iterations/neb0_image09_iter169_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 04:22:20
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.217 0.494- 5 1.64 6 1.64
2 0.567 0.452 0.401- 6 1.64 8 1.65
3 0.323 0.350 0.678- 7 1.64 5 1.65
4 0.374 0.579 0.543- 7 1.64 8 1.65
5 0.334 0.215 0.583- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.606 0.299 0.444- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.299 0.512 0.673- 13 1.49 14 1.49 4 1.64 3 1.64
8 0.510 0.598 0.452- 16 1.48 17 1.49 2 1.65 4 1.65
9 0.336 0.097 0.672- 5 1.49
10 0.218 0.213 0.489- 5 1.49
11 0.659 0.229 0.325- 6 1.48
12 0.704 0.302 0.556- 6 1.49
13 0.154 0.540 0.659- 7 1.49
14 0.355 0.569 0.799- 7 1.49
15 0.319 0.902 0.425- 18 0.74
16 0.474 0.677 0.332- 8 1.48
17 0.615 0.665 0.534- 8 1.49
18 0.290 0.856 0.475- 15 0.74
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)
0.471830760 0.216958140 0.493950770
0.567229980 0.452219980 0.400565230
0.323299770 0.349662750 0.678298110
0.374019930 0.578520520 0.542600430
0.333997990 0.215493860 0.582583820
0.605684640 0.298728670 0.444496640
0.299231470 0.512137320 0.672708960
0.510077610 0.597840680 0.451763130
0.335882900 0.096785970 0.671894630
0.218361200 0.213004840 0.488561880
0.659432720 0.229192050 0.325068270
0.704424160 0.302442530 0.556225360
0.153789560 0.540439380 0.658739820
0.355125380 0.568509140 0.798679690
0.319297630 0.902312430 0.424580410
0.473831400 0.677266110 0.331750780
0.614625950 0.665087660 0.533844190
0.289943060 0.855915870 0.474745610
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)
0.47183076 0.21695814 0.49395077
0.56722998 0.45221998 0.40056523
0.32329977 0.34966275 0.67829811
0.37401993 0.57852052 0.54260043
0.33399799 0.21549386 0.58258382
0.60568464 0.29872867 0.44449664
0.29923147 0.51213732 0.67270896
0.51007761 0.59784068 0.45176313
0.33588290 0.09678597 0.67189463
0.21836120 0.21300484 0.48856188
0.65943272 0.22919205 0.32506827
0.70442416 0.30244253 0.55622536
0.15378956 0.54043938 0.65873982
0.35512538 0.56850914 0.79867969
0.31929763 0.90231243 0.42458041
0.47383140 0.67726611 0.33175078
0.61462595 0.66508766 0.53384419
0.28994306 0.85591587 0.47474561
position of ions in cartesian coordinates (Angst):
4.71830760 2.16958140 4.93950770
5.67229980 4.52219980 4.00565230
3.23299770 3.49662750 6.78298110
3.74019930 5.78520520 5.42600430
3.33997990 2.15493860 5.82583820
6.05684640 2.98728670 4.44496640
2.99231470 5.12137320 6.72708960
5.10077610 5.97840680 4.51763130
3.35882900 0.96785970 6.71894630
2.18361200 2.13004840 4.88561880
6.59432720 2.29192050 3.25068270
7.04424160 3.02442530 5.56225360
1.53789560 5.40439380 6.58739820
3.55125380 5.68509140 7.98679690
3.19297630 9.02312430 4.24580410
4.73831400 6.77266110 3.31750780
6.14625950 6.65087660 5.33844190
2.89943060 8.55915870 4.74745610
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 4060 (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) : 0.3741322E+03 (-0.1428152E+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 = 1068.82072165
-Hartree energ DENC = -2860.29909601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05405935
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01929094
eigenvalues EBANDS = -267.18759359
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.13220034 eV
energy without entropy = 374.11290939 energy(sigma->0) = 374.12577002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3708783E+03 (-0.3581211E+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 = 1068.82072165
-Hartree energ DENC = -2860.29909601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05405935
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145528
eigenvalues EBANDS = -638.04800965
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.25394862 eV
energy without entropy = 3.25249334 energy(sigma->0) = 3.25346352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1000646E+03 (-0.9973771E+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 = 1068.82072165
-Hartree energ DENC = -2860.29909601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05405935
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01468368
