iterations/neb0_image07_iter160_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 03:57:06
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.241 0.492- 5 1.64 6 1.64
2 0.600 0.467 0.419- 6 1.65 8 1.66
3 0.306 0.348 0.682- 7 1.65 5 1.66
4 0.354 0.546 0.508- 8 1.65 7 1.65
5 0.332 0.222 0.578- 9 1.48 10 1.48 1 1.64 3 1.66
6 0.616 0.306 0.452- 11 1.49 12 1.50 1 1.64 2 1.65
7 0.291 0.510 0.656- 13 1.50 14 1.50 3 1.65 4 1.65
8 0.496 0.595 0.440- 17 1.48 16 1.49 4 1.65 2 1.66
9 0.342 0.100 0.661- 5 1.48
10 0.222 0.215 0.479- 5 1.48
11 0.664 0.236 0.329- 6 1.49
12 0.713 0.282 0.564- 6 1.50
13 0.146 0.549 0.658- 7 1.50
14 0.370 0.587 0.759- 7 1.50
15 0.349 0.891 0.490- 18 0.76
16 0.453 0.655 0.311- 8 1.49
17 0.567 0.691 0.527- 8 1.48
18 0.318 0.832 0.525- 15 0.76
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)
0.470762290 0.241497900 0.492379180
0.599530370 0.466949680 0.418918230
0.306432390 0.348037350 0.682021650
0.354401030 0.545506590 0.507985220
0.332191060 0.221811170 0.577956780
0.615961460 0.306315270 0.451621990
0.291286480 0.510368900 0.656452980
0.496065330 0.594757140 0.439823880
0.341616710 0.100307800 0.661332450
0.221658670 0.214534510 0.479178820
0.664182360 0.235756760 0.329426030
0.712875200 0.281692790 0.563983610
0.146333590 0.548732340 0.658067540
0.370342400 0.586594910 0.758807270
0.349223060 0.891499960 0.490354580
0.452620530 0.655467260 0.310825030
0.566996850 0.690990150 0.526737880
0.317606210 0.831697340 0.525184730
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)
0.47076229 0.24149790 0.49237918
0.59953037 0.46694968 0.41891823
0.30643239 0.34803735 0.68202165
0.35440103 0.54550659 0.50798522
0.33219106 0.22181117 0.57795678
0.61596146 0.30631527 0.45162199
0.29128648 0.51036890 0.65645298
0.49606533 0.59475714 0.43982388
0.34161671 0.10030780 0.66133245
0.22165867 0.21453451 0.47917882
0.66418236 0.23575676 0.32942603
0.71287520 0.28169279 0.56398361
0.14633359 0.54873234 0.65806754
0.37034240 0.58659491 0.75880727
0.34922306 0.89149996 0.49035458
0.45262053 0.65546726 0.31082503
0.56699685 0.69099015 0.52673788
0.31760621 0.83169734 0.52518473
position of ions in cartesian coordinates (Angst):
4.70762290 2.41497900 4.92379180
5.99530370 4.66949680 4.18918230
3.06432390 3.48037350 6.82021650
3.54401030 5.45506590 5.07985220
3.32191060 2.21811170 5.77956780
6.15961460 3.06315270 4.51621990
2.91286480 5.10368900 6.56452980
4.96065330 5.94757140 4.39823880
3.41616710 1.00307800 6.61332450
2.21658670 2.14534510 4.79178820
6.64182360 2.35756760 3.29426030
7.12875200 2.81692790 5.63983610
1.46333590 5.48732340 6.58067540
3.70342400 5.86594910 7.58807270
3.49223060 8.91499960 4.90354580
4.52620530 6.55467260 3.10825030
5.66996850 6.90990150 5.26737880
3.17606210 8.31697340 5.25184730
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1337
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3705236E+03 (-0.1431232E+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 = 1104.38973120
-Hartree energ DENC = -2897.49384110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10389311
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00038396
eigenvalues EBANDS = -269.20138235
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.52360281 eV
energy without entropy = 370.52321885 energy(sigma->0) = 370.52347482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3672877E+03 (-0.3547047E+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 = 1104.38973120
-Hartree energ DENC = -2897.49384110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10389311
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00617427
eigenvalues EBANDS = -636.49488598
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.23588949 eV
energy without entropy = 3.22971522 energy(sigma->0) = 3.23383140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9950157E+02 (-0.9917786E+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 = 1104.38973120
-Hartree energ DENC = -2897.49384110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10389311
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01629062
eigenvalues EBANDS = -736.00657495
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.26568312 eV
