./iterations/neb0_image09_iter263_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 08:46:53
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.214 0.495- 6 1.64 5 1.64
2 0.570 0.450 0.408- 8 1.64 6 1.65
3 0.323 0.350 0.674- 5 1.64 7 1.65
4 0.375 0.580 0.541- 8 1.64 7 1.64
5 0.333 0.215 0.582- 9 1.48 10 1.49 3 1.64 1 1.64
6 0.607 0.295 0.446- 11 1.49 12 1.49 1 1.64 2 1.65
7 0.301 0.514 0.672- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.512 0.597 0.453- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.334 0.098 0.673- 5 1.48
10 0.219 0.210 0.486- 5 1.49
11 0.659 0.228 0.324- 6 1.49
12 0.707 0.293 0.557- 6 1.49
13 0.156 0.545 0.660- 7 1.49
14 0.359 0.567 0.797- 7 1.49
15 0.314 0.917 0.435- 18 0.75
16 0.476 0.672 0.329- 8 1.48
17 0.615 0.668 0.534- 8 1.49
18 0.278 0.859 0.465- 15 0.75
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)
0.472468490 0.213512600 0.494610130
0.570498340 0.450380990 0.407786560
0.322739630 0.350494250 0.673828870
0.374793530 0.580437240 0.541331590
0.333177110 0.214761460 0.581789630
0.606678810 0.294560090 0.446282660
0.300534670 0.513549450 0.671795680
0.512095220 0.597018840 0.452563730
0.334212560 0.098075470 0.673413380
0.219033760 0.210016310 0.486284640
0.658803560 0.228364540 0.323892130
0.706642340 0.293350940 0.557002410
0.155678910 0.544642480 0.659906140
0.359381080 0.567010170 0.797479680
0.314125090 0.917398620 0.435277320
0.476498260 0.671801430 0.329346270
0.615195430 0.667805460 0.533629700
0.277529360 0.859337580 0.464837140
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)
0.47246849 0.21351260 0.49461013
0.57049834 0.45038099 0.40778656
0.32273963 0.35049425 0.67382887
0.37479353 0.58043724 0.54133159
0.33317711 0.21476146 0.58178963
0.60667881 0.29456009 0.44628266
0.30053467 0.51354945 0.67179568
0.51209522 0.59701884 0.45256373
0.33421256 0.09807547 0.67341338
0.21903376 0.21001631 0.48628464
0.65880356 0.22836454 0.32389213
0.70664234 0.29335094 0.55700241
0.15567891 0.54464248 0.65990614
0.35938108 0.56701017 0.79747968
0.31412509 0.91739862 0.43527732
0.47649826 0.67180143 0.32934627
0.61519543 0.66780546 0.53362970
0.27752936 0.85933758 0.46483714
position of ions in cartesian coordinates (Angst):
4.72468490 2.13512600 4.94610130
5.70498340 4.50380990 4.07786560
3.22739630 3.50494250 6.73828870
3.74793530 5.80437240 5.41331590
3.33177110 2.14761460 5.81789630
6.06678810 2.94560090 4.46282660
3.00534670 5.13549450 6.71795680
5.12095220 5.97018840 4.52563730
3.34212560 0.98075470 6.73413380
2.19033760 2.10016310 4.86284640
6.58803560 2.28364540 3.23892130
7.06642340 2.93350940 5.57002410
1.55678910 5.44642480 6.59906140
3.59381080 5.67010170 7.97479680
3.14125090 9.17398620 4.35277320
4.76498260 6.71801430 3.29346270
6.15195430 6.67805460 5.33629700
2.77529360 8.59337580 4.64837140
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1350
Maximum index for augmentation-charges 4062 (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) : 0.3741687E+03 (-0.1428202E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.75156642
-Hartree energ DENC = -2859.93580476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05456372
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02025631
eigenvalues EBANDS = -267.44671345
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.16868622 eV
energy without entropy = 374.14842991 energy(sigma->0) = 374.16193412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3708669E+03 (-0.3581980E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.75156642
-Hartree energ DENC = -2859.93580476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05456372
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145370
eigenvalues EBANDS = -638.29477522
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.30182184 eV
energy without entropy = 3.30036814 energy(sigma->0) = 3.30133727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1001663E+03 (-0.9984158E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.75156642
-Hartree energ DENC = -2859.93580476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05456372
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01427231
eigenvalues EBANDS = -738.47393528
