iterations/neb0_image06_iter180_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 04:53:06
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 0.476 0.224 0.487- 5 1.64 6 1.65
2 0.570 0.474 0.453- 6 1.62 8 1.63
3 0.305 0.355 0.657- 7 1.64 5 1.65
4 0.329 0.576 0.508- 7 1.66 8 1.71
5 0.332 0.220 0.566- 9 1.48 10 1.50 1 1.64 3 1.65
6 0.608 0.317 0.454- 11 1.47 12 1.48 2 1.62 1 1.65
7 0.286 0.517 0.657- 14 1.49 13 1.49 3 1.64 4 1.66
8 0.484 0.612 0.446- 16 1.49 17 1.50 2 1.63 4 1.71
9 0.338 0.106 0.661- 5 1.48
10 0.224 0.204 0.464- 5 1.50
11 0.661 0.283 0.321- 6 1.47
12 0.708 0.294 0.560- 6 1.48
13 0.145 0.545 0.695- 7 1.49
14 0.376 0.582 0.756- 7 1.49
15 0.392 0.817 0.521- 18 0.77
16 0.470 0.658 0.305- 8 1.49
17 0.580 0.705 0.515- 8 1.50
18 0.325 0.783 0.507- 15 0.77
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)
0.475972880 0.223792600 0.486577630
0.570256260 0.474290100 0.452759940
0.305093410 0.354543960 0.657092310
0.328895190 0.575898770 0.507543660
0.332224150 0.219950910 0.565675180
0.608051740 0.316690490 0.454135120
0.286024770 0.517108690 0.656840800
0.484170990 0.612324480 0.446138190
0.338428430 0.106221690 0.660920690
0.223556230 0.204463830 0.463852750
0.660897480 0.283317440 0.320747170
0.708175690 0.294178000 0.560261990
0.144759450 0.545040180 0.694901050
0.376436090 0.582163280 0.755632500
0.392251880 0.816977670 0.521044840
0.469607320 0.657588550 0.305167330
0.580479130 0.704542260 0.514638470
0.324804840 0.783424920 0.507128450
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)
0.47597288 0.22379260 0.48657763
0.57025626 0.47429010 0.45275994
0.30509341 0.35454396 0.65709231
0.32889519 0.57589877 0.50754366
0.33222415 0.21995091 0.56567518
0.60805174 0.31669049 0.45413512
0.28602477 0.51710869 0.65684080
0.48417099 0.61232448 0.44613819
0.33842843 0.10622169 0.66092069
0.22355623 0.20446383 0.46385275
0.66089748 0.28331744 0.32074717
0.70817569 0.29417800 0.56026199
0.14475945 0.54504018 0.69490105
0.37643609 0.58216328 0.75563250
0.39225188 0.81697767 0.52104484
0.46960732 0.65758855 0.30516733
0.58047913 0.70454226 0.51463847
0.32480484 0.78342492 0.50712845
position of ions in cartesian coordinates (Angst):
4.75972880 2.23792600 4.86577630
5.70256260 4.74290100 4.52759940
3.05093410 3.54543960 6.57092310
3.28895190 5.75898770 5.07543660
3.32224150 2.19950910 5.65675180
6.08051740 3.16690490 4.54135120
2.86024770 5.17108690 6.56840800
4.84170990 6.12324480 4.46138190
3.38428430 1.06221690 6.60920690
2.23556230 2.04463830 4.63852750
6.60897480 2.83317440 3.20747170
7.08175690 2.94178000 5.60261990
1.44759450 5.45040180 6.94901050
3.76436090 5.82163280 7.55632500
3.92251880 8.16977670 5.21044840
4.69607320 6.57588550 3.05167330
5.80479130 7.04542260 5.14638470
3.24804840 7.83424920 5.07128450
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 4061 (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 : 640
total energy-change (2. order) : 0.3710210E+03 (-0.1434831E+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 = 1139.91231059
-Hartree energ DENC = -2931.04898478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43012292
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01501591
eigenvalues EBANDS = -270.98224965
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.02100117 eV
energy without entropy = 371.03601708 energy(sigma->0) = 371.02600647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3677352E+03 (-0.3557415E+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 = 1139.91231059
-Hartree energ DENC = -2931.04898478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43012292
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00519188
eigenvalues EBANDS = -638.73763792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.28582069 eV
energy without entropy = 3.28062880 energy(sigma->0) = 3.28409006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.9937836E+02 (-0.9903729E+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 = 1139.91231059
-Hartree energ DENC = -2931.04898478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43012292
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01644175
eigenvalues EBANDS = -738.12724670
