./iterations/neb0_image03_iter75_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 2024.09.29 23:58:35
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 0.468 0.233 0.482- 5 1.64 6 1.65
2 0.529 0.477 0.388- 6 1.63 8 1.65
3 0.327 0.369 0.669- 7 1.63 5 1.64
4 0.316 0.617 0.585- 18 0.97 7 1.65
5 0.330 0.237 0.571- 10 1.49 9 1.49 3 1.64 1 1.64
6 0.590 0.333 0.434- 11 1.49 12 1.49 2 1.63 1 1.65
7 0.272 0.518 0.709- 13 1.49 14 1.49 3 1.63 4 1.65
8 0.530 0.642 0.388- 15 1.49 16 1.49 17 1.49 2 1.65
9 0.328 0.118 0.659- 5 1.49
10 0.214 0.240 0.479- 5 1.49
11 0.658 0.269 0.318- 6 1.49
12 0.682 0.353 0.549- 6 1.49
13 0.124 0.514 0.721- 7 1.49
14 0.337 0.560 0.836- 7 1.49
15 0.393 0.697 0.368- 8 1.49
16 0.612 0.689 0.273- 8 1.49
17 0.594 0.693 0.513- 8 1.49
18 0.307 0.714 0.590- 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)
0.467933470 0.233048080 0.481580140
0.528606050 0.477303440 0.387535990
0.326774970 0.369130020 0.668877140
0.316372620 0.617019500 0.584802850
0.330283530 0.237393010 0.571197970
0.589830400 0.333063000 0.433668600
0.272185420 0.517911320 0.708901690
0.529911380 0.642329240 0.387875170
0.327994080 0.117698730 0.659306210
0.213690220 0.239698500 0.479111180
0.657554640 0.268758040 0.317755760
0.682374380 0.352981430 0.548711660
0.123773030 0.513914250 0.721315930
0.337108870 0.559993600 0.836444360
0.392872770 0.696700880 0.368124760
0.612389450 0.688608310 0.272598250
0.593646590 0.693103110 0.513125130
0.306784220 0.713863480 0.590125210
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)
0.46793347 0.23304808 0.48158014
0.52860605 0.47730344 0.38753599
0.32677497 0.36913002 0.66887714
0.31637262 0.61701950 0.58480285
0.33028353 0.23739301 0.57119797
0.58983040 0.33306300 0.43366860
0.27218542 0.51791132 0.70890169
0.52991138 0.64232924 0.38787517
0.32799408 0.11769873 0.65930621
0.21369022 0.23969850 0.47911118
0.65755464 0.26875804 0.31775576
0.68237438 0.35298143 0.54871166
0.12377303 0.51391425 0.72131593
0.33710887 0.55999360 0.83644436
0.39287277 0.69670088 0.36812476
0.61238945 0.68860831 0.27259825
0.59364659 0.69310311 0.51312513
0.30678422 0.71386348 0.59012521
position of ions in cartesian coordinates (Angst):
4.67933470 2.33048080 4.81580140
5.28606050 4.77303440 3.87535990
3.26774970 3.69130020 6.68877140
3.16372620 6.17019500 5.84802850
3.30283530 2.37393010 5.71197970
5.89830400 3.33063000 4.33668600
2.72185420 5.17911320 7.08901690
5.29911380 6.42329240 3.87875170
3.27994080 1.17698730 6.59306210
2.13690220 2.39698500 4.79111180
6.57554640 2.68758040 3.17755760
6.82374380 3.52981430 5.48711660
1.23773030 5.13914250 7.21315930
3.37108870 5.59993600 8.36444360
3.92872770 6.96700880 3.68124760
6.12389450 6.88608310 2.72598250
5.93646590 6.93103110 5.13125130
3.06784220 7.13863480 5.90125210
--------------------------------------------------------------------------------------------------------
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 1347
Maximum index for augmentation-charges 4067 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3676779E+03 (-0.1432178E+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 = 979.05650437
-Hartree energ DENC = -2772.52532384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.02746308
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00732041
eigenvalues EBANDS = -271.59826095
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.67788025 eV
energy without entropy = 367.68520066 energy(sigma->0) = 367.68032038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3646977E+03 (-0.3520948E+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 = 979.05650437
-Hartree energ DENC = -2772.52532384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.02746308
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144950
eigenvalues EBANDS = -636.30468520
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.98022591 eV
energy without entropy = 2.97877641 energy(sigma->0) = 2.97974274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9856252E+02 (-0.9824390E+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 = 979.05650437
-Hartree energ DENC = -2772.52532384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.02746308
