iterations/neb0_image01_iter234_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 07:25:08
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 0.463 0.258 0.479- 6 1.64 5 1.64
2 0.556 0.478 0.350- 6 1.64 8 1.65
3 0.322 0.372 0.680- 5 1.65 7 1.65
4 0.270 0.636 0.625- 18 0.97 7 1.66
5 0.327 0.250 0.570- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.596 0.338 0.426- 11 1.49 12 1.50 1 1.64 2 1.64
7 0.254 0.512 0.733- 13 1.49 14 1.49 3 1.65 4 1.66
8 0.540 0.641 0.359- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.331 0.121 0.645- 5 1.49
10 0.209 0.259 0.479- 5 1.49
11 0.665 0.250 0.327- 6 1.49
12 0.684 0.370 0.543- 6 1.50
13 0.107 0.494 0.749- 7 1.49
14 0.323 0.544 0.862- 7 1.49
15 0.405 0.680 0.309- 8 1.49
16 0.647 0.707 0.279- 8 1.49
17 0.553 0.686 0.502- 8 1.50
18 0.358 0.676 0.613- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.463172940 0.258360700 0.478722150
0.555510180 0.477596240 0.349656830
0.322410090 0.372076580 0.680282970
0.270250400 0.636180510 0.624726500
0.326914780 0.249759650 0.570264510
0.596301330 0.337966500 0.426092870
0.254058050 0.512084270 0.733417670
0.540217090 0.641239500 0.359461000
0.330546090 0.120758430 0.644621120
0.209082790 0.259312980 0.479163970
0.664620550 0.250353600 0.327076710
0.683576250 0.370239520 0.543128050
0.107167380 0.493872090 0.749135460
0.322700750 0.544369910 0.861915670
0.405132330 0.679906710 0.309268870
0.646717500 0.706906950 0.278642530
0.553259180 0.685825020 0.502284840
0.358448240 0.675708620 0.613196170
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)
0.46317294 0.25836070 0.47872215
0.55551018 0.47759624 0.34965683
0.32241009 0.37207658 0.68028297
0.27025040 0.63618051 0.62472650
0.32691478 0.24975965 0.57026451
0.59630133 0.33796650 0.42609287
0.25405805 0.51208427 0.73341767
0.54021709 0.64123950 0.35946100
0.33054609 0.12075843 0.64462112
0.20908279 0.25931298 0.47916397
0.66462055 0.25035360 0.32707671
0.68357625 0.37023952 0.54312805
0.10716738 0.49387209 0.74913546
0.32270075 0.54436991 0.86191567
0.40513233 0.67990671 0.30926887
0.64671750 0.70690695 0.27864253
0.55325918 0.68582502 0.50228484
0.35844824 0.67570862 0.61319617
position of ions in cartesian coordinates (Angst):
4.63172940 2.58360700 4.78722150
5.55510180 4.77596240 3.49656830
3.22410090 3.72076580 6.80282970
2.70250400 6.36180510 6.24726500
3.26914780 2.49759650 5.70264510
5.96301330 3.37966500 4.26092870
2.54058050 5.12084270 7.33417670
5.40217090 6.41239500 3.59461000
3.30546090 1.20758430 6.44621120
2.09082790 2.59312980 4.79163970
6.64620550 2.50353600 3.27076710
6.83576250 3.70239520 5.43128050
1.07167380 4.93872090 7.49135460
3.22700750 5.44369910 8.61915670
4.05132330 6.79906710 3.09268870
6.46717500 7.06906950 2.78642530
5.53259180 6.85825020 5.02284840
3.58448240 6.75708620 6.13196170
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 4046 (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) : 0.3649166E+03 (-0.1429412E+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 = 830.55765858
-Hartree energ DENC = -2626.15547021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79375973
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00203675
eigenvalues EBANDS = -272.00615499
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.91664785 eV
energy without entropy = 364.91461110 energy(sigma->0) = 364.91596893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3617182E+03 (-0.3485997E+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 = 830.55765858
-Hartree energ DENC = -2626.15547021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79375973
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00253178
eigenvalues EBANDS = -633.72484090
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.19845697 eV
energy without entropy = 3.19592519 energy(sigma->0) = 3.19761304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9867700E+02 (-0.9833204E+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 = 830.55765858
-Hartree energ DENC = -2626.15547021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79375973
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02135989