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.09253823 eV
energy without entropy = -96.10897998 energy(sigma->0) = -96.09801882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4420543E+01 (-0.4409294E+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 = 1139.91231059
-Hartree energ DENC = -2931.04898478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43012292
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02494284
eigenvalues EBANDS = -742.55629114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.51308158 eV
energy without entropy = -100.53802442 energy(sigma->0) = -100.52139586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8671243E-01 (-0.8667113E-01)
number of electron 49.9999839 magnetization
augmentation part 2.6915752 magnetization
Broyden mixing:
rms(total) = 0.22587E+01 rms(broyden)= 0.22578E+01
rms(prec ) = 0.27590E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.91231059
-Hartree energ DENC = -2931.04898478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43012292
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02456980
eigenvalues EBANDS = -742.64263053
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.59979401 eV
energy without entropy = -100.62436381 energy(sigma->0) = -100.60798394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8547688E+01 (-0.3053102E+01)
number of electron 49.9999861 magnetization
augmentation part 2.1250622 magnetization
Broyden mixing:
rms(total) = 0.11813E+01 rms(broyden)= 0.11810E+01
rms(prec ) = 0.13128E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1921
1.1921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.91231059
-Hartree energ DENC = -3032.38980618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.15677749
PAW double counting = 3143.78112471 -3082.15259106
entropy T*S EENTRO = 0.01959028
eigenvalues EBANDS = -638.01466264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.05210562 eV
energy without entropy = -92.07169589 energy(sigma->0) = -92.05863571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8344650E+00 (-0.1724267E+00)
number of electron 49.9999862 magnetization
augmentation part 2.0366968 magnetization
Broyden mixing:
rms(total) = 0.48063E+00 rms(broyden)= 0.48056E+00
rms(prec ) = 0.58546E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2751
1.1211 1.4291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.91231059
-Hartree energ DENC = -3059.07428005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.28598498
PAW double counting = 4840.20211995 -4778.69517182
entropy T*S EENTRO = 0.01675240
eigenvalues EBANDS = -612.50050791
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21764066 eV
energy without entropy = -91.23439306 energy(sigma->0) = -91.22322479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3778853E+00 (-0.5567448E-01)
number of electron 49.9999862 magnetization
augmentation part 2.0585408 magnetization
Broyden mixing:
rms(total) = 0.16430E+00 rms(broyden)= 0.16429E+00
rms(prec ) = 0.22500E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4686
2.1855 1.1101 1.1101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.91231059
-Hartree energ DENC = -3074.70398750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.54344417
PAW double counting = 5587.82446907 -5526.32066244
entropy T*S EENTRO = 0.01460799
eigenvalues EBANDS = -597.74508843
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83975535 eV
energy without entropy = -90.85436334 energy(sigma->0) = -90.84462468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8724433E-01 (-0.1273992E-01)
number of electron 49.9999862 magnetization
augmentation part 2.0595521 magnetization
Broyden mixing:
rms(total) = 0.42210E-01 rms(broyden)= 0.42186E-01
rms(prec ) = 0.86753E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5282
2.3791 1.0916 1.0916 1.5503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.91231059
-Hartree energ DENC = -3090.93424755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54735417
PAW double counting = 5883.96006211 -5822.51293803
entropy T*S EENTRO = 0.01401420
eigenvalues EBANDS = -582.37421771
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75251102 eV