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02419727
eigenvalues EBANDS = -734.88995223
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.58229336 eV
energy without entropy = -95.60649063 energy(sigma->0) = -95.59035911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4540678E+01 (-0.4531165E+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 = 979.05650437
-Hartree energ DENC = -2772.52532384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.02746308
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03104212
eigenvalues EBANDS = -739.43747474
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.12297102 eV
energy without entropy = -100.15401314 energy(sigma->0) = -100.13331839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8844111E-01 (-0.8840468E-01)
number of electron 50.0000024 magnetization
augmentation part 2.6732674 magnetization
Broyden mixing:
rms(total) = 0.22257E+01 rms(broyden)= 0.22246E+01
rms(prec ) = 0.27359E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.05650437
-Hartree energ DENC = -2772.52532384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.02746308
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03058259
eigenvalues EBANDS = -739.52545632
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21141213 eV
energy without entropy = -100.24199471 energy(sigma->0) = -100.22160632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8593023E+01 (-0.3066810E+01)
number of electron 50.0000021 magnetization
augmentation part 2.1162483 magnetization
Broyden mixing:
rms(total) = 0.11643E+01 rms(broyden)= 0.11640E+01
rms(prec ) = 0.13011E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1786
1.1786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.05650437
-Hartree energ DENC = -2875.67866417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.72052767
PAW double counting = 3110.17757795 -3048.59642891
entropy T*S EENTRO = 0.02662696
eigenvalues EBANDS = -632.95968413
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.61838908 eV
energy without entropy = -91.64501603 energy(sigma->0) = -91.62726473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8497696E+00 (-0.1838419E+00)
number of electron 50.0000020 magnetization
augmentation part 2.0273185 magnetization
Broyden mixing:
rms(total) = 0.48248E+00 rms(broyden)= 0.48242E+00
rms(prec ) = 0.59216E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2708
1.1441 1.3976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.05650437
-Hartree energ DENC = -2902.87714720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.84195240
PAW double counting = 4746.28246381 -4684.82733956
entropy T*S EENTRO = 0.02613098
eigenvalues EBANDS = -606.90633547
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76861948 eV
energy without entropy = -90.79475046 energy(sigma->0) = -90.77732980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4037356E+00 (-0.5697482E-01)
number of electron 50.0000020 magnetization
augmentation part 2.0503912 magnetization
Broyden mixing:
rms(total) = 0.16536E+00 rms(broyden)= 0.16534E+00
rms(prec ) = 0.23113E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4676
2.1954 1.1037 1.1037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.05650437
-Hartree energ DENC = -2918.31080417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.08557191
PAW double counting = 5465.85495026 -5404.40417124
entropy T*S EENTRO = 0.02564730
eigenvalues EBANDS = -592.30773354
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36488390 eV
energy without entropy = -90.39053121 energy(sigma->0) = -90.37343300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9502424E-01 (-0.1392996E-01)
number of electron 50.0000020 magnetization
augmentation part 2.0540609 magnetization
Broyden mixing:
rms(total) = 0.43917E-01 rms(broyden)= 0.43891E-01
rms(prec ) = 0.91218E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4815
2.3392 1.1201 1.1201 1.3465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.05650437
-Hartree energ DENC = -2934.59387754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10641244
PAW double counting = 5767.01665583 -5705.61980267
entropy T*S EENTRO = 0.02511281
eigenvalues EBANDS = -576.89601610
