./iterations/neb0_image06_iter134_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 02:43:59
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.470 0.228 0.488- 5 1.65 6 1.65
2 0.565 0.476 0.424- 6 1.62 8 1.63
3 0.319 0.353 0.674- 5 1.64 7 1.65
4 0.345 0.572 0.520- 7 1.66 8 1.70
5 0.329 0.224 0.573- 9 1.48 10 1.50 3 1.64 1 1.65
6 0.601 0.320 0.449- 11 1.49 12 1.50 2 1.62 1 1.65
7 0.290 0.515 0.665- 14 1.49 13 1.49 3 1.65 4 1.66
8 0.491 0.619 0.447- 17 1.49 16 1.50 2 1.63 4 1.70
9 0.330 0.103 0.659- 5 1.48
10 0.215 0.223 0.476- 5 1.50
11 0.657 0.265 0.322- 6 1.49
12 0.701 0.319 0.561- 6 1.50
13 0.143 0.537 0.681- 7 1.49
14 0.364 0.582 0.776- 7 1.49
15 0.386 0.805 0.476-
16 0.482 0.676 0.308- 8 1.50
17 0.590 0.698 0.527- 8 1.49
18 0.329 0.759 0.506-
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.470413200 0.227725650 0.488063700
0.565322010 0.475676700 0.423632910
0.318945460 0.353043440 0.673729940
0.344957060 0.572124440 0.519865070
0.329328010 0.223934480 0.572825350
0.601378270 0.320191370 0.449090660
0.289879010 0.515333050 0.665400940
0.491314800 0.619001990 0.446904060
0.330410440 0.103169280 0.658559090
0.215069920 0.223067290 0.476307920
0.656820270 0.264839900 0.322344970
0.701208580 0.318549690 0.560839400
0.143192680 0.536619180 0.681060080
0.364495270 0.581725560 0.775644790
0.386007330 0.804534590 0.475508240
0.482187770 0.676241560 0.308400840
0.589785020 0.697598980 0.527170480
0.329370970 0.759140750 0.505709530
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)
0.47041320 0.22772565 0.48806370
0.56532201 0.47567670 0.42363291
0.31894546 0.35304344 0.67372994
0.34495706 0.57212444 0.51986507
0.32932801 0.22393448 0.57282535
0.60137827 0.32019137 0.44909066
0.28987901 0.51533305 0.66540094
0.49131480 0.61900199 0.44690406
0.33041044 0.10316928 0.65855909
0.21506992 0.22306729 0.47630792
0.65682027 0.26483990 0.32234497
0.70120858 0.31854969 0.56083940
0.14319268 0.53661918 0.68106008
0.36449527 0.58172556 0.77564479
0.38600733 0.80453459 0.47550824
0.48218777 0.67624156 0.30840084
0.58978502 0.69759898 0.52717048
0.32937097 0.75914075 0.50570953
position of ions in cartesian coordinates (Angst):
4.70413200 2.27725650 4.88063700
5.65322010 4.75676700 4.23632910
3.18945460 3.53043440 6.73729940
3.44957060 5.72124440 5.19865070
3.29328010 2.23934480 5.72825350
6.01378270 3.20191370 4.49090660
2.89879010 5.15333050 6.65400940
4.91314800 6.19001990 4.46904060
3.30410440 1.03169280 6.58559090
2.15069920 2.23067290 4.76307920
6.56820270 2.64839900 3.22344970
7.01208580 3.18549690 5.60839400
1.43192680 5.36619180 6.81060080
3.64495270 5.81725560 7.75644790
3.86007330 8.04534590 4.75508240
4.82187770 6.76241560 3.08400840
5.89785020 6.97598980 5.27170480
3.29370970 7.59140750 5.05709530
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1350
Maximum index for augmentation-charges 4062 (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) : 0.3748460E+03 (-0.1430812E+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 = 1147.43049461
-Hartree energ DENC = -2938.43673644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.53787500
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00630378
eigenvalues EBANDS = -267.40419644
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.84595093 eV
energy without entropy = 374.85225471 energy(sigma->0) = 374.84805219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) :-0.3710051E+03 (-0.3590766E+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 = 1147.43049461
-Hartree energ DENC = -2938.43673644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.53787500
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00182713
eigenvalues EBANDS = -638.41746058
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.84081771 eV
energy without entropy = 3.83899058 energy(sigma->0) = 3.84020867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9944749E+02 (-0.9913016E+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 = 1147.43049461
-Hartree energ DENC = -2938.43673644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.53787500
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01507912
eigenvalues EBANDS = -737.87820451
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.60667423 eV
