iterations/neb0_image01_iter207_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 06:09:07
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 0.464 0.257 0.478- 6 1.64 5 1.64
2 0.556 0.477 0.351- 6 1.64 8 1.65
3 0.323 0.374 0.677- 5 1.64 7 1.65
4 0.269 0.638 0.627- 18 0.97 7 1.65
5 0.327 0.251 0.569- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.597 0.337 0.426- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.255 0.513 0.733- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.539 0.640 0.361- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.329 0.123 0.644- 5 1.49
10 0.210 0.259 0.477- 5 1.49
11 0.666 0.250 0.328- 6 1.48
12 0.684 0.369 0.543- 6 1.49
13 0.108 0.494 0.751- 7 1.49
14 0.324 0.542 0.862- 7 1.49
15 0.403 0.679 0.313- 8 1.49
16 0.643 0.707 0.277- 8 1.49
17 0.555 0.685 0.503- 8 1.50
18 0.357 0.676 0.611- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.463700860 0.256844270 0.477941720
0.556432590 0.476908260 0.350757360
0.323395010 0.374321020 0.676661830
0.269228580 0.638130290 0.627001860
0.327316190 0.250984670 0.568646570
0.596890810 0.337049040 0.426441710
0.254719870 0.512779710 0.733492440
0.539221060 0.640336360 0.360633560
0.328901180 0.123129800 0.644193180
0.210127920 0.259453260 0.477131810
0.665542940 0.250355830 0.327800520
0.683745520 0.368799360 0.543172800
0.108361640 0.494253170 0.750717040
0.323895940 0.542062560 0.861824290
0.403409290 0.678720040 0.313250180
0.643043530 0.707352030 0.277403960
0.554766370 0.685047540 0.503231030
0.357386610 0.675990590 0.610756020
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)
0.46370086 0.25684427 0.47794172
0.55643259 0.47690826 0.35075736
0.32339501 0.37432102 0.67666183
0.26922858 0.63813029 0.62700186
0.32731619 0.25098467 0.56864657
0.59689081 0.33704904 0.42644171
0.25471987 0.51277971 0.73349244
0.53922106 0.64033636 0.36063356
0.32890118 0.12312980 0.64419318
0.21012792 0.25945326 0.47713181
0.66554294 0.25035583 0.32780052
0.68374552 0.36879936 0.54317280
0.10836164 0.49425317 0.75071704
0.32389594 0.54206256 0.86182429
0.40340929 0.67872004 0.31325018
0.64304353 0.70735203 0.27740396
0.55476637 0.68504754 0.50323103
0.35738661 0.67599059 0.61075602
position of ions in cartesian coordinates (Angst):
4.63700860 2.56844270 4.77941720
5.56432590 4.76908260 3.50757360
3.23395010 3.74321020 6.76661830
2.69228580 6.38130290 6.27001860
3.27316190 2.50984670 5.68646570
5.96890810 3.37049040 4.26441710
2.54719870 5.12779710 7.33492440
5.39221060 6.40336360 3.60633560
3.28901180 1.23129800 6.44193180
2.10127920 2.59453260 4.77131810
6.65542940 2.50355830 3.27800520
6.83745520 3.68799360 5.43172800
1.08361640 4.94253170 7.50717040
3.23895940 5.42062560 8.61824290
4.03409290 6.78720040 3.13250180
6.43043530 7.07352030 2.77403960
5.54766370 6.85047540 5.03231030
3.57386610 6.75990590 6.10756020
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1338
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3657353E+03 (-0.1429998E+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 = 837.45225938
-Hartree energ DENC = -2631.75333612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85997179
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00139053
eigenvalues EBANDS = -272.54985315
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.73525042 eV
energy without entropy = 365.73385989 energy(sigma->0) = 365.73478691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3625082E+03 (-0.3494927E+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 = 837.45225938
-Hartree energ DENC = -2631.75333612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85997179
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00204713
eigenvalues EBANDS = -635.05870953
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.22705064 eV
energy without entropy = 3.22500351 energy(sigma->0) = 3.22636826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9866331E+02 (-0.9831892E+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 = 837.45225938
-Hartree energ DENC = -2631.75333612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85997179
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02105236
