./iterations/neb0_image03_iter127_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 02:24:16
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 0.466 0.243 0.487- 5 1.64 6 1.64
2 0.527 0.484 0.384- 6 1.64 8 1.65
3 0.320 0.359 0.683- 5 1.64 7 1.64
4 0.322 0.608 0.592- 18 0.97 7 1.66
5 0.328 0.235 0.576- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.587 0.340 0.434- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.269 0.512 0.716- 14 1.49 13 1.49 3 1.64 4 1.66
8 0.540 0.648 0.378- 16 1.50 15 1.50 17 1.50 2 1.65
9 0.331 0.109 0.654- 5 1.49
10 0.210 0.240 0.486- 5 1.49
11 0.649 0.270 0.318- 6 1.49
12 0.683 0.363 0.545- 6 1.49
13 0.120 0.516 0.723- 7 1.49
14 0.331 0.552 0.846- 7 1.49
15 0.408 0.712 0.350- 8 1.50
16 0.634 0.681 0.266- 8 1.50
17 0.596 0.702 0.506- 8 1.50
18 0.288 0.699 0.587- 4 0.97
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)
0.465515920 0.242616610 0.486987340
0.526701160 0.483746990 0.383859420
0.319966930 0.359354960 0.682954100
0.322488180 0.608277850 0.591867480
0.328435160 0.235286180 0.576147730
0.586733040 0.339536710 0.433512120
0.269237320 0.512003350 0.716176670
0.540414800 0.647795180 0.378160530
0.331320660 0.108889580 0.654209660
0.210099020 0.239738030 0.485860730
0.649167160 0.269885690 0.318015010
0.683006570 0.363256570 0.545002380
0.120297640 0.515548020 0.723296940
0.330647720 0.552144210 0.845809370
0.408148810 0.712082500 0.349679590
0.633882610 0.681227850 0.266299220
0.596434640 0.702445940 0.506111260
0.287588800 0.698681780 0.587108340
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)
0.46551592 0.24261661 0.48698734
0.52670116 0.48374699 0.38385942
0.31996693 0.35935496 0.68295410
0.32248818 0.60827785 0.59186748
0.32843516 0.23528618 0.57614773
0.58673304 0.33953671 0.43351212
0.26923732 0.51200335 0.71617667
0.54041480 0.64779518 0.37816053
0.33132066 0.10888958 0.65420966
0.21009902 0.23973803 0.48586073
0.64916716 0.26988569 0.31801501
0.68300657 0.36325657 0.54500238
0.12029764 0.51554802 0.72329694
0.33064772 0.55214421 0.84580937
0.40814881 0.71208250 0.34967959
0.63388261 0.68122785 0.26629922
0.59643464 0.70244594 0.50611126
0.28758880 0.69868178 0.58710834
position of ions in cartesian coordinates (Angst):
4.65515920 2.42616610 4.86987340
5.26701160 4.83746990 3.83859420
3.19966930 3.59354960 6.82954100
3.22488180 6.08277850 5.91867480
3.28435160 2.35286180 5.76147730
5.86733040 3.39536710 4.33512120
2.69237320 5.12003350 7.16176670
5.40414800 6.47795180 3.78160530
3.31320660 1.08889580 6.54209660
2.10099020 2.39738030 4.85860730
6.49167160 2.69885690 3.18015010
6.83006570 3.63256570 5.45002380
1.20297640 5.15548020 7.23296940
3.30647720 5.52144210 8.45809370
4.08148810 7.12082500 3.49679590
6.33882610 6.81227850 2.66299220
5.96434640 7.02445940 5.06111260
2.87588800 6.98681780 5.87108340
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3663508E+03 (-0.1431819E+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 = 947.56368596
-Hartree energ DENC = -2741.85300740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91318879
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00470150
eigenvalues EBANDS = -272.00260073
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.35078610 eV
energy without entropy = 366.34608461 energy(sigma->0) = 366.34921894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3636832E+03 (-0.3524874E+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 = 947.56368596
-Hartree energ DENC = -2741.85300740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91318879
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145065
eigenvalues EBANDS = -635.68259625
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.66753973 eV
energy without entropy = 2.66608908 energy(sigma->0) = 2.66705618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.9852584E+02 (-0.9821867E+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 = 947.56368596
-Hartree energ DENC = -2741.85300740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91318879
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02643676
eigenvalues EBANDS = -734.23342291
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.85830081 eV