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26985966 eV
energy without entropy = -90.29497247 energy(sigma->0) = -90.27823060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7846283E-02 (-0.4624948E-02)
number of electron 50.0000020 magnetization
augmentation part 2.0436127 magnetization
Broyden mixing:
rms(total) = 0.33335E-01 rms(broyden)= 0.33318E-01
rms(prec ) = 0.59661E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5176
2.2230 2.2230 0.9011 1.1205 1.1205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.05650437
-Hartree energ DENC = -2943.12820878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45779206
PAW double counting = 5798.97988567 -5737.59677810
entropy T*S EENTRO = 0.02495586
eigenvalues EBANDS = -568.69131565
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26201338 eV
energy without entropy = -90.28696923 energy(sigma->0) = -90.27033200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3488541E-02 (-0.6885647E-03)
number of electron 50.0000020 magnetization
augmentation part 2.0467845 magnetization
Broyden mixing:
rms(total) = 0.11397E-01 rms(broyden)= 0.11393E-01
rms(prec ) = 0.33579E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5464
2.6890 2.2536 1.0239 1.0239 1.1439 1.1439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.05650437
-Hartree energ DENC = -2944.97671614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43326613
PAW double counting = 5749.05825502 -5687.64001547
entropy T*S EENTRO = 0.02575456
eigenvalues EBANDS = -566.85770157
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26550192 eV
energy without entropy = -90.29125647 energy(sigma->0) = -90.27408677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.2618585E-02 (-0.4610307E-03)
number of electron 50.0000020 magnetization
augmentation part 2.0485086 magnetization
Broyden mixing:
rms(total) = 0.11767E-01 rms(broyden)= 0.11764E-01
rms(prec ) = 0.23669E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5787
2.8032 2.7068 0.9627 1.1977 1.1977 1.0916 1.0916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.05650437
-Hartree energ DENC = -2947.83622881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51384474
PAW double counting = 5746.94740075 -5685.51841023
entropy T*S EENTRO = 0.02569040
eigenvalues EBANDS = -564.09207293
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26812050 eV
energy without entropy = -90.29381091 energy(sigma->0) = -90.27668397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.4553984E-02 (-0.2054997E-03)
number of electron 50.0000020 magnetization
augmentation part 2.0473971 magnetization
Broyden mixing:
rms(total) = 0.87496E-02 rms(broyden)= 0.87457E-02
rms(prec ) = 0.15042E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6779
3.6723 2.5432 2.1208 0.9052 1.0693 1.0693 1.0218 1.0218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.05650437
-Hartree energ DENC = -2949.29290049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51241577
PAW double counting = 5731.19815897 -5669.76289461
entropy T*S EENTRO = 0.02518464
eigenvalues EBANDS = -562.64429432
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27267449 eV
energy without entropy = -90.29785913 energy(sigma->0) = -90.28106937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2640775E-02 (-0.8045551E-04)
number of electron 50.0000020 magnetization
augmentation part 2.0467967 magnetization
Broyden mixing:
rms(total) = 0.61056E-02 rms(broyden)= 0.61047E-02
rms(prec ) = 0.96862E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7468
4.5577 2.5659 2.3049 1.1774 1.1774 1.0499 0.9210 0.9835 0.9835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.05650437
-Hartree energ DENC = -2950.43163167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54467601
PAW double counting = 5741.78363884 -5680.34804450
entropy T*S EENTRO = 0.02527002
eigenvalues EBANDS = -561.54087953
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27531526 eV
energy without entropy = -90.30058528 energy(sigma->0) = -90.28373860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2689197E-02 (-0.8324105E-04)
number of electron 50.0000020 magnetization
augmentation part 2.0467377 magnetization
Broyden mixing:
rms(total) = 0.30565E-02 rms(broyden)= 0.30519E-02
rms(prec ) = 0.52434E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8130
5.3554 2.6218 2.2906 1.5419 1.1685 1.1685 0.9455 1.0092 1.0143 1.0143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.05650437
-Hartree energ DENC = -2950.83954998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54814508
PAW double counting = 5740.10607498 -5678.67201238
entropy T*S EENTRO = 0.02546947
eigenvalues EBANDS = -561.13778719
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27800446 eV
energy without entropy = -90.30347393 energy(sigma->0) = -90.28649428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1565590E-02 (-0.2188186E-04)
number of electron 50.0000020 magnetization
augmentation part 2.0474867 magnetization
Broyden mixing:
rms(total) = 0.20177E-02 rms(broyden)= 0.20168E-02
rms(prec ) = 0.32068E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9222
6.0094 3.1817 2.6030 1.8537 1.1739 1.1739 1.1973 0.9217 1.0027 1.0133
1.0133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.05650437
-Hartree energ DENC = -2950.76815312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53625285
PAW double counting = 5739.82038941 -5678.38438063
entropy T*S EENTRO = 0.02547600
eigenvalues EBANDS = -561.20081012
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27957005 eV
energy without entropy = -90.30504605 energy(sigma->0) = -90.28806205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.8301149E-03 (-0.9520769E-05)
number of electron 50.0000020 magnetization
augmentation part 2.0474535 magnetization
Broyden mixing:
rms(total) = 0.12702E-02 rms(broyden)= 0.12700E-02
rms(prec ) = 0.17578E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9230
6.5039 3.2467 2.4623 2.1727 1.4514 1.0225 1.0225 1.1710 1.1710 1.0235
0.9142 0.9142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.05650437
-Hartree energ DENC = -2950.86100292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53701488
PAW double counting = 5741.78146023 -5680.34652694
entropy T*S EENTRO = 0.02548315
eigenvalues EBANDS = -561.10848413
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28040016 eV
energy without entropy = -90.30588331 energy(sigma->0) = -90.28889455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2811369E-03 (-0.4293284E-05)
number of electron 50.0000020 magnetization
augmentation part 2.0471441 magnetization
Broyden mixing:
rms(total) = 0.57530E-03 rms(broyden)= 0.57451E-03
rms(prec ) = 0.87413E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9925
7.1647 3.7933 2.4362 2.4362 1.0212 1.0212 1.4105 1.4105 1.1707 1.1707
0.9433 0.9620 0.9620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.05650437
-Hartree energ DENC = -2950.83959827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53562412
PAW double counting = 5741.75210469 -5680.31762561
entropy T*S EENTRO = 0.02545106
eigenvalues EBANDS = -561.12829285
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28068130 eV
energy without entropy = -90.30613236 energy(sigma->0) = -90.28916499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.1279715E-03 (-0.1033366E-05)
number of electron 50.0000020 magnetization
augmentation part 2.0472173 magnetization
Broyden mixing:
rms(total) = 0.37105E-03 rms(broyden)= 0.37089E-03
rms(prec ) = 0.53403E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9824
7.3521 3.9896 2.5210 2.2797 1.5697 1.5697 1.0194 1.0194 1.1550 1.1550
1.2984 0.9297 0.9473 0.9473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.05650437
-Hartree energ DENC = -2950.79773400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53352993
PAW double counting = 5741.37201058 -5679.93713439
entropy T*S EENTRO = 0.02544586
eigenvalues EBANDS = -561.16858282
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28080927 eV
energy without entropy = -90.30625513 energy(sigma->0) = -90.28929123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.5249992E-04 (-0.6239987E-06)
number of electron 50.0000020 magnetization
augmentation part 2.0472636 magnetization
Broyden mixing:
rms(total) = 0.18286E-03 rms(broyden)= 0.18276E-03
rms(prec ) = 0.27614E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0277
7.6875 4.3637 2.6534 2.6534 1.9014 1.0197 1.0197 1.2993 1.2993 1.2111