eigenvalues EBANDS = -733.74102366
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.43625826 eV
energy without entropy = -95.45731062 energy(sigma->0) = -95.44327571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4797112E+01 (-0.4785401E+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 = 837.45225938
-Hartree energ DENC = -2631.75333612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85997179
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03115403
eigenvalues EBANDS = -738.54823729
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23337021 eV
energy without entropy = -100.26452425 energy(sigma->0) = -100.24375489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9567603E-01 (-0.9562643E-01)
number of electron 49.9999930 magnetization
augmentation part 2.6719552 magnetization
Broyden mixing:
rms(total) = 0.22235E+01 rms(broyden)= 0.22224E+01
rms(prec ) = 0.27332E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.45225938
-Hartree energ DENC = -2631.75333612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85997179
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03071276
eigenvalues EBANDS = -738.64347204
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32904624 eV
energy without entropy = -100.35975900 energy(sigma->0) = -100.33928383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8633968E+01 (-0.3090846E+01)
number of electron 49.9999939 magnetization
augmentation part 2.1093216 magnetization
Broyden mixing:
rms(total) = 0.11682E+01 rms(broyden)= 0.11678E+01
rms(prec ) = 0.13005E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1697
1.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.45225938
-Hartree energ DENC = -2734.69411071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63304383
PAW double counting = 3108.20359926 -3046.61849019
entropy T*S EENTRO = 0.02445300
eigenvalues EBANDS = -632.33098355
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69507779 eV
energy without entropy = -91.71953079 energy(sigma->0) = -91.70322879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8078755E+00 (-0.1831495E+00)
number of electron 49.9999940 magnetization
augmentation part 2.0223399 magnetization
Broyden mixing:
rms(total) = 0.48404E+00 rms(broyden)= 0.48397E+00
rms(prec ) = 0.58901E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2650
1.1412 1.3887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.45225938
-Hartree energ DENC = -2760.86990362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72929758
PAW double counting = 4737.74404584 -4676.27074227
entropy T*S EENTRO = 0.02225171
eigenvalues EBANDS = -607.32956208
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88720225 eV
energy without entropy = -90.90945397 energy(sigma->0) = -90.89461949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3759886E+00 (-0.5533195E-01)
number of electron 49.9999940 magnetization
augmentation part 2.0454093 magnetization
Broyden mixing:
rms(total) = 0.16700E+00 rms(broyden)= 0.16698E+00
rms(prec ) = 0.22611E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4691
2.2031 1.1020 1.1020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.45225938
-Hartree energ DENC = -2775.71970557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96870435
PAW double counting = 5457.59090383 -5396.11940166
entropy T*S EENTRO = 0.01986585
eigenvalues EBANDS = -593.33899100
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51121363 eV
energy without entropy = -90.53107948 energy(sigma->0) = -90.51783558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8223921E-01 (-0.1328951E-01)
number of electron 49.9999940 magnetization
augmentation part 2.0487914 magnetization
Broyden mixing:
rms(total) = 0.42282E-01 rms(broyden)= 0.42260E-01
rms(prec ) = 0.83291E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5341
2.3897 1.1097 1.1097 1.5273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.45225938
-Hartree energ DENC = -2791.48637078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99259101
PAW double counting = 5765.10064188 -5703.68477746
entropy T*S EENTRO = 0.01880684