energy without entropy = -96.28197375 energy(sigma->0) = -96.27111333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4666181E+01 (-0.4654873E+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 = 1104.38973120
-Hartree energ DENC = -2897.49384110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10389311
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02031297
eigenvalues EBANDS = -740.67677871
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.93186454 eV
energy without entropy = -100.95217751 energy(sigma->0) = -100.93863553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9796284E-01 (-0.9788922E-01)
number of electron 50.0000075 magnetization
augmentation part 2.6866656 magnetization
Broyden mixing:
rms(total) = 0.22487E+01 rms(broyden)= 0.22478E+01
rms(prec ) = 0.27499E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.38973120
-Hartree energ DENC = -2897.49384110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10389311
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02003679
eigenvalues EBANDS = -740.77446538
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.02982739 eV
energy without entropy = -101.04986418 energy(sigma->0) = -101.03650632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8529714E+01 (-0.3045580E+01)
number of electron 50.0000065 magnetization
augmentation part 2.1196061 magnetization
Broyden mixing:
rms(total) = 0.11787E+01 rms(broyden)= 0.11784E+01
rms(prec ) = 0.13099E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1869
1.1869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.38973120
-Hartree energ DENC = -2998.32096921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.86948159
PAW double counting = 3133.09991483 -3071.46044329
entropy T*S EENTRO = 0.02218420
eigenvalues EBANDS = -636.73516410
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.50011359 eV
energy without entropy = -92.52229778 energy(sigma->0) = -92.50750832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8297390E+00 (-0.1722759E+00)
number of electron 50.0000064 magnetization
augmentation part 2.0336249 magnetization
Broyden mixing:
rms(total) = 0.47729E+00 rms(broyden)= 0.47723E+00
rms(prec ) = 0.58067E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2730
1.1170 1.4290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.38973120
-Hartree energ DENC = -3024.37904741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.00129775
PAW double counting = 4812.19072540 -4750.66540621
entropy T*S EENTRO = 0.01964807
eigenvalues EBANDS = -611.86247462
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67037462 eV
energy without entropy = -91.69002269 energy(sigma->0) = -91.67692398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3666745E+00 (-0.5249573E-01)
number of electron 50.0000064 magnetization
augmentation part 2.0534737 magnetization
Broyden mixing:
rms(total) = 0.16417E+00 rms(broyden)= 0.16415E+00
rms(prec ) = 0.22293E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4734
2.1985 1.1108 1.1108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.38973120
-Hartree energ DENC = -3039.66935576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.26732382
PAW double counting = 5556.37580291 -5494.85580816
entropy T*S EENTRO = 0.01658113
eigenvalues EBANDS = -597.46312647
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30370013 eV
energy without entropy = -91.32028126 energy(sigma->0) = -91.30922717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8155532E-01 (-0.1295040E-01)
number of electron 50.0000064 magnetization
augmentation part 2.0554544 magnetization
Broyden mixing:
rms(total) = 0.42019E-01 rms(broyden)= 0.41998E-01
rms(prec ) = 0.84442E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5585
2.4164 1.0963 1.0963 1.6248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.38973120
-Hartree energ DENC = -3055.44291128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26694011
PAW double counting = 5853.76866409 -5792.30227083
entropy T*S EENTRO = 0.01563532
eigenvalues EBANDS = -582.55308461
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22214481 eV
energy without entropy = -91.23778012 energy(sigma->0) = -91.22735658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8409386E-02 (-0.3996548E-02)