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.86451961 eV
energy without entropy = -96.87879192 energy(sigma->0) = -96.86927705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4434135E+01 (-0.4423799E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.75156642
-Hartree energ DENC = -2859.93580476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05456372
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01752082
eigenvalues EBANDS = -742.91131924
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29865506 eV
energy without entropy = -101.31617588 energy(sigma->0) = -101.30449534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8596570E-01 (-0.8592922E-01)
number of electron 50.0000016 magnetization
augmentation part 2.7043292 magnetization
Broyden mixing:
rms(total) = 0.22734E+01 rms(broyden)= 0.22725E+01
rms(prec ) = 0.27773E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.75156642
-Hartree energ DENC = -2859.93580476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05456372
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01717398
eigenvalues EBANDS = -742.99693810
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.38462076 eV
energy without entropy = -101.40179474 energy(sigma->0) = -101.39034542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8698994E+01 (-0.3105493E+01)
number of electron 50.0000010 magnetization
augmentation part 2.1350318 magnetization
Broyden mixing:
rms(total) = 0.11918E+01 rms(broyden)= 0.11914E+01
rms(prec ) = 0.13243E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1890
1.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.75156642
-Hartree energ DENC = -2962.16148909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90771527
PAW double counting = 3158.95702689 -3097.35528151
entropy T*S EENTRO = 0.01765545
eigenvalues EBANDS = -637.43797161
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68562698 eV
energy without entropy = -92.70328243 energy(sigma->0) = -92.69151213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8727753E+00 (-0.1725176E+00)
number of electron 50.0000010 magnetization
augmentation part 2.0491058 magnetization
Broyden mixing:
rms(total) = 0.47960E+00 rms(broyden)= 0.47953E+00
rms(prec ) = 0.58327E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2762
1.1133 1.4391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.75156642
-Hartree energ DENC = -2988.59331422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09657609
PAW double counting = 4878.72674674 -4817.25189102
entropy T*S EENTRO = 0.01541867
eigenvalues EBANDS = -612.19310554
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81285167 eV
energy without entropy = -91.82827035 energy(sigma->0) = -91.81799123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3763059E+00 (-0.5426146E-01)
number of electron 50.0000011 magnetization
augmentation part 2.0675455 magnetization
Broyden mixing:
rms(total) = 0.16287E+00 rms(broyden)= 0.16286E+00
rms(prec ) = 0.22169E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
2.1947 1.1118 1.1118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.75156642
-Hartree energ DENC = -3004.22306476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40414844
PAW double counting = 5649.34908522 -5587.88755473
entropy T*S EENTRO = 0.01403629
eigenvalues EBANDS = -597.47991386
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43654579 eV
energy without entropy = -91.45058208 energy(sigma->0) = -91.44122455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8119916E-01 (-0.1325184E-01)
number of electron 50.0000012 magnetization
augmentation part 2.0699513 magnetization
Broyden mixing:
rms(total) = 0.42286E-01 rms(broyden)= 0.42265E-01
rms(prec ) = 0.84985E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5793
2.4350 1.0971 1.0971 1.6879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.75156642
-Hartree energ DENC = -3019.93830741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40918493
PAW double counting = 5950.97977704 -5889.57094392
entropy T*S EENTRO = 0.01400514
eigenvalues EBANDS = -582.63578002
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35534663 eV
