./iterations/neb0_image05_iter162_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 04:02:46
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.475 0.233 0.487- 6 1.63 5 1.64
2 0.537 0.495 0.479- 6 1.65 8 1.65
3 0.301 0.362 0.652- 5 1.63 7 1.65
4 0.232 0.587 0.515- 18 0.98 7 1.67
5 0.331 0.227 0.565- 9 1.48 10 1.49 3 1.63 1 1.64
6 0.595 0.341 0.461- 12 1.49 11 1.50 1 1.63 2 1.65
7 0.258 0.520 0.665- 13 1.48 14 1.49 3 1.65 4 1.67
8 0.548 0.653 0.435- 16 1.46 15 1.50 17 1.51 2 1.65
9 0.337 0.116 0.662- 5 1.48
10 0.225 0.204 0.463- 5 1.49
11 0.648 0.320 0.322- 6 1.50
12 0.701 0.315 0.562- 6 1.49
13 0.133 0.529 0.744- 7 1.48
14 0.368 0.589 0.738- 7 1.49
15 0.451 0.736 0.512- 8 1.50
16 0.517 0.663 0.292- 8 1.46
17 0.685 0.706 0.473- 8 1.51
18 0.267 0.677 0.503- 4 0.98
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.475001070 0.233497370 0.486611430
0.536933070 0.494652640 0.479322550
0.300955640 0.361621660 0.651806720
0.232404200 0.586607880 0.514539870
0.331025370 0.226952490 0.565337950
0.595015840 0.341324010 0.460747730
0.258121670 0.520167710 0.665233040
0.548459730 0.653264060 0.434854210
0.337008520 0.115768470 0.662332230
0.225153350 0.203974030 0.462897890
0.648435860 0.319955360 0.322229230
0.700869340 0.314980300 0.561808530
0.133169650 0.528537680 0.744454350
0.367839610 0.589206930 0.737890310
0.450753950 0.735813950 0.512482190
0.516780890 0.663175350 0.292210270
0.685141340 0.705947000 0.472923470
0.267016910 0.677071030 0.503376120
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)
0.47500107 0.23349737 0.48661143
0.53693307 0.49465264 0.47932255
0.30095564 0.36162166 0.65180672
0.23240420 0.58660788 0.51453987
0.33102537 0.22695249 0.56533795
0.59501584 0.34132401 0.46074773
0.25812167 0.52016771 0.66523304
0.54845973 0.65326406 0.43485421
0.33700852 0.11576847 0.66233223
0.22515335 0.20397403 0.46289789
0.64843586 0.31995536 0.32222923
0.70086934 0.31498030 0.56180853
0.13316965 0.52853768 0.74445435
0.36783961 0.58920693 0.73789031
0.45075395 0.73581395 0.51248219
0.51678089 0.66317535 0.29221027
0.68514134 0.70594700 0.47292347
0.26701691 0.67707103 0.50337612
position of ions in cartesian coordinates (Angst):
4.75001070 2.33497370 4.86611430
5.36933070 4.94652640 4.79322550
3.00955640 3.61621660 6.51806720
2.32404200 5.86607880 5.14539870
3.31025370 2.26952490 5.65337950
5.95015840 3.41324010 4.60747730
2.58121670 5.20167710 6.65233040
5.48459730 6.53264060 4.34854210
3.37008520 1.15768470 6.62332230
2.25153350 2.03974030 4.62897890
6.48435860 3.19955360 3.22229230
7.00869340 3.14980300 5.61808530
1.33169650 5.28537680 7.44454350
3.67839610 5.89206930 7.37890310
4.50753950 7.35813950 5.12482190
5.16780890 6.63175350 2.92210270
6.85141340 7.05947000 4.72923470
2.67016910 6.77071030 5.03376120
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 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 : 632
total energy-change (2. order) : 0.3676347E+03 (-0.1432635E+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 = 1019.39184797
-Hartree energ DENC = -2813.33629383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09969950
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00554183
eigenvalues EBANDS = -271.23983203
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.63469776 eV
energy without entropy = 367.64023960 energy(sigma->0) = 367.63654504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3658497E+03 (-0.3526450E+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 = 1019.39184797
-Hartree energ DENC = -2813.33629383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09969950
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00514556
eigenvalues EBANDS = -637.10023425
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.78498295 eV
energy without entropy = 1.77983739 energy(sigma->0) = 1.78326776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9701933E+02 (-0.9668282E+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 = 1019.39184797
-Hartree energ DENC = -2813.33629383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09969950
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01539890