1.2111 1.2775 0.9476 0.9476 0.9232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.05650437
-Hartree energ DENC = -2950.80510751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53421223
PAW double counting = 5741.29173564 -5679.85681278
entropy T*S EENTRO = 0.02545702
eigenvalues EBANDS = -561.16200193
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28086177 eV
energy without entropy = -90.30631879 energy(sigma->0) = -90.28934745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.3003334E-04 (-0.4229083E-06)
number of electron 50.0000020 magnetization
augmentation part 2.0472261 magnetization
Broyden mixing:
rms(total) = 0.14372E-03 rms(broyden)= 0.14361E-03
rms(prec ) = 0.19589E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0232
7.8006 4.6495 2.8049 2.4094 2.0789 1.4760 1.4760 1.5059 1.0168 1.0168
1.1469 1.1469 0.9834 0.9834 0.9381 0.9381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.05650437
-Hartree energ DENC = -2950.81116846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53467364
PAW double counting = 5741.23181877 -5679.79706414
entropy T*S EENTRO = 0.02546301
eigenvalues EBANDS = -561.15627019
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28089181 eV
energy without entropy = -90.30635482 energy(sigma->0) = -90.28937948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.5548582E-05 (-0.8458486E-07)
number of electron 50.0000020 magnetization
augmentation part 2.0472261 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 979.05650437
-Hartree energ DENC = -2950.80951949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53459200
PAW double counting = 5741.23685551 -5679.80208717
entropy T*S EENTRO = 0.02545710
eigenvalues EBANDS = -561.15785087
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28089735 eV
energy without entropy = -90.30635446 energy(sigma->0) = -90.28938306
--------------------------------------------------------------------------------------------------------
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 -79.6442 2 -79.5380 3 -79.7033 4 -79.7292 5 -93.1353
6 -93.0433 7 -93.0082 8 -92.5385 9 -39.7165 10 -39.6898
11 -39.6247 12 -39.5924 13 -39.4903 14 -39.5392 15 -39.4944
16 -39.3179 17 -39.5367 18 -44.0693
E-fermi : -5.6951 XC(G=0): -2.6350 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3025 2.00000
2 -23.9853 2.00000
3 -23.6220 2.00000
4 -23.2965 2.00000
5 -14.0706 2.00000
6 -13.4059 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
13.671 -16.750 -0.048 -0.020 0.008 0.061 0.025 -0.010
-16.750 20.553 0.061 0.026 -0.011 -0.077 -0.033 0.013
-0.048 0.061 -10.248 0.015 -0.039 12.658 -0.019 0.052
-0.020 0.026 0.015 -10.246 0.062 -0.019 12.657 -0.083
0.008 -0.011 -0.039 0.062 -10.328 0.052 -0.083 12.765
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0.025 -0.033 -0.019 12.657 -0.083 0.026 -15.553 0.112
-0.010 0.013 0.052 -0.083 12.765 -0.069 0.112 -15.699
total augmentation occupancy for first ion, spin component: 1
3.004 0.569 0.169 0.070 -0.029 0.068 0.028 -0.012
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-0.012 -0.005 0.053 -0.086 0.398 0.015 -0.024 0.073
------------------------ 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 -82.42040 1174.75538 -113.28058 -62.17684 -70.93217 -657.39530
Hartree 708.83401 1537.28205 704.69182 -44.23880 -47.12140 -470.99832
E(xc) -204.54786 -203.33701 -204.53540 -0.03251 -0.04655 -0.42325
Local -1221.23455 -3246.41637 -1187.95592 102.99509 117.38949 1114.90183
n-local 16.55238 16.16640 16.22546 -0.36989 -0.23217 0.29184
augment 8.17414 5.52081 8.19132 0.22009 0.02845 0.51949
Kinetic 764.38278 705.51767 766.88800 3.86314 0.46054 12.41429
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7264533 -2.9780101 -2.2422389 0.2602816 -0.4538100 -0.6894264
in kB -4.3682617 -4.7713003 -3.5924643 0.4170173 -0.7270841 -1.1045834
external PRESSURE = -4.2440088 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
-----------------------------------------------------------------------------------------------
-.439E+02 0.195E+03 0.617E+02 0.473E+02 -.215E+03 -.700E+02 -.339E+01 0.197E+02 0.830E+01 0.459E-03 -.691E-03 -.261E-03