eigenvalues EBANDS = -738.12586042
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.81067376 eV
energy without entropy = -96.82535744 energy(sigma->0) = -96.81556832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4455141E+01 (-0.4444829E+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 = 1068.82072165
-Hartree energ DENC = -2860.29909601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05405935
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01855124
eigenvalues EBANDS = -742.58486876
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26581453 eV
energy without entropy = -101.28436577 energy(sigma->0) = -101.27199828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8676617E-01 (-0.8672685E-01)
number of electron 49.9999991 magnetization
augmentation part 2.7009237 magnetization
Broyden mixing:
rms(total) = 0.22698E+01 rms(broyden)= 0.22689E+01
rms(prec ) = 0.27736E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.82072165
-Hartree energ DENC = -2860.29909601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05405935
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01816409
eigenvalues EBANDS = -742.67124777
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.35258070 eV
energy without entropy = -101.37074479 energy(sigma->0) = -101.35863540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8673914E+01 (-0.3098456E+01)
number of electron 49.9999990 magnetization
augmentation part 2.1315936 magnetization
Broyden mixing:
rms(total) = 0.11909E+01 rms(broyden)= 0.11905E+01
rms(prec ) = 0.13234E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1881
1.1881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.82072165
-Hartree energ DENC = -2962.28992033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.89796538
PAW double counting = 3154.56208862 -3092.95336949
entropy T*S EENTRO = 0.01812749
eigenvalues EBANDS = -637.36943113
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67866663 eV
energy without entropy = -92.69679411 energy(sigma->0) = -92.68470912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8710017E+00 (-0.1723434E+00)
number of electron 49.9999990 magnetization
augmentation part 2.0460497 magnetization
Broyden mixing:
rms(total) = 0.47950E+00 rms(broyden)= 0.47943E+00
rms(prec ) = 0.58331E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2757
1.1113 1.4401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.82072165
-Hartree energ DENC = -2988.58644508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.07837523
PAW double counting = 4867.30717953 -4805.82215554
entropy T*S EENTRO = 0.01589223
eigenvalues EBANDS = -612.25638417
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80766495 eV
energy without entropy = -91.82355718 energy(sigma->0) = -91.81296236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3762509E+00 (-0.5431241E-01)
number of electron 49.9999991 magnetization
augmentation part 2.0646264 magnetization
Broyden mixing:
rms(total) = 0.16307E+00 rms(broyden)= 0.16306E+00
rms(prec ) = 0.22190E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4725
2.1951 1.1111 1.1111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.82072165
-Hartree energ DENC = -3004.23196183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.38592901
PAW double counting = 5635.32918139 -5573.85654181
entropy T*S EENTRO = 0.01448008
eigenvalues EBANDS = -597.52837373
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43141403 eV
energy without entropy = -91.44589411 energy(sigma->0) = -91.43624072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8144790E-01 (-0.1316695E-01)
number of electron 49.9999991 magnetization
augmentation part 2.0669098 magnetization
Broyden mixing:
rms(total) = 0.42420E-01 rms(broyden)= 0.42399E-01
rms(prec ) = 0.85197E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5804
2.4360 1.0962 1.0962 1.6931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.82072165
-Hartree energ DENC = -3019.95690743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39003501
PAW double counting = 5936.61330722 -5875.19330061
entropy T*S EENTRO = 0.01446596
eigenvalues EBANDS = -582.67343912