energy without entropy = -91.36935177 energy(sigma->0) = -91.36001501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8174643E-02 (-0.4493191E-02)
number of electron 50.0000011 magnetization
augmentation part 2.0591915 magnetization
Broyden mixing:
rms(total) = 0.30242E-01 rms(broyden)= 0.30229E-01
rms(prec ) = 0.52924E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6467
2.4817 2.4817 0.9481 1.1609 1.1609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.75156642
-Hartree energ DENC = -3029.81584805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79739502
PAW double counting = 5962.71274924 -5901.31930614
entropy T*S EENTRO = 0.01435323
eigenvalues EBANDS = -573.12323290
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34717199 eV
energy without entropy = -91.36152522 energy(sigma->0) = -91.35195640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4545760E-02 (-0.1288538E-02)
number of electron 50.0000012 magnetization
augmentation part 2.0665348 magnetization
Broyden mixing:
rms(total) = 0.13922E-01 rms(broyden)= 0.13914E-01
rms(prec ) = 0.29430E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6646
2.8122 1.9587 1.9587 0.9453 1.1564 1.1564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.75156642
-Hartree energ DENC = -3030.96277481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70360459
PAW double counting = 5884.01011727 -5822.56957172
entropy T*S EENTRO = 0.01428682
eigenvalues EBANDS = -571.93409750
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35171775 eV
energy without entropy = -91.36600456 energy(sigma->0) = -91.35648002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3098969E-02 (-0.2869065E-03)
number of electron 50.0000012 magnetization
augmentation part 2.0670081 magnetization
Broyden mixing:
rms(total) = 0.11190E-01 rms(broyden)= 0.11189E-01
rms(prec ) = 0.19211E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7823
3.6113 2.5265 2.0648 1.1532 1.1532 0.9644 1.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.75156642
-Hartree energ DENC = -3033.97251864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80281787
PAW double counting = 5900.73446210 -5839.29093364
entropy T*S EENTRO = 0.01426603
eigenvalues EBANDS = -569.02962805
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35481671 eV
energy without entropy = -91.36908275 energy(sigma->0) = -91.35957206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.3562781E-02 (-0.1748206E-03)
number of electron 50.0000012 magnetization
augmentation part 2.0641431 magnetization
Broyden mixing:
rms(total) = 0.41960E-02 rms(broyden)= 0.41919E-02
rms(prec ) = 0.85776E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8744
4.4736 2.5576 2.1820 1.4913 0.9576 1.0209 1.1559 1.1559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.75156642
-Hartree energ DENC = -3035.65437948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82359974
PAW double counting = 5902.93203493 -5841.49081523
entropy T*S EENTRO = 0.01432168
eigenvalues EBANDS = -567.36985874
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35837950 eV
energy without entropy = -91.37270117 energy(sigma->0) = -91.36315339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3333227E-02 (-0.5553075E-04)
number of electron 50.0000012 magnetization
augmentation part 2.0642775 magnetization
Broyden mixing:
rms(total) = 0.29597E-02 rms(broyden)= 0.29580E-02
rms(prec ) = 0.50560E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9388
5.5924 2.6904 2.3061 1.6361 0.9261 1.0728 1.0728 1.0763 1.0763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.75156642
-Hartree energ DENC = -3036.14720420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82295241
PAW double counting = 5906.50403756 -5845.06275110
entropy T*S EENTRO = 0.01434201
eigenvalues EBANDS = -566.87980702
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36171272 eV
energy without entropy = -91.37605473 energy(sigma->0) = -91.36649339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1391335E-02 (-0.1303580E-04)
number of electron 50.0000012 magnetization
augmentation part 2.0638256 magnetization
Broyden mixing:
rms(total) = 0.29836E-02 rms(broyden)= 0.29833E-02
