./iterations/neb0_image06_iter227_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 07:05:26
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 0.475 0.229 0.487- 6 1.64 5 1.64
2 0.575 0.478 0.479- 6 1.63 8 1.63
3 0.295 0.352 0.651- 7 1.64 5 1.65
4 0.330 0.577 0.503- 7 1.66 8 1.73
5 0.331 0.216 0.565- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.608 0.320 0.461- 12 1.48 11 1.48 2 1.63 1 1.64
7 0.285 0.516 0.651- 14 1.48 13 1.49 3 1.64 4 1.66
8 0.489 0.613 0.448- 16 1.48 17 1.52 2 1.63 4 1.73
9 0.334 0.105 0.663- 5 1.48
10 0.225 0.194 0.462- 5 1.49
11 0.651 0.300 0.320- 6 1.48
12 0.713 0.292 0.561- 6 1.48
13 0.146 0.546 0.697- 7 1.49
14 0.383 0.576 0.744- 7 1.48
15 0.389 0.811 0.527-
16 0.470 0.650 0.306- 8 1.48
17 0.589 0.716 0.498- 8 1.52
18 0.321 0.781 0.505-
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)
0.475083600 0.228560710 0.487319300
0.575487580 0.478296230 0.479126640
0.294795570 0.351950900 0.651306170
0.329726070 0.576709970 0.503362360
0.330767920 0.216444180 0.564909400
0.608297030 0.320050940 0.460618760
0.284529920 0.516074680 0.651448230
0.489117110 0.613086850 0.447882960
0.334486780 0.105465130 0.663295550
0.225499370 0.194071800 0.462340260
0.651461070 0.299516710 0.320101200
0.713134580 0.292048990 0.561445270
0.145766610 0.546440900 0.697080860
0.383332020 0.575778540 0.743753170
0.388599010 0.811127170 0.527443610
0.469561430 0.649976560 0.305975040
0.589162540 0.715588410 0.498262720
0.321277710 0.781329260 0.505386640
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)
0.47508360 0.22856071 0.48731930
0.57548758 0.47829623 0.47912664
0.29479557 0.35195090 0.65130617
0.32972607 0.57670997 0.50336236
0.33076792 0.21644418 0.56490940
0.60829703 0.32005094 0.46061876
0.28452992 0.51607468 0.65144823
0.48911711 0.61308685 0.44788296
0.33448678 0.10546513 0.66329555
0.22549937 0.19407180 0.46234026
0.65146107 0.29951671 0.32010120
0.71313458 0.29204899 0.56144527
0.14576661 0.54644090 0.69708086
0.38333202 0.57577854 0.74375317
0.38859901 0.81112717 0.52744361
0.46956143 0.64997656 0.30597504
0.58916254 0.71558841 0.49826272
0.32127771 0.78132926 0.50538664
position of ions in cartesian coordinates (Angst):
4.75083600 2.28560710 4.87319300
5.75487580 4.78296230 4.79126640
2.94795570 3.51950900 6.51306170
3.29726070 5.76709970 5.03362360
3.30767920 2.16444180 5.64909400
6.08297030 3.20050940 4.60618760
2.84529920 5.16074680 6.51448230
4.89117110 6.13086850 4.47882960
3.34486780 1.05465130 6.63295550
2.25499370 1.94071800 4.62340260
6.51461070 2.99516710 3.20101200
7.13134580 2.92048990 5.61445270
1.45766610 5.46440900 6.97080860
3.83332020 5.75778540 7.43753170
3.88599010 8.11127170 5.27443610
4.69561430 6.49976560 3.05975040
5.89162540 7.15588410 4.98262720
3.21277710 7.81329260 5.05386640
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 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 : 640
total energy-change (2. order) : 0.3703323E+03 (-0.1434892E+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 = 1146.83736828
-Hartree energ DENC = -2938.98518674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.40346912
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00771184
eigenvalues EBANDS = -270.64046426
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.33229256 eV
energy without entropy = 370.34000440 energy(sigma->0) = 370.33486317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3667432E+03 (-0.3547160E+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 = 1146.83736828
-Hartree energ DENC = -2938.98518674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.40346912
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00147448
eigenvalues EBANDS = -637.39285642
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.58908672 eV
energy without entropy = 3.58761224 energy(sigma->0) = 3.58859523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9908517E+02 (-0.9873421E+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 = 1146.83736828
-Hartree energ DENC = -2938.98518674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.40346912
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01908949
eigenvalues EBANDS = -736.49564583
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.49608768 eV