eigenvalues EBANDS = -732.42066969
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.47854371 eV
energy without entropy = -95.49990360 energy(sigma->0) = -95.48566367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4708739E+01 (-0.4696365E+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 = 830.55765858
-Hartree energ DENC = -2626.15547021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79375973
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03106658
eigenvalues EBANDS = -737.13911573
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18728306 eV
energy without entropy = -100.21834964 energy(sigma->0) = -100.19763859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9357910E-01 (-0.9353169E-01)
number of electron 50.0000022 magnetization
augmentation part 2.6702322 magnetization
Broyden mixing:
rms(total) = 0.22134E+01 rms(broyden)= 0.22123E+01
rms(prec ) = 0.27239E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.55765858
-Hartree energ DENC = -2626.15547021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79375973
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03065067
eigenvalues EBANDS = -737.23227892
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28086216 eV
energy without entropy = -100.31151283 energy(sigma->0) = -100.29107905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8599471E+01 (-0.3102376E+01)
number of electron 50.0000018 magnetization
augmentation part 2.1055357 magnetization
Broyden mixing:
rms(total) = 0.11629E+01 rms(broyden)= 0.11625E+01
rms(prec ) = 0.12947E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1632
1.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.55765858
-Hartree energ DENC = -2728.98415022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.55316624
PAW double counting = 3093.69666986 -3032.10184608
entropy T*S EENTRO = 0.02426043
eigenvalues EBANDS = -631.06230082
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68139081 eV
energy without entropy = -91.70565123 energy(sigma->0) = -91.68947762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7929627E+00 (-0.1824865E+00)
number of electron 50.0000018 magnetization
augmentation part 2.0193543 magnetization
Broyden mixing:
rms(total) = 0.48376E+00 rms(broyden)= 0.48369E+00
rms(prec ) = 0.58903E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2605
1.1431 1.3780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.55765858
-Hartree energ DENC = -2754.74891505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.61724311
PAW double counting = 4695.87456414 -4634.38162597
entropy T*S EENTRO = 0.02236603
eigenvalues EBANDS = -606.46487009
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88842807 eV
energy without entropy = -90.91079409 energy(sigma->0) = -90.89588341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3753565E+00 (-0.5506745E-01)
number of electron 50.0000018 magnetization
augmentation part 2.0426394 magnetization
Broyden mixing:
rms(total) = 0.16779E+00 rms(broyden)= 0.16778E+00
rms(prec ) = 0.22730E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4678
2.2029 1.1003 1.1003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.55765858
-Hartree energ DENC = -2769.50931644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.84882250
PAW double counting = 5401.78861311 -5340.29425234
entropy T*S EENTRO = 0.02071382
eigenvalues EBANDS = -592.56046196
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51307154 eV
energy without entropy = -90.53378536 energy(sigma->0) = -90.51997615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8346972E-01 (-0.1328786E-01)
number of electron 50.0000018 magnetization
augmentation part 2.0456572 magnetization
Broyden mixing:
rms(total) = 0.42204E-01 rms(broyden)= 0.42181E-01
rms(prec ) = 0.83342E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5357
2.3966 1.1059 1.1059 1.5343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.55765858
-Hartree energ DENC = -2785.37718875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.87951317
PAW double counting = 5706.21455954 -5644.77554751
entropy T*S EENTRO = 0.01997926
eigenvalues EBANDS = -577.58372732
