./iterations/neb0_image09_iter3_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 20:35:21
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 0.472 0.215 0.496- 6 1.63 5 1.65
2 0.565 0.450 0.398- 8 1.64 6 1.66
3 0.327 0.354 0.675- 5 1.62 7 1.65
4 0.365 0.589 0.541- 7 1.69 8 1.72
5 0.336 0.217 0.589- 9 1.48 10 1.49 3 1.62 1 1.65
6 0.604 0.296 0.445- 11 1.48 12 1.49 1 1.63 2 1.66
7 0.291 0.516 0.674- 14 1.47 13 1.48 3 1.65 4 1.69
8 0.508 0.596 0.445- 17 1.47 16 1.51 2 1.64 4 1.72
9 0.344 0.106 0.687- 5 1.48
10 0.219 0.205 0.499- 5 1.49
11 0.658 0.226 0.326- 6 1.48
12 0.704 0.304 0.555- 6 1.49
13 0.145 0.532 0.661- 7 1.48
14 0.346 0.572 0.799- 7 1.47
15 0.321 0.894 0.411-
16 0.496 0.676 0.318- 8 1.51
17 0.607 0.664 0.530- 8 1.47
18 0.303 0.860 0.480-
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)
0.472258510 0.215120180 0.496471090
0.564541060 0.449866220 0.397552390
0.326626080 0.354496040 0.674719500
0.365048930 0.589462700 0.540881290
0.336225300 0.217317610 0.589499370
0.604196010 0.296154230 0.444941640
0.291157120 0.515742460 0.674159560
0.507615040 0.596369800 0.445494720
0.343831640 0.105825310 0.686811380
0.218604450 0.204793270 0.499409900
0.657743420 0.225527680 0.326280830
0.703924730 0.304407180 0.554940270
0.144961530 0.531512890 0.660963630
0.346037090 0.572112140 0.798915270
0.320988510 0.893801170 0.411427380
0.495718560 0.675986700 0.318078540
0.607456330 0.663754280 0.530470920
0.303151820 0.860268120 0.480040310
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)
0.47225851 0.21512018 0.49647109
0.56454106 0.44986622 0.39755239
0.32662608 0.35449604 0.67471950
0.36504893 0.58946270 0.54088129
0.33622530 0.21731761 0.58949937
0.60419601 0.29615423 0.44494164
0.29115712 0.51574246 0.67415956
0.50761504 0.59636980 0.44549472
0.34383164 0.10582531 0.68681138
0.21860445 0.20479327 0.49940990
0.65774342 0.22552768 0.32628083
0.70392473 0.30440718 0.55494027
0.14496153 0.53151289 0.66096363
0.34603709 0.57211214 0.79891527
0.32098851 0.89380117 0.41142738
0.49571856 0.67598670 0.31807854
0.60745633 0.66375428 0.53047092
0.30315182 0.86026812 0.48004031
position of ions in cartesian coordinates (Angst):
4.72258510 2.15120180 4.96471090
5.64541060 4.49866220 3.97552390
3.26626080 3.54496040 6.74719500
3.65048930 5.89462700 5.40881290
3.36225300 2.17317610 5.89499370
6.04196010 2.96154230 4.44941640
2.91157120 5.15742460 6.74159560
5.07615040 5.96369800 4.45494720
3.43831640 1.05825310 6.86811380
2.18604450 2.04793270 4.99409900
6.57743420 2.25527680 3.26280830
7.03924730 3.04407180 5.54940270
1.44961530 5.31512890 6.60963630
3.46037090 5.72112140 7.98915270
3.20988510 8.93801170 4.11427380
4.95718560 6.75986700 3.18078540
6.07456330 6.63754280 5.30470920
3.03151820 8.60268120 4.80040310
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 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 : 624
total energy-change (2. order) : 0.3707734E+03 (-0.1426381E+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 = 1036.79602016
-Hartree energ DENC = -2832.87117547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82452567
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01773119
eigenvalues EBANDS = -265.71856807
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.77335147 eV
energy without entropy = 370.75562029 energy(sigma->0) = 370.76744108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3686562E+03 (-0.3560929E+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 = 1036.79602016
-Hartree energ DENC = -2832.87117547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82452567
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00274158
eigenvalues EBANDS = -634.35982832
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.11710162 eV
energy without entropy = 2.11436004 energy(sigma->0) = 2.11618776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9853303E+02 (-0.9819710E+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 = 1036.79602016
-Hartree energ DENC = -2832.87117547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82452567
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01374343
eigenvalues EBANDS = -732.90385671