energy without entropy = -95.51517717 energy(sigma->0) = -95.50245085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4774474E+01 (-0.4759812E+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 = 1146.83736828
-Hartree energ DENC = -2938.98518674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.40346912
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02635255
eigenvalues EBANDS = -741.27738314
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27056194 eV
energy without entropy = -100.29691449 energy(sigma->0) = -100.27934612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.9921093E-01 (-0.9916343E-01)
number of electron 49.9999958 magnetization
augmentation part 2.6869966 magnetization
Broyden mixing:
rms(total) = 0.22509E+01 rms(broyden)= 0.22500E+01
rms(prec ) = 0.27533E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.83736828
-Hartree energ DENC = -2938.98518674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.40346912
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02598042
eigenvalues EBANDS = -741.37622194
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.36977287 eV
energy without entropy = -100.39575328 energy(sigma->0) = -100.37843301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8556065E+01 (-0.3032451E+01)
number of electron 49.9999964 magnetization
augmentation part 2.1195848 magnetization
Broyden mixing:
rms(total) = 0.11790E+01 rms(broyden)= 0.11787E+01
rms(prec ) = 0.13107E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1882
1.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.83736828
-Hartree energ DENC = -3040.22572505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.11498075
PAW double counting = 3130.21713257 -3068.57477250
entropy T*S EENTRO = 0.01803357
eigenvalues EBANDS = -636.83587675
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81370792 eV
energy without entropy = -91.83174149 energy(sigma->0) = -91.81971911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8297514E+00 (-0.1755028E+00)
number of electron 49.9999965 magnetization
augmentation part 2.0299322 magnetization
Broyden mixing:
rms(total) = 0.48091E+00 rms(broyden)= 0.48085E+00
rms(prec ) = 0.58614E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2692
1.1224 1.4159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.83736828
-Hartree energ DENC = -3066.74430066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.22427205
PAW double counting = 4809.51777302 -4747.99124148
entropy T*S EENTRO = 0.01600698
eigenvalues EBANDS = -611.47898591
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.98395651 eV
energy without entropy = -90.99996350 energy(sigma->0) = -90.98929217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3767420E+00 (-0.5631756E-01)
number of electron 49.9999965 magnetization
augmentation part 2.0527983 magnetization
Broyden mixing:
rms(total) = 0.16624E+00 rms(broyden)= 0.16623E+00
rms(prec ) = 0.22738E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4658
2.1827 1.1073 1.1073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.83736828
-Hartree energ DENC = -3082.14573678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.45906875
PAW double counting = 5538.45787783 -5476.92779461
entropy T*S EENTRO = 0.01461581
eigenvalues EBANDS = -596.93776499
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.60721450 eV
energy without entropy = -90.62183032 energy(sigma->0) = -90.61208644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8878058E-01 (-0.1289668E-01)
number of electron 49.9999965 magnetization
augmentation part 2.0533812 magnetization
Broyden mixing:
rms(total) = 0.42868E-01 rms(broyden)= 0.42846E-01
rms(prec ) = 0.87286E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5259
2.3847 1.0877 1.0877 1.5437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.83736828
-Hartree energ DENC = -3098.52733870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46847828
PAW double counting = 5835.48929550 -5774.01563014
entropy T*S EENTRO = 0.01438334
eigenvalues EBANDS = -581.42014168
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51843393 eV
energy without entropy = -90.53281726 energy(sigma->0) = -90.52322837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1015795E-01 (-0.3613739E-02)