energy without entropy = -90.76652522 energy(sigma->0) = -90.75718242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1006628E-01 (-0.3611597E-02)
number of electron 49.9999863 magnetization
augmentation part 2.0509399 magnetization
Broyden mixing:
rms(total) = 0.28294E-01 rms(broyden)= 0.28284E-01
rms(prec ) = 0.54122E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6472
2.4996 2.4996 0.9466 1.1450 1.1450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.91231059
-Hartree energ DENC = -3099.92814407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89891546
PAW double counting = 5900.85299537 -5839.41712316
entropy T*S EENTRO = 0.01410762
eigenvalues EBANDS = -573.71065775
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74244474 eV
energy without entropy = -90.75655236 energy(sigma->0) = -90.74714728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 596
total energy-change (2. order) :-0.3922423E-02 (-0.8714605E-03)
number of electron 49.9999862 magnetization
augmentation part 2.0561454 magnetization
Broyden mixing:
rms(total) = 0.13698E-01 rms(broyden)= 0.13692E-01
rms(prec ) = 0.30019E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6203
2.7190 1.8555 1.8555 0.9677 1.1619 1.1619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.91231059
-Hartree energ DENC = -3102.70231161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87197636
PAW double counting = 5823.72429872 -5762.24792130
entropy T*S EENTRO = 0.01415295
eigenvalues EBANDS = -570.95402408
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74636717 eV
energy without entropy = -90.76052012 energy(sigma->0) = -90.75108482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.3123627E-02 (-0.2386962E-03)
number of electron 49.9999863 magnetization
augmentation part 2.0548113 magnetization
Broyden mixing:
rms(total) = 0.81487E-02 rms(broyden)= 0.81475E-02
rms(prec ) = 0.18643E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7382
3.4504 2.5032 2.0225 1.1224 1.1224 0.9734 0.9734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.91231059
-Hartree energ DENC = -3105.51087324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96889538
PAW double counting = 5844.72981780 -5783.25295813
entropy T*S EENTRO = 0.01399983
eigenvalues EBANDS = -568.24583422
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74949079 eV
energy without entropy = -90.76349062 energy(sigma->0) = -90.75415740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.3631986E-02 (-0.1249944E-03)
number of electron 49.9999862 magnetization
augmentation part 2.0557736 magnetization
Broyden mixing:
rms(total) = 0.67188E-02 rms(broyden)= 0.67177E-02
rms(prec ) = 0.11492E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7693
3.6663 2.3859 2.3859 0.9376 1.1402 1.1402 1.2490 1.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.91231059
-Hartree energ DENC = -3106.93493072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95929449
PAW double counting = 5829.66224087 -5768.17573787
entropy T*S EENTRO = 0.01399015
eigenvalues EBANDS = -566.82544148
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75312278 eV
energy without entropy = -90.76711293 energy(sigma->0) = -90.75778616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3833892E-02 (-0.1459688E-03)
number of electron 49.9999863 magnetization
augmentation part 2.0540603 magnetization
Broyden mixing:
rms(total) = 0.48622E-02 rms(broyden)= 0.48578E-02
rms(prec ) = 0.75671E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8552
5.2445 2.6690 2.2287 1.4212 1.1127 1.1127 0.9027 1.0027 1.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.91231059
-Hartree energ DENC = -3107.91614495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98143837
PAW double counting = 5841.68685002 -5780.20606517
entropy T*S EENTRO = 0.01415979
eigenvalues EBANDS = -565.86465652
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75695667 eV
energy without entropy = -90.77111646 energy(sigma->0) = -90.76167660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1279445E-02 (-0.2563901E-04)
number of electron 49.9999863 magnetization
augmentation part 2.0538556 magnetization
Broyden mixing:
rms(total) = 0.40979E-02 rms(broyden)= 0.40975E-02