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.41592493 eV
energy without entropy = -96.42966836 energy(sigma->0) = -96.42050607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4504678E+01 (-0.4492874E+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 = 1036.79602016
-Hartree energ DENC = -2832.87117547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82452567
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01550125
eigenvalues EBANDS = -737.41029220
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.92060260 eV
energy without entropy = -100.93610385 energy(sigma->0) = -100.92576968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9079139E-01 (-0.9073867E-01)
number of electron 49.9999880 magnetization
augmentation part 2.6877394 magnetization
Broyden mixing:
rms(total) = 0.22379E+01 rms(broyden)= 0.22370E+01
rms(prec ) = 0.27443E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.79602016
-Hartree energ DENC = -2832.87117547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82452567
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01528896
eigenvalues EBANDS = -737.50087131
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.01139399 eV
energy without entropy = -101.02668295 energy(sigma->0) = -101.01649031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8567939E+01 (-0.3082980E+01)
number of electron 49.9999896 magnetization
augmentation part 2.1144523 magnetization
Broyden mixing:
rms(total) = 0.11732E+01 rms(broyden)= 0.11729E+01
rms(prec ) = 0.13060E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1726
1.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.79602016
-Hartree energ DENC = -2934.13742190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62015817
PAW double counting = 3111.06646429 -3049.42798692
entropy T*S EENTRO = 0.01509006
eigenvalues EBANDS = -633.01093042
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.44345537 eV
energy without entropy = -92.45854543 energy(sigma->0) = -92.44848539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8493194E+00 (-0.1650683E+00)
number of electron 49.9999898 magnetization
augmentation part 2.0327399 magnetization
Broyden mixing:
rms(total) = 0.47920E+00 rms(broyden)= 0.47914E+00
rms(prec ) = 0.58454E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2733
1.1066 1.4401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.79602016
-Hartree energ DENC = -2959.09617054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.70554390
PAW double counting = 4739.61849694 -4678.08233351
entropy T*S EENTRO = 0.01507838
eigenvalues EBANDS = -609.18592251
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.59413597 eV
energy without entropy = -91.60921435 energy(sigma->0) = -91.59916209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3786991E+00 (-0.5790046E-01)
number of electron 49.9999898 magnetization
augmentation part 2.0524087 magnetization
Broyden mixing:
rms(total) = 0.16268E+00 rms(broyden)= 0.16266E+00
rms(prec ) = 0.22259E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4647
2.1734 1.1104 1.1104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.79602016
-Hartree energ DENC = -2974.90369554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.02347710
PAW double counting = 5491.06186144 -5429.53273207
entropy T*S EENTRO = 0.01400240
eigenvalues EBANDS = -594.30952152
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21543682 eV
energy without entropy = -91.22943923 energy(sigma->0) = -91.22010429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8281255E-01 (-0.1301803E-01)
number of electron 49.9999898 magnetization
augmentation part 2.0520580 magnetization
Broyden mixing:
rms(total) = 0.43871E-01 rms(broyden)= 0.43848E-01
rms(prec ) = 0.87086E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5136
2.3668 1.0768 1.0768 1.5339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.79602016
-Hartree energ DENC = -2990.69883980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01882189
PAW double counting = 5762.74761216 -5701.27531881
entropy T*S EENTRO = 0.01386684
eigenvalues EBANDS = -579.36993791
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.13262428 eV