energy without entropy = -95.88473757 energy(sigma->0) = -95.86711307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4321982E+01 (-0.4312599E+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 = 947.56368596
-Hartree energ DENC = -2741.85300740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91318879
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03160115
eigenvalues EBANDS = -738.56056930
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18028282 eV
energy without entropy = -100.21188397 energy(sigma->0) = -100.19081653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8648480E-01 (-0.8644861E-01)
number of electron 50.0000011 magnetization
augmentation part 2.6722624 magnetization
Broyden mixing:
rms(total) = 0.22214E+01 rms(broyden)= 0.22203E+01
rms(prec ) = 0.27321E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 947.56368596
-Hartree energ DENC = -2741.85300740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91318879
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03121622
eigenvalues EBANDS = -738.64666917
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26676761 eV
energy without entropy = -100.29798383 energy(sigma->0) = -100.27717302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8581170E+01 (-0.3073692E+01)
number of electron 50.0000010 magnetization
augmentation part 2.1114825 magnetization
Broyden mixing:
rms(total) = 0.11612E+01 rms(broyden)= 0.11608E+01
rms(prec ) = 0.12978E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1739
1.1739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 947.56368596
-Hartree energ DENC = -2845.00287752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.61794518
PAW double counting = 3104.06920501 -3042.47956821
entropy T*S EENTRO = 0.02635846
eigenvalues EBANDS = -632.11549797
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68559790 eV
energy without entropy = -91.71195636 energy(sigma->0) = -91.69438406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8405945E+00 (-0.1817268E+00)
number of electron 50.0000010 magnetization
augmentation part 2.0253819 magnetization
Broyden mixing:
rms(total) = 0.48197E+00 rms(broyden)= 0.48190E+00
rms(prec ) = 0.59163E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2683
1.1388 1.3978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 947.56368596
-Hartree energ DENC = -2871.86603676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72122615
PAW double counting = 4720.71401858 -4659.23918945
entropy T*S EENTRO = 0.02652754
eigenvalues EBANDS = -606.40038665
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84500343 eV
energy without entropy = -90.87153097 energy(sigma->0) = -90.85384595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4009614E+00 (-0.5630918E-01)
number of electron 50.0000010 magnetization
augmentation part 2.0481534 magnetization
Broyden mixing:
rms(total) = 0.16748E+00 rms(broyden)= 0.16746E+00
rms(prec ) = 0.23402E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4586
2.1820 1.0968 1.0968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 947.56368596
-Hartree energ DENC = -2887.43804160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.97423145
PAW double counting = 5436.10465339 -5374.63590224
entropy T*S EENTRO = 0.02613584
eigenvalues EBANDS = -591.67395599
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44404201 eV
energy without entropy = -90.47017785 energy(sigma->0) = -90.45275396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9534727E-01 (-0.1290603E-01)
number of electron 50.0000010 magnetization
augmentation part 2.0519553 magnetization
Broyden mixing:
rms(total) = 0.45905E-01 rms(broyden)= 0.45877E-01
rms(prec ) = 0.94127E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4050
2.2964 1.1569 1.1569 1.0097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 947.56368596
-Hartree energ DENC = -2903.28156910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.96939189
PAW double counting = 5735.98623438 -5674.57124817
entropy T*S EENTRO = 0.02507465
eigenvalues EBANDS = -576.67541556
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34869475 eV