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42960183 eV
energy without entropy = -90.44958109 energy(sigma->0) = -90.43626158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4596669E-02 (-0.4708989E-02)
number of electron 50.0000018 magnetization
augmentation part 2.0346226 magnetization
Broyden mixing:
rms(total) = 0.32144E-01 rms(broyden)= 0.32130E-01
rms(prec ) = 0.53621E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5487
2.2880 2.2880 0.9203 1.1235 1.1235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.55765858
-Hartree energ DENC = -2794.12452196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25431245
PAW double counting = 5742.77839778 -5681.35397638
entropy T*S EENTRO = 0.01942068
eigenvalues EBANDS = -569.19144749
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42500516 eV
energy without entropy = -90.44442583 energy(sigma->0) = -90.43147872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4047169E-02 (-0.7429999E-03)
number of electron 50.0000018 magnetization
augmentation part 2.0378464 magnetization
Broyden mixing:
rms(total) = 0.12317E-01 rms(broyden)= 0.12315E-01
rms(prec ) = 0.30708E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5509
2.6706 1.9516 1.0129 1.2188 1.2258 1.2258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.55765858
-Hartree energ DENC = -2794.73755366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18397428
PAW double counting = 5685.57133575 -5624.11218800
entropy T*S EENTRO = 0.01915494
eigenvalues EBANDS = -568.54658541
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42905233 eV
energy without entropy = -90.44820726 energy(sigma->0) = -90.43543731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3502533E-02 (-0.6818148E-03)
number of electron 50.0000018 magnetization
augmentation part 2.0420386 magnetization
Broyden mixing:
rms(total) = 0.13514E-01 rms(broyden)= 0.13505E-01
rms(prec ) = 0.23296E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5072
2.6047 2.6047 0.9564 1.1210 1.1210 1.0712 1.0712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.55765858
-Hartree energ DENC = -2797.16185513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25912726
PAW double counting = 5687.09866221 -5625.62814606
entropy T*S EENTRO = 0.01880253
eigenvalues EBANDS = -566.21195545
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43255486 eV
energy without entropy = -90.45135739 energy(sigma->0) = -90.43882237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.2401285E-02 (-0.1673579E-03)
number of electron 50.0000018 magnetization
augmentation part 2.0399837 magnetization
Broyden mixing:
rms(total) = 0.75617E-02 rms(broyden)= 0.75600E-02
rms(prec ) = 0.14572E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6311
3.2450 2.6048 1.9135 0.9199 1.0838 1.0838 1.0991 1.0991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.55765858
-Hartree energ DENC = -2798.09504579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25537616
PAW double counting = 5672.18851908 -5610.71732805
entropy T*S EENTRO = 0.01876636
eigenvalues EBANDS = -565.27805368
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43495614 eV
energy without entropy = -90.45372251 energy(sigma->0) = -90.44121160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3151399E-02 (-0.1467501E-03)
number of electron 50.0000018 magnetization
augmentation part 2.0385540 magnetization
Broyden mixing:
rms(total) = 0.68964E-02 rms(broyden)= 0.68932E-02
rms(prec ) = 0.10143E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6991
4.3168 2.4206 2.4206 1.1445 1.1445 1.0597 0.8821 0.9513 0.9513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.55765858
-Hartree energ DENC = -2799.49711010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28904575
PAW double counting = 5680.65232349 -5619.18133668
entropy T*S EENTRO = 0.01860378
eigenvalues EBANDS = -563.91244355
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43810754 eV
energy without entropy = -90.45671132 energy(sigma->0) = -90.44430880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1706984E-02 (-0.3195724E-04)
number of electron 50.0000018 magnetization