rms(prec ) = 0.42810E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9743
6.1014 2.7400 2.1361 2.0695 0.9520 0.9520 1.2370 1.2370 1.1590 1.1590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.75156642
-Hartree energ DENC = -3036.33714561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82722424
PAW double counting = 5907.72585518 -5846.28627245
entropy T*S EENTRO = 0.01433734
eigenvalues EBANDS = -566.69382038
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36310406 eV
energy without entropy = -91.37744140 energy(sigma->0) = -91.36788317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1293669E-02 (-0.3018384E-04)
number of electron 50.0000012 magnetization
augmentation part 2.0648467 magnetization
Broyden mixing:
rms(total) = 0.19036E-02 rms(broyden)= 0.19014E-02
rms(prec ) = 0.26453E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0012
6.8411 3.2103 2.5329 2.0106 1.1580 1.1580 1.1654 0.9403 0.9403 1.0279
1.0279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.75156642
-Hartree energ DENC = -3036.19125137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81402612
PAW double counting = 5901.08632484 -5839.64396303
entropy T*S EENTRO = 0.01431470
eigenvalues EBANDS = -566.83056660
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36439773 eV
energy without entropy = -91.37871243 energy(sigma->0) = -91.36916929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2554162E-03 (-0.3904249E-05)
number of electron 50.0000012 magnetization
augmentation part 2.0648031 magnetization
Broyden mixing:
rms(total) = 0.12756E-02 rms(broyden)= 0.12754E-02
rms(prec ) = 0.16925E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0070
7.1060 3.4601 2.5792 2.1228 1.5935 1.1204 1.1204 1.1408 1.1408 0.9403
0.9403 0.8197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.75156642
-Hartree energ DENC = -3036.22035818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81524298
PAW double counting = 5902.75141490 -5841.30973350
entropy T*S EENTRO = 0.01432398
eigenvalues EBANDS = -566.80226095
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36465314 eV
energy without entropy = -91.37897712 energy(sigma->0) = -91.36942780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2445254E-03 (-0.5502925E-05)
number of electron 50.0000012 magnetization
augmentation part 2.0646817 magnetization
Broyden mixing:
rms(total) = 0.10062E-02 rms(broyden)= 0.10053E-02
rms(prec ) = 0.12832E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0230
7.2673 4.0501 2.5162 2.5162 1.8283 1.1439 1.1439 1.0623 1.0623 0.9073
0.9073 0.9472 0.9472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.75156642
-Hartree energ DENC = -3036.19451189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81429455
PAW double counting = 5902.72208022 -5841.28033734
entropy T*S EENTRO = 0.01433134
eigenvalues EBANDS = -566.82747216
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36489767 eV
energy without entropy = -91.37922901 energy(sigma->0) = -91.36967478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.9132598E-04 (-0.8470172E-06)
number of electron 50.0000012 magnetization
augmentation part 2.0646023 magnetization
Broyden mixing:
rms(total) = 0.52426E-03 rms(broyden)= 0.52420E-03
rms(prec ) = 0.68251E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0468
7.6525 4.3981 2.7294 2.3874 1.9385 1.0515 1.0515 1.1702 1.1702 1.1622
1.1622 0.9383 0.9216 0.9216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.75156642
-Hartree energ DENC = -3036.18347504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81408305
PAW double counting = 5902.99078008 -5841.54919261
entropy T*S EENTRO = 0.01432915
eigenvalues EBANDS = -566.83823125
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36498899 eV
energy without entropy = -91.37931814 energy(sigma->0) = -91.36976538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3396766E-04 (-0.1500653E-05)
number of electron 50.0000012 magnetization
augmentation part 2.0644876 magnetization
Broyden mixing:
rms(total) = 0.33101E-03 rms(broyden)= 0.33029E-03
rms(prec ) = 0.43594E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9936
7.7051 4.5482 2.7086 2.4989 1.8656 0.9968 0.9968 1.1824 1.1824 1.2314