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34996613 eV
energy without entropy = -91.36443209 energy(sigma->0) = -91.35478812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.8248733E-02 (-0.4461191E-02)
number of electron 49.9999991 magnetization
augmentation part 2.0563303 magnetization
Broyden mixing:
rms(total) = 0.29994E-01 rms(broyden)= 0.29982E-01
rms(prec ) = 0.52835E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6450
2.4770 2.4770 0.9497 1.1606 1.1606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.82072165
-Hartree energ DENC = -3029.81199795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77642049
PAW double counting = 5948.38009841 -5886.97521728
entropy T*S EENTRO = 0.01486694
eigenvalues EBANDS = -573.18176085
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34171740 eV
energy without entropy = -91.35658433 energy(sigma->0) = -91.34667304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4415569E-02 (-0.1218588E-02)
number of electron 49.9999991 magnetization
augmentation part 2.0632818 magnetization
Broyden mixing:
rms(total) = 0.13491E-01 rms(broyden)= 0.13483E-01
rms(prec ) = 0.29316E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6567
2.7976 1.9351 1.9351 0.9506 1.1609 1.1609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.82072165
-Hartree energ DENC = -3031.01599759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68622229
PAW double counting = 5870.09244018 -5808.64152309
entropy T*S EENTRO = 0.01479696
eigenvalues EBANDS = -571.93794456
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34613296 eV
energy without entropy = -91.36092993 energy(sigma->0) = -91.35106529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3116943E-02 (-0.2860786E-03)
number of electron 49.9999991 magnetization
augmentation part 2.0639322 magnetization
Broyden mixing:
rms(total) = 0.11199E-01 rms(broyden)= 0.11198E-01
rms(prec ) = 0.19354E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7780
3.5898 2.5450 2.0240 0.9772 1.0061 1.1518 1.1518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.82072165
-Hartree energ DENC = -3033.99425341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78260996
PAW double counting = 5885.35473872 -5823.89998677
entropy T*S EENTRO = 0.01475305
eigenvalues EBANDS = -569.06298431
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34924991 eV
energy without entropy = -91.36400295 energy(sigma->0) = -91.35416759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.3635913E-02 (-0.1524594E-03)
number of electron 49.9999991 magnetization
augmentation part 2.0613997 magnetization
Broyden mixing:
rms(total) = 0.42152E-02 rms(broyden)= 0.42118E-02
rms(prec ) = 0.86874E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8516
4.3625 2.5488 2.1526 1.4187 0.9489 1.0485 1.1665 1.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.82072165
-Hartree energ DENC = -3035.64479070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80043357
PAW double counting = 5886.97280776 -5825.51940473
entropy T*S EENTRO = 0.01480182
eigenvalues EBANDS = -567.43260638
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35288582 eV
energy without entropy = -91.36768764 energy(sigma->0) = -91.35781976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3243428E-02 (-0.5671921E-04)
number of electron 49.9999991 magnetization
augmentation part 2.0611576 magnetization
Broyden mixing:
rms(total) = 0.32541E-02 rms(broyden)= 0.32520E-02
rms(prec ) = 0.54283E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9126
5.4324 2.6538 2.3361 1.5233 0.9219 1.0886 1.0886 1.0843 1.0843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.82072165
-Hartree energ DENC = -3036.20968470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80433795
PAW double counting = 5892.13712895 -5830.68428314
entropy T*S EENTRO = 0.01483279
eigenvalues EBANDS = -566.87433394
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35612925 eV
energy without entropy = -91.37096204 energy(sigma->0) = -91.36107351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1469017E-02 (-0.1448279E-04)
number of electron 49.9999991 magnetization
augmentation part 2.0606770 magnetization