rms(prec ) = 0.58155E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8995
5.8830 2.7317 2.3682 1.7776 1.1040 1.1040 0.9444 0.9444 1.0686 1.0686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.91231059
-Hartree energ DENC = -3108.06727813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98018055
PAW double counting = 5842.55608395 -5781.07518159
entropy T*S EENTRO = 0.01410619
eigenvalues EBANDS = -565.71360889
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75823612 eV
energy without entropy = -90.77234231 energy(sigma->0) = -90.76293818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.1543950E-02 (-0.4841870E-04)
number of electron 49.9999863 magnetization
augmentation part 2.0544678 magnetization
Broyden mixing:
rms(total) = 0.21837E-02 rms(broyden)= 0.21806E-02
rms(prec ) = 0.31878E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9890
6.7551 3.1463 2.5953 1.9862 1.1462 1.1462 1.1927 0.9670 0.8901 1.0267
1.0267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.91231059
-Hartree energ DENC = -3108.06547965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97451910
PAW double counting = 5840.93054948 -5779.44885961
entropy T*S EENTRO = 0.01403594
eigenvalues EBANDS = -565.71200712
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75978007 eV
energy without entropy = -90.77381601 energy(sigma->0) = -90.76445872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.6644948E-03 (-0.1067489E-04)
number of electron 49.9999863 magnetization
augmentation part 2.0548075 magnetization
Broyden mixing:
rms(total) = 0.12034E-02 rms(broyden)= 0.12026E-02
rms(prec ) = 0.16415E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9981
7.1556 3.4650 2.5449 2.1534 1.4637 1.1336 1.1336 0.9187 1.0020 1.0020
1.0022 1.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.91231059
-Hartree energ DENC = -3107.98600172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96868516
PAW double counting = 5839.44488090 -5777.96274207
entropy T*S EENTRO = 0.01407299
eigenvalues EBANDS = -565.78680161
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76044456 eV
energy without entropy = -90.77451756 energy(sigma->0) = -90.76513556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.2644454E-03 (-0.3572699E-05)
number of electron 49.9999863 magnetization
augmentation part 2.0548452 magnetization
Broyden mixing:
rms(total) = 0.74746E-03 rms(broyden)= 0.74714E-03
rms(prec ) = 0.97388E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0585
7.3983 4.1575 2.5301 2.5301 1.8103 1.0192 1.0192 1.1591 1.1591 1.0584
1.0584 0.9305 0.9305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.91231059
-Hartree energ DENC = -3107.93907673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96620641
PAW double counting = 5838.76280795 -5777.28035157
entropy T*S EENTRO = 0.01407602
eigenvalues EBANDS = -565.83183287
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76070901 eV
energy without entropy = -90.77478503 energy(sigma->0) = -90.76540101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.1288268E-03 (-0.1336346E-05)
number of electron 49.9999863 magnetization
augmentation part 2.0547204 magnetization
Broyden mixing:
rms(total) = 0.27864E-03 rms(broyden)= 0.27847E-03
rms(prec ) = 0.39075E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0243
7.6443 4.2341 2.6307 2.3851 1.8712 1.0235 1.0235 1.2165 1.2165 1.1226
1.1226 1.0355 0.9249 0.8893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.91231059
-Hartree energ DENC = -3107.93541892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96655398
PAW double counting = 5839.33542004 -5777.85320784
entropy T*S EENTRO = 0.01407804
eigenvalues EBANDS = -565.83572491
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76083783 eV
energy without entropy = -90.77491587 energy(sigma->0) = -90.76553051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3072486E-04 (-0.4716426E-06)
number of electron 49.9999863 magnetization
augmentation part 2.0546298 magnetization
Broyden mixing:
rms(total) = 0.14393E-03 rms(broyden)= 0.14373E-03
rms(prec ) = 0.21656E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0721
7.8358 4.6659 2.6612 2.6612 2.2286 1.8205 1.0167 1.0167 1.1581 1.1581