energy without entropy = -95.62175335 energy(sigma->0) = -95.61170060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4691628E+01 (-0.4676879E+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 = 1147.43049461
-Hartree energ DENC = -2938.43673644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.53787500
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01888636
eigenvalues EBANDS = -742.57363989
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29830237 eV
energy without entropy = -100.31718873 energy(sigma->0) = -100.30459782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9672862E-01 (-0.9667992E-01)
number of electron 49.9999967 magnetization
augmentation part 2.6953202 magnetization
Broyden mixing:
rms(total) = 0.22537E+01 rms(broyden)= 0.22528E+01
rms(prec ) = 0.27542E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.43049461
-Hartree energ DENC = -2938.43673644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.53787500
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01857336
eigenvalues EBANDS = -742.67005550
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.39503098 eV
energy without entropy = -100.41360435 energy(sigma->0) = -100.40122210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8531878E+01 (-0.3076084E+01)
number of electron 49.9999973 magnetization
augmentation part 2.1288821 magnetization
Broyden mixing:
rms(total) = 0.11775E+01 rms(broyden)= 0.11772E+01
rms(prec ) = 0.13074E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1871
1.1871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.43049461
-Hartree energ DENC = -3040.41032210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.23579958
PAW double counting = 3141.22635249 -3079.60176167
entropy T*S EENTRO = 0.01898761
eigenvalues EBANDS = -637.39785516
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.86315345 eV
energy without entropy = -91.88214106 energy(sigma->0) = -91.86948265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8085963E+00 (-0.1707196E+00)
number of electron 49.9999973 magnetization
augmentation part 2.0394990 magnetization
Broyden mixing:
rms(total) = 0.48054E+00 rms(broyden)= 0.48047E+00
rms(prec ) = 0.58544E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2685
1.1259 1.4112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.43049461
-Hartree energ DENC = -3067.17716328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.33389064
PAW double counting = 4829.50290668 -4767.99794761
entropy T*S EENTRO = 0.01515834
eigenvalues EBANDS = -611.79704774
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05455716 eV
energy without entropy = -91.06971551 energy(sigma->0) = -91.05960995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3766198E+00 (-0.5265083E-01)
number of electron 49.9999973 magnetization
augmentation part 2.0612498 magnetization
Broyden mixing:
rms(total) = 0.16754E+00 rms(broyden)= 0.16753E+00
rms(prec ) = 0.22920E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4706
2.1932 1.1094 1.1094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.43049461
-Hartree energ DENC = -3082.72692771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.56548202
PAW double counting = 5564.84923026 -5503.34413907
entropy T*S EENTRO = 0.01296178
eigenvalues EBANDS = -597.10019042
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.67793735 eV
energy without entropy = -90.69089913 energy(sigma->0) = -90.68225794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9133670E-01 (-0.1329950E-01)
number of electron 49.9999973 magnetization
augmentation part 2.0625014 magnetization
Broyden mixing:
rms(total) = 0.41873E-01 rms(broyden)= 0.41852E-01
rms(prec ) = 0.86796E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5448
2.4021 1.0918 1.0918 1.5936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.43049461
-Hartree energ DENC = -3099.29361589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58552938
PAW double counting = 5868.99106740 -5807.54158307
entropy T*S EENTRO = 0.01238566
eigenvalues EBANDS = -581.40602994
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58660065 eV
energy without entropy = -90.59898631 energy(sigma->0) = -90.59072920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.9916842E-02 (-0.3949733E-02)