eigenvalues EBANDS = -734.12981804
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.23434750 eV
energy without entropy = -95.24974641 energy(sigma->0) = -95.23948047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4654870E+01 (-0.4644616E+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 = 1019.39184797
-Hartree energ DENC = -2813.33629383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09969950
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02070149
eigenvalues EBANDS = -738.78999018
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.88921706 eV
energy without entropy = -99.90991855 energy(sigma->0) = -99.89611755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9390099E-01 (-0.9385982E-01)
number of electron 49.9999946 magnetization
augmentation part 2.6620367 magnetization
Broyden mixing:
rms(total) = 0.22146E+01 rms(broyden)= 0.22135E+01
rms(prec ) = 0.27206E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1019.39184797
-Hartree energ DENC = -2813.33629383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09969950
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02037302
eigenvalues EBANDS = -738.88356270
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.98311805 eV
energy without entropy = -100.00349107 energy(sigma->0) = -99.98990906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8473863E+01 (-0.3018514E+01)
number of electron 49.9999953 magnetization
augmentation part 2.1051311 magnetization
Broyden mixing:
rms(total) = 0.11672E+01 rms(broyden)= 0.11669E+01
rms(prec ) = 0.13004E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1750
1.1750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1019.39184797
-Hartree energ DENC = -2915.07115524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.77210798
PAW double counting = 3099.47163788 -3037.86451533
entropy T*S EENTRO = 0.02482663
eigenvalues EBANDS = -633.86915638
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.50925531 eV
energy without entropy = -91.53408194 energy(sigma->0) = -91.51753085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8056105E+00 (-0.1824792E+00)
number of electron 49.9999954 magnetization
augmentation part 2.0176959 magnetization
Broyden mixing:
rms(total) = 0.48049E+00 rms(broyden)= 0.48042E+00
rms(prec ) = 0.58754E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2631
1.1378 1.3884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1019.39184797
-Hartree energ DENC = -2941.39684037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.85172895
PAW double counting = 4728.33292460 -4666.83895237
entropy T*S EENTRO = 0.02375639
eigenvalues EBANDS = -608.70326116
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.70364480 eV
energy without entropy = -90.72740119 energy(sigma->0) = -90.71156360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3786530E+00 (-0.5397532E-01)
number of electron 49.9999954 magnetization
augmentation part 2.0413480 magnetization
Broyden mixing:
rms(total) = 0.16886E+00 rms(broyden)= 0.16884E+00
rms(prec ) = 0.23156E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4688
2.2074 1.0996 1.0996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1019.39184797
-Hartree energ DENC = -2956.55270306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.06429249
PAW double counting = 5431.73092339 -5370.24136645
entropy T*S EENTRO = 0.02357938
eigenvalues EBANDS = -594.37671676
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32499184 eV
energy without entropy = -90.34857122 energy(sigma->0) = -90.33285163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8938266E-01 (-0.1381496E-01)
number of electron 49.9999954 magnetization
augmentation part 2.0445015 magnetization
Broyden mixing:
rms(total) = 0.44291E-01 rms(broyden)= 0.44267E-01
rms(prec ) = 0.89188E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4846
2.3310 1.1142 1.1142 1.3789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1019.39184797
-Hartree energ DENC = -2972.89598186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.08605800
PAW double counting = 5743.60503054 -5682.17571683
entropy T*S EENTRO = 0.02403713