1.1421 1.1421 0.9367 0.9367 0.8306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.75156642
-Hartree energ DENC = -3036.19962725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81521198
PAW double counting = 5903.41894523 -5841.97759690
entropy T*S EENTRO = 0.01432617
eigenvalues EBANDS = -566.82299981
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36502296 eV
energy without entropy = -91.37934913 energy(sigma->0) = -91.36979835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.1334276E-04 (-0.2394259E-06)
number of electron 50.0000012 magnetization
augmentation part 2.0644957 magnetization
Broyden mixing:
rms(total) = 0.24489E-03 rms(broyden)= 0.24486E-03
rms(prec ) = 0.31532E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0261
7.8807 4.8108 2.7467 2.6578 2.0177 1.6516 1.0350 1.0350 1.2753 1.2753
1.1438 1.1438 0.9458 0.9458 0.9265 0.9265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.75156642
-Hartree energ DENC = -3036.19373482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81480839
PAW double counting = 5903.32399573 -5841.88259157
entropy T*S EENTRO = 0.01432710
eigenvalues EBANDS = -566.82855875
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36503630 eV
energy without entropy = -91.37936340 energy(sigma->0) = -91.36981200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 429
total energy-change (2. order) :-0.6820048E-05 (-0.1803463E-06)
number of electron 50.0000012 magnetization
augmentation part 2.0644957 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.75156642
-Hartree energ DENC = -3036.19364548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81483775
PAW double counting = 5903.37585195 -5841.93444722
entropy T*S EENTRO = 0.01432801
eigenvalues EBANDS = -566.82868575
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36504312 eV
energy without entropy = -91.37937114 energy(sigma->0) = -91.36981913
--------------------------------------------------------------------------------------------------------
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 -79.6958 2 -79.7075 3 -79.7325 4 -79.7444 5 -93.1366
6 -93.1477 7 -93.1748 8 -93.1421 9 -39.6762 10 -39.6557
11 -39.6804 12 -39.6401 13 -39.7139 14 -39.7105 15 -40.4393
16 -39.6671 17 -39.6605 18 -40.4405
E-fermi : -5.7112 XC(G=0): -2.6028 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3232 2.00000
2 -23.7989 2.00000
3 -23.7927 2.00000
4 -23.2449 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
13.682 -16.764 -0.039 -0.019 0.002 0.049 0.023 -0.002
-16.764 20.571 0.050 0.024 -0.002 -0.063 -0.030 0.003
-0.039 0.050 -10.247 0.012 -0.036 12.657 -0.016 0.049
-0.019 0.024 0.012 -10.253 0.064 -0.016 12.665 -0.086
0.002 -0.002 -0.036 0.064 -10.349 0.049 -0.086 12.794
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0.023 -0.030 -0.016 12.665 -0.086 0.022 -15.564 0.115
-0.002 0.003 0.049 -0.086 12.794 -0.065 0.115 -15.737
total augmentation occupancy for first ion, spin component: 1
3.017 0.577 0.138 0.064 -0.007 0.056 0.026 -0.003
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0.138 0.127 2.261 -0.028 0.072 0.276 -0.017 0.050
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-0.003 -0.001 0.050 -0.087 0.417 0.014 -0.024 0.079
------------------------ 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 135.13783 1244.01639 -310.40476 -39.34374 -35.29732 -729.48464
Hartree 830.30408 1687.91307 517.97437 -34.49802 -23.22855 -471.41630
E(xc) -204.57043 -203.95025 -204.86479 0.05584 -0.07630 -0.65245
Local -1543.91569 -3488.34309 -798.34051 76.24202 55.59568 1175.63890
n-local 14.86388 13.74882 15.32035 -0.43266 0.24180 0.96495
augment 7.63110 6.97989 8.00180 0.00488 0.04728 0.78379
Kinetic 750.06673 729.28544 761.72478 -1.93704 2.80223 23.93008
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9494406 -2.8166621 -3.0557011 0.0912867 0.0848152 -0.2356497
in kB -4.7255268 -4.5127922 -4.8957750 0.1462574 0.1358890 -0.3775525
external PRESSURE = -4.7113647 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
-----------------------------------------------------------------------------------------------
-.347E+02 0.184E+03 0.576E+02 0.355E+02 -.200E+03 -.652E+02 -.827E+00 0.160E+02 0.762E+01 0.318E-04 0.188E-04 0.480E-04