number of electron 49.9999973 magnetization
augmentation part 2.0536257 magnetization
Broyden mixing:
rms(total) = 0.28849E-01 rms(broyden)= 0.28838E-01
rms(prec ) = 0.53748E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6578
2.5172 2.5172 0.9546 1.1500 1.1500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.43049461
-Hartree energ DENC = -3108.64977882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94846590
PAW double counting = 5883.15623094 -5821.71707786
entropy T*S EENTRO = 0.01225776
eigenvalues EBANDS = -572.39242753
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57668381 eV
energy without entropy = -90.58894157 energy(sigma->0) = -90.58076973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4182792E-02 (-0.9761960E-03)
number of electron 49.9999973 magnetization
augmentation part 2.0593054 magnetization
Broyden mixing:
rms(total) = 0.14729E-01 rms(broyden)= 0.14722E-01
rms(prec ) = 0.30074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5979
2.6871 2.1575 1.4547 0.9670 1.1604 1.1604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.43049461
-Hartree energ DENC = -3110.96085258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89730690
PAW double counting = 5799.75501400 -5738.27161484
entropy T*S EENTRO = 0.01216809
eigenvalues EBANDS = -570.07853398
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58086660 eV
energy without entropy = -90.59303469 energy(sigma->0) = -90.58492263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.2413210E-02 (-0.1935862E-03)
number of electron 49.9999973 magnetization
augmentation part 2.0586850 magnetization
Broyden mixing:
rms(total) = 0.94719E-02 rms(broyden)= 0.94714E-02
rms(prec ) = 0.19892E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7781
3.5998 2.5306 2.0314 1.1448 1.1448 0.9597 1.0356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.43049461
-Hartree energ DENC = -3113.39393926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98356838
PAW double counting = 5819.89190951 -5758.40856134
entropy T*S EENTRO = 0.01210973
eigenvalues EBANDS = -567.73401263
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58327981 eV
energy without entropy = -90.59538954 energy(sigma->0) = -90.58731639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.4438409E-02 (-0.1773037E-03)
number of electron 49.9999973 magnetization
augmentation part 2.0575576 magnetization
Broyden mixing:
rms(total) = 0.55961E-02 rms(broyden)= 0.55936E-02
rms(prec ) = 0.10259E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7075
3.6315 2.4552 2.1757 0.9359 1.1126 1.1126 1.1180 1.1180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.43049461
-Hartree energ DENC = -3115.36922098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00262113
PAW double counting = 5816.95347091 -5755.46517086
entropy T*S EENTRO = 0.01207407
eigenvalues EBANDS = -565.78713829
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58771822 eV
energy without entropy = -90.59979229 energy(sigma->0) = -90.59174291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.2566699E-02 (-0.5147490E-04)
number of electron 49.9999973 magnetization
augmentation part 2.0578811 magnetization
Broyden mixing:
rms(total) = 0.32338E-02 rms(broyden)= 0.32323E-02
rms(prec ) = 0.65896E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8607
5.1039 2.6135 2.3650 1.2716 0.9176 1.1307 1.1307 1.1065 1.1065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.43049461
-Hartree energ DENC = -3115.74232368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00417330
PAW double counting = 5819.55872264 -5758.07104736
entropy T*S EENTRO = 0.01209422
eigenvalues EBANDS = -565.41754985
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59028492 eV
energy without entropy = -90.60237914 energy(sigma->0) = -90.59431633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.2464298E-02 (-0.3958319E-04)
number of electron 49.9999973 magnetization
augmentation part 2.0570098 magnetization
Broyden mixing:
rms(total) = 0.31123E-02 rms(broyden)= 0.31110E-02
rms(prec ) = 0.47262E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8494
5.5876 2.7162 2.3945 1.6601 0.9636 0.9636 1.0894 1.0894 1.0150 1.0150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.43049461
