+00 (-0.1791861E+00)
number of electron 49.9999927 magnetization
augmentation part 2.0284949 magnetization
Broyden mixing:
rms(total) = 0.48341E+00 rms(broyden)= 0.48334E+00
rms(prec ) = 0.59075E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2526
1.1275 1.3777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.74222174
-Hartree energ DENC = -2831.91931465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72664068
PAW double counting = 4725.42938809 -4663.95875274
entropy T*S EENTRO = 0.02428777
eigenvalues EBANDS = -607.42097168
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74134959 eV
energy without entropy = -90.76563736 energy(sigma->0) = -90.74944552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3809188E+00 (-0.5285987E-01)
number of electron 49.9999926 magnetization
augmentation part 2.0488740 magnetization
Broyden mixing:
rms(total) = 0.17420E+00 rms(broyden)= 0.17419E+00
rms(prec ) = 0.23606E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4607
2.1992 1.0915 1.0915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.74222174
-Hartree energ DENC = -2847.08760146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96135921
PAW double counting = 5430.47159181 -5369.00881676
entropy T*S EENTRO = 0.02484801
eigenvalues EBANDS = -593.09918457
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36043084 eV
energy without entropy = -90.38527884 energy(sigma->0) = -90.36871351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8980021E-01 (-0.1405480E-01)
number of electron 49.9999926 magnetization
augmentation part 2.0545096 magnetization
Broyden mixing:
rms(total) = 0.46351E-01 rms(broyden)= 0.46314E-01
rms(prec ) = 0.91738E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4088
2.2912 1.0004 1.1718 1.1718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.74222174
-Hartree energ DENC = -2862.87923258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98178229
PAW double counting = 5751.79777690 -5690.39016776
entropy T*S EENTRO = 0.02462169
eigenvalues EBANDS = -578.18278410
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27063063 eV
energy without entropy = -90.29525232 energy(sigma->0) = -90.27883786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7813156E-02 (-0.2674931E-02)
number of electron 49.9999926 magnetization
augmentation part 2.0460655 magnetization
Broyden mixing:
rms(total) = 0.31106E-01 rms(broyden)= 0.31080E-01
rms(prec ) = 0.63059E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4411
2.1446 2.1446 1.0751 1.0751 0.7660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.74222174
-Hartree energ DENC = -2868.96630096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24254033
PAW double counting = 5775.28882084 -5713.89585032
entropy T*S EENTRO = 0.02482914
eigenvalues EBANDS = -572.33422943
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26281747 eV
energy without entropy = -90.28764661 energy(sigma->0) = -90.27109385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1738838E-02 (-0.7652230E-03)
number of electron 49.9999926 magnetization
augmentation part 2.0442624 magnetization
Broyden mixing:
rms(total) = 0.19417E-01 rms(broyden)= 0.19397E-01
rms(prec ) = 0.41627E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4276
2.3366 2.3366 1.1391 1.1391 0.9281 0.6859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.74222174
-Hartree energ DENC = -2873.09162948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34860903
PAW double counting = 5749.63049192 -5688.21986066
entropy T*S EENTRO = 0.02455971
eigenvalues EBANDS = -568.33409977
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26455631 eV
energy without entropy = -90.28911602 energy(sigma->0) = -90.27274288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3012040E-02 (-0.4274271E-03)