eigenvalues EBANDS = -578.90603533
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23560918 eV
energy without entropy = -90.25964631 energy(sigma->0) = -90.24362156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.7964244E-02 (-0.4541616E-02)
number of electron 49.9999954 magnetization
augmentation part 2.0337598 magnetization
Broyden mixing:
rms(total) = 0.32664E-01 rms(broyden)= 0.32648E-01
rms(prec ) = 0.57638E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4755
2.1413 2.1413 0.8978 1.0986 1.0986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1019.39184797
-Hartree energ DENC = -2981.41143397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42676932
PAW double counting = 5773.37520362 -5711.95846698
entropy T*S EENTRO = 0.02382231
eigenvalues EBANDS = -570.71053840
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22764493 eV
energy without entropy = -90.25146724 energy(sigma->0) = -90.23558570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2359090E-02 (-0.5903674E-03)
number of electron 49.9999954 magnetization
augmentation part 2.0344967 magnetization
Broyden mixing:
rms(total) = 0.17118E-01 rms(broyden)= 0.17116E-01
rms(prec ) = 0.38597E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5063
2.6091 2.0970 1.0157 1.0157 1.1503 1.1503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1019.39184797
-Hartree energ DENC = -2982.83191736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40868824
PAW double counting = 5730.50620832 -5669.06229255
entropy T*S EENTRO = 0.02416419
eigenvalues EBANDS = -569.30185403
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23000402 eV
energy without entropy = -90.25416822 energy(sigma->0) = -90.23805875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2816998E-02 (-0.8620886E-03)
number of electron 49.9999954 magnetization
augmentation part 2.0402671 magnetization
Broyden mixing:
rms(total) = 0.13455E-01 rms(broyden)= 0.13442E-01
rms(prec ) = 0.25995E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5183
2.6645 2.6645 1.0190 1.1213 1.1213 1.0186 1.0186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1019.39184797
-Hartree energ DENC = -2985.43880065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46447416
PAW double counting = 5717.25544968 -5655.79189354
entropy T*S EENTRO = 0.02418196
eigenvalues EBANDS = -566.77323180
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23282102 eV
energy without entropy = -90.25700298 energy(sigma->0) = -90.24088167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 818
total energy-change (2. order) :-0.2822739E-02 (-0.1452580E-03)
number of electron 49.9999954 magnetization
augmentation part 2.0386007 magnetization
Broyden mixing:
rms(total) = 0.74829E-02 rms(broyden)= 0.74811E-02
rms(prec ) = 0.15652E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6656
3.6506 2.4711 2.0724 0.9453 1.0610 1.0610 1.0316 1.0316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1019.39184797
-Hartree energ DENC = -2987.00357900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47568309
PAW double counting = 5699.68537268 -5638.21916143
entropy T*S EENTRO = 0.02408338
eigenvalues EBANDS = -565.22504165
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23564376 eV
energy without entropy = -90.25972714 energy(sigma->0) = -90.24367155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.3331150E-02 (-0.1517629E-03)
number of electron 49.9999954 magnetization
augmentation part 2.0370826 magnetization
Broyden mixing:
rms(total) = 0.52667E-02 rms(broyden)= 0.52639E-02
rms(prec ) = 0.91212E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7504
4.5930 2.6049 2.3059 1.1346 1.1346 1.1240 0.9277 0.9645 0.9645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1019.39184797
-Hartree energ DENC = -2988.67750823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51542814
PAW double counting = 5711.95174041 -5650.48573276
entropy T*S EENTRO = 0.02410128
eigenvalues EBANDS = -563.59400293
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23897491 eV
energy without entropy = -90.26307619 energy(sigma->0) = -90.24700867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.3114870E-02 (-0.3889039E-04)