number of electron 49.9999965 magnetization
augmentation part 2.0448119 magnetization
Broyden mixing:
rms(total) = 0.28608E-01 rms(broyden)= 0.28598E-01
rms(prec ) = 0.54598E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6536
2.5048 2.5048 0.9582 1.1502 1.1502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.83736828
-Hartree energ DENC = -3107.45853400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81857047
PAW double counting = 5854.30693427 -5792.84424671
entropy T*S EENTRO = 0.01459450
eigenvalues EBANDS = -572.81811399
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50827598 eV
energy without entropy = -90.52287048 energy(sigma->0) = -90.51314081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 599
total energy-change (2. order) :-0.4135534E-02 (-0.9810476E-03)
number of electron 49.9999965 magnetization
augmentation part 2.0508346 magnetization
Broyden mixing:
rms(total) = 0.15247E-01 rms(broyden)= 0.15239E-01
rms(prec ) = 0.31132E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5884
2.7015 1.9046 1.6013 0.9861 1.1685 1.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.83736828
-Hartree energ DENC = -3110.21049561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78545489
PAW double counting = 5773.95165943 -5712.44684168
entropy T*S EENTRO = 0.01469961
eigenvalues EBANDS = -570.07940762
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51241151 eV
energy without entropy = -90.52711112 energy(sigma->0) = -90.51731138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2462916E-02 (-0.2873182E-03)
number of electron 49.9999965 magnetization
augmentation part 2.0482348 magnetization
Broyden mixing:
rms(total) = 0.82442E-02 rms(broyden)= 0.82413E-02
rms(prec ) = 0.19875E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7088
3.3433 2.4606 1.9835 1.1171 1.1171 0.9701 0.9701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.83736828
-Hartree energ DENC = -3112.92740820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89109455
PAW double counting = 5800.60999310 -5739.10939599
entropy T*S EENTRO = 0.01463877
eigenvalues EBANDS = -567.46631613
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51487443 eV
energy without entropy = -90.52951320 energy(sigma->0) = -90.51975402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.3882095E-02 (-0.1657828E-03)
number of electron 49.9999965 magnetization
augmentation part 2.0494789 magnetization
Broyden mixing:
rms(total) = 0.69081E-02 rms(broyden)= 0.69065E-02
rms(prec ) = 0.11915E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7290
3.5631 2.4021 2.4021 0.9397 1.1253 1.1253 1.1371 1.1371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.83736828
-Hartree energ DENC = -3114.51539929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88196256
PAW double counting = 5783.41853932 -5721.90517940
entropy T*S EENTRO = 0.01464225
eigenvalues EBANDS = -565.88584144
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51875652 eV
energy without entropy = -90.53339877 energy(sigma->0) = -90.52363727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.3448907E-02 (-0.1047941E-03)
number of electron 49.9999965 magnetization
augmentation part 2.0485746 magnetization
Broyden mixing:
rms(total) = 0.39244E-02 rms(broyden)= 0.39208E-02
rms(prec ) = 0.69210E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8614
5.2556 2.6724 2.2210 1.3763 0.9193 1.0989 1.0989 1.0553 1.0553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.83736828
-Hartree energ DENC = -3115.39450308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89959953
PAW double counting = 5792.51020366 -5731.00112483
entropy T*S EENTRO = 0.01470398
eigenvalues EBANDS = -565.02360417
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.52220543 eV
energy without entropy = -90.53690941 energy(sigma->0) = -90.52710676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) :-0.1790140E-02 (-0.2919068E-04)
number of electron 49.9999965 magnetization
augmentation part 2.0479684 magnetization
Broyden mixing:
rms(total) = 0.36743E-02 rms(broyden)= 0.36735E-02
rms(prec ) = 0.53776E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9148