eigenvalues EBANDS = -578.45727648
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42897442 eV
energy without entropy = -90.44778126 energy(sigma->0) = -90.43524337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4497890E-02 (-0.4717756E-02)
number of electron 49.9999941 magnetization
augmentation part 2.0376718 magnetization
Broyden mixing:
rms(total) = 0.32232E-01 rms(broyden)= 0.32218E-01
rms(prec ) = 0.53731E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5511
2.2858 2.2858 0.9245 1.1296 1.1296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.45225938
-Hartree energ DENC = -2800.19727650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36577297
PAW double counting = 5803.00589316 -5741.60523441
entropy T*S EENTRO = 0.01814240
eigenvalues EBANDS = -570.09918472
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42447653 eV
energy without entropy = -90.44261893 energy(sigma->0) = -90.43052400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4073256E-02 (-0.7825075E-03)
number of electron 49.9999941 magnetization
augmentation part 2.0411655 magnetization
Broyden mixing:
rms(total) = 0.12089E-01 rms(broyden)= 0.12087E-01
rms(prec ) = 0.30512E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5511
2.6623 1.9586 1.0054 1.2344 1.2231 1.2231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.45225938
-Hartree energ DENC = -2800.81243779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29443915
PAW double counting = 5745.33314170 -5683.89702158
entropy T*S EENTRO = 0.01780813
eigenvalues EBANDS = -569.45188997
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42854979 eV
energy without entropy = -90.44635791 energy(sigma->0) = -90.43448583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3398427E-02 (-0.6561737E-03)
number of electron 49.9999940 magnetization
augmentation part 2.0449957 magnetization
Broyden mixing:
rms(total) = 0.13257E-01 rms(broyden)= 0.13248E-01
rms(prec ) = 0.23101E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5083
2.6031 2.6031 0.9521 1.1242 1.1242 1.0755 1.0755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.45225938
-Hartree energ DENC = -2803.28368215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37326806
PAW double counting = 5748.19910394 -5686.75279813
entropy T*S EENTRO = 0.01738968
eigenvalues EBANDS = -567.07264017
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43194821 eV
energy without entropy = -90.44933789 energy(sigma->0) = -90.43774477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.2417688E-02 (-0.1643691E-03)
number of electron 49.9999941 magnetization
augmentation part 2.0429543 magnetization
Broyden mixing:
rms(total) = 0.74881E-02 rms(broyden)= 0.74862E-02
rms(prec ) = 0.14519E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6302
3.2340 2.5711 1.9303 0.9271 1.0875 1.0875 1.1022 1.1022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.45225938
-Hartree energ DENC = -2804.23579891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37069044
PAW double counting = 5733.46077397 -5672.01350852
entropy T*S EENTRO = 0.01731921
eigenvalues EBANDS = -566.12125266
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43436590 eV
energy without entropy = -90.45168511 energy(sigma->0) = -90.44013897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3183563E-02 (-0.1466968E-03)
number of electron 49.9999941 magnetization
augmentation part 2.0415853 magnetization
Broyden mixing:
rms(total) = 0.68865E-02 rms(broyden)= 0.68833E-02
rms(prec ) = 0.10111E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7028
4.3409 2.4191 2.4191 1.1512 1.1512 1.0546 0.8815 0.9537 0.9537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.45225938
-Hartree energ DENC = -2805.65418509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40469806
PAW double counting = 5741.88407813 -5680.43675775
entropy T*S EENTRO = 0.01712588
eigenvalues EBANDS = -564.73991926
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43754946 eV
energy without entropy = -90.45467534 energy(sigma->0) = -90.44325809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1612557E-02 (-0.2988295E-04)
number of electron 49.9999941 magnetization