number of electron 49.9999954 magnetization
augmentation part 2.0366013 magnetization
Broyden mixing:
rms(total) = 0.41773E-02 rms(broyden)= 0.41767E-02
rms(prec ) = 0.61891E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8235
5.5054 2.7398 2.3129 1.6361 1.0145 1.0145 1.0794 1.0794 0.9263 0.9263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1019.39184797
-Hartree energ DENC = -2989.08320871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51408521
PAW double counting = 5712.11955275 -5650.65595493
entropy T*S EENTRO = 0.02408231
eigenvalues EBANDS = -563.18764558
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24208978 eV
energy without entropy = -90.26617210 energy(sigma->0) = -90.25011722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1587315E-02 (-0.4671706E-04)
number of electron 49.9999954 magnetization
augmentation part 2.0381497 magnetization
Broyden mixing:
rms(total) = 0.23738E-02 rms(broyden)= 0.23703E-02
rms(prec ) = 0.35945E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8944
6.3432 2.9623 2.5399 1.8359 1.0003 1.0003 1.1012 1.1012 0.9150 1.0193
1.0193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1019.39184797
-Hartree energ DENC = -2989.02958433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50057910
PAW double counting = 5707.98322964 -5646.51620849
entropy T*S EENTRO = 0.02408582
eigenvalues EBANDS = -563.23277800
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24367710 eV
energy without entropy = -90.26776292 energy(sigma->0) = -90.25170570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.8141034E-03 (-0.9238155E-05)
number of electron 49.9999954 magnetization
augmentation part 2.0381058 magnetization
Broyden mixing:
rms(total) = 0.19284E-02 rms(broyden)= 0.19282E-02
rms(prec ) = 0.25042E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9225
6.7814 3.1065 2.4093 2.4093 1.0278 1.0278 1.0553 1.0553 1.1338 1.1338
0.8714 1.0584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1019.39184797
-Hartree energ DENC = -2989.11090154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50206202
PAW double counting = 5710.40884580 -5648.94205538
entropy T*S EENTRO = 0.02409510
eigenvalues EBANDS = -563.15353636
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24449120 eV
energy without entropy = -90.26858630 energy(sigma->0) = -90.25252290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3870811E-03 (-0.7606959E-05)
number of electron 49.9999954 magnetization
augmentation part 2.0380037 magnetization
Broyden mixing:
rms(total) = 0.10373E-02 rms(broyden)= 0.10365E-02
rms(prec ) = 0.13490E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9569
7.1378 3.7855 2.5650 2.2141 1.6318 1.0415 1.0415 1.0393 1.0393 1.0631
1.0631 0.9088 0.9088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1019.39184797
-Hartree energ DENC = -2989.03426929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49736820
PAW double counting = 5709.97853547 -5648.51083557
entropy T*S EENTRO = 0.02409093
eigenvalues EBANDS = -563.22676719
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24487828 eV
energy without entropy = -90.26896921 energy(sigma->0) = -90.25290859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.8430120E-04 (-0.1123942E-05)
number of electron 49.9999954 magnetization
augmentation part 2.0377943 magnetization
Broyden mixing:
rms(total) = 0.36094E-03 rms(broyden)= 0.36049E-03
rms(prec ) = 0.53536E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9637
7.3628 4.0900 2.5313 2.5313 1.7982 1.0423 1.0423 1.0947 1.0947 1.0300
1.0300 0.9612 0.9413 0.9413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1019.39184797
-Hartree energ DENC = -2989.08199813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50045568
PAW double counting = 5711.55486011 -5650.08785301
entropy T*S EENTRO = 0.02408508
eigenvalues EBANDS = -563.18151148
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24496258 eV
energy without entropy = -90.26904767 energy(sigma->0) = -90.25299094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.7677143E-04 (-0.1069631E-05)
number of electron 49.9999954 magnetization