number of electron 49.9999926 magnetization
augmentation part 2.0478456 magnetization
Broyden mixing:
rms(total) = 0.11557E-01 rms(broyden)= 0.11535E-01
rms(prec ) = 0.27893E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4307
2.6690 2.3331 1.1481 1.1481 1.0512 1.0512 0.6140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.74222174
-Hartree energ DENC = -2874.50394663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35122867
PAW double counting = 5723.72342045 -5662.29165102
entropy T*S EENTRO = 0.02476399
eigenvalues EBANDS = -566.94875674
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26756835 eV
energy without entropy = -90.29233234 energy(sigma->0) = -90.27582301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.2452923E-02 (-0.1683421E-03)
number of electron 49.9999926 magnetization
augmentation part 2.0481945 magnetization
Broyden mixing:
rms(total) = 0.86034E-02 rms(broyden)= 0.85984E-02
rms(prec ) = 0.18782E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5849
3.5529 2.5626 1.7142 1.1223 1.1223 0.9991 0.9991 0.6072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.74222174
-Hartree energ DENC = -2876.57031960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40676290
PAW double counting = 5723.21480308 -5661.77955456
entropy T*S EENTRO = 0.02459360
eigenvalues EBANDS = -564.94367963
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27002127 eV
energy without entropy = -90.29461488 energy(sigma->0) = -90.27821914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.4036415E-02 (-0.1891228E-03)
number of electron 49.9999926 magnetization
augmentation part 2.0467736 magnetization
Broyden mixing:
rms(total) = 0.45719E-02 rms(broyden)= 0.45685E-02
rms(prec ) = 0.93756E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7096
4.3831 2.5567 2.3841 1.1035 1.1035 1.1370 1.1370 0.9745 0.6071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.74222174
-Hartree energ DENC = -2878.35024639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42513458
PAW double counting = 5716.69733697 -5655.25857858
entropy T*S EENTRO = 0.02460725
eigenvalues EBANDS = -563.18968445
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27405769 eV
energy without entropy = -90.29866494 energy(sigma->0) = -90.28226010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.4145892E-02 (-0.6654722E-04)
number of electron 49.9999926 magnetization
augmentation part 2.0466876 magnetization
Broyden mixing:
rms(total) = 0.27342E-02 rms(broyden)= 0.27333E-02
rms(prec ) = 0.48014E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8054
5.5534 2.7410 2.3730 1.5606 1.1030 1.1030 1.0419 1.0419 0.9293 0.6068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.74222174
-Hartree energ DENC = -2878.93964218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43154828
PAW double counting = 5724.54229091 -5663.10426885
entropy T*S EENTRO = 0.02463175
eigenvalues EBANDS = -562.61013643
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27820358 eV
energy without entropy = -90.30283533 energy(sigma->0) = -90.28641416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1476243E-02 (-0.2301261E-04)
number of electron 49.9999926 magnetization
augmentation part 2.0470649 magnetization
Broyden mixing:
rms(total) = 0.23171E-02 rms(broyden)= 0.23162E-02
rms(prec ) = 0.36404E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7510
5.8321 2.7422 2.3752 1.5377 1.1119 1.1119 0.9945 0.9945 0.9771 0.9771
0.6069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.74222174
-Hartree energ DENC = -2878.95774546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42294029
PAW double counting = 5720.50590259 -5659.06777703
entropy T*S EENTRO = 0.02461290