number of electron 50.0000064 magnetization
augmentation part 2.0455780 magnetization
Broyden mixing:
rms(total) = 0.28907E-01 rms(broyden)= 0.28896E-01
rms(prec ) = 0.52429E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6589
2.4972 2.4972 0.9622 1.1690 1.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.38973120
-Hartree energ DENC = -3064.75317953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63171327
PAW double counting = 5867.37457460 -5805.92184324
entropy T*S EENTRO = 0.01580247
eigenvalues EBANDS = -573.58568538
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21373542 eV
energy without entropy = -91.22953789 energy(sigma->0) = -91.21900291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4299896E-02 (-0.1137090E-02)
number of electron 50.0000064 magnetization
augmentation part 2.0522299 magnetization
Broyden mixing:
rms(total) = 0.14189E-01 rms(broyden)= 0.14182E-01
rms(prec ) = 0.29586E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6097
2.7172 2.0575 1.5677 0.9685 1.1736 1.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.38973120
-Hartree energ DENC = -3066.51450519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56257171
PAW double counting = 5788.74443090 -5727.24695781
entropy T*S EENTRO = 0.01593195
eigenvalues EBANDS = -571.80438928
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21803532 eV
energy without entropy = -91.23396727 energy(sigma->0) = -91.22334597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2453359E-02 (-0.2291812E-03)
number of electron 50.0000064 magnetization
augmentation part 2.0511701 magnetization
Broyden mixing:
rms(total) = 0.89068E-02 rms(broyden)= 0.89060E-02
rms(prec ) = 0.18954E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7660
3.5343 2.5378 1.9999 1.1474 1.1474 0.9641 1.0315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.38973120
-Hartree energ DENC = -3069.19678281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66061499
PAW double counting = 5808.77688111 -5747.28087905
entropy T*S EENTRO = 0.01576497
eigenvalues EBANDS = -569.22097027
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22048867 eV
energy without entropy = -91.23625364 energy(sigma->0) = -91.22574366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.4003468E-02 (-0.1626478E-03)
number of electron 50.0000064 magnetization
augmentation part 2.0504732 magnetization
Broyden mixing:
rms(total) = 0.52771E-02 rms(broyden)= 0.52749E-02
rms(prec ) = 0.98158E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7165
3.7116 2.4547 2.1660 0.9359 1.1151 1.1151 1.1169 1.1169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.38973120
-Hartree energ DENC = -3071.01382229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67236954
PAW double counting = 5802.76604253 -5741.26395481
entropy T*S EENTRO = 0.01568187
eigenvalues EBANDS = -567.42569138
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22449214 eV
energy without entropy = -91.24017401 energy(sigma->0) = -91.22971943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.2323503E-02 (-0.3877975E-04)
number of electron 50.0000064 magnetization
augmentation part 2.0506399 magnetization
Broyden mixing:
rms(total) = 0.30572E-02 rms(broyden)= 0.30561E-02
rms(prec ) = 0.62528E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8499
5.0179 2.4711 2.4711 0.9193 1.0530 1.2097 1.2097 1.1488 1.1488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.38973120
-Hartree energ DENC = -3071.41926504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67619400
PAW double counting = 5806.44277592 -5744.94164615
entropy T*S EENTRO = 0.01586028
eigenvalues EBANDS = -567.02561705
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22681565 eV
energy without entropy = -91.24267593 energy(sigma->0) = -91.23210241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.2234946E-02 (-0.3408286E-04)
number of electron 50.0000064 magnetization
augmentation part 2.0496593 magnetization
Broyden mixing:
rms(total) = 0.28817E-02 rms(broyden)= 0.28803E-02
rms(prec ) = 0.44479E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8931