energy without entropy = -91.14649111 energy(sigma->0) = -91.13724656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.9392549E-02 (-0.2957446E-02)
number of electron 49.9999898 magnetization
augmentation part 2.0447975 magnetization
Broyden mixing:
rms(total) = 0.26909E-01 rms(broyden)= 0.26900E-01
rms(prec ) = 0.54309E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6478
2.4790 2.4790 0.9656 1.1577 1.1577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.79602016
-Hartree energ DENC = -2998.83493373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34114301
PAW double counting = 5773.81142493 -5712.34752440
entropy T*S EENTRO = 0.01424880
eigenvalues EBANDS = -571.53876170
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.12323173 eV
energy without entropy = -91.13748053 energy(sigma->0) = -91.12798133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4071915E-02 (-0.1126227E-02)
number of electron 49.9999898 magnetization
augmentation part 2.0507791 magnetization
Broyden mixing:
rms(total) = 0.16486E-01 rms(broyden)= 0.16477E-01
rms(prec ) = 0.32334E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5410
2.5749 2.1388 1.0340 1.1885 1.1548 1.1548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.79602016
-Hartree energ DENC = -3001.96363133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33094466
PAW double counting = 5702.66390202 -5641.16081569
entropy T*S EENTRO = 0.01458889
eigenvalues EBANDS = -568.44346355
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.12730364 eV
energy without entropy = -91.14189253 energy(sigma->0) = -91.13216661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2214758E-02 (-0.3783022E-03)
number of electron 49.9999898 magnetization
augmentation part 2.0463118 magnetization
Broyden mixing:
rms(total) = 0.88911E-02 rms(broyden)= 0.88857E-02
rms(prec ) = 0.21603E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6582
3.1394 2.4170 1.8475 1.1198 1.1198 0.9082 1.0558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.79602016
-Hartree energ DENC = -3004.34537659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43021250
PAW double counting = 5728.44926578 -5666.95364168
entropy T*S EENTRO = 0.01440669
eigenvalues EBANDS = -566.15555646
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.12951840 eV
energy without entropy = -91.14392509 energy(sigma->0) = -91.13432063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.4127060E-02 (-0.3059883E-03)
number of electron 49.9999898 magnetization
augmentation part 2.0488057 magnetization
Broyden mixing:
rms(total) = 0.88459E-02 rms(broyden)= 0.88416E-02
rms(prec ) = 0.14180E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6293
3.4826 2.4160 2.1132 1.1171 1.1171 0.9261 0.9312 0.9312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.79602016
-Hartree energ DENC = -3006.04766623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42382203
PAW double counting = 5708.92393440 -5647.41189617
entropy T*S EENTRO = 0.01430758
eigenvalues EBANDS = -564.46731843
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.13364546 eV
energy without entropy = -91.14795304 energy(sigma->0) = -91.13841465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.1638343E-02 (-0.6322618E-04)
number of electron 49.9999898 magnetization
augmentation part 2.0480332 magnetization
Broyden mixing:
rms(total) = 0.37591E-02 rms(broyden)= 0.37574E-02
rms(prec ) = 0.79699E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7307
4.5091 2.5746 2.2270 1.1087 1.1087 1.1167 1.1167 0.9511 0.8640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.79602016
-Hartree energ DENC = -3006.60500837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43379683
PAW double counting = 5712.16127251 -5650.65141890
entropy T*S EENTRO = 0.01451849
eigenvalues EBANDS = -563.91961572
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.13528380 eV
energy without entropy = -91.14980229 energy(sigma->0) = -91.14012330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2912259E-02 (-0.7258302E-04)
number of electron 49.9999898 magnetization
augmentation part 2.0474332 magnetization
Broyden mixing:
rms(total) = 0.40037E-02 rms(broyden)= 0.40009E-02
rms(prec ) = 0.60888E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8510