energy without entropy = -90.37376940 energy(sigma->0) = -90.35705296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8457443E-02 (-0.3759777E-02)
number of electron 50.0000010 magnetization
augmentation part 2.0439097 magnetization
Broyden mixing:
rms(total) = 0.33625E-01 rms(broyden)= 0.33609E-01
rms(prec ) = 0.65842E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3984
2.1932 1.7521 1.0812 1.0812 0.8845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 947.56368596
-Hartree energ DENC = -2909.95690413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25786214
PAW double counting = 5766.81878637 -5705.41665266
entropy T*S EENTRO = 0.02551403
eigenvalues EBANDS = -570.26768021
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34023730 eV
energy without entropy = -90.36575134 energy(sigma->0) = -90.34874198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 789
total energy-change (2. order) :-0.2530328E-02 (-0.7787902E-03)
number of electron 50.0000010 magnetization
augmentation part 2.0451910 magnetization
Broyden mixing:
rms(total) = 0.15819E-01 rms(broyden)= 0.15803E-01
rms(prec ) = 0.41760E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4783
2.5569 2.3753 1.0775 1.0775 0.8911 0.8911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 947.56368596
-Hartree energ DENC = -2913.01591736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30175095
PAW double counting = 5733.15814959 -5671.72887893
entropy T*S EENTRO = 0.02628067
eigenvalues EBANDS = -567.28298970
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34276763 eV
energy without entropy = -90.36904830 energy(sigma->0) = -90.35152785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1966947E-02 (-0.3440735E-03)
number of electron 50.0000010 magnetization
augmentation part 2.0449966 magnetization
Broyden mixing:
rms(total) = 0.11560E-01 rms(broyden)= 0.11558E-01
rms(prec ) = 0.25897E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5369
2.7889 2.6599 1.1807 1.1807 1.0279 0.9602 0.9602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 947.56368596
-Hartree energ DENC = -2916.56040591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40185847
PAW double counting = 5725.74637537 -5664.30442630
entropy T*S EENTRO = 0.02611331
eigenvalues EBANDS = -563.85308667
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34473458 eV
energy without entropy = -90.37084789 energy(sigma->0) = -90.35343902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.4737804E-02 (-0.3226414E-03)
number of electron 50.0000010 magnetization
augmentation part 2.0457138 magnetization
Broyden mixing:
rms(total) = 0.85288E-02 rms(broyden)= 0.85214E-02
rms(prec ) = 0.15583E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6756
3.5399 2.5857 2.2772 1.1242 1.1242 0.9250 0.9144 0.9144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 947.56368596
-Hartree energ DENC = -2918.38797471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41030903
PAW double counting = 5709.28735920 -5647.83338722
entropy T*S EENTRO = 0.02595410
eigenvalues EBANDS = -562.05056993
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34947238 eV
energy without entropy = -90.37542648 energy(sigma->0) = -90.35812375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.4395140E-02 (-0.1016139E-03)
number of electron 50.0000010 magnetization
augmentation part 2.0440677 magnetization
Broyden mixing:
rms(total) = 0.44714E-02 rms(broyden)= 0.44696E-02
rms(prec ) = 0.79195E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7276
4.5106 2.5854 2.2621 1.1135 1.1135 1.1333 0.9433 0.9431 0.9431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 947.56368596
-Hartree energ DENC = -2919.73680730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44222212
PAW double counting = 5715.02424038 -5653.57264421
entropy T*S EENTRO = 0.02599933
eigenvalues EBANDS = -560.73571499
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35386752 eV
energy without entropy = -90.37986686 energy(sigma->0) = -90.36253397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1832989E-02 (-0.3296375E-04)
number of electron 50.0000010 magnetization
augmentation part 2.0444476 magnetization
Broyden mixing:
rms(total) = 0.22564E-02 rms(broyden)= 0.22541E-02
rms(prec ) = 0.48261E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7900
5.3644 2.6704 2.3434 1.2199 1.2199 0.9398 1.1220 1.1220 0.9492 0.9492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 947.56368596
-Hartree energ DENC = -2919.88636418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43377862
PAW double counting = 5709.95874486 -5648.50539812
entropy T*S EENTRO = 0.02603139
eigenvalues EBANDS = -560.58133024
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35570051 eV
energy without entropy = -90.38173191 energy(sigma->0) = -90.36437764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1705688E-02 (-0.1405998E-04)
number of electron 50.0000010 magnetization
augmentation part 2.0447012 magnetization
Broyden mixing:
rms(total) = 0.13542E-02 rms(broyden)= 0.13538E-02
rms(prec ) = 0.27895E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8709
5.9321 2.7968 2.5327 1.8705 0.9510 0.9510 1.1817 1.1817 1.1302 1.1302
0.9221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 947.56368596
-Hartree energ DENC = -2919.92287992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42691900
PAW double counting = 5710.09528850 -5648.64193923
entropy T*S EENTRO = 0.02602688
eigenvalues EBANDS = -560.53965858
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35740620 eV
energy without entropy = -90.38343308 energy(sigma->0) = -90.36608183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1067160E-02 (-0.1065034E-04)
number of electron 50.0000010 magnetization
augmentation part 2.0446181 magnetization
Broyden mixing:
rms(total) = 0.65873E-03 rms(broyden)= 0.65859E-03
rms(prec ) = 0.12047E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9874
6.9410 3.5216 2.4280 2.4280 0.9518 0.9518 1.1593 1.1593 1.2006 1.2006
0.9188 0.9886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 947.56368596
-Hartree energ DENC = -2919.98055023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42522628
PAW double counting = 5711.49830883 -5650.04542038
entropy T*S EENTRO = 0.02604288
eigenvalues EBANDS = -560.48091789
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35847336 eV
energy without entropy = -90.38451624 energy(sigma->0) = -90.36715432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.2811953E-03 (-0.2775802E-05)
number of electron 50.0000010 magnetization
augmentation part 2.0446438 magnetization
Broyden mixing:
rms(total) = 0.54162E-03 rms(broyden)= 0.54137E-03
rms(prec ) = 0.80771E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9958
7.1521 3.7472 2.5109 2.1927 1.4570 1.4570 1.3842 0.9488 0.9488 1.1242
1.1242 0.9489 0.9489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 947.56368596
-Hartree energ DENC = -2919.93922095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42213139
PAW double counting = 5711.19792689 -5649.74461278
entropy T*S EENTRO = 0.02603276
eigenvalues EBANDS = -560.51984901
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35875455 eV
energy without entropy = -90.38478731 energy(sigma->0) = -90.36743214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 444
total energy-change (2. order) :-0.1255514E-03 (-0.1420490E-05)
number of electron 50.0000010 magnetization
augmentation part 2.0446729 magnetization
Broyden mixing:
rms(total) = 0.43833E-03 rms(broyden)= 0.43814E-03
rms(prec ) = 0.60799E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0171
7.5482 4.1974 2.4900 2.4900 1.6205 1.6205 0.9528 0.9528 1.1176 1.1176
0.9345 0.9671 1.1152 1.1152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 947.56368596
-Hartree energ DENC = -2919.92730893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42262321
PAW double counting = 5711.67462125 -5650.22112519
entropy T*S EENTRO = 0.02602681
eigenvalues EBANDS = -560.53255442
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35888011 eV
energy without entropy = -90.38490691 energy(sigma->0) = -90.36755571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.4369851E-04 (-0.7859619E-06)
number of electron 50.0000010 magnetization
augmentation part 2.0446764 magnetization
Broyden mixing:
rms(total) = 0.41536E-03 rms(broyden)= 0.41523E-03