Broyden mixing:
rms(total) = 0.32660E-02 rms(broyden)= 0.32656E-02
rms(prec ) = 0.46192E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9908
6.1734 2.7849 2.2815 2.0220 1.2294 1.2294 0.9556 0.9556 1.1381 1.1381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.82072165
-Hartree energ DENC = -3036.42956342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80971795
PAW double counting = 5893.91344568 -5832.46243818
entropy T*S EENTRO = 0.01481593
eigenvalues EBANDS = -566.65944908
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35759827 eV
energy without entropy = -91.37241419 energy(sigma->0) = -91.36253691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1343719E-02 (-0.3365448E-04)
number of electron 49.9999991 magnetization
augmentation part 2.0618053 magnetization
Broyden mixing:
rms(total) = 0.19796E-02 rms(broyden)= 0.19771E-02
rms(prec ) = 0.27390E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0044
6.8488 3.1990 2.5280 1.9959 1.1584 1.1584 1.1648 0.9557 0.9557 1.0418
1.0418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.82072165
-Hartree energ DENC = -3036.27142175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79499693
PAW double counting = 5886.60586779 -5825.15198782
entropy T*S EENTRO = 0.01478279
eigenvalues EBANDS = -566.80705277
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35894198 eV
energy without entropy = -91.37372477 energy(sigma->0) = -91.36386958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2715369E-03 (-0.5452973E-05)
number of electron 49.9999991 magnetization
augmentation part 2.0617996 magnetization
Broyden mixing:
rms(total) = 0.12325E-02 rms(broyden)= 0.12322E-02
rms(prec ) = 0.16377E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9718
7.0345 3.3026 2.5347 2.1597 1.4949 1.0839 1.0839 1.1348 1.1348 0.9430
0.9430 0.8122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.82072165
-Hartree energ DENC = -3036.29244657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79599651
PAW double counting = 5888.31129507 -5826.85808726
entropy T*S EENTRO = 0.01480133
eigenvalues EBANDS = -566.78664545
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35921352 eV
energy without entropy = -91.37401485 energy(sigma->0) = -91.36414730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 565
total energy-change (2. order) :-0.2342793E-03 (-0.4383834E-05)
number of electron 49.9999991 magnetization
augmentation part 2.0617282 magnetization
Broyden mixing:
rms(total) = 0.10536E-02 rms(broyden)= 0.10530E-02
rms(prec ) = 0.13321E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0283
7.2881 4.0898 2.5633 2.4725 1.8306 1.1595 1.1595 1.0781 1.0781 0.9106
0.9106 0.9135 0.9135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.82072165
-Hartree energ DENC = -3036.25869372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79446189
PAW double counting = 5887.88595768 -5826.43261696
entropy T*S EENTRO = 0.01480760
eigenvalues EBANDS = -566.81923714
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35944780 eV
energy without entropy = -91.37425540 energy(sigma->0) = -91.36438367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1048451E-03 (-0.1046420E-05)
number of electron 49.9999991 magnetization
augmentation part 2.0615773 magnetization
Broyden mixing:
rms(total) = 0.55794E-03 rms(broyden)= 0.55782E-03
rms(prec ) = 0.72716E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0232
7.5669 4.3333 2.7099 2.3989 1.9341 1.0151 1.0151 1.1702 1.1702 1.1059
1.1059 0.9460 0.9266 0.9266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.82072165
-Hartree energ DENC = -3036.26370630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79519671
PAW double counting = 5888.68639440 -5827.23339042
entropy T*S EENTRO = 0.01480646
eigenvalues EBANDS = -566.81472633
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35955265 eV
energy without entropy = -91.37435911 energy(sigma->0) = -91.36448813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.3420340E-04 (-0.1164371E-05)
number of electron 49.9999991 magnetization
augmentation part 2.0614345 magnetization
Broyden mixing:
rms(total) = 0.24516E-03 rms(broyden)= 0.24443E-03