5.8207 2.7038 2.2991 1.7289 0.9845 0.9845 1.1029 1.1029 0.8914 0.8914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.79602016
-Hartree energ DENC = -3007.15358343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43928890
PAW double counting = 5716.49981949 -5654.99177141
entropy T*S EENTRO = 0.01461567
eigenvalues EBANDS = -563.37773664
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.13819606 eV
energy without entropy = -91.15281173 energy(sigma->0) = -91.14306795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1660722E-02 (-0.1608914E-04)
number of electron 49.9999898 magnetization
augmentation part 2.0474058 magnetization
Broyden mixing:
rms(total) = 0.22279E-02 rms(broyden)= 0.22275E-02
rms(prec ) = 0.33822E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9307
6.5885 2.8884 2.4793 2.0324 1.0873 1.0873 1.1128 1.1128 0.8831 1.0074
0.9579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.79602016
-Hartree energ DENC = -3007.24844996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43596646
PAW double counting = 5717.84209505 -5656.33458680
entropy T*S EENTRO = 0.01455852
eigenvalues EBANDS = -563.28061140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.13985678 eV
energy without entropy = -91.15441530 energy(sigma->0) = -91.14470962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.1029208E-02 (-0.2884703E-04)
number of electron 49.9999898 magnetization
augmentation part 2.0479861 magnetization
Broyden mixing:
rms(total) = 0.21336E-02 rms(broyden)= 0.21313E-02
rms(prec ) = 0.28464E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0096
7.1185 3.5155 2.6346 2.0733 1.6914 1.0671 1.0671 1.1104 1.1104 0.9201
0.9032 0.9032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.79602016
-Hartree energ DENC = -3007.18716115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42945251
PAW double counting = 5716.47586446 -5654.96739373
entropy T*S EENTRO = 0.01450168
eigenvalues EBANDS = -563.33732113
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.14088599 eV
energy without entropy = -91.15538767 energy(sigma->0) = -91.14571989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.3531070E-03 (-0.6879375E-05)
number of electron 49.9999898 magnetization
augmentation part 2.0477870 magnetization
Broyden mixing:
rms(total) = 0.71401E-03 rms(broyden)= 0.71328E-03
rms(prec ) = 0.89662E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9697
7.3627 3.7196 2.5381 2.3350 1.6636 1.0688 1.0688 1.1008 1.1008 0.9745
0.9745 0.8816 0.8170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.79602016
-Hartree energ DENC = -3007.16827174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42897570
PAW double counting = 5716.98380622 -5655.47584321
entropy T*S EENTRO = 0.01456259
eigenvalues EBANDS = -563.35564001
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.14123910 eV
energy without entropy = -91.15580169 energy(sigma->0) = -91.14609330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.6423889E-04 (-0.1910816E-05)
number of electron 49.9999898 magnetization
augmentation part 2.0478199 magnetization
Broyden mixing:
rms(total) = 0.35017E-03 rms(broyden)= 0.34969E-03
rms(prec ) = 0.50399E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9786
7.5493 4.0996 2.4752 2.4752 1.7373 1.0695 1.0695 1.1703 1.1703 1.0604
1.0604 0.8571 0.9533 0.9533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.79602016
-Hartree energ DENC = -3007.14474689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42761885
PAW double counting = 5716.33686799 -5654.82860921
entropy T*S EENTRO = 0.01455965
eigenvalues EBANDS = -563.37816508
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.14130334 eV
energy without entropy = -91.15586299 energy(sigma->0) = -91.14615656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.5898578E-04 (-0.5643539E-06)
number of electron 49.9999898 magnetization
augmentation part 2.0478016 magnetization
Broyden mixing:
rms(total) = 0.17923E-03 rms(broyden)= 0.17908E-03
rms(prec ) = 0.27285E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0052
7.7534 4.4675 2.6049 2.6049 1.8545 1.6314 1.0658 1.0658 1.1093 1.1093
