iterations/neb0_image01_iter254_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 08:21:40
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 0.260 0.480- 6 1.64 5 1.64
2 0.555 0.478 0.349- 6 1.64 8 1.64
3 0.322 0.370 0.683- 5 1.64 7 1.65
4 0.272 0.633 0.622- 18 0.97 7 1.65
5 0.327 0.249 0.572- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.596 0.339 0.426- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.254 0.511 0.733- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.540 0.642 0.359- 15 1.49 16 1.49 17 1.50 2 1.64
9 0.332 0.120 0.644- 5 1.49
10 0.208 0.258 0.483- 5 1.49
11 0.663 0.251 0.327- 6 1.48
12 0.683 0.372 0.542- 6 1.49
13 0.107 0.494 0.747- 7 1.48
14 0.321 0.547 0.861- 7 1.49
15 0.407 0.681 0.305- 8 1.49
16 0.650 0.706 0.281- 8 1.49
17 0.552 0.687 0.501- 8 1.50
18 0.359 0.676 0.616- 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)
0.462511030 0.259812020 0.479806600
0.554868160 0.477957910 0.349475000
0.321579660 0.369521140 0.683396460
0.271797560 0.632517620 0.622211650
0.327315560 0.249116240 0.571710500
0.595528810 0.338782230 0.426176060
0.253875810 0.511021850 0.732985500
0.540380570 0.641538760 0.358567420
0.332059270 0.119540380 0.644138470
0.208434030 0.258178460 0.482580760
0.662574690 0.251410010 0.326866630
0.682738330 0.371854950 0.542300150
0.107091920 0.494201860 0.746764470
0.320944190 0.547225730 0.860807800
0.407184420 0.681410560 0.305467780
0.649999000 0.705824170 0.280795480
0.552370580 0.687031240 0.501085980
0.358832310 0.675572600 0.615921180
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)
0.46251103 0.25981202 0.47980660
0.55486816 0.47795791 0.34947500
0.32157966 0.36952114 0.68339646
0.27179756 0.63251762 0.62221165
0.32731556 0.24911624 0.57171050
0.59552881 0.33878223 0.42617606
0.25387581 0.51102185 0.73298550
0.54038057 0.64153876 0.35856742
0.33205927 0.11954038 0.64413847
0.20843403 0.25817846 0.48258076
0.66257469 0.25141001 0.32686663
0.68273833 0.37185495 0.54230015
0.10709192 0.49420186 0.74676447
0.32094419 0.54722573 0.86080780
0.40718442 0.68141056 0.30546778
0.64999900 0.70582417 0.28079548
0.55237058 0.68703124 0.50108598
0.35883231 0.67557260 0.61592118
position of ions in cartesian coordinates (Angst):
4.62511030 2.59812020 4.79806600
5.54868160 4.77957910 3.49475000
3.21579660 3.69521140 6.83396460
2.71797560 6.32517620 6.22211650
3.27315560 2.49116240 5.71710500
5.95528810 3.38782230 4.26176060
2.53875810 5.11021850 7.32985500
5.40380570 6.41538760 3.58567420
3.32059270 1.19540380 6.44138470
2.08434030 2.58178460 4.82580760
6.62574690 2.51410010 3.26866630
6.82738330 3.71854950 5.42300150
1.07091920 4.94201860 7.46764470
3.20944190 5.47225730 8.60807800
4.07184420 6.81410560 3.05467780
6.49999000 7.05824170 2.80795480
5.52370580 6.87031240 5.01085980
3.58832310 6.75572600 6.15921180
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3628297E+03 (-0.1433148E+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 = 837.43342057
-Hartree energ DENC = -2631.73113785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85883786
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00990354
eigenvalues EBANDS = -275.46617898
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.82966314 eV
energy without entropy = 362.81975960 energy(sigma->0) = 362.82636196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 831
total energy-change (2. order) :-0.3596768E+03 (-0.3460101E+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 = 837.43342057
-Hartree energ DENC = -2631.73113785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85883786
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00159714
eigenvalues EBANDS = -635.13464040
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.15289531 eV
energy without entropy = 3.15129817 energy(sigma->0) = 3.15236293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9873589E+02 (-0.9838602E+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 = 837.43342057
-Hartree energ DENC = -2631.73113785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85883786
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02190342
eigenvalues EBANDS = -733.89083862
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.58299663 eV
energy without entropy = -95.60490005 energy(sigma->0) = -95.59029777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4662492E+01 (-0.4650107E+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 = 837.43342057
-Hartree energ DENC = -2631.73113785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85883786
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03115176
eigenvalues EBANDS = -738.56257874
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24548841 eV
energy without entropy = -100.27664017 energy(sigma->0) = -100.25587233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9117774E-01 (-0.9114020E-01)
number of electron 50.0000126 magnetization
augmentation part 2.6712974 magnetization
Broyden mixing:
rms(total) = 0.22237E+01 rms(broyden)= 0.22227E+01
rms(prec ) = 0.27339E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.43342057
-Hartree energ DENC = -2631.73113785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85883786
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03072984
eigenvalues EBANDS = -738.65333457
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33666616 eV
energy without entropy = -100.36739599 energy(sigma->0) = -100.34690944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) : 0.8633314E+01 (-0.3094848E+01)
number of electron 50.0000107 magnetization
augmentation part 2.1082703 magnetization
Broyden mixing:
rms(total) = 0.11700E+01 rms(broyden)= 0.11696E+01
rms(prec ) = 0.13024E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1680
1.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.43342057
-Hartree energ DENC = -2734.81160299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63224341
PAW double counting = 3107.95666096 -3046.37154418
entropy T*S EENTRO = 0.02174130
eigenvalues EBANDS = -632.19942239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70335212 eV
energy without entropy = -91.72509341 energy(sigma->0) = -91.71059921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8099032E+00 (-0.1832702E+00)