5.8407 2.7467 2.2750 1.8683 0.9358 0.9358 1.1094 1.1094 1.0547 1.0547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.38973120
-Hartree energ DENC = -3071.87945702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68590341
PAW double counting = 5812.38087647 -5750.88325314
entropy T*S EENTRO = 0.01590483
eigenvalues EBANDS = -566.57390754
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22905059 eV
energy without entropy = -91.24495542 energy(sigma->0) = -91.23435220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1183066E-02 (-0.1070343E-04)
number of electron 50.0000064 magnetization
augmentation part 2.0499200 magnetization
Broyden mixing:
rms(total) = 0.12837E-02 rms(broyden)= 0.12834E-02
rms(prec ) = 0.22725E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0401
6.9061 3.2425 2.5261 2.0863 1.1042 1.1042 1.2618 0.9445 0.9445 1.1605
1.1605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.38973120
-Hartree energ DENC = -3071.83422127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67606081
PAW double counting = 5808.86186654 -5747.36334638
entropy T*S EENTRO = 0.01586667
eigenvalues EBANDS = -566.61134243
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23023366 eV
energy without entropy = -91.24610033 energy(sigma->0) = -91.23552255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.8020452E-03 (-0.1236072E-04)
number of electron 50.0000064 magnetization
augmentation part 2.0504449 magnetization
Broyden mixing:
rms(total) = 0.13209E-02 rms(broyden)= 0.13201E-02
rms(prec ) = 0.17544E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0303
7.1479 3.6007 2.6054 2.0680 1.7403 1.0703 1.0703 1.1409 1.1409 0.9131
0.9328 0.9328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.38973120
-Hartree energ DENC = -3071.76601495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67063974
PAW double counting = 5807.14663688 -5745.64674118
entropy T*S EENTRO = 0.01583007
eigenvalues EBANDS = -566.67626867
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23103570 eV
energy without entropy = -91.24686578 energy(sigma->0) = -91.23631239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.1962903E-03 (-0.2515429E-05)
number of electron 50.0000064 magnetization
augmentation part 2.0502197 magnetization
Broyden mixing:
rms(total) = 0.60780E-03 rms(broyden)= 0.60754E-03
rms(prec ) = 0.79613E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0303
7.3465 3.9101 2.5327 2.5327 1.7826 1.1422 1.1422 1.1462 1.1462 1.0423
1.0423 0.9350 0.6933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.38973120
-Hartree energ DENC = -3071.78198243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67236016
PAW double counting = 5807.63941400 -5746.13986496
entropy T*S EENTRO = 0.01586983
eigenvalues EBANDS = -566.66191099
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23123199 eV
energy without entropy = -91.24710182 energy(sigma->0) = -91.23652194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 495
total energy-change (2. order) :-0.8518668E-04 (-0.2074254E-05)
number of electron 50.0000064 magnetization
augmentation part 2.0500777 magnetization
Broyden mixing:
rms(total) = 0.61632E-03 rms(broyden)= 0.61597E-03
rms(prec ) = 0.79777E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0127
7.5617 4.2513 2.5320 2.5320 1.8293 1.0991 0.9485 0.9796 1.1223 1.1223
1.0951 1.0951 1.0047 1.0047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.38973120
-Hartree energ DENC = -3071.76737110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67177014
PAW double counting = 5807.57761726 -5746.07799323
entropy T*S EENTRO = 0.01589506
eigenvalues EBANDS = -566.67611770
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23131718 eV
energy without entropy = -91.24721224 energy(sigma->0) = -91.23661553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2147981E-04 (-0.5313004E-06)
number of electron 50.0000064 magnetization
augmentation part 2.0501075 magnetization
Broyden mixing:
rms(total) = 0.45344E-03 rms(broyden)= 0.45334E-03
rms(prec ) = 0.58859E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9971
7.6907 4.5204 2.6047 2.6047 1.8975 1.1683 1.1683 1.1605 1.1605 1.0584