rms(prec ) = 0.33615E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0280
7.7546 4.5848 2.6879 2.6879 1.7713 1.7713 0.9900 0.9900 1.1498 1.1498
1.1009 1.1009 0.9255 0.9255 0.8306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.82072165
-Hartree energ DENC = -3036.27594931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79610631
PAW double counting = 5888.91058536 -5827.45772953
entropy T*S EENTRO = 0.01480049
eigenvalues EBANDS = -566.80327301
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35958685 eV
energy without entropy = -91.37438734 energy(sigma->0) = -91.36452034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.1998254E-04 (-0.4467523E-06)
number of electron 49.9999991 magnetization
augmentation part 2.0614651 magnetization
Broyden mixing:
rms(total) = 0.31221E-03 rms(broyden)= 0.31214E-03
rms(prec ) = 0.39052E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0103
7.8844 4.7579 2.7181 2.7181 2.0118 1.8019 1.0030 1.0030 1.1991 1.1991
1.1145 1.1145 0.9214 0.9214 0.8979 0.8979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.82072165
-Hartree energ DENC = -3036.26509327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79546631
PAW double counting = 5888.73471892 -5827.28173258
entropy T*S EENTRO = 0.01479974
eigenvalues EBANDS = -566.81363879
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35960683 eV
energy without entropy = -91.37440657 energy(sigma->0) = -91.36454008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3871934E-05 (-0.7713163E-07)
number of electron 49.9999991 magnetization
augmentation part 2.0614651 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.82072165
-Hartree energ DENC = -3036.26643255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79556626
PAW double counting = 5888.78307377 -5827.33008841
entropy T*S EENTRO = 0.01480086
eigenvalues EBANDS = -566.81240348
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35961070 eV
energy without entropy = -91.37441157 energy(sigma->0) = -91.36454433
--------------------------------------------------------------------------------------------------------
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 -79.7018 2 -79.7235 3 -79.7017 4 -79.7600 5 -93.1372
6 -93.1499 7 -93.1466 8 -93.1777 9 -39.6769 10 -39.6405
11 -39.7031 12 -39.6582 13 -39.6672 14 -39.6752 15 -40.4703
16 -39.7073 17 -39.6872 18 -40.4752
E-fermi : -5.7269 XC(G=0): -2.5999 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3209 2.00000
2 -23.8022 2.00000
3 -23.7902 2.00000
4 -23.2478 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.765 20.572 0.048 0.025 -0.003 -0.061 -0.032 0.004
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-0.020 0.025 0.013 -10.255 0.065 -0.017 12.669 -0.087
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0.025 -0.032 -0.017 12.669 -0.087 0.023 -15.569 0.117
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total augmentation occupancy for first ion, spin component: 1
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-0.004 -0.002 0.051 -0.088 0.415 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 106.26618 1219.92961 -257.37718 -43.63437 -49.79403 -738.03987
Hartree 809.20603 1673.08840 553.96930 -36.82110 -30.29573 -476.35746
E(xc) -204.57070 -204.00226 -204.74044 0.03140 -0.10930 -0.67343
Local -1495.07641 -3452.04557 -883.67866 81.99680 75.62987 1188.36333
n-local 14.90335 14.28913 14.97934 -0.40856 0.24761 0.98713
augment 7.64088 6.97924 7.91260 0.01703 0.07883 0.80058
Kinetic 750.99573 731.51069 758.29307 -1.20225 4.13746 24.75249
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1018806 -2.7176981 -3.1089201 -0.0210457 -0.1053006 -0.1672317
in kB -4.9697627 -4.3542343 -4.9810412 -0.0337190 -0.1687102 -0.2679348
external PRESSURE = -4.7683461 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
-----------------------------------------------------------------------------------------------
-.352E+02 0.183E+03 0.583E+02 0.363E+02 -.199E+03 -.663E+02 -.976E+00 0.156E+02 0.799E+01 -.485E-05 0.387E-03 0.398E-03
-.124E+03 -.446E+02 0.167E+03 0.127E+03 0.463E+02 -.185E+03 -.343E+01 -.159E+01 0.189E+02 0.162E-03 0.200E-03 -.528E-03