augmentation part 2.0376719 magnetization
Broyden mixing:
rms(total) = 0.28578E-03 rms(broyden)= 0.28557E-03
rms(prec ) = 0.37945E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9805
7.6460 4.4506 2.7293 2.4231 1.8996 1.4495 1.0601 1.0601 1.0273 1.0273
1.0711 1.0711 0.8933 0.9493 0.9493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1019.39184797
-Hartree energ DENC = -2989.07766801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50062598
PAW double counting = 5711.46416186 -5649.99732376
entropy T*S EENTRO = 0.02408422
eigenvalues EBANDS = -563.18591881
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24503935 eV
energy without entropy = -90.26912357 energy(sigma->0) = -90.25306743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2353756E-04 (-0.2623352E-06)
number of electron 49.9999954 magnetization
augmentation part 2.0376555 magnetization
Broyden mixing:
rms(total) = 0.23447E-03 rms(broyden)= 0.23445E-03
rms(prec ) = 0.29578E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9938
7.8304 4.5763 2.5604 2.4387 2.4387 1.7297 1.0494 1.0494 1.1385 1.1385
1.0310 1.0310 1.0413 1.0413 0.9028 0.9028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1019.39184797
-Hartree energ DENC = -2989.07391605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50057891
PAW double counting = 5711.32814934 -5649.86136380
entropy T*S EENTRO = 0.02408450
eigenvalues EBANDS = -563.18959496
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24506289 eV
energy without entropy = -90.26914739 energy(sigma->0) = -90.25309106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.9533348E-05 (-0.2321155E-06)
number of electron 49.9999954 magnetization
augmentation part 2.0376555 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1019.39184797
-Hartree energ DENC = -2989.06786422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50022397
PAW double counting = 5710.93697194 -5649.47015889
entropy T*S EENTRO = 0.02408560
eigenvalues EBANDS = -563.19533000
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24507243 eV
energy without entropy = -90.26915803 energy(sigma->0) = -90.25310096
--------------------------------------------------------------------------------------------------------
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 -79.6913 2 -79.7421 3 -79.6476 4 -79.5224 5 -93.0473
6 -93.1352 7 -92.9463 8 -92.9535 9 -39.6335 10 -39.6125
11 -39.6162 12 -39.5890 13 -39.4551 14 -39.5311 15 -40.0375
16 -40.0424 17 -39.7431 18 -43.8229
E-fermi : -5.6819 XC(G=0): -2.6213 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2379 2.00000
2 -23.9580 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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-16.758 20.563 0.062 0.031 -0.013 -0.078 -0.039 0.016
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-0.024 0.031 0.011 -10.242 0.051 -0.014 12.650 -0.068
0.010 -0.013 -0.048 0.051 -10.342 0.064 -0.068 12.785
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 385.86833 1181.11816 -547.59674 -49.78558 -108.72916 -482.42839
Hartree 1118.61286 1549.06358 321.38778 -50.58575 -74.76923 -343.29436
E(xc) -204.33384 -203.31463 -204.63312 0.09974 -0.07033 -0.29967
Local -2096.44697 -3267.78172 -370.40162 105.72322 179.24115 815.55814
n-local 16.30119 16.20434 17.43630 -0.01155 -0.45999 0.40467
augment 7.98673 5.60946 8.01194 -0.36949 0.27527 0.31736
Kinetic 762.56653 708.20714 765.50317 -4.05659 4.00109 9.03245
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9121106 -3.3606006 -2.7592504 1.0139970 -0.5111896 -0.7097915
in kB -3.0635403 -5.3842781 -4.4208085 1.6246030 -0.8190164 -1.1372119
external PRESSURE = -4.2895423 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
-----------------------------------------------------------------------------------------------
-.592E+02 0.196E+03 0.805E+02 0.632E+02 -.216E+03 -.904E+02 -.416E+01 0.199E+02 0.989E+01 -.570E-04 0.121E-03 0.291E-03
-.840E+02 -.674E+02 0.145E+02 0.707E+02 0.657E+02 -.238E+01 0.135E+02 0.160E+01 -.121E+02 -.279E-03 -.365E-04 0.399E-03
0.777E+02 0.666E+02 -.167E+03 -.754E+02 -.703E+02 0.183E+03 -.257E+01 0.400E+01 -.154E+02 0.760E-04 -.429E-04 0.321E-03