1.0584 0.9521 0.9032 1.0047 1.0047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.38973120
-Hartree energ DENC = -3071.76195381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67150297
PAW double counting = 5807.71040217 -5746.21075451
entropy T*S EENTRO = 0.01587672
eigenvalues EBANDS = -566.68129459
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23133866 eV
energy without entropy = -91.24721538 energy(sigma->0) = -91.23663090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.1730692E-04 (-0.7732805E-06)
number of electron 50.0000064 magnetization
augmentation part 2.0501612 magnetization
Broyden mixing:
rms(total) = 0.26558E-03 rms(broyden)= 0.26502E-03
rms(prec ) = 0.34580E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9836
7.8475 4.7055 2.8673 2.4633 1.7258 1.7258 1.0894 1.0894 1.1287 1.1287
1.1522 1.1522 0.9750 0.9750 0.9101 0.8017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.38973120
-Hartree energ DENC = -3071.76518445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67167924
PAW double counting = 5807.65366453 -5746.15400390
entropy T*S EENTRO = 0.01585279
eigenvalues EBANDS = -566.67824658
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23135597 eV
energy without entropy = -91.24720875 energy(sigma->0) = -91.23664023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.7800371E-05 (-0.2460443E-06)
number of electron 50.0000064 magnetization
augmentation part 2.0501612 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.38973120
-Hartree energ DENC = -3071.76960531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67198948
PAW double counting = 5807.86113455 -5746.36160837
entropy T*S EENTRO = 0.01586505
eigenvalues EBANDS = -566.67402157
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23136377 eV
energy without entropy = -91.24722882 energy(sigma->0) = -91.23665212
--------------------------------------------------------------------------------------------------------
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 -79.6994 2 -79.7296 3 -79.6783 4 -79.7548 5 -93.1287
6 -93.1866 7 -93.2176 8 -93.1919 9 -39.7344 10 -39.6593
11 -39.6072 12 -39.6146 13 -39.7407 14 -39.7193 15 -40.5336
16 -39.7036 17 -39.7651 18 -40.5433
E-fermi : -5.7362 XC(G=0): -2.5808 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3452 2.00000
2 -23.8023 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
13.685 -16.768 -0.022 -0.023 -0.003 0.027 0.028 0.004
-16.768 20.576 0.028 0.029 0.004 -0.035 -0.036 -0.005
-0.022 0.028 -10.240 0.013 -0.042 12.647 -0.017 0.056
-0.023 0.029 0.013 -10.250 0.061 -0.017 12.661 -0.082
-0.003 0.004 -0.042 0.061 -10.357 0.056 -0.082 12.804
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0.028 -0.036 -0.017 12.661 -0.082 0.023 -15.559 0.110
0.004 -0.005 0.056 -0.082 12.804 -0.075 0.110 -15.751
total augmentation occupancy for first ion, spin component: 1
3.024 0.581 0.077 0.076 0.010 0.031 0.031 0.004
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0.004 0.002 0.056 -0.083 0.430 0.016 -0.023 0.082
------------------------ 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 339.03307 1118.54168 -353.18713 -52.82723 -128.04984 -707.32824
Hartree 988.75271 1598.88631 484.12104 -44.50747 -83.25287 -460.37223
E(xc) -204.25245 -203.87914 -204.63407 0.05854 -0.15570 -0.64293
Local -1902.56425 -3279.33130 -720.42811 100.12433 205.37980 1143.77566
n-local 15.25039 15.17935 14.70514 -0.89355 0.30611 1.25461
augment 7.34388 6.99644 7.90153 0.03841 0.12081 0.70595
Kinetic 744.72802 732.82427 760.95283 -1.47271 5.81789 22.23633
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.1755728 -3.2493402 -3.0357157 0.5203163 0.1662151 -0.3708498
in kB -6.6900081 -5.2060192 -4.8637549 0.8336390 0.2663060 -0.5941671
external PRESSURE = -5.5865941 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
-----------------------------------------------------------------------------------------------
-.320E+02 0.172E+03 0.656E+02 0.306E+02 -.181E+03 -.748E+02 0.144E+01 0.883E+01 0.930E+01 -.122E-03 -.539E-03 -.255E-03
-.187E+03 -.694E+02 0.114E+03 0.203E+03 0.763E+02 -.124E+03 -.164E+02 -.678E+01 0.101E+02 0.273E-03 0.908E-04 -.350E-03
0.962E+02 0.639E+02 -.215E+03 -.978E+02 -.715E+02 0.239E+03 0.165E+01 0.765E+01 -.241E+02 -.202E-04 0.451E-04 0.144E-04