1.0517 1.0517 0.8951 0.9059 0.9059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.79602016
-Hartree energ DENC = -3007.14458474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42785932
PAW double counting = 5716.59260711 -5655.08434871
entropy T*S EENTRO = 0.01455552
eigenvalues EBANDS = -563.37862218
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.14136232 eV
energy without entropy = -91.15591784 energy(sigma->0) = -91.14621416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.2553430E-04 (-0.3209960E-06)
number of electron 49.9999898 magnetization
augmentation part 2.0477765 magnetization
Broyden mixing:
rms(total) = 0.16366E-03 rms(broyden)= 0.16358E-03
rms(prec ) = 0.21817E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9766
7.7948 4.6198 2.6498 2.6498 1.9206 1.6628 1.0746 1.0746 1.2138 1.2138
1.0998 1.0998 0.9340 0.9340 0.8823 0.8019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.79602016
-Hartree energ DENC = -3007.14766558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42819280
PAW double counting = 5716.66994797 -5655.16167187
entropy T*S EENTRO = 0.01454994
eigenvalues EBANDS = -563.37591247
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.14138786 eV
energy without entropy = -91.15593780 energy(sigma->0) = -91.14623784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 514
total energy-change (2. order) :-0.5768825E-05 (-0.1012436E-06)
number of electron 49.9999898 magnetization
augmentation part 2.0477765 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.79602016
-Hartree energ DENC = -3007.14780434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42820090
PAW double counting = 5716.61071701 -5655.10242264
entropy T*S EENTRO = 0.01455220
eigenvalues EBANDS = -563.37580810
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.14139363 eV
energy without entropy = -91.15594582 energy(sigma->0) = -91.14624436
--------------------------------------------------------------------------------------------------------
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 -79.6758 2 -79.7222 3 -79.7961 4 -79.4661 5 -93.0726
6 -93.1275 7 -93.2920 8 -93.2407 9 -39.6100 10 -39.6162
11 -39.7026 12 -39.6677 13 -39.9233 14 -39.8996 15 -40.1484
16 -39.6649 17 -39.5798 18 -40.1600
E-fermi : -5.6676 XC(G=0): -2.6083 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2608 2.00000
2 -23.8327 2.00000
3 -23.5432 2.00000
4 -23.0275 2.00000
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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
13.678 -16.759 -0.041 -0.019 -0.001 0.051 0.024 0.001
-16.759 20.565 0.052 0.024 0.001 -0.065 -0.030 -0.001
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-0.019 0.024 0.014 -10.252 0.067 -0.018 12.664 -0.089
-0.001 0.001 -0.036 0.067 -10.340 0.048 -0.089 12.782
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0.024 -0.030 -0.018 12.664 -0.089 0.024 -15.563 0.120
0.001 -0.001 0.048 -0.089 12.782 -0.065 0.120 -15.721
total augmentation occupancy for first ion, spin component: 1
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0.001 0.000 0.049 -0.091 0.411 0.014 -0.025 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 70.81343 1222.93853 -256.95805 -84.49434 -55.72678 -727.23179
Hartree 783.48756 1673.70226 549.96014 -56.57419 -42.24552 -472.90833
E(xc) -204.16650 -203.60343 -204.25390 -0.06650 -0.17870 -0.70827
Local -1434.85387 -3455.83100 -879.21662 138.66151 95.01902 1176.16456
n-local 14.74291 14.43122 15.26585 0.11579 1.52823 1.16383
augment 7.60337 6.95361 7.78597 0.13150 -0.04550 0.81000
Kinetic 749.83466 731.29896 753.72868 1.87450 3.58900 25.90815
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.0053765 -2.5767920 -6.1548763 -0.3517332 1.9397405 3.1981548
in kB -8.0195008 -4.1284777 -9.8612033 -0.5635389 3.1078082 5.1240111
external PRESSURE = -7.3363939 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
-----------------------------------------------------------------------------------------------
-.327E+02 0.184E+03 0.552E+02 0.324E+02 -.201E+03 -.630E+02 0.368E-01 0.165E+02 0.787E+01 0.550E-04 0.116E-03 -.639E-04
-.116E+03 -.409E+02 0.164E+03 0.120E+03 0.415E+02 -.183E+03 -.418E+01 -.840E+00 0.193E+02 0.345E-03 0.230E-03 -.607E-03