rms(prec ) = 0.53993E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0101
7.7107 4.5058 2.7128 2.4580 2.1359 1.1644 1.1644 1.1261 1.1261 0.9936
0.9236 0.9484 0.9484 1.1169 1.1169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 947.56368596
-Hartree energ DENC = -2919.93147974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42291386
PAW double counting = 5711.51779888 -5650.06434918
entropy T*S EENTRO = 0.02603360
eigenvalues EBANDS = -560.52867837
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35892380 eV
energy without entropy = -90.38495740 energy(sigma->0) = -90.36760167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1636151E-04 (-0.3987179E-06)
number of electron 50.0000010 magnetization
augmentation part 2.0446224 magnetization
Broyden mixing:
rms(total) = 0.20189E-03 rms(broyden)= 0.20170E-03
rms(prec ) = 0.26686E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9891
7.7468 4.6978 2.7770 2.3371 2.3371 1.1692 1.1692 0.9512 0.9512 1.2403
1.2403 1.1632 1.1632 1.0260 0.9283 0.9283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 947.56368596
-Hartree energ DENC = -2919.93663042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42331203
PAW double counting = 5711.62321794 -5650.16992006
entropy T*S EENTRO = 0.02603410
eigenvalues EBANDS = -560.52379092
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35894017 eV
energy without entropy = -90.38497427 energy(sigma->0) = -90.36761820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.8202496E-05 (-0.2232979E-06)
number of electron 50.0000010 magnetization
augmentation part 2.0446224 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 947.56368596
-Hartree energ DENC = -2919.93592059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42323328
PAW double counting = 5711.54032280 -5650.08707547
entropy T*S EENTRO = 0.02603227
eigenvalues EBANDS = -560.52437781
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35894837 eV
energy without entropy = -90.38498063 energy(sigma->0) = -90.36762579
--------------------------------------------------------------------------------------------------------
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 -79.6743 2 -79.5278 3 -79.6706 4 -79.6815 5 -93.1077
6 -93.0528 7 -93.0182 8 -92.5853 9 -39.6892 10 -39.6581
11 -39.6166 12 -39.6036 13 -39.5283 14 -39.5209 15 -39.5224
16 -39.3973 17 -39.4869 18 -44.0670
E-fermi : -5.7153 XC(G=0): -2.6472 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2689 2.00000
2 -23.9849 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
13.677 -16.758 -0.042 -0.018 0.009 0.053 0.022 -0.011
-16.758 20.563 0.054 0.022 -0.011 -0.068 -0.028 0.014
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-0.018 0.022 0.020 -10.253 0.064 -0.027 12.665 -0.086
0.009 -0.011 -0.043 0.064 -10.333 0.058 -0.086 12.772
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total augmentation occupancy for first ion, spin component: 1
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0.148 0.138 2.284 -0.040 0.087 0.289 -0.027 0.059
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-0.012 -0.005 0.059 -0.088 0.400 0.017 -0.025 0.074
------------------------ 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 -92.09991 1100.05386 -60.39236 -40.40079 -107.26402 -661.29953
Hartree 691.66275 1481.61653 746.65148 -23.46946 -63.35734 -474.40402
E(xc) -204.37016 -203.30717 -204.43601 -0.08952 -0.12530 -0.40046
Local -1190.80672 -3120.16262 -1282.08467 56.51714 165.42254 1122.07199
n-local 15.99748 16.50584 16.27775 -0.38113 -0.03134 0.26868
augment 8.01863 5.67932 8.14863 0.52218 0.25113 0.49451
Kinetic 761.07136 708.81791 765.37204 7.51649 4.92718 12.81402
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9935094 -3.2632810 -2.9300793 0.2149181 -0.1771572 -0.4548048
in kB -4.7961328 -5.2283548 -4.6945066 0.3443369 -0.2838372 -0.7286780
external PRESSURE = -4.9063314 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
-----------------------------------------------------------------------------------------------
-.457E+02 0.184E+03 0.585E+02 0.492E+02 -.201E+03 -.657E+02 -.348E+01 0.174E+02 0.720E+01 0.384E-03 -.733E-03 -.105E-03