0.125E+03 -.117E+03 0.765E+02 -.141E+03 0.115E+03 -.921E+02 0.153E+02 0.241E+01 0.158E+02 -.390E-03 0.168E-03 -.159E-03
0.103E+03 0.152E+03 -.122E+02 -.105E+03 -.155E+03 0.119E+02 0.257E+01 0.292E+01 0.284E+00 0.383E-03 -.246E-03 -.329E-03
-.166E+03 0.907E+02 0.343E+02 0.169E+03 -.932E+02 -.346E+02 -.270E+01 0.227E+01 0.321E+00 -.416E-03 0.354E-03 -.114E-03
0.101E+03 -.110E+03 -.130E+03 -.102E+03 0.112E+03 0.131E+03 0.527E+00 -.193E+01 -.137E+01 0.714E-04 0.446E-03 -.245E-03
-.535E+02 -.161E+03 0.716E+02 0.536E+02 0.165E+03 -.717E+02 0.552E-02 -.409E+01 -.212E+00 -.154E-05 -.397E-03 0.166E-04
0.611E+01 0.427E+02 -.288E+02 -.588E+01 -.455E+02 0.307E+02 -.203E+00 0.268E+01 -.185E+01 0.554E-05 -.108E-03 0.137E-04
0.439E+02 0.191E+02 0.291E+02 -.463E+02 -.193E+02 -.313E+02 0.237E+01 0.154E+00 0.214E+01 -.191E-04 -.215E-04 -.224E-04
-.276E+02 0.272E+02 0.397E+02 0.286E+02 -.286E+02 -.423E+02 -.103E+01 0.152E+01 0.259E+01 0.126E-04 -.447E-04 -.829E-04
-.422E+02 0.152E+02 -.285E+02 0.441E+02 -.155E+02 0.307E+02 -.199E+01 0.552E+00 -.229E+01 0.395E-04 0.786E-05 0.532E-04
0.487E+02 -.196E+02 -.124E+02 -.515E+02 0.203E+02 0.124E+02 0.303E+01 -.798E+00 -.379E-01 -.223E-04 0.297E-04 0.419E-04
-.116E+02 -.298E+02 -.450E+02 0.130E+02 0.312E+02 0.471E+02 -.164E+01 -.159E+01 -.210E+01 0.715E-05 0.816E-04 0.474E-04
-.170E+01 -.185E+02 0.131E+02 0.360E+01 0.221E+02 -.152E+02 -.203E+01 -.387E+01 0.225E+01 0.569E-04 0.218E-04 0.215E-04
0.652E+01 -.292E+02 0.463E+02 -.723E+01 0.304E+02 -.491E+02 0.996E+00 -.131E+01 0.273E+01 -.742E-06 0.509E-04 -.602E-04
-.296E+02 -.403E+02 -.190E+02 0.312E+02 0.426E+02 0.210E+02 -.157E+01 -.210E+01 -.189E+01 -.345E-04 0.658E-04 0.226E-04
0.182E+02 0.987E+00 -.886E+01 -.202E+02 -.454E+01 0.109E+02 0.206E+01 0.384E+01 -.225E+01 0.493E-04 0.425E-05 0.423E-04
-----------------------------------------------------------------------------------------------
-.238E+01 -.103E+02 -.944E+01 -.107E-12 -.693E-13 -.338E-13 0.238E+01 0.104E+02 0.942E+01 -.128E-03 0.961E-05 -.134E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70762 2.41498 4.92379 0.044472 -0.098864 0.062452
5.99530 4.66950 4.18918 -0.202433 0.106235 0.039615
3.06432 3.48037 6.82022 0.010867 0.073601 -0.074382
3.54401 5.45507 5.07985 -0.075218 0.082868 0.184536
3.32191 2.21811 5.77957 0.086382 0.175252 0.012448
6.15961 3.06315 4.51622 0.023563 -0.247611 -0.015897
2.91286 5.10369 6.56453 -0.003049 0.141813 0.074541
4.96065 5.94757 4.39824 0.019312 -0.228515 -0.237852
3.41617 1.00308 6.61332 0.027582 -0.115639 0.067120
2.21659 2.14535 4.79179 -0.086512 -0.034439 -0.022624
6.64182 2.35757 3.29426 -0.053550 0.127991 0.012013
7.12875 2.81693 5.63984 -0.160259 0.236551 -0.122781
1.46334 5.48732 6.58068 0.225781 -0.071770 -0.029975
3.70342 5.86595 7.58807 -0.148539 -0.192467 -0.024096
3.49223 8.91500 4.90355 -0.138002 -0.261160 0.146947
4.52621 6.55467 3.10825 0.282145 -0.118285 -0.031750
5.66997 6.90990 5.26738 0.040112 0.141812 0.124485
3.17606 8.31697 5.25185 0.107346 0.282628 -0.164800
-----------------------------------------------------------------------------------
total drift: 0.004700 0.034535 -0.020051
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2313637677 eV
energy without entropy= -91.2472288175 energy(sigma->0) = -91.23665212
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.983 0.004 4.219
2 1.236 2.965 0.005 4.206
3 1.241 2.957 0.006 4.205
4 1.239 2.966 0.005 4.211
5 0.673 0.956 0.304 1.933
6 0.669 0.947 0.304 1.920
7 0.674 0.951 0.297 1.922
8 0.674 0.951 0.299 1.924
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.152 0.001 0.000 0.152
12 0.150 0.001 0.000 0.151
13 0.150 0.001 0.000 0.151
14 0.151 0.001 0.000 0.151
15 0.155 0.001 0.000 0.156
16 0.151 0.001 0.000 0.152
17 0.153 0.001 0.000 0.154
18 0.155 0.001 0.000 0.156
--------------------------------------------------
tot 9.16 15.68 1.22 26.07
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.365
User time (sec): 159.085
System time (sec): 1.280
Elapsed time (sec): 160.594
Maximum memory used (kb): 887364.
Average memory used (kb): N/A
Minor page faults: 172448
Major page faults: 0
Voluntary context switches: 4436