eigenvalues EBANDS = -562.58498605
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27967982 eV
energy without entropy = -90.30429273 energy(sigma->0) = -90.28788412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.5632834E-03 (-0.8908114E-05)
number of electron 49.9999926 magnetization
augmentation part 2.0467654 magnetization
Broyden mixing:
rms(total) = 0.10856E-02 rms(broyden)= 0.10844E-02
rms(prec ) = 0.21467E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9067
6.7726 3.2587 2.5414 2.0531 1.4404 1.0737 1.0737 1.0903 1.0903 0.9394
0.9394 0.6071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.74222174
-Hartree energ DENC = -2878.97077790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42164645
PAW double counting = 5721.66285529 -5660.22483206
entropy T*S EENTRO = 0.02461959
eigenvalues EBANDS = -562.57112742
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28024311 eV
energy without entropy = -90.30486270 energy(sigma->0) = -90.28844964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.7283775E-03 (-0.1293998E-04)
number of electron 49.9999926 magnetization
augmentation part 2.0469117 magnetization
Broyden mixing:
rms(total) = 0.14851E-02 rms(broyden)= 0.14844E-02
rms(prec ) = 0.19322E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9076
7.1759 3.4823 2.5617 2.2893 1.3512 1.1367 1.1367 0.6071 1.0331 1.0331
0.9339 1.0287 1.0287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.74222174
-Hartree energ DENC = -2878.94395446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41787008
PAW double counting = 5722.26031114 -5660.82201474
entropy T*S EENTRO = 0.02460671
eigenvalues EBANDS = -562.59516315
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28097148 eV
energy without entropy = -90.30557820 energy(sigma->0) = -90.28917372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.9003368E-04 (-0.9887026E-06)
number of electron 49.9999926 magnetization
augmentation part 2.0468609 magnetization
Broyden mixing:
rms(total) = 0.75213E-03 rms(broyden)= 0.75204E-03
rms(prec ) = 0.10250E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9212
7.4252 3.7818 2.5622 2.4113 1.4349 1.2433 1.2433 1.1549 1.1549 0.6071
1.0514 1.0514 0.9419 0.8336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.74222174
-Hartree energ DENC = -2878.95456547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41822125
PAW double counting = 5721.41606722 -5659.97791392
entropy T*S EENTRO = 0.02460749
eigenvalues EBANDS = -562.58485103
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28106152 eV
energy without entropy = -90.30566901 energy(sigma->0) = -90.28926402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 611
total energy-change (2. order) :-0.9213956E-04 (-0.6784344E-05)
number of electron 49.9999926 magnetization
augmentation part 2.0469289 magnetization
Broyden mixing:
rms(total) = 0.12056E-02 rms(broyden)= 0.12044E-02
rms(prec ) = 0.15378E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9274
7.6260 4.2241 2.5755 2.4340 1.8954 1.1299 1.1299 1.0937 1.0937 0.6071
1.2199 1.0332 1.0332 0.9077 0.9077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.74222174
-Hartree energ DENC = -2878.94068226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41784602
PAW double counting = 5720.86213711 -5659.42382515
entropy T*S EENTRO = 0.02461259
eigenvalues EBANDS = -562.59861490
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28115366 eV
energy without entropy = -90.30576625 energy(sigma->0) = -90.28935785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.1596802E-04 (-0.1331583E-05)
number of electron 49.9999926 magnetization
augmentation part 2.0469005 magnetization
Broyden mixing:
rms(total) = 0.37660E-03 rms(broyden)= 0.37603E-03