1.0653 1.0653 0.9181 0.9181 0.8913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.91231059
-Hartree energ DENC = -3107.94960307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96749332
PAW double counting = 5839.84293228 -5778.36090428
entropy T*S EENTRO = 0.01407626
eigenvalues EBANDS = -565.82232486
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76086856 eV
energy without entropy = -90.77494482 energy(sigma->0) = -90.76556065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.2161607E-04 (-0.2972419E-06)
number of electron 49.9999863 magnetization
augmentation part 2.0546054 magnetization
Broyden mixing:
rms(total) = 0.16248E-03 rms(broyden)= 0.16244E-03
rms(prec ) = 0.20236E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0517
7.9477 4.9255 2.9678 2.6129 2.0962 1.8564 1.0217 1.0217 1.1515 1.1515
1.1306 1.1306 0.9980 0.9980 0.9084 0.9084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.91231059
-Hartree energ DENC = -3107.95199194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96761242
PAW double counting = 5839.83967258 -5778.35766662
entropy T*S EENTRO = 0.01407401
eigenvalues EBANDS = -565.82005240
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76089018 eV
energy without entropy = -90.77496418 energy(sigma->0) = -90.76558151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2999811E-05 (-0.6743698E-07)
number of electron 49.9999863 magnetization
augmentation part 2.0546054 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.91231059
-Hartree energ DENC = -3107.94953524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96742220
PAW double counting = 5839.71997111 -5778.23789568
entropy T*S EENTRO = 0.01407422
eigenvalues EBANDS = -565.82239158
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76089317 eV
energy without entropy = -90.77496740 energy(sigma->0) = -90.76558458
--------------------------------------------------------------------------------------------------------
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 -79.6592 2 -79.6942 3 -79.7092 4 -79.6182 5 -93.1190
6 -93.0393 7 -93.1613 8 -93.3038 9 -39.5787 10 -39.6177
11 -39.6688 12 -39.6239 13 -39.7901 14 -39.6680 15 -40.6413
16 -39.7641 17 -39.6975 18 -40.7651
E-fermi : -5.6627 XC(G=0): -2.5627 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3007 2.00000
2 -23.8046 2.00000
3 -23.6950 2.00000
4 -23.1804 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.755 20.559 0.053 0.028 -0.008 -0.067 -0.035 0.010
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-0.022 0.028 0.009 -10.237 0.055 -0.012 12.644 -0.073
0.006 -0.008 -0.042 0.055 -10.344 0.056 -0.073 12.787
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total augmentation occupancy for first ion, spin component: 1
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0.146 0.137 2.272 -0.028 0.087 0.285 -0.014 0.058
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-0.009 -0.004 0.058 -0.074 0.419 0.017 -0.021 0.079
------------------------ 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 334.51889 1298.29512 -492.90383 -90.23902 -82.79599 -626.64349
Hartree 989.70148 1730.43680 387.80181 -63.59871 -61.62682 -416.57601
E(xc) -204.40704 -203.92115 -205.10374 -0.06192 0.02369 -0.47518
Local -1896.99224 -3587.39268 -489.60282 152.98104 144.29269 1026.44557
n-local 15.11189 14.02500 15.51659 0.47051 -0.70372 -0.00767
augment 7.29310 7.02953 8.01001 -0.02969 0.06791 0.59621
Kinetic 741.95133 735.08610 765.54914 -1.41206 1.00036 17.54753
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.2895430 1.0917755 -3.1997820 -1.8898515 0.2581159 0.8869526
in kB -8.4747860 1.7492180 -5.1266182 -3.0278772 0.4135474 1.4210553
external PRESSURE = -3.9507287 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
-----------------------------------------------------------------------------------------------
-.472E+02 0.192E+03 0.720E+02 0.498E+02 -.209E+03 -.810E+02 -.250E+01 0.173E+02 0.890E+01 0.471E-05 -.664E-03 -.173E-03
-.172E+03 -.617E+02 0.641E+02 0.183E+03 0.667E+02 -.629E+02 -.103E+02 -.506E+01 -.131E+01 0.937E-04 0.178E-03 -.664E-04
0.102E+03 0.696E+02 -.182E+03 -.104E+03 -.762E+02 0.200E+03 0.173E+01 0.638E+01 -.176E+02 -.166E-03 -.125E-03 0.360E-03