-Hartree energ DENC = -3116.20936432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.01160699
PAW double counting = 5825.09083508 -5763.60605913
entropy T*S EENTRO = 0.01210591
eigenvalues EBANDS = -564.95751955
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59274922 eV
energy without entropy = -90.60485513 energy(sigma->0) = -90.59678452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 797
total energy-change (2. order) :-0.1020330E-02 (-0.1339548E-04)
number of electron 49.9999973 magnetization
augmentation part 2.0570959 magnetization
Broyden mixing:
rms(total) = 0.15631E-02 rms(broyden)= 0.15624E-02
rms(prec ) = 0.26575E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9639
6.6866 3.0439 2.5322 1.9208 1.1645 1.1645 1.0967 0.9272 1.0115 1.0274
1.0274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.43049461
-Hartree energ DENC = -3116.21234984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00645670
PAW double counting = 5823.07746021 -5761.59193870
entropy T*S EENTRO = 0.01209627
eigenvalues EBANDS = -564.95113999
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59376955 eV
energy without entropy = -90.60586582 energy(sigma->0) = -90.59780164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.8974584E-03 (-0.1186220E-04)
number of electron 49.9999973 magnetization
augmentation part 2.0575930 magnetization
Broyden mixing:
rms(total) = 0.12125E-02 rms(broyden)= 0.12118E-02
rms(prec ) = 0.16916E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9365
6.8948 3.2892 2.5083 2.0872 1.3428 1.1302 1.1302 0.9355 0.9681 0.9681
0.9918 0.9918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.43049461
-Hartree energ DENC = -3116.11944716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99941176
PAW double counting = 5821.10653496 -5759.61991698
entropy T*S EENTRO = 0.01209735
eigenvalues EBANDS = -565.03899274
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59466701 eV
energy without entropy = -90.60676435 energy(sigma->0) = -90.59869946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2464872E-03 (-0.1489165E-05)
number of electron 49.9999973 magnetization
augmentation part 2.0575877 magnetization
Broyden mixing:
rms(total) = 0.76118E-03 rms(broyden)= 0.76112E-03
rms(prec ) = 0.10369E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0773
7.5873 4.1184 2.6405 2.4924 1.6900 1.0271 1.0271 1.1830 1.1830 1.0934
1.0934 0.9348 0.9348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.43049461
-Hartree energ DENC = -3116.11095454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99857409
PAW double counting = 5820.44200842 -5758.95523093
entropy T*S EENTRO = 0.01210205
eigenvalues EBANDS = -565.04705838
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59491349 eV
energy without entropy = -90.60701554 energy(sigma->0) = -90.59894751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 543
total energy-change (2. order) :-0.1937109E-03 (-0.4171171E-05)
number of electron 49.9999973 magnetization
augmentation part 2.0573294 magnetization
Broyden mixing:
rms(total) = 0.56716E-03 rms(broyden)= 0.56657E-03
rms(prec ) = 0.74579E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0025
7.6242 4.3165 2.5934 2.5250 1.7860 1.0450 1.0450 1.1433 1.1433 1.0431
1.0431 0.9822 0.9822 0.7627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.43049461
-Hartree energ DENC = -3116.10565349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99911617
PAW double counting = 5821.22696637 -5759.74034391
entropy T*S EENTRO = 0.01210630
eigenvalues EBANDS = -565.05294445
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59510720 eV
energy without entropy = -90.60721350 energy(sigma->0) = -90.59914264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1766811E-04 (-0.2956397E-06)
number of electron 49.9999973 magnetization
augmentation part 2.0573687 magnetization
Broyden mixing:
rms(total) = 0.25908E-03 rms(broyden)= 0.25902E-03
rms(prec ) = 0.35612E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0104
7.7427 4.4748 2.6075 2.6075 1.8669 1.3045 1.3045 1.0387 1.0387 1.1721
1.1721 1.0364 0.9734 0.9081 0.9081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.43049461