0.707E+02 0.463E+02 -.184E+03 -.658E+02 -.490E+02 0.202E+03 -.498E+01 0.358E+01 -.174E+02 -.118E-03 -.132E-03 0.190E-03
0.877E+02 -.157E+03 0.208E+02 -.986E+02 0.170E+03 -.280E+02 0.116E+02 -.126E+02 0.685E+01 -.678E-04 0.584E-03 -.992E-04
0.109E+03 0.144E+03 -.243E+02 -.112E+03 -.146E+03 0.250E+02 0.288E+01 0.130E+01 -.109E+01 -.579E-03 -.189E-03 0.360E-03
-.167E+03 0.755E+02 0.400E+02 0.170E+03 -.771E+02 -.397E+02 -.308E+01 0.188E+01 -.442E+00 0.484E-03 0.676E-03 -.385E-03
0.108E+03 -.910E+02 -.123E+03 -.110E+03 0.919E+02 0.126E+03 0.287E+01 -.802E+00 -.407E+01 0.112E-03 0.432E-03 -.258E-03
-.591E+02 -.144E+03 0.572E+02 0.644E+02 0.148E+03 -.577E+02 -.619E+01 -.339E+01 0.116E+01 -.216E-03 -.217E-03 0.817E-04
0.692E+01 0.402E+02 -.337E+02 -.674E+01 -.427E+02 0.359E+02 -.168E+00 0.242E+01 -.212E+01 -.636E-04 -.992E-04 0.510E-04
0.456E+02 0.178E+02 0.244E+02 -.482E+02 -.181E+02 -.264E+02 0.251E+01 0.281E+00 0.193E+01 -.819E-04 -.324E-04 0.204E-04
-.293E+02 0.264E+02 0.390E+02 0.305E+02 -.280E+02 -.417E+02 -.116E+01 0.155E+01 0.260E+01 0.725E-04 -.807E-05 -.107E-03
-.457E+02 0.693E+01 -.280E+02 0.479E+02 -.676E+01 0.304E+02 -.213E+01 -.170E+00 -.234E+01 0.930E-04 0.579E-04 0.317E-04
0.511E+02 -.131E+02 -.854E+01 -.545E+02 0.135E+02 0.821E+01 0.323E+01 -.325E+00 0.300E+00 -.788E-04 0.277E-04 0.257E-04
-.514E+01 -.239E+02 -.482E+02 0.640E+01 0.253E+02 0.511E+02 -.124E+01 -.124E+01 -.277E+01 0.298E-04 0.822E-04 0.708E-04
0.485E+01 -.110E+02 0.275E+02 -.405E+01 0.126E+02 -.306E+02 -.104E+01 -.196E+01 0.404E+01 0.500E-04 -.638E-05 0.493E-05
-.301E+01 -.312E+02 0.416E+02 0.243E+01 0.326E+02 -.439E+02 0.133E+00 -.163E+01 0.262E+01 0.237E-04 0.334E-04 -.562E-04
-.390E+02 -.326E+02 -.191E+02 0.414E+02 0.341E+02 0.212E+02 -.218E+01 -.151E+01 -.185E+01 -.195E-04 0.139E-04 0.154E-04
0.158E+02 -.794E+00 -.113E+02 -.166E+02 -.771E+00 0.144E+02 0.106E+01 0.200E+01 -.403E+01 0.468E-04 -.201E-04 0.445E-04
-----------------------------------------------------------------------------------------------
0.202E+01 -.508E+01 -.106E+02 0.000E+00 -.360E-13 -.409E-13 -.203E+01 0.504E+01 0.106E+02 0.874E-04 0.155E-02 -.680E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72259 2.15120 4.96471 -0.253043 -0.113209 0.120568
5.64541 4.49866 3.97552 -0.186107 -0.219949 0.209077
3.26626 3.54496 6.74720 -0.095995 0.846368 0.453789
3.65049 5.89463 5.40881 0.664154 -0.477092 -0.295018
3.36225 2.17318 5.89499 0.140193 -0.668599 -0.396950
6.04196 2.96154 4.44942 0.022247 0.305600 -0.142411
2.91157 5.15742 6.74160 0.870760 0.087944 -1.254791
5.07615 5.96370 4.45495 -0.872441 0.203215 0.628936
3.43832 1.05825 6.86811 0.012529 -0.079101 0.007431
2.18604 2.04793 4.99410 -0.030851 -0.008860 -0.040805
6.57743 2.25528 3.26281 0.025544 -0.007757 -0.041713
7.03925 3.04407 5.54940 0.050007 0.006708 0.047788
1.44962 5.31513 6.60964 -0.144845 0.134997 -0.034492
3.46037 5.72112 7.98915 0.026489 0.123757 0.149841
3.20989 8.93801 4.11427 -0.235401 -0.387312 0.879188
4.95719 6.75987 3.18079 -0.451445 -0.226481 0.365825
6.07456 6.63754 5.30471 0.234305 0.043065 0.233435
3.03152 8.60268 4.80040 0.223901 0.436706 -0.889698
-----------------------------------------------------------------------------------
total drift: -0.012424 -0.037665 0.004434
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.1413936264 eV
energy without entropy= -91.1559458222 energy(sigma->0) = -91.14624436
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.979 0.005 4.219
2 1.237 2.965 0.005 4.208
3 1.236 2.983 0.005 4.224
4 1.235 2.926 0.004 4.165
5 0.674 0.968 0.317 1.958
6 0.672 0.958 0.306 1.936
7 0.673 0.936 0.284 1.893
8 0.668 0.923 0.278 1.869
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.154
15 0.151 0.001 0.000 0.152
16 0.149 0.001 0.000 0.150
17 0.154 0.001 0.000 0.155
18 0.150 0.001 0.000 0.152
--------------------------------------------------
tot 9.15 15.64 1.20 26.00
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.435
User time (sec): 158.611
System time (sec): 0.824
Elapsed time (sec): 159.547
Maximum memory used (kb): 890872.
Average memory used (kb): N/A
Minor page faults: 159443
Major page faults: 0
Voluntary context switches: 2304