-.130E+03 -.438E+02 0.156E+03 0.135E+03 0.453E+02 -.172E+03 -.426E+01 -.152E+01 0.167E+02 0.667E-04 0.177E-03 -.139E-03
0.842E+02 0.556E+02 -.186E+03 -.818E+02 -.609E+02 0.204E+03 -.243E+01 0.535E+01 -.185E+02 0.723E-06 -.766E-05 0.395E-03
0.902E+02 -.159E+03 0.187E+02 -.103E+03 0.168E+03 -.272E+02 0.125E+02 -.979E+01 0.849E+01 0.156E-03 0.541E-04 0.724E-04
0.114E+03 0.139E+03 -.188E+02 -.117E+03 -.141E+03 0.188E+02 0.258E+01 0.230E+01 0.467E-01 0.202E-04 0.253E-03 0.281E-03
-.166E+03 0.805E+02 0.419E+02 0.169E+03 -.819E+02 -.418E+02 -.321E+01 0.144E+01 -.103E+00 -.773E-04 0.107E-03 -.328E-04
0.105E+03 -.915E+02 -.132E+03 -.107E+03 0.932E+02 0.134E+03 0.166E+01 -.175E+01 -.226E+01 0.740E-04 -.319E-03 0.182E-03
-.772E+02 -.155E+03 0.608E+02 0.787E+02 0.157E+03 -.615E+02 -.154E+01 -.295E+01 0.643E+00 0.542E-04 -.521E-04 -.540E-04
0.925E+01 0.406E+02 -.316E+02 -.923E+01 -.432E+02 0.336E+02 -.266E-01 0.254E+01 -.199E+01 -.232E-04 -.358E-04 0.498E-04
0.451E+02 0.154E+02 0.269E+02 -.475E+02 -.156E+02 -.290E+02 0.242E+01 0.110E+00 0.203E+01 -.293E-04 0.702E-05 0.143E-04
-.287E+02 0.253E+02 0.402E+02 0.299E+02 -.267E+02 -.428E+02 -.112E+01 0.143E+01 0.265E+01 0.197E-04 -.126E-04 -.655E-04
-.452E+02 0.953E+01 -.280E+02 0.473E+02 -.955E+01 0.303E+02 -.211E+01 0.331E-01 -.233E+01 0.251E-04 0.296E-04 0.418E-04
0.505E+02 -.169E+02 -.929E+01 -.536E+02 0.175E+02 0.904E+01 0.311E+01 -.671E+00 0.261E+00 -.204E-04 -.991E-05 0.553E-04
-.675E+01 -.233E+02 -.489E+02 0.801E+01 0.245E+02 0.516E+02 -.126E+01 -.114E+01 -.270E+01 0.140E-04 0.131E-04 0.494E-04
-.233E+00 -.131E+02 0.173E+02 0.279E+01 0.171E+02 -.194E+02 -.250E+01 -.394E+01 0.203E+01 0.340E-04 -.242E-04 0.232E-04
0.263E+01 -.316E+02 0.433E+02 -.339E+01 0.332E+02 -.460E+02 0.783E+00 -.162E+01 0.267E+01 0.163E-04 0.326E-04 -.405E-04
-.388E+02 -.332E+02 -.181E+02 0.410E+02 0.347E+02 0.198E+02 -.218E+01 -.150E+01 -.171E+01 -.215E-04 0.494E-05 0.977E-05
0.224E+02 0.872E+01 -.116E+01 -.250E+02 -.128E+02 0.322E+01 0.250E+01 0.398E+01 -.201E+01 0.540E-04 0.101E-04 0.235E-04
-----------------------------------------------------------------------------------------------
-.413E+01 -.834E+01 -.115E+02 -.995E-13 0.835E-13 -.355E-13 0.412E+01 0.832E+01 0.115E+02 0.396E-03 0.245E-03 0.913E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72468 2.13513 4.94610 -0.030005 -0.034908 0.007792
5.70498 4.50381 4.07787 0.049094 -0.095559 -0.003237
3.22740 3.50494 6.73829 -0.022437 0.078125 0.040269
3.74794 5.80437 5.41332 -0.031962 0.019542 0.050247
3.33177 2.14761 5.81790 0.030465 -0.034199 -0.034226
6.06679 2.94560 4.46283 0.013222 0.068378 -0.028470
3.00535 5.13549 6.71796 0.013671 -0.043693 -0.026836
5.12095 5.97019 4.52564 0.007048 0.018533 -0.031072
3.34213 0.98075 6.73413 -0.003804 0.000139 0.016358
2.19034 2.10016 4.86285 -0.013430 -0.007739 0.000406
6.58804 2.28365 3.23892 -0.017984 0.013988 0.024161
7.06642 2.93351 5.57002 -0.007915 0.010077 -0.017825
1.55679 5.44642 6.59906 -0.009864 -0.003599 0.009142
3.59381 5.67010 7.97480 0.000900 0.013814 -0.005491
3.14125 9.17399 4.35277 0.064174 0.109657 -0.070056
4.76498 6.71801 3.29346 0.027332 -0.011741 0.011074
6.15195 6.67805 5.33630 -0.003429 0.001504 0.004811
2.77529 8.59338 4.64837 -0.065075 -0.102317 0.052952
-----------------------------------------------------------------------------------
total drift: -0.016792 -0.019229 0.018198
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3650431240 eV
energy without entropy= -91.3793711367 energy(sigma->0) = -91.36981913
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.977 0.005 4.217
2 1.235 2.976 0.005 4.216
3 1.236 2.973 0.005 4.214
4 1.236 2.975 0.005 4.216
5 0.673 0.956 0.307 1.936
6 0.671 0.954 0.306 1.932
7 0.673 0.956 0.305 1.934
8 0.672 0.956 0.307 1.936
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.16 15.73 1.25 26.14
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 154.406
User time (sec): 153.678
System time (sec): 0.728
Elapsed time (sec): 154.595
Maximum memory used (kb): 884188.
Average memory used (kb): N/A
Minor page faults: 150208
Major page faults: 0
Voluntary context switches: 2684