5.9460 2.7450 2.3289 1.8626 0.9602 0.9602 1.1070 1.1070 1.0656 1.0656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.83736828
-Hartree energ DENC = -3115.67485161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90122360
PAW double counting = 5795.35320805 -5733.84526007
entropy T*S EENTRO = 0.01468200
eigenvalues EBANDS = -564.74551701
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.52399557 eV
energy without entropy = -90.53867757 energy(sigma->0) = -90.52888957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 695
total energy-change (2. order) :-0.1602623E-02 (-0.3707484E-04)
number of electron 49.9999965 magnetization
augmentation part 2.0482826 magnetization
Broyden mixing:
rms(total) = 0.17463E-02 rms(broyden)= 0.17438E-02
rms(prec ) = 0.27117E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0189
6.8334 3.2409 2.5822 1.9880 1.2952 1.1360 1.1360 0.9557 0.9098 1.0653
1.0653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.83736828
-Hartree energ DENC = -3115.69927468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89545847
PAW double counting = 5793.66994651 -5732.16141237
entropy T*S EENTRO = 0.01465071
eigenvalues EBANDS = -564.71748630
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.52559819 eV
energy without entropy = -90.54024890 energy(sigma->0) = -90.53048176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.7085017E-03 (-0.1007066E-04)
number of electron 49.9999965 magnetization
augmentation part 2.0486821 magnetization
Broyden mixing:
rms(total) = 0.13198E-02 rms(broyden)= 0.13191E-02
rms(prec ) = 0.16990E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0132
7.1727 3.5153 2.5631 2.1224 1.5713 1.1292 1.1292 0.9234 0.9968 0.9968
1.0191 1.0191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.83736828
-Hartree energ DENC = -3115.61175145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89000373
PAW double counting = 5792.56221278 -5731.05301649
entropy T*S EENTRO = 0.01465310
eigenvalues EBANDS = -564.80092785
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.52630669 eV
energy without entropy = -90.54095980 energy(sigma->0) = -90.53119106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.2240303E-03 (-0.2072121E-05)
number of electron 49.9999965 magnetization
augmentation part 2.0486585 magnetization
Broyden mixing:
rms(total) = 0.80914E-03 rms(broyden)= 0.80907E-03
rms(prec ) = 0.10502E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1129
7.5397 4.3222 2.6703 2.5620 1.8311 1.0690 1.0690 1.1550 1.1550 1.1151
1.1151 0.9320 0.9320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.83736828
-Hartree energ DENC = -3115.58543164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88872318
PAW double counting = 5792.27963249 -5730.77032983
entropy T*S EENTRO = 0.01465204
eigenvalues EBANDS = -564.82629644
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.52653072 eV
energy without entropy = -90.54118276 energy(sigma->0) = -90.53141474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 490
total energy-change (2. order) :-0.1323617E-03 (-0.2409591E-05)
number of electron 49.9999965 magnetization
augmentation part 2.0484796 magnetization
Broyden mixing:
rms(total) = 0.23726E-03 rms(broyden)= 0.23657E-03
rms(prec ) = 0.34151E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0998
7.6446 4.5226 2.5341 2.5341 1.9168 1.9168 1.0661 1.0661 1.1422 1.1422
1.0308 1.0308 0.9249 0.9249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.83736828
-Hartree energ DENC = -3115.58279403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88900178
PAW double counting = 5792.86053878 -5731.35144775
entropy T*S EENTRO = 0.01465778
eigenvalues EBANDS = -564.82913912
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.52666309 eV
energy without entropy = -90.54132086 energy(sigma->0) = -90.53154901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2613281E-04 (-0.4460945E-06)
number of electron 49.9999965 magnetization
augmentation part 2.0484847 magnetization
Broyden mixing:
rms(total) = 0.29859E-03 rms(broyden)= 0.29848E-03
rms(prec ) = 0.37182E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1083
7.8852 4.7827 2.7200 2.7200 2.2749 1.7756 1.0790 1.0790 1.1554 1.1554
1.1095 1.1095 0.9134 0.9328 0.9328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.83736828