rms(prec ) = 0.48416E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8732
7.7769 4.2897 2.6100 2.4060 1.7137 1.0586 1.0586 1.3074 0.6071 1.0553
1.0553 1.0734 1.0734 0.9990 0.9990 0.8879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.74222174
-Hartree energ DENC = -2878.94258247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41816772
PAW double counting = 5721.42082538 -5659.98264861
entropy T*S EENTRO = 0.02461136
eigenvalues EBANDS = -562.59691594
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28116963 eV
energy without entropy = -90.30578098 energy(sigma->0) = -90.28937341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.7526146E-05 (-0.5908923E-06)
number of electron 49.9999926 magnetization
augmentation part 2.0469005 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.74222174
-Hartree energ DENC = -2878.93684178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41786639
PAW double counting = 5721.24654575 -5659.80829110
entropy T*S EENTRO = 0.02461085
eigenvalues EBANDS = -562.60244020
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28117715 eV
energy without entropy = -90.30578800 energy(sigma->0) = -90.28938077
--------------------------------------------------------------------------------------------------------
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 -79.6844 2 -79.6010 3 -79.7290 4 -79.6273 5 -93.1655
6 -93.1110 7 -93.0046 8 -92.7058 9 -39.6832 10 -39.6447
11 -39.5485 12 -39.6478 13 -39.6310 14 -39.5500 15 -39.7055
16 -39.6535 17 -39.5981 18 -44.0707
E-fermi : -5.7454 XC(G=0): -2.6365 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2632 2.00000
2 -24.0032 2.00000
3 -23.6717 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
13.683 -16.766 -0.008 -0.024 -0.005 0.010 0.030 0.006
-16.766 20.573 0.010 0.030 0.006 -0.013 -0.038 -0.007
-0.008 0.010 -10.243 0.014 -0.054 12.652 -0.018 0.072
-0.024 0.030 0.014 -10.231 0.043 -0.018 12.636 -0.057
-0.005 0.006 -0.054 0.043 -10.362 0.072 -0.057 12.811
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0.006 -0.007 0.072 -0.057 12.811 -0.097 0.077 -15.759
total augmentation occupancy for first ion, spin component: 1
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0.006 0.003 0.075 -0.057 0.441 0.022 -0.016 0.086
------------------------ 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 764.20082 882.85569 -738.31624 -57.28262 -37.52419 -294.48364
Hartree 1440.55446 1339.81916 98.56643 -24.81338 -36.57222 -204.21621
E(xc) -204.24915 -203.59004 -204.28040 -0.05729 0.07575 -0.25309
Local -2794.12708 -2780.47928 61.54435 77.62870 80.63676 489.57735
n-local 16.03760 15.73162 17.11620 -1.18353 -0.34021 0.45992
augment 8.02519 6.86721 6.96241 0.34773 -0.38801 0.36084
Kinetic 758.61374 728.88875 747.78981 6.05589 -5.33761 8.97057
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4113662 -2.3738389 -3.0843713 0.6955054 0.5502646 0.4157359
in kB -5.4656136 -3.8033109 -4.9417098 1.1143229 0.8816215 0.6660827
external PRESSURE = -4.7368781 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
-----------------------------------------------------------------------------------------------
-.332E+02 0.131E+03 0.772E+02 0.313E+02 -.134E+03 -.869E+02 0.183E+01 0.308E+01 0.987E+01 -.359E-03 0.123E-03 -.915E-06
-.124E+03 -.647E+02 -.748E+02 0.132E+03 0.661E+02 0.971E+02 -.754E+01 -.151E+01 -.222E+02 -.469E-03 -.208E-03 -.482E-04
0.131E+03 0.796E+02 -.956E+02 -.144E+03 -.855E+02 0.101E+03 0.130E+02 0.576E+01 -.513E+01 0.111E-03 -.655E-04 0.664E-03
0.107E+03 -.170E+03 0.683E+02 -.121E+03 0.203E+03 -.577E+02 0.140E+02 -.329E+02 -.104E+02 0.672E-03 -.471E-03 0.501E-03
0.570E+02 0.168E+03 -.147E+02 -.586E+02 -.171E+03 0.137E+02 0.186E+01 0.322E+01 0.941E+00 0.148E-03 0.458E-03 0.397E-03