0.799E+02 0.590E+02 -.191E+03 -.772E+02 -.651E+02 0.210E+03 -.266E+01 0.595E+01 -.197E+02 -.524E-04 -.152E-04 0.681E-03
0.886E+02 -.156E+03 0.160E+02 -.101E+03 0.166E+03 -.242E+02 0.121E+02 -.928E+01 0.809E+01 -.164E-03 0.238E-03 0.311E-05
0.113E+03 0.140E+03 -.192E+02 -.116E+03 -.142E+03 0.190E+02 0.244E+01 0.240E+01 0.352E+00 -.102E-02 0.501E-03 0.114E-02
-.167E+03 0.802E+02 0.395E+02 0.170E+03 -.813E+02 -.394E+02 -.337E+01 0.105E+01 -.908E-02 0.783E-03 0.118E-02 -.511E-03
0.107E+03 -.919E+02 -.130E+03 -.109E+03 0.934E+02 0.133E+03 0.173E+01 -.148E+01 -.218E+01 0.261E-03 -.431E-03 -.117E-03
-.758E+02 -.154E+03 0.580E+02 0.776E+02 0.158E+03 -.587E+02 -.183E+01 -.314E+01 0.637E+00 -.130E-03 -.496E-03 -.205E-04
0.886E+01 0.411E+02 -.307E+02 -.881E+01 -.436E+02 0.326E+02 -.419E-01 0.257E+01 -.193E+01 -.702E-04 -.436E-04 0.952E-04
0.454E+02 0.155E+02 0.266E+02 -.479E+02 -.156E+02 -.285E+02 0.244E+01 0.588E-01 0.199E+01 -.960E-04 0.143E-04 0.406E-04
-.294E+02 0.261E+02 0.393E+02 0.306E+02 -.277E+02 -.419E+02 -.116E+01 0.151E+01 0.261E+01 0.717E-04 0.197E-04 -.983E-04
-.454E+02 0.823E+01 -.283E+02 0.475E+02 -.816E+01 0.307E+02 -.208E+01 -.688E-01 -.235E+01 0.805E-04 0.639E-04 0.452E-04
0.509E+02 -.162E+02 -.860E+01 -.540E+02 0.169E+02 0.830E+01 0.311E+01 -.602E+00 0.300E+00 -.974E-05 -.190E-04 0.445E-04
-.583E+01 -.240E+02 -.485E+02 0.702E+01 0.252E+02 0.512E+02 -.119E+01 -.119E+01 -.270E+01 0.124E-04 0.237E-05 0.375E-04
0.139E+01 -.132E+02 0.233E+02 0.737E+00 0.166E+02 -.270E+02 -.203E+01 -.320E+01 0.349E+01 0.182E-04 -.351E-04 0.332E-04
0.275E+01 -.325E+02 0.423E+02 -.354E+01 0.342E+02 -.448E+02 0.795E+00 -.173E+01 0.261E+01 0.125E-04 0.106E-04 -.364E-04
-.393E+02 -.326E+02 -.186E+02 0.415E+02 0.341E+02 0.203E+02 -.222E+01 -.143E+01 -.173E+01 -.193E-04 -.619E-05 0.826E-05
0.202E+02 0.429E+01 -.766E+01 -.224E+02 -.767E+01 0.113E+02 0.204E+01 0.323E+01 -.347E+01 0.436E-04 -.434E-06 0.230E-04
-----------------------------------------------------------------------------------------------
-.365E+01 -.865E+01 -.129E+02 -.604E-13 0.151E-13 -.462E-13 0.364E+01 0.864E+01 0.129E+02 -.121E-03 0.157E-02 0.124E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71831 2.16958 4.93951 0.122466 0.007568 -0.040141
5.67230 4.52220 4.00565 -0.020549 0.102714 0.010706
3.23300 3.49663 6.78298 0.044032 -0.140723 -0.084231
3.74020 5.78521 5.42600 0.105491 0.046275 -0.095315
3.33998 2.15494 5.82584 -0.098217 0.064043 0.100142
6.05685 2.98729 4.44497 -0.068616 -0.097847 0.026734
2.99231 5.12137 6.72709 -0.078586 0.033266 0.095725
5.10078 5.97841 4.51763 -0.044304 -0.053331 0.028627
3.35883 0.96786 6.71895 0.007717 0.030792 -0.004318
2.18361 2.13005 4.88562 0.008157 -0.018982 0.008789
6.59433 2.29192 3.25068 0.007828 -0.001184 -0.014246
7.04424 3.02443 5.56225 -0.006643 0.008471 -0.010152
1.53790 5.40439 6.58740 0.017298 0.009206 -0.001311
3.55125 5.68509 7.98680 0.000504 0.009451 -0.037230
3.19298 9.02312 4.24580 0.096708 0.179893 -0.182133
4.73831 6.77266 3.31751 0.010750 -0.034483 0.009507
6.14626 6.65088 5.33844 0.005992 0.004584 0.015553
2.89943 8.55916 4.74746 -0.110026 -0.149715 0.173291
-----------------------------------------------------------------------------------
total drift: -0.014996 -0.007661 0.018100
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3596107042 eV
energy without entropy= -91.3744115671 energy(sigma->0) = -91.36454433
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.978 0.005 4.217
2 1.236 2.973 0.005 4.214
3 1.238 2.968 0.005 4.211
4 1.235 2.976 0.005 4.215
5 0.672 0.954 0.305 1.931
6 0.672 0.956 0.306 1.934
7 0.673 0.957 0.307 1.938
8 0.672 0.953 0.303 1.928
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 0.158 0.001 0.000 0.160
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.72 1.24 26.13
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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): 157.542
User time (sec): 156.734
System time (sec): 0.808
Elapsed time (sec): 157.703
Maximum memory used (kb): 889028.
Average memory used (kb): N/A
Minor page faults: 178181
Major page faults: 0
Voluntary context switches: 2537