0.158E+03 -.883E+02 0.113E+03 -.177E+03 0.649E+02 -.137E+03 0.188E+02 0.234E+02 0.240E+02 0.349E-03 -.185E-03 0.612E-03
0.979E+02 0.155E+03 -.604E+01 -.100E+03 -.158E+03 0.634E+01 0.201E+01 0.254E+01 -.390E+00 -.427E-03 -.106E-03 0.439E-03
-.170E+03 0.533E+02 0.567E+02 0.173E+03 -.549E+02 -.571E+02 -.325E+01 0.175E+01 0.229E+00 -.869E-05 0.129E-02 0.139E-03
0.671E+02 -.798E+02 -.147E+03 -.675E+02 0.830E+02 0.150E+03 0.484E+00 -.325E+01 -.334E+01 0.162E-03 -.705E-04 0.487E-03
-.592E+02 -.148E+03 0.589E+02 0.597E+02 0.150E+03 -.604E+02 -.626E-01 -.285E+01 0.214E+01 -.169E-03 -.920E-03 0.320E-03
0.645E+01 0.422E+02 -.316E+02 -.629E+01 -.449E+02 0.338E+02 -.131E+00 0.242E+01 -.214E+01 -.176E-04 -.235E-04 0.378E-04
0.397E+02 0.229E+02 0.305E+02 -.420E+02 -.234E+02 -.327E+02 0.223E+01 0.486E+00 0.217E+01 0.364E-04 -.106E-04 0.506E-04
-.286E+02 0.126E+02 0.453E+02 0.296E+02 -.130E+02 -.480E+02 -.112E+01 0.476E+00 0.286E+01 -.302E-05 0.162E-04 -.234E-05
-.448E+02 0.138E+02 -.252E+02 0.471E+02 -.143E+02 0.274E+02 -.225E+01 0.591E+00 -.216E+01 -.340E-04 0.619E-04 0.207E-05
0.404E+02 -.955E+01 -.354E+02 -.432E+02 0.965E+01 0.371E+02 0.270E+01 -.205E+00 -.172E+01 0.599E-04 -.443E-05 0.482E-04
-.200E+02 -.285E+02 -.428E+02 0.224E+02 0.300E+02 0.443E+02 -.233E+01 -.143E+01 -.158E+01 -.353E-04 0.965E-06 0.107E-04
0.433E+01 -.402E+02 -.108E+02 -.616E+01 0.419E+02 0.124E+02 0.185E+01 -.172E+01 -.161E+01 0.923E-05 0.641E-05 0.292E-04
-.240E+00 -.177E+02 0.462E+02 -.468E+00 0.180E+02 -.499E+02 0.742E+00 -.185E+00 0.319E+01 -.105E-04 -.668E-05 0.115E-04
-.374E+02 -.251E+02 -.371E+01 0.398E+02 0.260E+02 0.423E+01 -.270E+01 -.105E+01 -.804E+00 -.789E-04 -.410E-04 0.401E-05
-.945E+01 -.971E+02 0.196E+02 0.122E+02 0.105E+03 -.208E+02 -.279E+01 -.755E+01 0.116E+01 0.167E-03 0.233E-03 0.503E-04
-----------------------------------------------------------------------------------------------
-.209E+02 -.389E+02 -.441E+01 -.711E-14 -.711E-13 -.497E-13 0.209E+02 0.389E+02 0.439E+01 -.260E-03 0.280E-03 0.325E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.75001 2.33497 4.86611 -0.150813 0.016592 -0.032573
5.36933 4.94653 4.79323 0.182792 -0.083936 -0.000491
3.00956 3.61622 6.51807 -0.269236 0.362928 -0.006844
2.32404 5.86608 5.14540 -0.064120 -0.032196 0.295621
3.31025 2.26952 5.65338 -0.171311 -0.187366 -0.087130
5.95016 3.41324 4.60748 0.314287 0.151002 -0.138062
2.58122 5.20168 6.65233 0.057829 -0.096169 -0.096411
5.48460 6.53264 4.34854 0.433941 -0.089386 0.617838
3.37009 1.15768 6.62332 0.020785 -0.197178 0.093515
2.25153 2.03974 4.62898 -0.017474 0.042681 0.025862
6.48436 3.19955 3.22229 -0.122067 0.099872 0.135776
7.00869 3.14980 5.61809 0.056076 0.107842 0.031762
1.33170 5.28538 7.44454 -0.118146 -0.106675 0.010522
3.67840 5.89207 7.37890 0.079004 0.119351 -0.039029
4.50754 7.35814 5.12482 0.014848 -0.023957 -0.019694
5.16781 6.63175 2.92210 0.034353 0.174607 -0.469796
6.85141 7.05947 4.72923 -0.270104 -0.100906 -0.276179
2.67017 6.77071 5.03376 -0.010644 -0.157108 -0.044688
-----------------------------------------------------------------------------------
total drift: -0.000242 0.000540 -0.013592
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2450724251 eV
energy without entropy= -90.2691580274 energy(sigma->0) = -90.25310096
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.974 0.006 4.219
2 1.233 2.971 0.005 4.209
3 1.233 2.982 0.005 4.220
4 1.246 2.939 0.010 4.195
5 0.673 0.966 0.315 1.954
6 0.671 0.956 0.307 1.934
7 0.673 0.957 0.294 1.923
8 0.687 0.975 0.203 1.866
9 0.154 0.001 0.000 0.154
10 0.152 0.001 0.000 0.152
11 0.151 0.001 0.000 0.152
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.154
15 0.152 0.001 0.000 0.153
16 0.153 0.001 0.000 0.154
17 0.148 0.001 0.000 0.149
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.18 15.73 1.14 26.05
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 159.715
User time (sec): 158.823
System time (sec): 0.892
Elapsed time (sec): 159.844
Maximum memory used (kb): 887248.
Average memory used (kb): N/A
Minor page faults: 176373
Major page faults: 0
Voluntary context switches: 3426