-.140E+03 0.871E+02 0.603E+02 0.142E+03 -.879E+02 -.618E+02 -.279E+01 0.744E+00 0.134E+01 -.468E-03 -.775E-03 -.260E-03
0.379E+02 -.745E+02 -.143E+03 -.363E+02 0.763E+02 0.145E+03 -.155E+01 -.180E+01 -.172E+01 0.252E-03 -.595E-03 0.142E-03
-.191E+02 -.146E+03 0.539E+02 0.184E+02 0.148E+03 -.553E+02 0.665E+00 -.244E+01 0.120E+01 -.553E-03 0.606E-03 -.382E-03
-.937E+00 0.392E+02 -.342E+02 0.141E+01 -.410E+02 0.363E+02 -.503E+00 0.209E+01 -.225E+01 0.243E-04 0.392E-05 0.136E-03
0.288E+02 0.317E+02 0.332E+02 -.307E+02 -.331E+02 -.357E+02 0.177E+01 0.124E+01 0.243E+01 0.141E-03 0.495E-04 0.561E-05
-.212E+02 0.102E+02 0.492E+02 0.218E+02 -.103E+02 -.520E+02 -.664E+00 0.354E-01 0.301E+01 -.741E-04 -.297E-04 -.119E-03
-.370E+02 0.294E+02 -.185E+02 0.390E+02 -.309E+02 0.202E+02 -.210E+01 0.164E+01 -.170E+01 -.790E-04 0.654E-04 0.546E-04
0.320E+02 -.140E+02 -.399E+02 -.342E+02 0.145E+02 0.418E+02 0.234E+01 -.669E+00 -.200E+01 0.195E-04 -.718E-04 0.792E-04
-.235E+02 -.227E+02 -.383E+02 0.265E+02 0.237E+02 0.396E+02 -.288E+01 -.773E+00 -.113E+01 0.258E-04 -.315E-04 0.856E-04
-.242E+01 -.357E+02 -.252E+02 0.188E+01 0.377E+02 0.276E+02 0.604E+00 -.191E+01 -.243E+01 -.167E-03 0.453E-04 0.460E-04
0.165E+02 -.186E+02 0.357E+02 -.189E+02 0.185E+02 -.374E+02 0.244E+01 0.975E-01 0.177E+01 -.399E-04 0.958E-05 -.404E-04
-.280E+02 -.245E+02 0.265E+02 0.303E+02 0.255E+02 -.282E+02 -.234E+01 -.979E+00 0.172E+01 -.100E-03 -.324E-04 -.124E-03
0.212E+01 0.164E+02 0.986E+02 -.814E+00 -.196E+02 -.107E+03 -.118E+01 0.307E+01 0.782E+01 0.875E-04 -.524E-04 0.923E-04
-----------------------------------------------------------------------------------------------
-.169E+02 0.221E+02 0.189E+02 -.481E-13 -.924E-13 0.711E-13 0.169E+02 -.220E+02 -.189E+02 -.828E-03 -.972E-03 0.123E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67113 2.85518 4.94342 -0.027488 -0.123486 0.099218
6.17173 5.05274 5.28785 0.051779 -0.110319 0.059607
2.41520 3.66428 6.17864 -0.265148 -0.155046 0.104173
1.90851 6.14695 5.13580 -0.207846 0.089161 0.079729
3.24618 2.37377 5.60531 0.249681 0.041727 -0.044627
6.16800 3.49709 4.76032 -0.005832 -0.089464 -0.150614
2.27560 5.27072 6.47952 0.008516 0.011424 0.132233
5.79294 6.54001 4.67891 0.030465 0.156770 -0.174167
3.49178 1.37509 6.69985 -0.029299 0.237753 -0.119334
2.44408 1.80426 4.50675 -0.126663 -0.170699 -0.118233
6.49245 3.48267 3.29312 -0.033782 -0.055627 0.205933
7.15684 2.71955 5.56570 -0.102989 0.088892 -0.050160
1.17006 5.57244 7.44288 0.170380 -0.176228 -0.061864
3.60683 5.65068 7.00638 0.113754 0.249723 0.145133
5.51682 7.45011 5.82418 0.058780 0.029940 -0.038355
4.57902 6.46762 3.80102 0.062040 -0.023903 0.048731
6.93771 7.02630 3.84264 -0.074952 0.051539 0.105782
2.05600 5.77572 4.25831 0.128607 -0.052156 -0.223185
-----------------------------------------------------------------------------------
total drift: -0.008842 0.027728 -0.007905
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2811771520 eV
energy without entropy= -90.3057880043 energy(sigma->0) = -90.28938077
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.231 2.984 0.004 4.219
2 1.238 2.966 0.006 4.210
3 1.233 2.981 0.005 4.219
4 1.243 2.956 0.010 4.210
5 0.670 0.952 0.309 1.931
6 0.670 0.953 0.307 1.930
7 0.675 0.961 0.307 1.943
8 0.689 0.977 0.201 1.867
9 0.150 0.001 0.000 0.151
10 0.154 0.001 0.000 0.155
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.151 0.001 0.000 0.151
14 0.153 0.001 0.000 0.154
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
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): 157.102
User time (sec): 156.178
System time (sec): 0.924
Elapsed time (sec): 157.209
Maximum memory used (kb): 891284.
Average memory used (kb): N/A
Minor page faults: 171784
Major page faults: 0
Voluntary context switches: 2374