augmentation part 2.0376370 magnetization
Broyden mixing:
rms(total) = 0.55814E-02 rms(broyden)= 0.55805E-02
rms(prec ) = 0.78714E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7324
4.9083 2.5629 2.4511 1.0674 1.0674 1.2282 1.0813 1.0813 0.9379 0.9379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.55765858
-Hartree energ DENC = -2800.03095520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30512445
PAW double counting = 5685.26478396 -5623.79626346
entropy T*S EENTRO = 0.01850275
eigenvalues EBANDS = -563.39381680
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43981453 eV
energy without entropy = -90.45831728 energy(sigma->0) = -90.44598211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1347122E-02 (-0.1029071E-03)
number of electron 50.0000018 magnetization
augmentation part 2.0398780 magnetization
Broyden mixing:
rms(total) = 0.35598E-02 rms(broyden)= 0.35536E-02
rms(prec ) = 0.50447E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8436
5.9453 2.8635 2.5776 1.8006 1.0218 1.0218 1.1184 1.1184 0.9746 0.9746
0.8633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.55765858
-Hartree energ DENC = -2799.92926418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28909393
PAW double counting = 5678.80085130 -5617.32779716
entropy T*S EENTRO = 0.01849217
eigenvalues EBANDS = -563.48534748
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44116165 eV
energy without entropy = -90.45965381 energy(sigma->0) = -90.44732570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.8273445E-03 (-0.1364127E-04)
number of electron 50.0000018 magnetization
augmentation part 2.0398796 magnetization
Broyden mixing:
rms(total) = 0.32301E-02 rms(broyden)= 0.32299E-02
rms(prec ) = 0.40389E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8775
6.4984 3.0763 2.3435 2.3435 1.0359 1.0359 1.1354 1.1354 1.0211 1.0211
1.0035 0.8795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.55765858
-Hartree energ DENC = -2799.97705093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28697549
PAW double counting = 5679.61504183 -5618.14260664
entropy T*S EENTRO = 0.01850616
eigenvalues EBANDS = -563.43566468
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44198899 eV
energy without entropy = -90.46049516 energy(sigma->0) = -90.44815771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3350224E-03 (-0.9698225E-05)
number of electron 50.0000018 magnetization
augmentation part 2.0397336 magnetization
Broyden mixing:
rms(total) = 0.15057E-02 rms(broyden)= 0.15047E-02
rms(prec ) = 0.19314E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9398
6.9354 3.5519 2.4585 2.3945 1.7317 1.0610 1.0610 1.1330 1.1330 0.9970
0.9970 0.8819 0.8819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.55765858
-Hartree energ DENC = -2799.93123812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28293936
PAW double counting = 5680.45672216 -5618.98364902
entropy T*S EENTRO = 0.01848126
eigenvalues EBANDS = -563.47838943
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44232402 eV
energy without entropy = -90.46080527 energy(sigma->0) = -90.44848444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1606545E-03 (-0.7326852E-05)
number of electron 50.0000018 magnetization
augmentation part 2.0390210 magnetization
Broyden mixing:
rms(total) = 0.97567E-03 rms(broyden)= 0.97426E-03
rms(prec ) = 0.12150E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9273
7.2394 4.0130 2.6454 2.1871 1.7964 1.0488 1.0488 1.1091 1.1091 1.0876
1.0876 0.9777 0.8333 0.7988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.55765858
-Hartree energ DENC = -2799.99554637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28765806
PAW double counting = 5683.93975693 -5622.46780222
entropy T*S EENTRO = 0.01846638
eigenvalues EBANDS = -563.41782723
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44248467 eV
energy without entropy = -90.46095105 energy(sigma->0) = -90.44864013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2743604E-04 (-0.4771449E-06)
number of electron 50.0000018 magnetization
augmentation part 2.0390375 magnetization
Broyden mixing:
rms(total) = 0.91459E-03 rms(broyden)= 0.91452E-03