-.315E+02 -.393E+02 0.133E+03 0.170E+02 0.355E+02 -.142E+03 0.145E+02 0.370E+01 0.871E+01 0.444E-05 0.381E-05 -.214E-03
0.427E+02 0.725E+02 -.164E+03 -.342E+02 -.783E+02 0.179E+03 -.847E+01 0.590E+01 -.147E+02 0.162E-04 -.342E-03 0.101E-03
0.295E+02 -.134E+03 0.244E+02 -.546E+01 0.115E+03 -.461E+02 -.241E+02 0.189E+02 0.217E+02 0.426E-03 0.279E-03 -.244E-03
0.108E+03 0.143E+03 -.307E+01 -.111E+03 -.145E+03 0.278E+01 0.254E+01 0.217E+01 0.348E+00 -.195E-03 -.186E-03 0.193E-03
-.166E+03 0.618E+02 0.366E+02 0.169E+03 -.621E+02 -.366E+02 -.364E+01 0.548E+00 -.149E-01 0.290E-03 0.199E-03 -.238E-03
0.984E+02 -.603E+02 -.145E+03 -.101E+03 0.621E+02 0.147E+03 0.213E+01 -.194E+01 -.236E+01 0.102E-03 -.433E-04 -.144E-03
-.465E+02 -.146E+03 0.536E+02 0.478E+02 0.149E+03 -.542E+02 -.130E+01 -.355E+01 0.640E+00 0.296E-04 -.749E-04 0.118E-04
0.812E+01 0.441E+02 -.246E+02 -.803E+01 -.468E+02 0.263E+02 -.670E-01 0.270E+01 -.169E+01 -.154E-04 -.865E-04 -.211E-04
0.452E+02 0.154E+02 0.270E+02 -.477E+02 -.153E+02 -.289E+02 0.251E+01 -.974E-01 0.191E+01 -.542E-04 -.562E-04 -.121E-05
-.313E+02 0.253E+02 0.373E+02 0.327E+02 -.268E+02 -.397E+02 -.133E+01 0.150E+01 0.249E+01 0.652E-04 -.998E-04 -.173E-05
-.453E+02 0.151E+01 -.280E+02 0.474E+02 -.105E+01 0.304E+02 -.201E+01 -.502E+00 -.235E+01 0.667E-04 -.514E-04 -.114E-04
0.496E+02 -.695E+01 -.155E+02 -.527E+02 0.702E+01 0.156E+02 0.313E+01 -.574E-01 -.147E+00 -.659E-04 -.225E-04 0.101E-04
-.771E+01 -.171E+02 -.472E+02 0.902E+01 0.179E+02 0.499E+02 -.132E+01 -.845E+00 -.276E+01 0.238E-04 0.324E-04 0.485E-04
0.248E+02 -.305E+02 0.233E+02 -.274E+02 0.317E+02 -.239E+02 0.271E+01 -.131E+01 0.586E+00 0.661E-04 0.862E-04 0.306E-04
-.275E+02 -.207E+02 0.325E+02 0.295E+02 0.214E+02 -.348E+02 -.191E+01 -.680E+00 0.230E+01 0.619E-05 0.913E-04 0.486E-05
-.272E+02 -.292E+02 -.233E+02 0.283E+02 0.303E+02 0.258E+02 -.112E+01 -.111E+01 -.261E+01 -.362E-04 0.764E-04 -.476E-04
0.405E+02 -.989E+02 0.413E+01 -.433E+02 0.107E+03 -.479E+01 0.284E+01 -.776E+01 0.627E+00 0.990E-04 -.642E-04 -.143E-05
-----------------------------------------------------------------------------------------------
0.183E+02 -.349E+02 -.199E+02 0.711E-14 -.114E-12 0.417E-13 -.183E+02 0.349E+02 0.199E+02 0.121E-02 -.990E-03 -.631E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65516 2.42617 4.86987 0.015508 -0.028299 -0.028097
5.26701 4.83747 3.83859 0.014925 -0.131857 -0.031828
3.19967 3.59355 6.82954 0.006117 0.164005 0.073034
3.22488 6.08278 5.91867 -0.030092 0.004252 0.095508
3.28435 2.35286 5.76148 -0.081228 0.009573 0.053999
5.86733 3.39537 4.33512 -0.054620 0.163990 -0.034314
2.69237 5.12003 7.16177 -0.018685 -0.117324 0.020661
5.40415 6.47795 3.78161 0.006908 0.165867 0.012581
3.31321 1.08890 6.54210 0.023482 -0.030360 0.003166
2.10099 2.39738 4.85861 0.000875 -0.006277 -0.052816
6.49167 2.69886 3.18015 0.026488 0.003661 0.019170
6.83007 3.63257 5.45002 0.024561 -0.034936 -0.016331
1.20298 5.15548 7.23297 -0.006498 0.010545 0.020053
3.30648 5.52144 8.45809 -0.015457 -0.028239 -0.021023
4.08149 7.12083 3.49680 0.120611 -0.127464 -0.000315
6.33883 6.81228 2.66299 0.005651 0.034508 0.019012
5.96435 7.02446 5.06111 -0.029798 -0.058774 -0.101586
2.87589 6.98682 5.87108 -0.008747 0.007131 -0.030875
-----------------------------------------------------------------------------------
total drift: 0.015252 0.010382 -0.031291
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3589483683 eV
energy without entropy= -90.3849806350 energy(sigma->0) = -90.36762579
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.977 0.005 4.218
2 1.233 2.976 0.005 4.214
3 1.234 2.979 0.005 4.217
4 1.245 2.948 0.010 4.203
5 0.671 0.960 0.311 1.943
6 0.670 0.957 0.309 1.936
7 0.673 0.959 0.298 1.930
8 0.685 0.970 0.203 1.858
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.150
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.15 26.05
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.074
User time (sec): 157.294
System time (sec): 0.780
Elapsed time (sec): 158.247
Maximum memory used (kb): 893440.
Average memory used (kb): N/A
Minor page faults: 166554
Major page faults: 0
Voluntary context switches: 2205