-Hartree energ DENC = -3116.09275784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99860595
PAW double counting = 5821.09022253 -5759.60348730
entropy T*S EENTRO = 0.01210285
eigenvalues EBANDS = -565.06545686
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59512487 eV
energy without entropy = -90.60722772 energy(sigma->0) = -90.59915916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.2399988E-04 (-0.1003614E-05)
number of electron 49.9999973 magnetization
augmentation part 2.0574126 magnetization
Broyden mixing:
rms(total) = 0.42858E-03 rms(broyden)= 0.42819E-03
rms(prec ) = 0.55289E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9891
7.7738 4.7437 2.7380 2.6263 1.8284 1.8284 1.1118 1.1118 1.0269 1.0269
1.1295 1.1295 0.9216 0.9216 0.9537 0.9537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.43049461
-Hartree energ DENC = -3116.09568234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99879657
PAW double counting = 5820.99674147 -5759.51007103
entropy T*S EENTRO = 0.01210040
eigenvalues EBANDS = -565.06267974
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59514887 eV
energy without entropy = -90.60724927 energy(sigma->0) = -90.59918234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.8988988E-05 (-0.1878807E-06)
number of electron 49.9999973 magnetization
augmentation part 2.0574126 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.43049461
-Hartree energ DENC = -3116.10285881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99912830
PAW double counting = 5821.18594378 -5759.69940637
entropy T*S EENTRO = 0.01210258
eigenvalues EBANDS = -565.05571314
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59515786 eV
energy without entropy = -90.60726044 energy(sigma->0) = -90.59919205
--------------------------------------------------------------------------------------------------------
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 -79.5758 2 -79.5285 3 -79.6796 4 -79.7034 5 -93.0752
6 -92.9498 7 -93.2367 8 -93.3351 9 -39.6329 10 -39.6278
11 -39.4560 12 -39.4046 13 -39.8380 14 -39.7748 15 -40.8171
16 -39.7402 17 -39.7904 18 -41.1463
E-fermi : -5.5926 XC(G=0): -2.5629 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2809 2.00000
2 -23.7575 2.00000
3 -23.6687 2.00000
4 -23.1376 2.00000
5 -14.2591 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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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
13.662 -16.738 -0.041 -0.022 0.006 0.052 0.028 -0.007
-16.738 20.537 0.053 0.028 -0.007 -0.067 -0.036 0.009
-0.041 0.053 -10.230 0.012 -0.042 12.634 -0.016 0.056
-0.022 0.028 0.012 -10.225 0.057 -0.016 12.627 -0.077
0.006 -0.007 -0.042 0.057 -10.323 0.056 -0.077 12.759
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0.028 -0.036 -0.016 12.627 -0.077 0.022 -15.511 0.103
-0.007 0.009 0.056 -0.077 12.759 -0.076 0.103 -15.689
total augmentation occupancy for first ion, spin component: 1
3.003 0.569 0.144 0.075 -0.020 0.058 0.031 -0.008
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0.144 0.136 2.266 -0.028 0.081 0.283 -0.018 0.058
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-0.008 -0.004 0.058 -0.079 0.412 0.016 -0.022 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 206.28643 1280.67693 -339.53496 -68.83326 -99.18448 -698.19554
Hartree 899.56292 1706.04600 510.49677 -55.92886 -70.05091 -461.16610
E(xc) -204.48577 -203.84900 -204.97118 -0.06755 -0.09560 -0.63000
Local -1682.43235 -3544.36849 -762.73225 125.54169 166.14259 1137.98329
n-local 14.23615 14.75621 15.08772 1.08147 0.19612 0.57984
augment 7.58549 6.90273 7.97607 -0.18457 0.07779 0.64495
Kinetic 746.73826 733.71221 761.90417 -4.43632 3.40888 21.88161
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.9758143 1.4096534 -4.2406128 -2.8273968 0.4943911 1.0980532
in kB -7.9721369 2.2585147 -6.7942137 -4.5299911 0.7921022 1.7592759
external PRESSURE = -4.1692786 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
-----------------------------------------------------------------------------------------------
-.427E+02 0.193E+03 0.705E+02 0.450E+02 -.210E+03 -.795E+02 -.236E+01 0.171E+02 0.905E+01 0.349E-04 -.115E-02 -.487E-03
-.157E+03 -.511E+02 0.123E+03 0.164E+03 0.547E+02 -.133E+03 -.750E+01 -.371E+01 0.984E+01 -.323E-03 0.143E-03 0.213E-03