rms(prec ) = 0.11122E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9472
7.4820 4.0927 2.5308 2.2935 2.2935 1.0842 1.0842 1.1398 1.1398 1.2152
1.2152 1.0006 0.9400 0.8480 0.8480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.55765858
-Hartree energ DENC = -2799.98708774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28721367
PAW double counting = 5683.47572154 -5622.00375240
entropy T*S EENTRO = 0.01847807
eigenvalues EBANDS = -563.42589502
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44251211 eV
energy without entropy = -90.46099018 energy(sigma->0) = -90.44867146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.4230965E-04 (-0.8666546E-06)
number of electron 50.0000018 magnetization
augmentation part 2.0390885 magnetization
Broyden mixing:
rms(total) = 0.56080E-03 rms(broyden)= 0.56068E-03
rms(prec ) = 0.71441E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9181
7.5633 4.2871 2.7224 2.7224 2.1210 1.0781 1.0781 1.3935 1.0476 1.0476
1.1101 1.1101 0.9147 0.8583 0.8583 0.7768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.55765858
-Hartree energ DENC = -2799.97528314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28691469
PAW double counting = 5682.09740526 -5620.62544996
entropy T*S EENTRO = 0.01848943
eigenvalues EBANDS = -563.43744048
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44255442 eV
energy without entropy = -90.46104385 energy(sigma->0) = -90.44871756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.6581205E-05 (-0.5067224E-06)
number of electron 50.0000018 magnetization
augmentation part 2.0390885 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 830.55765858
-Hartree energ DENC = -2799.96443528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28627240
PAW double counting = 5681.77476937 -5620.30262753
entropy T*S EENTRO = 0.01848048
eigenvalues EBANDS = -563.44783021
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44256100 eV
energy without entropy = -90.46104147 energy(sigma->0) = -90.44872116
--------------------------------------------------------------------------------------------------------
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 -79.7019 2 -79.7255 3 -79.6521 4 -79.5879 5 -93.1527
6 -93.1355 7 -92.9652 8 -92.8987 9 -39.6770 10 -39.6636
11 -39.6487 12 -39.6296 13 -39.6049 14 -39.5522 15 -39.7727
16 -39.8456 17 -39.9555 18 -43.8506
E-fermi : -5.8282 XC(G=0): -2.6616 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1783 2.00000
2 -23.9929 2.00000
3 -23.6640 2.00000
4 -23.3414 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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-16.766 20.573 0.044 0.024 -0.001 -0.056 -0.030 0.001
-0.035 0.044 -10.246 0.017 -0.040 12.656 -0.023 0.053
-0.019 0.024 0.017 -10.259 0.066 -0.023 12.674 -0.089
0.001 -0.001 -0.040 0.066 -10.346 0.053 -0.089 12.790
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0.023 -0.030 -0.023 12.674 -0.089 0.031 -15.576 0.119
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total augmentation occupancy for first ion, spin component: 1
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-0.001 -0.000 0.055 -0.091 0.411 0.016 -0.026 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -13.98276 853.83776 -9.29939 -37.18551 -80.28600 -598.08730
Hartree 714.10741 1309.64834 776.20292 -44.61507 -43.36367 -424.20112
E(xc) -203.98633 -203.48531 -204.26129 0.07754 -0.07864 -0.35856
Local -1273.58415 -2722.22086 -1360.41811 89.09019 119.03780 1007.18286
n-local 16.93477 16.48494 15.83342 0.39338 -0.62035 -0.25368
augment 6.83662 6.74835 8.14046 -0.52741 0.30825 0.60679
Kinetic 742.57168 728.11800 762.64322 -7.23310 4.96232 15.09242
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5696963 -3.3357329 -3.6257131 0.0000216 -0.0402857 -0.0185880
in kB -5.7192865 -5.3444356 -5.8090353 0.0000347 -0.0645449 -0.0297813
external PRESSURE = -5.6242524 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
-----------------------------------------------------------------------------------------------
-.264E+02 0.162E+03 0.552E+02 0.267E+02 -.176E+03 -.627E+02 -.422E+00 0.142E+02 0.765E+01 -.131E-03 -.588E-03 0.146E-03