-Hartree energ DENC = -3115.58857735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88930502
PAW double counting = 5793.05933818 -5731.55028151
entropy T*S EENTRO = 0.01465616
eigenvalues EBANDS = -564.82364919
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.52668922 eV
energy without entropy = -90.54134538 energy(sigma->0) = -90.53157461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.1094556E-04 (-0.1653304E-06)
number of electron 49.9999965 magnetization
augmentation part 2.0484945 magnetization
Broyden mixing:
rms(total) = 0.15955E-03 rms(broyden)= 0.15952E-03
rms(prec ) = 0.19824E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0944
7.9665 4.9442 2.9838 2.6276 1.8644 1.8098 1.8098 1.0664 1.0664 1.1573
1.1573 1.1117 1.1117 0.9693 0.9693 0.8951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.83736828
-Hartree energ DENC = -3115.58907291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88937437
PAW double counting = 5792.86616660 -5731.35710020
entropy T*S EENTRO = 0.01465466
eigenvalues EBANDS = -564.82324215
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.52670016 eV
energy without entropy = -90.54135482 energy(sigma->0) = -90.53158505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1852668E-05 (-0.1059529E-06)
number of electron 49.9999965 magnetization
augmentation part 2.0484945 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.83736828
-Hartree energ DENC = -3115.58681314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88924228
PAW double counting = 5792.68058776 -5731.17149167
entropy T*S EENTRO = 0.01465375
eigenvalues EBANDS = -564.82540048
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.52670202 eV
energy without entropy = -90.54135577 energy(sigma->0) = -90.53158660
--------------------------------------------------------------------------------------------------------
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 -79.7383 2 -79.7234 3 -79.6465 4 -79.5023 5 -93.1171
6 -93.0873 7 -93.1170 8 -93.3484 9 -39.6401 10 -39.6162
11 -39.6773 12 -39.6818 13 -39.8137 14 -39.6183 15 -40.5993
16 -39.7595 17 -39.6431 18 -40.7299
E-fermi : -5.6857 XC(G=0): -2.5640 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3026 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.688 -16.772 -0.037 -0.025 0.004 0.047 0.031 -0.005
-16.772 20.581 0.048 0.031 -0.005 -0.060 -0.040 0.006
-0.037 0.048 -10.262 0.010 -0.047 12.678 -0.014 0.063
-0.025 0.031 0.010 -10.251 0.051 -0.014 12.663 -0.069
0.004 -0.005 -0.047 0.051 -10.362 0.063 -0.069 12.812
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0.031 -0.040 -0.014 12.663 -0.069 0.018 -15.563 0.092
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total augmentation occupancy for first ion, spin component: 1
3.017 0.577 0.134 0.083 -0.015 0.054 0.034 -0.006
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0.134 0.122 2.278 -0.027 0.097 0.285 -0.015 0.065
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-0.006 -0.003 0.065 -0.069 0.424 0.018 -0.019 0.080
------------------------ 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 418.27137 1296.30101 -567.73715 -52.87980 -85.83609 -581.47915
Hartree 1057.19384 1730.77171 327.62372 -43.41929 -59.88680 -387.01375
E(xc) -204.27774 -203.83701 -205.01229 -0.04479 0.04207 -0.44575
Local -2047.92588 -3586.31514 -354.28052 96.01985 145.78709 953.53194
n-local 15.59111 14.19001 15.18901 1.51458 -1.56685 0.33867
augment 7.20786 6.97454 8.00040 -0.17500 0.15916 0.49121
Kinetic 740.32526 735.35789 765.97945 -3.40676 1.96970 15.82074
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.0811320 0.9760588 -2.7043347 -2.3912013 0.6682837 1.2439106
in kB -9.7430518 1.5638193 -4.3328237 -3.8311284 1.0707089 1.9929653
external PRESSURE = -4.1706854 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
-----------------------------------------------------------------------------------------------
-.474E+02 0.189E+03 0.778E+02 0.490E+02 -.204E+03 -.879E+02 -.169E+01 0.152E+02 0.102E+02 0.157E-04 -.232E-03 -.684E-04
-.184E+03 -.655E+02 0.148E+02 0.196E+03 0.709E+02 -.422E+01 -.117E+02 -.535E+01 -.107E+02 -.368E-04 0.108E-03 -.525E-04