0.758E+02 0.674E+02 -.204E+03 -.721E+02 -.735E+02 0.225E+03 -.387E+01 0.634E+01 -.210E+02 -.285E-03 0.367E-03 -.978E-03
0.133E+03 -.115E+03 0.573E+02 -.148E+03 0.116E+03 -.722E+02 0.147E+02 -.110E+01 0.150E+02 -.159E-03 0.479E-03 0.805E-04
0.115E+03 0.148E+03 -.659E+01 -.117E+03 -.150E+03 0.682E+01 0.228E+01 0.213E+01 -.338E+00 0.917E-03 -.898E-03 -.125E-02
-.168E+03 0.825E+02 0.408E+02 0.172E+03 -.826E+02 -.412E+02 -.320E+01 -.382E+00 0.491E+00 -.721E-03 -.132E-02 0.244E-03
0.104E+03 -.926E+02 -.138E+03 -.105E+03 0.940E+02 0.141E+03 0.992E+00 -.165E+01 -.290E+01 -.102E-03 0.124E-02 -.360E-03
-.567E+02 -.167E+03 0.608E+02 0.625E+02 0.167E+03 -.631E+02 -.603E+01 -.788E+00 0.226E+01 -.664E-03 0.640E-03 0.259E-03
0.957E+01 0.427E+02 -.284E+02 -.957E+01 -.454E+02 0.303E+02 -.375E-01 0.261E+01 -.188E+01 0.389E-04 -.109E-03 -.897E-04
0.446E+02 0.171E+02 0.283E+02 -.469E+02 -.171E+02 -.302E+02 0.238E+01 0.321E-01 0.202E+01 0.576E-04 -.449E-04 -.324E-04
-.301E+02 0.225E+02 0.418E+02 0.313E+02 -.237E+02 -.444E+02 -.117E+01 0.116E+01 0.271E+01 -.894E-05 -.121E-03 -.273E-04
-.454E+02 0.948E+01 -.288E+02 0.473E+02 -.965E+01 0.310E+02 -.207E+01 -.592E-02 -.230E+01 0.272E-05 -.676E-04 0.262E-04
0.498E+02 -.144E+02 -.171E+02 -.529E+02 0.149E+02 0.172E+02 0.313E+01 -.417E+00 -.385E+00 0.638E-05 0.680E-04 0.233E-04
-.107E+02 -.265E+02 -.478E+02 0.123E+02 0.279E+02 0.502E+02 -.159E+01 -.141E+01 -.237E+01 -.254E-04 0.113E-03 -.165E-04
-.595E+01 -.406E+02 0.120E+02 0.832E+01 0.438E+02 -.134E+02 -.312E+01 -.289E+01 0.172E+01 0.150E-04 0.154E-04 0.280E-04
-.286E+01 -.280E+02 0.475E+02 0.237E+01 0.292E+02 -.500E+02 0.717E-01 -.114E+01 0.291E+01 -.106E-04 0.102E-03 -.256E-05
-.373E+02 -.354E+02 -.182E+02 0.390E+02 0.371E+02 0.201E+02 -.217E+01 -.160E+01 -.161E+01 -.824E-04 0.829E-04 -.186E-05
0.308E+02 -.301E+02 -.453E+01 -.337E+02 0.286E+02 0.590E+01 0.354E+01 0.261E+01 -.183E+01 0.359E-04 -.339E-04 0.388E-04
-----------------------------------------------------------------------------------------------
0.605E+01 -.169E+02 -.113E+02 0.426E-13 -.426E-13 0.533E-14 -.604E+01 0.169E+02 0.113E+02 -.127E-02 -.499E-03 -.233E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70413 2.27726 4.88064 -0.006278 0.147490 0.001386
5.65322 4.75677 4.23633 0.163968 -0.097415 -0.270639
3.18945 3.53043 6.73730 -0.115726 0.263426 0.117738
3.44957 5.72124 5.19865 0.375448 -0.105137 0.036205
3.29328 2.23934 5.72825 0.159440 -0.138572 -0.109412
6.01378 3.20191 4.49091 0.312382 -0.494856 0.063069
2.89879 5.15333 6.65401 0.230454 -0.270680 -0.113115
4.91315 6.19002 4.46904 -0.228335 -0.631205 -0.056128
3.30410 1.03169 6.58559 -0.029257 -0.099170 0.010339
2.15070 2.23067 4.76308 0.081446 0.023870 0.058972
6.56820 2.64840 3.22345 -0.004025 -0.032623 0.090303
7.01209 3.18550 5.60839 -0.099230 -0.171907 -0.071415
1.43193 5.36619 6.81060 0.065344 0.104316 -0.215165
3.64495 5.81726 7.75645 0.023750 -0.006252 0.023276
3.86007 8.04535 4.75508 -0.746235 0.341292 0.304573
4.82188 6.76242 3.08401 -0.425994 0.003396 0.373669
5.89785 6.97599 5.27170 -0.422331 0.101711 0.222358
3.29371 7.59141 5.05710 0.665177 1.062315 -0.466013
-----------------------------------------------------------------------------------
total drift: 0.007361 -0.011458 0.010104
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.5951578612 eV
energy without entropy= -90.6072604371 energy(sigma->0) = -90.59919205
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.969 0.005 4.211
2 1.233 3.000 0.005 4.238
3 1.239 2.968 0.005 4.212
4 1.239 2.952 0.005 4.197
5 0.673 0.957 0.305 1.936
6 0.670 0.960 0.317 1.947
7 0.673 0.952 0.297 1.922
8 0.670 0.928 0.293 1.890
9 0.153 0.001 0.000 0.154
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.151 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.150 0.001 0.000 0.150
17 0.151 0.001 0.000 0.152
18 0.147 0.002 0.000 0.149
--------------------------------------------------
tot 9.15 15.69 1.23 26.08
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 159.708
User time (sec): 158.792
System time (sec): 0.916
Elapsed time (sec): 159.865
Maximum memory used (kb): 892420.
Average memory used (kb): N/A
Minor page faults: 174413
Major page faults: 0
Voluntary context switches: 2502