-.437E+02 -.403E+02 0.136E+03 0.312E+02 0.369E+02 -.145E+03 0.124E+02 0.345E+01 0.935E+01 0.371E-03 0.198E-04 0.492E-04
0.378E+02 0.654E+02 -.156E+03 -.275E+02 -.694E+02 0.167E+03 -.102E+02 0.396E+01 -.115E+02 0.119E-03 -.219E-03 0.206E-04
0.562E+02 -.134E+03 0.295E+02 -.441E+02 0.113E+03 -.562E+02 -.120E+02 0.207E+02 0.267E+02 0.358E-03 0.155E-03 -.329E-03
0.112E+03 0.141E+03 -.957E+01 -.115E+03 -.143E+03 0.929E+01 0.274E+01 0.223E+01 0.331E+00 0.203E-03 -.105E-03 0.285E-04
-.169E+03 0.627E+02 0.362E+02 0.173E+03 -.629E+02 -.359E+02 -.358E+01 0.203E+00 -.268E+00 0.239E-03 -.495E-03 0.203E-04
0.983E+02 -.562E+02 -.152E+03 -.100E+03 0.579E+02 0.154E+03 0.190E+01 -.178E+01 -.218E+01 0.151E-03 -.356E-04 -.213E-03
-.442E+02 -.145E+03 0.538E+02 0.451E+02 0.150E+03 -.547E+02 -.796E+00 -.416E+01 0.822E+00 0.101E-03 0.403E-03 -.156E-04
0.983E+01 0.424E+02 -.279E+02 -.984E+01 -.450E+02 0.298E+02 0.466E-01 0.254E+01 -.190E+01 0.106E-04 -.772E-04 -.153E-04
0.453E+02 0.157E+02 0.271E+02 -.479E+02 -.156E+02 -.291E+02 0.248E+01 -.538E-01 0.198E+01 -.410E-04 -.431E-04 -.140E-04
-.327E+02 0.237E+02 0.372E+02 0.341E+02 -.251E+02 -.396E+02 -.144E+01 0.137E+01 0.249E+01 0.452E-04 -.104E-03 0.398E-05
-.451E+02 0.251E+01 -.292E+02 0.471E+02 -.208E+01 0.317E+02 -.194E+01 -.418E+00 -.244E+01 0.484E-04 -.580E-04 -.141E-04
0.498E+02 -.498E+01 -.173E+02 -.529E+02 0.489E+01 0.176E+02 0.314E+01 0.891E-01 -.248E+00 -.689E-04 -.282E-04 0.105E-04
-.878E+01 -.171E+02 -.476E+02 0.101E+02 0.179E+02 0.503E+02 -.138E+01 -.881E+00 -.269E+01 0.357E-04 0.269E-04 0.438E-04
0.259E+02 -.303E+02 0.258E+02 -.287E+02 0.314E+02 -.263E+02 0.291E+01 -.110E+01 0.409E+00 0.606E-04 0.832E-04 0.275E-04
-.248E+02 -.233E+02 0.336E+02 0.266E+02 0.243E+02 -.361E+02 -.169E+01 -.969E+00 0.239E+01 0.266E-04 0.954E-04 -.588E-05
-.298E+02 -.289E+02 -.234E+02 0.311E+02 0.300E+02 0.260E+02 -.132E+01 -.103E+01 -.257E+01 -.232E-04 0.694E-04 -.333E-04
0.180E+02 -.104E+03 -.688E+01 -.187E+02 0.112E+03 0.716E+01 0.706E+00 -.814E+01 -.202E+00 0.709E-04 -.104E-03 -.241E-04
-----------------------------------------------------------------------------------------------
0.115E+02 -.357E+02 -.288E+02 0.568E-13 0.114E-12 -.400E-13 -.115E+02 0.357E+02 0.288E+02 0.217E-02 -.111E-02 -.721E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67933 2.33048 4.81580 -0.002764 0.010564 0.020485
5.28606 4.77303 3.87536 -0.024822 0.044504 -0.068761
3.26775 3.69130 6.68877 0.077550 -0.077267 0.011999
3.16373 6.17019 5.84803 -0.001843 0.343029 -0.038142
3.30284 2.37393 5.71198 0.017781 0.044994 0.055329
5.89830 3.33063 4.33669 -0.059171 0.023203 0.016650
2.72185 5.17911 7.08902 -0.132849 -0.018880 0.219927
5.29911 6.42329 3.87875 0.092184 0.035787 -0.151129
3.27994 1.17699 6.59306 0.026536 -0.058650 -0.031308
2.13690 2.39699 4.79111 -0.062041 -0.008367 -0.041941
6.57555 2.68758 3.17756 -0.033895 -0.007127 0.045695
6.82374 3.52981 5.48712 0.059898 0.004178 0.001739
1.23773 5.13914 7.21316 -0.017506 0.003183 0.048227
3.37109 5.59994 8.36444 -0.035152 -0.053972 -0.025410
3.92873 6.96701 3.68125 0.093943 0.013343 -0.085888
6.12389 6.88608 2.72598 0.108979 -0.020240 -0.056045
5.93647 6.93103 5.13125 -0.074599 0.030388 0.003520
3.06784 7.13863 5.90125 -0.032230 -0.308670 0.075054
-----------------------------------------------------------------------------------
total drift: 0.027166 0.000292 -0.003374
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2808973550 eV
energy without entropy= -90.3063544574 energy(sigma->0) = -90.28938306
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.968 0.005 4.212
2 1.232 2.979 0.005 4.216
3 1.233 2.984 0.005 4.221
4 1.244 2.955 0.010 4.209
5 0.671 0.958 0.308 1.937
6 0.671 0.958 0.309 1.937
7 0.673 0.965 0.306 1.944
8 0.686 0.973 0.204 1.863
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 0.152
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.152 0.001 0.000 0.152
16 0.152 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
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): 158.433
User time (sec): 157.633
System time (sec): 0.800
Elapsed time (sec): 158.522
Maximum memory used (kb): 891784.
Average memory used (kb): N/A
Minor page faults: 145426
Major page faults: 0
Voluntary context switches: 2418