0.121E+03 0.691E+02 -.172E+03 -.126E+03 -.751E+02 0.188E+03 0.537E+01 0.589E+01 -.168E+02 -.123E-03 0.450E-04 0.126E-03
0.149E+03 -.118E+03 0.954E+02 -.166E+03 0.122E+03 -.114E+03 0.176E+02 -.484E+01 0.189E+02 -.139E-03 0.683E-04 -.264E-04
0.100E+03 0.153E+03 -.876E+01 -.103E+03 -.156E+03 0.885E+01 0.242E+01 0.285E+01 0.404E-01 -.584E-04 -.259E-03 -.219E-04
-.171E+03 0.806E+02 0.556E+02 0.174E+03 -.804E+02 -.564E+02 -.275E+01 -.252E+00 0.700E+00 0.854E-04 -.402E-05 -.466E-04
0.985E+02 -.906E+02 -.140E+03 -.975E+02 0.926E+02 0.143E+03 -.741E+00 -.217E+01 -.316E+01 0.294E-04 0.329E-03 -.131E-03
-.536E+02 -.155E+03 0.832E+02 0.581E+02 0.156E+03 -.874E+02 -.510E+01 -.131E+01 0.436E+01 -.256E-03 0.635E-04 0.645E-05
0.756E+01 0.404E+02 -.321E+02 -.742E+01 -.429E+02 0.342E+02 -.576E-01 0.239E+01 -.214E+01 -.715E-05 -.539E-04 0.251E-04
0.408E+02 0.218E+02 0.306E+02 -.430E+02 -.222E+02 -.328E+02 0.226E+01 0.481E+00 0.219E+01 -.106E-04 -.263E-04 -.133E-04
-.276E+02 0.140E+02 0.475E+02 0.286E+02 -.146E+02 -.505E+02 -.917E+00 0.408E+00 0.304E+01 0.135E-04 -.124E-04 -.470E-04
-.450E+02 0.164E+02 -.255E+02 0.474E+02 -.172E+02 0.277E+02 -.228E+01 0.552E+00 -.221E+01 0.258E-04 -.790E-06 0.225E-04
0.459E+02 -.168E+02 -.247E+02 -.488E+02 0.175E+02 0.254E+02 0.294E+01 -.586E+00 -.105E+01 -.523E-05 0.109E-04 0.369E-04
-.168E+02 -.253E+02 -.490E+02 0.191E+02 0.266E+02 0.514E+02 -.214E+01 -.132E+01 -.198E+01 -.224E-05 0.317E-04 0.408E-04
-.130E+02 -.345E+02 -.891E+01 0.166E+02 0.369E+02 0.103E+02 -.415E+01 -.196E+01 -.147E+01 -.481E-05 0.239E-04 0.399E-05
-.139E+01 -.226E+02 0.513E+02 0.855E+00 0.232E+02 -.546E+02 0.407E+00 -.866E+00 0.309E+01 -.788E-05 0.352E-04 -.385E-04
-.349E+02 -.388E+02 -.662E+01 0.362E+02 0.407E+02 0.787E+01 -.211E+01 -.194E+01 -.870E+00 -.231E-04 0.342E-04 -.120E-04
0.309E+02 -.267E+02 0.769E+01 -.348E+02 0.255E+02 -.890E+01 0.436E+01 0.191E+01 0.135E+01 0.933E-05 -.286E-05 0.511E-05
-----------------------------------------------------------------------------------------------
-.174E+01 -.907E+01 -.348E+01 0.568E-13 -.995E-13 -.533E-13 0.174E+01 0.905E+01 0.347E+01 -.494E-03 0.158E-03 -.190E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.75084 2.28561 4.87319 -0.066540 -0.124011 0.080522
5.75488 4.78296 4.79127 0.031006 0.067460 -0.135459
2.94796 3.51951 6.51306 0.073736 -0.022550 -0.054478
3.29726 5.76710 5.03362 0.926207 -0.115076 -0.137935
3.30768 2.16444 5.64909 -0.151023 0.096112 0.130865
6.08297 3.20051 4.60619 0.081014 -0.085992 -0.098996
2.84530 5.16075 6.51448 0.303290 -0.182359 -0.111731
4.89117 6.13087 4.47883 -0.623203 -0.134202 0.168323
3.34487 1.05465 6.63296 0.090046 -0.074476 -0.013579
2.25499 1.94072 4.62340 0.005496 -0.000042 -0.046917
6.51461 2.99517 3.20101 0.071768 -0.174202 -0.019394
7.13135 2.92049 5.61445 0.080714 -0.223326 0.001306
1.45767 5.46441 6.97081 0.049756 0.182600 -0.367431
3.83332 5.75779 7.43753 0.099897 -0.064727 0.390428
3.88599 8.11127 5.27444 -0.493431 0.463103 -0.115674
4.69561 6.49977 3.05975 -0.130647 -0.212939 -0.188516
5.89163 7.15588 4.98263 -0.801169 -0.053230 0.380769
3.21278 7.81329 5.05387 0.453083 0.657857 0.137899
-----------------------------------------------------------------------------------
total drift: -0.003507 -0.013556 -0.002625
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.5267020176 eV
energy without entropy= -90.5413557684 energy(sigma->0) = -90.53158660
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.977 0.005 4.218
2 1.236 2.989 0.005 4.230
3 1.236 2.973 0.005 4.213
4 1.245 2.928 0.006 4.179
5 0.672 0.954 0.306 1.932
6 0.674 0.968 0.318 1.960
7 0.673 0.956 0.299 1.928
8 0.670 0.923 0.279 1.872
9 0.153 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 0.153 0.001 0.000 0.154
13 0.151 0.001 0.000 0.151
14 0.154 0.001 0.000 0.155
15 0.157 0.001 0.000 0.159
16 0.153 0.001 0.000 0.154
17 0.148 0.001 0.000 0.149
18 0.152 0.001 0.000 0.154
--------------------------------------------------
tot 9.17 15.68 1.22 26.07
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 158.036
User time (sec): 157.241
System time (sec): 0.796
Elapsed time (sec): 158.160
Maximum memory used (kb): 893936.
Average memory used (kb): N/A
Minor page faults: 171769
Major page faults: 0
Voluntary context switches: 2235