augmentation part 2.0407436 magnetization
Broyden mixing:
rms(total) = 0.55032E-02 rms(broyden)= 0.55024E-02
rms(prec ) = 0.77967E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7223
4.8651 2.5006 2.5006 1.0652 1.0652 1.1634 1.1097 1.1097 0.9218 0.9218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.45225938
-Hartree energ DENC = -2806.15792115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41893098
PAW double counting = 5745.25560689 -5683.81043452
entropy T*S EENTRO = 0.01701805
eigenvalues EBANDS = -564.24977285
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43916202 eV
energy without entropy = -90.45618007 energy(sigma->0) = -90.44483471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1384993E-02 (-0.1086153E-03)
number of electron 49.9999941 magnetization
augmentation part 2.0429769 magnetization
Broyden mixing:
rms(total) = 0.38101E-02 rms(broyden)= 0.38040E-02
rms(prec ) = 0.53340E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8410
5.9316 2.8568 2.5783 1.7887 1.0254 1.0254 1.1141 1.1141 0.9759 0.9759
0.8654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.45225938
-Hartree energ DENC = -2806.06133041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40332428
PAW double counting = 5739.00740115 -5677.55784625
entropy T*S EENTRO = 0.01700454
eigenvalues EBANDS = -564.33651090
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44054701 eV
energy without entropy = -90.45755155 energy(sigma->0) = -90.44621519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.8133140E-03 (-0.1418063E-04)
number of electron 49.9999941 magnetization
augmentation part 2.0429378 magnetization
Broyden mixing:
rms(total) = 0.33371E-02 rms(broyden)= 0.33369E-02
rms(prec ) = 0.41651E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8696
6.4585 3.0714 2.3303 2.3303 1.0297 1.0297 1.1338 1.1338 1.0180 1.0180
0.9997 0.8825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.45225938
-Hartree energ DENC = -2806.11309644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40134889
PAW double counting = 5739.84129450 -5678.39254712
entropy T*S EENTRO = 0.01702225
eigenvalues EBANDS = -564.28279298
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44136033 eV
energy without entropy = -90.45838257 energy(sigma->0) = -90.44703441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3278960E-03 (-0.8654470E-05)
number of electron 49.9999941 magnetization
augmentation part 2.0428578 magnetization
Broyden mixing:
rms(total) = 0.18016E-02 rms(broyden)= 0.18010E-02
rms(prec ) = 0.22965E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9476
6.9852 3.5609 2.4892 2.3411 1.7721 1.0623 1.0623 1.1344 1.1344 1.0046
1.0046 0.8839 0.8839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.45225938
-Hartree energ DENC = -2806.06222941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39687651
PAW double counting = 5740.45529993 -5679.00578328
entropy T*S EENTRO = 0.01700086
eigenvalues EBANDS = -564.33026342
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44168822 eV
energy without entropy = -90.45868909 energy(sigma->0) = -90.44735518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.1753516E-03 (-0.9368876E-05)
number of electron 49.9999941 magnetization
augmentation part 2.0420582 magnetization
Broyden mixing:
rms(total) = 0.98564E-03 rms(broyden)= 0.98376E-03
rms(prec ) = 0.12296E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9289
7.2259 4.0413 2.6416 2.1316 1.8307 1.0501 1.0501 1.1112 1.1112 1.1020
1.1020 0.9817 0.8443 0.7809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.45225938
-Hartree energ DENC = -2806.13440567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40211690
PAW double counting = 5744.51471285 -5683.06644997
entropy T*S EENTRO = 0.01698911
eigenvalues EBANDS = -564.26223737
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44186358 eV
energy without entropy = -90.45885269 energy(sigma->0) = -90.44752661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2837989E-04 (-0.8347364E-06)
number of electron 49.9999941 magnetization
augmentation part 2.0420790 magnetization
Broyden mixing:
rms(total) = 0.98253E-03 rms(broyden)= 0.98243E-03
rms(prec ) = 0.11893E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9183
7.3922 4.0420 2.6128 2.1459 2.1459 1.0880 1.0880 1.1509 1.1509 1.2061
1.2061 0.9987 0.8902 0.8287 0.8287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.45225938
-Hartree energ DENC = -2806.12397112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40156945
PAW double counting = 5743.96547040 -5682.51717193
entropy T*S EENTRO = 0.01700074
eigenvalues EBANDS = -564.27220007
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44189196 eV
energy without entropy = -90.45889269 energy(sigma->0) = -90.44755887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.3799115E-04 (-0.7521835E-06)
number of electron 49.9999941 magnetization
augmentation part 2.0421409 magnetization
Broyden mixing:
rms(total) = 0.67964E-03 rms(broyden)= 0.67955E-03
rms(prec ) = 0.85886E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9129
7.5173 4.2567 2.6797 2.6797 2.0821 1.0846 1.0846 1.0709 1.0709 1.3131
1.1402 1.1402 0.9065 0.8903 0.8903 0.7997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.45225938
-Hartree energ DENC = -2806.11492725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40136236
PAW double counting = 5742.68241421 -5681.23414300
entropy T*S EENTRO = 0.01701117
eigenvalues EBANDS = -564.28105802
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44192995 eV
energy without entropy = -90.45894112 energy(sigma->0) = -90.44760034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.9840429E-05 (-0.5443393E-06)
number of electron 49.9999941 magnetization
augmentation part 2.0421409 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.45225938
-Hartree energ DENC = -2806.10183684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40062135
PAW double counting = 5742.17287305 -5680.72440029
entropy T*S EENTRO = 0.01700198
eigenvalues EBANDS = -564.29360961
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44193979 eV
energy without entropy = -90.45894176 energy(sigma->0) = -90.44760711
--------------------------------------------------------------------------------------------------------
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 -79.7087 2 -79.7485 3 -79.6598 4 -79.6037 5 -93.1063
6 -93.1229 7 -92.9554 8 -92.9146 9 -39.6432 10 -39.6357
11 -39.6715 12 -39.6515 13 -39.6194 14 -39.5659 15 -39.8108
16 -39.8514 17 -39.9683 18 -43.8698
E-fermi : -5.8137 XC(G=0): -2.6573 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2069 2.00000
2 -24.0208 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.767 20.574 0.046 0.024 -0.002 -0.058 -0.031 0.002
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-0.019 0.024 0.016 -10.259 0.066 -0.021 12.674 -0.088
0.001 -0.002 -0.039 0.066 -10.348 0.052 -0.088 12.793
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total augmentation occupancy for first ion, spin component: 1
3.022 0.579 0.126 0.065 -0.005 0.051 0.026 -0.002
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-0.002 -0.001 0.054 -0.091 0.413 0.015 -0.025 0.078
------------------------ 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 -7.54968 862.08734 -17.08742 -44.88204 -72.33410 -603.49627
Hartree 719.32920 1316.94015 769.82242 -48.05092 -37.62711 -425.95123
E(xc) -204.12864 -203.62543 -204.41615 0.06197 -0.07329 -0.37663
Local -1285.19439 -2737.90331 -1346.36347 99.49004 105.34611 1013.22394
n-local 17.05632 16.50148 16.10606 0.37431 -0.66717 -0.29610
augment 6.83071 6.78252 8.13187 -0.48881 0.31839 0.67689
Kinetic 743.11688 728.88176 763.29017 -6.48760 4.99615 16.21608
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0065360 -2.8024376 -2.9834633 0.0169509 -0.0410133 -0.0033232
in kB -4.8170039 -4.4900019 -4.7800373 0.0271584 -0.0657106 -0.0053243
external PRESSURE = -4.6956810 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
-----------------------------------------------------------------------------------------------
-.270E+02 0.165E+03 0.559E+02 0.276E+02 -.180E+03 -.637E+02 -.565E+00 0.148E+02 0.781E+01 -.157E-03 -.445E-03 0.178E-03
-.535E+02 -.354E+02 0.143E+03 0.491E+02 0.302E+02 -.160E+03 0.443E+01 0.529E+01 0.172E+02 0.402E-03 -.788E-04 -.107E-02