0.149E+03 -.119E+03 0.855E+02 -.167E+03 0.123E+03 -.103E+03 0.187E+02 -.408E+01 0.176E+02 -.277E-03 0.229E-03 -.283E-03
0.108E+03 0.147E+03 -.873E+01 -.109E+03 -.150E+03 0.883E+01 0.174E+01 0.306E+01 0.348E-01 0.242E-03 0.103E-03 0.483E-04
-.170E+03 0.790E+02 0.484E+02 0.174E+03 -.794E+02 -.490E+02 -.345E+01 0.188E+00 0.649E+00 -.307E-03 -.148E-03 0.471E-04
0.965E+02 -.921E+02 -.143E+03 -.965E+02 0.939E+02 0.146E+03 0.126E+00 -.167E+01 -.276E+01 0.660E-04 -.134E-03 -.117E-03
-.513E+02 -.157E+03 0.754E+02 0.561E+02 0.159E+03 -.783E+02 -.515E+01 -.170E+01 0.291E+01 -.212E-03 -.206E-04 0.582E-04
0.762E+01 0.410E+02 -.316E+02 -.755E+01 -.435E+02 0.337E+02 -.157E+00 0.244E+01 -.206E+01 0.668E-07 -.545E-04 0.274E-04
0.420E+02 0.200E+02 0.299E+02 -.441E+02 -.203E+02 -.319E+02 0.226E+01 0.334E+00 0.213E+01 -.115E-04 -.229E-04 -.111E-04
-.298E+02 0.172E+02 0.448E+02 0.310E+02 -.181E+02 -.480E+02 -.118E+01 0.701E+00 0.296E+01 0.187E-04 -.370E-04 -.601E-04
-.449E+02 0.142E+02 -.274E+02 0.473E+02 -.148E+02 0.299E+02 -.219E+01 0.488E+00 -.233E+01 0.302E-04 -.158E-04 0.387E-04
0.471E+02 -.158E+02 -.230E+02 -.501E+02 0.165E+02 0.236E+02 0.301E+01 -.564E+00 -.883E+00 -.190E-04 0.544E-06 0.485E-04
-.150E+02 -.259E+02 -.479E+02 0.169E+02 0.272E+02 0.501E+02 -.189E+01 -.140E+01 -.210E+01 0.110E-04 0.418E-04 0.667E-04
-.135E+02 -.341E+02 -.579E+01 0.172E+02 0.367E+02 0.670E+01 -.422E+01 -.224E+01 -.972E+00 -.793E-05 0.324E-04 0.690E-05
-.157E+01 -.248E+02 0.499E+02 0.106E+01 0.257E+02 -.529E+02 0.250E+00 -.976E+00 0.303E+01 -.151E-05 0.551E-04 -.513E-04
-.358E+02 -.378E+02 -.132E+02 0.373E+02 0.397E+02 0.148E+02 -.213E+01 -.183E+01 -.133E+01 -.183E-04 0.541E-04 -.445E-06
0.305E+02 -.252E+02 0.524E+01 -.345E+02 0.237E+02 -.603E+01 0.441E+01 0.213E+01 0.831E+00 0.627E-05 -.236E-06 0.109E-04
-----------------------------------------------------------------------------------------------
0.949E+00 -.135E+02 -.767E+01 -.142E-13 0.107E-13 0.231E-13 -.943E+00 0.135E+02 0.768E+01 -.549E-03 -.528E-03 -.506E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.75973 2.23793 4.86578 0.080658 0.165441 -0.107155
5.70256 4.74290 4.52760 0.051212 -0.086092 -0.069738
3.05093 3.54544 6.57092 0.096831 -0.260116 -0.030353
3.28895 5.75899 5.07544 0.899830 -0.015384 -0.142475
3.32224 2.19951 5.65675 -0.120408 -0.110891 0.135144
6.08052 3.16690 4.54135 -0.111216 -0.269986 0.049720
2.86025 5.17109 6.56841 0.138716 0.083640 -0.061088
4.84171 6.12324 4.46138 -0.431248 -0.262884 0.062029
3.38428 1.06222 6.60921 -0.086965 -0.046562 -0.012767
2.23556 2.04464 4.63853 0.094960 0.038388 0.113998
6.60897 2.83317 3.20747 0.043512 -0.212063 -0.213511
7.08176 2.94178 5.60262 0.162363 -0.048885 0.145056
1.44759 5.45040 6.94901 0.006976 0.098875 -0.302833
3.76436 5.82163 7.55632 0.071701 -0.127277 0.112174
3.92252 8.16978 5.21045 -0.447622 0.375182 -0.060973
4.69607 6.57589 3.05167 -0.258349 -0.033880 0.072720
5.80479 7.04542 5.14638 -0.553295 0.097842 0.262224
3.24805 7.83425 5.07128 0.362344 0.614654 0.047827
-----------------------------------------------------------------------------------
total drift: 0.005149 -0.012598 0.012197
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.7608931750 eV
energy without entropy= -90.7749673983 energy(sigma->0) = -90.76558458
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.973 0.005 4.214
2 1.233 2.999 0.004 4.236
3 1.236 2.975 0.005 4.215
4 1.244 2.935 0.006 4.185
5 0.672 0.951 0.304 1.927
6 0.674 0.970 0.319 1.962
7 0.673 0.958 0.302 1.933
8 0.671 0.931 0.288 1.890
9 0.153 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.154 0.001 0.000 0.155
12 0.154 0.001 0.000 0.155
13 0.151 0.001 0.000 0.152
14 0.153 0.001 0.000 0.153
15 0.157 0.001 0.000 0.159
16 0.152 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.153 0.001 0.000 0.155
--------------------------------------------------
tot 9.17 15.70 1.23 26.10
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.699
User time (sec): 157.867
System time (sec): 0.832
Elapsed time (sec): 158.911
Maximum memory used (kb): 888580.
Average memory used (kb): N/A
Minor page faults: 121154
Major page faults: 0
Voluntary context switches: 3323