-.516E+02 -.342E+02 0.143E+03 0.467E+02 0.288E+02 -.160E+03 0.497E+01 0.540E+01 0.173E+02 0.444E-03 0.307E-04 -.976E-03
0.131E+02 0.607E+02 -.137E+03 -.709E+00 -.640E+02 0.148E+03 -.123E+02 0.315E+01 -.116E+02 -.356E-04 -.240E-03 0.469E-03
0.102E+03 -.161E+03 0.293E+02 -.135E+03 0.169E+03 -.457E+02 0.335E+02 -.809E+01 0.164E+02 -.125E-02 0.894E-03 0.131E-03
0.106E+03 0.135E+03 0.120E+01 -.108E+03 -.137E+03 -.149E+01 0.293E+01 0.241E+01 0.300E+00 -.525E-03 -.348E-03 0.508E-03
-.156E+03 0.659E+02 0.157E+02 0.160E+03 -.669E+02 -.150E+02 -.356E+01 0.979E+00 -.701E+00 0.326E-03 0.693E-03 -.492E-03
0.855E+02 -.331E+02 -.141E+03 -.870E+02 0.345E+02 0.143E+03 0.144E+01 -.128E+01 -.257E+01 -.179E-03 0.935E-03 -.437E-03
-.212E+02 -.144E+03 0.391E+02 0.207E+02 0.148E+03 -.392E+02 0.424E+00 -.305E+01 0.678E-01 0.172E-03 -.525E-03 -.284E-03
0.764E+01 0.444E+02 -.226E+02 -.757E+01 -.471E+02 0.242E+02 -.799E-01 0.275E+01 -.159E+01 -.787E-04 -.147E-03 0.986E-04
0.440E+02 0.132E+02 0.274E+02 -.465E+02 -.130E+02 -.293E+02 0.247E+01 -.202E+00 0.193E+01 -.111E-03 -.514E-04 0.531E-04
-.319E+02 0.304E+02 0.307E+02 0.333E+02 -.323E+02 -.328E+02 -.146E+01 0.188E+01 0.213E+01 0.771E-04 -.726E-04 -.130E-03
-.416E+02 -.663E+00 -.305E+02 0.434E+02 0.131E+01 0.329E+02 -.182E+01 -.658E+00 -.244E+01 0.116E-03 0.273E-04 0.112E-03
0.483E+02 0.113E+01 -.179E+02 -.514E+02 -.149E+01 0.183E+02 0.314E+01 0.376E+00 -.340E+00 -.840E-04 0.513E-04 0.210E-04
-.996E+01 -.133E+02 -.458E+02 0.114E+02 0.139E+02 0.485E+02 -.144E+01 -.671E+00 -.271E+01 0.107E-04 0.860E-04 0.910E-04
0.287E+02 -.237E+02 0.237E+02 -.315E+02 0.245E+02 -.247E+02 0.285E+01 -.796E+00 0.105E+01 -.517E-04 0.407E-04 -.746E-04
-.285E+02 -.267E+02 0.238E+02 0.307E+02 0.281E+02 -.255E+02 -.224E+01 -.138E+01 0.171E+01 0.558E-04 0.525E-04 -.104E-03
-.168E+02 -.285E+02 -.248E+02 0.172E+02 0.294E+02 0.276E+02 -.339E+00 -.901E+00 -.280E+01 0.163E-04 0.840E-04 0.110E-03
-.712E+02 -.575E+02 0.570E+01 0.785E+02 0.610E+02 -.684E+01 -.733E+01 -.350E+01 0.114E+01 -.835E-03 -.220E-03 0.155E-03
-----------------------------------------------------------------------------------------------
-.206E+02 -.106E+02 -.249E+02 -.568E-13 0.711E-14 0.666E-13 0.207E+02 0.106E+02 0.249E+02 -.207E-02 0.703E-03 -.604E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.63173 2.58361 4.78722 -0.109492 -0.020966 0.064746
5.55510 4.77596 3.49657 0.037610 -0.026329 0.024031
3.22410 3.72077 6.80283 0.023024 -0.148472 -0.104915
2.70250 6.36181 6.24727 0.035656 -0.083379 0.062728
3.26915 2.49760 5.70265 0.090053 0.107137 0.011472
5.96301 3.37967 4.26093 0.070813 0.007884 -0.004284
2.54058 5.12084 7.33418 -0.007357 0.116266 0.007205
5.40217 6.41239 3.59461 -0.115631 -0.029734 -0.020592
3.30546 1.20758 6.44621 -0.012867 0.045941 -0.037281
2.09083 2.59313 4.79164 0.026219 -0.024741 0.040111
6.64621 2.50354 3.27077 -0.041300 0.040587 0.054623
6.83576 3.70240 5.43128 -0.035776 -0.009751 -0.052197
1.07167 4.93872 7.49135 0.054212 0.021014 -0.019946
3.22701 5.44370 8.61916 -0.037951 -0.013085 -0.040283
4.05132 6.79907 3.09269 0.062862 0.014670 0.000613
6.46718 7.06907 2.78643 0.008277 0.010489 0.006856
5.53259 6.85825 5.02285 -0.000488 0.008880 -0.000521
3.58448 6.75709 6.13196 -0.047864 -0.016412 0.007633
-----------------------------------------------------------------------------------
total drift: 0.018222 -0.015793 0.002045
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4425609973 eV
energy without entropy= -90.4610414742 energy(sigma->0) = -90.44872116
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.979 0.005 4.217
2 1.234 2.973 0.005 4.212
3 1.236 2.973 0.005 4.213
4 1.246 2.941 0.010 4.197
5 0.670 0.951 0.304 1.925
6 0.670 0.955 0.308 1.933
7 0.674 0.958 0.298 1.930
8 0.687 0.976 0.204 1.867
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.72 1.14 26.02
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 140.839
User time (sec): 139.663
System time (sec): 1.176
Elapsed time (sec): 140.936
Maximum memory used (kb): 888568.
Average memory used (kb): N/A
Minor page faults: 143150
Major page faults: 0
Voluntary context switches: 1839