0.132E+02 0.578E+02 -.133E+03 -.732E+00 -.603E+02 0.144E+03 -.125E+02 0.245E+01 -.107E+02 0.518E-04 -.201E-03 0.419E-03
0.102E+03 -.164E+03 0.252E+02 -.136E+03 0.173E+03 -.395E+02 0.338E+02 -.916E+01 0.143E+02 -.958E-03 0.741E-03 0.256E-03
0.107E+03 0.135E+03 0.918E+00 -.110E+03 -.137E+03 -.117E+01 0.283E+01 0.238E+01 0.252E+00 -.369E-03 -.289E-03 0.406E-03
-.156E+03 0.661E+02 0.153E+02 0.160E+03 -.671E+02 -.147E+02 -.371E+01 0.100E+01 -.684E+00 0.444E-04 0.101E-02 -.650E-03
0.846E+02 -.302E+02 -.142E+03 -.860E+02 0.316E+02 0.145E+03 0.143E+01 -.144E+01 -.263E+01 -.175E-03 0.819E-03 -.297E-03
-.202E+02 -.144E+03 0.393E+02 0.197E+02 0.147E+03 -.393E+02 0.546E+00 -.315E+01 0.837E-01 0.223E-03 -.940E-03 -.317E-03
0.831E+01 0.444E+02 -.231E+02 -.828E+01 -.472E+02 0.248E+02 -.329E-01 0.275E+01 -.163E+01 -.714E-04 -.142E-03 0.985E-04
0.441E+02 0.133E+02 0.276E+02 -.466E+02 -.132E+02 -.295E+02 0.248E+01 -.174E+00 0.195E+01 -.101E-03 -.436E-04 0.509E-04
-.322E+02 0.304E+02 0.308E+02 0.337E+02 -.323E+02 -.330E+02 -.149E+01 0.189E+01 0.215E+01 0.674E-04 -.603E-04 -.141E-03
-.418E+02 -.497E+00 -.307E+02 0.436E+02 0.116E+01 0.332E+02 -.184E+01 -.658E+00 -.247E+01 0.996E-04 0.371E-04 0.110E-03
0.482E+02 0.147E+01 -.185E+02 -.514E+02 -.185E+01 0.188E+02 0.316E+01 0.383E+00 -.377E+00 -.916E-04 0.462E-04 0.333E-04
-.103E+02 -.125E+02 -.461E+02 0.118E+02 0.131E+02 0.489E+02 -.147E+01 -.615E+00 -.274E+01 0.160E-04 0.822E-04 0.932E-04
0.289E+02 -.237E+02 0.234E+02 -.318E+02 0.245E+02 -.244E+02 0.288E+01 -.805E+00 0.100E+01 -.426E-04 0.319E-04 -.713E-04
-.278E+02 -.269E+02 0.244E+02 0.300E+02 0.283E+02 -.261E+02 -.218E+01 -.141E+01 0.176E+01 0.584E-04 0.457E-04 -.111E-03
-.173E+02 -.285E+02 -.248E+02 0.177E+02 0.294E+02 0.276E+02 -.393E+00 -.903E+00 -.280E+01 0.160E-04 0.742E-04 0.106E-03
-.709E+02 -.563E+02 0.978E+01 0.782E+02 0.596E+02 -.113E+02 -.732E+01 -.337E+01 0.154E+01 -.672E-03 -.159E-03 0.177E-03
-----------------------------------------------------------------------------------------------
-.201E+02 -.931E+01 -.240E+02 -.711E-13 -.711E-13 0.249E-13 0.201E+02 0.931E+01 0.240E+02 -.166E-02 0.528E-03 -.733E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.63701 2.56844 4.77942 0.013671 0.001275 -0.008469
5.56433 4.76908 3.50757 -0.007848 0.055704 -0.024707
3.23395 3.74321 6.76662 0.009013 -0.023295 0.004905
2.69229 6.38130 6.27002 0.038226 0.044348 -0.034720
3.27316 2.50985 5.68647 -0.034546 -0.012044 0.005864
5.96891 3.37049 4.26442 0.029702 -0.008973 0.000096
2.54720 5.12780 7.33492 0.009190 -0.010890 0.000994
5.39221 6.40336 3.60634 -0.025023 -0.003400 -0.005303
3.28901 1.23130 6.44193 0.001297 -0.025634 0.009903
2.10128 2.59453 4.77132 -0.019524 0.004279 0.000987
6.65543 2.50356 3.27801 0.005611 -0.026417 -0.025565
6.83746 3.68799 5.43173 0.010778 0.009647 0.037326
1.08362 4.94253 7.50717 -0.003630 -0.000007 -0.022173
3.23896 5.42063 8.61824 0.014971 0.016166 0.031466
4.03409 6.78720 3.13250 -0.005819 -0.003795 -0.014595
6.43044 7.07352 2.77404 0.013439 -0.003706 0.018460
5.54766 6.85048 5.03231 -0.007485 0.004392 -0.005500
3.57387 6.75991 6.10756 -0.042023 -0.017651 0.031031
-----------------------------------------------------------------------------------
total drift: 0.016603 -0.003522 -0.003088
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4419397869 eV
energy without entropy= -90.4589417642 energy(sigma->0) = -90.44760711
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.980 0.005 4.219
2 1.234 2.975 0.005 4.213
3 1.235 2.976 0.005 4.216
4 1.245 2.945 0.010 4.200
5 0.671 0.959 0.310 1.939
6 0.671 0.960 0.310 1.941
7 0.675 0.962 0.301 1.938
8 0.687 0.977 0.204 1.869
9 0.152 0.001 0.000 0.153
10 0.152 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 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.15 26.07
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 158.863
User time (sec): 158.131
System time (sec): 0.732
Elapsed time (sec): 158.916
Maximum memory used (kb): 894312.
Average memory used (kb): N/A
Minor page faults: 139005
Major page faults: 0
Voluntary context switches: 2734