number of electron 50.0000105 magnetization
augmentation part 2.0212073 magnetization
Broyden mixing:
rms(total) = 0.48450E+00 rms(broyden)= 0.48444E+00
rms(prec ) = 0.59002E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2623
1.1412 1.3835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.43342057
-Hartree energ DENC = -2760.96639873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72327940
PAW double counting = 4737.66658625 -4676.19125310
entropy T*S EENTRO = 0.01990916
eigenvalues EBANDS = -607.21414365
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89344889 eV
energy without entropy = -90.91335805 energy(sigma->0) = -90.90008528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3786350E+00 (-0.5548163E-01)
number of electron 50.0000105 magnetization
augmentation part 2.0445636 magnetization
Broyden mixing:
rms(total) = 0.16803E+00 rms(broyden)= 0.16802E+00
rms(prec ) = 0.22766E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4690
2.2058 1.1006 1.1006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.43342057
-Hartree energ DENC = -2775.83390842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96057719
PAW double counting = 5453.57025961 -5392.09588285
entropy T*S EENTRO = 0.01889658
eigenvalues EBANDS = -593.20332773
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51481386 eV
energy without entropy = -90.53371044 energy(sigma->0) = -90.52111272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8374003E-01 (-0.1349716E-01)
number of electron 50.0000105 magnetization
augmentation part 2.0477832 magnetization
Broyden mixing:
rms(total) = 0.42482E-01 rms(broyden)= 0.42459E-01
rms(prec ) = 0.83897E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5315
2.3866 1.1083 1.1083 1.5228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.43342057
-Hartree energ DENC = -2791.76318651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99418445
PAW double counting = 5765.20166867 -5703.78312204
entropy T*S EENTRO = 0.01837429
eigenvalues EBANDS = -578.16756446
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43107383 eV
energy without entropy = -90.44944812 energy(sigma->0) = -90.43719859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.4768132E-02 (-0.4636350E-02)
number of electron 50.0000105 magnetization
augmentation part 2.0366494 magnetization
Broyden mixing:
rms(total) = 0.31870E-01 rms(broyden)= 0.31857E-01
rms(prec ) = 0.53529E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5467
2.2903 2.2903 0.9132 1.1198 1.1198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.43342057
-Hartree energ DENC = -2800.53382888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36758894
PAW double counting = 5803.10560057 -5741.70122617
entropy T*S EENTRO = 0.01810934
eigenvalues EBANDS = -569.75112126
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42630570 eV
energy without entropy = -90.44441504 energy(sigma->0) = -90.43234214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3874197E-02 (-0.6671308E-03)
number of electron 50.0000105 magnetization
augmentation part 2.0391796 magnetization
Broyden mixing:
rms(total) = 0.13360E-01 rms(broyden)= 0.13358E-01
rms(prec ) = 0.31628E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5503
2.6756 1.9594 1.0323 1.1702 1.2322 1.2322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.43342057
-Hartree energ DENC = -2801.32673796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30976812
PAW double counting = 5749.36537333 -5687.92734021
entropy T*S EENTRO = 0.01779417
eigenvalues EBANDS = -568.93760911
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43017990 eV
energy without entropy = -90.44797407 energy(sigma->0) = -90.43611129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3629328E-02 (-0.7169936E-03)
number of electron 50.0000105 magnetization
augmentation part 2.0439331 magnetization
Broyden mixing:
rms(total) = 0.13354E-01 rms(broyden)= 0.13343E-01
rms(prec ) = 0.23241E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5131
2.6073 2.6073 0.9549 1.1234 1.1234 1.0878 1.0878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.43342057
-Hartree energ DENC = -2803.67510907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37809939
PAW double counting = 5747.19397668 -5685.74294136
entropy T*S EENTRO = 0.01740255
eigenvalues EBANDS = -566.67380918
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43380922 eV
energy without entropy = -90.45121177 energy(sigma->0) = -90.43961007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 885
total energy-change (2. order) :-0.2523939E-02 (-0.1691100E-03)
number of electron 50.0000105 magnetization
augmentation part 2.0420827 magnetization
Broyden mixing:
rms(total) = 0.74067E-02 rms(broyden)= 0.74051E-02
rms(prec ) = 0.14457E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6431
3.2967 2.5892 1.9804 0.9255 1.0872 1.0872 1.0892 1.0892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.43342057
-Hartree energ DENC = -2804.59242797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37093108
PAW double counting = 5730.75224805 -5669.30036324
entropy T*S EENTRO = 0.01743654
eigenvalues EBANDS = -565.75272939
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43633316 eV
energy without entropy = -90.45376971 energy(sigma->0) = -90.44214534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3042213E-02 (-0.1307604E-03)
number of electron 50.0000105 magnetization
augmentation part 2.0408554 magnetization
Broyden mixing:
rms(total) = 0.60961E-02 rms(broyden)= 0.60931E-02
rms(prec ) = 0.93942E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7114
4.3862 2.4186 2.4186 1.1416 1.1416 1.0533 0.8954 0.9736 0.9736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.43342057
-Hartree energ DENC = -2805.97574286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40320967
PAW double counting = 5739.06147162 -5677.60993207
entropy T*S EENTRO = 0.01731838
eigenvalues EBANDS = -564.40427188
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43937538 eV
energy without entropy = -90.45669376 energy(sigma->0) = -90.44514817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1912892E-02 (-0.3677881E-04)
number of electron 50.0000105 magnetization
augmentation part 2.0397509 magnetization
Broyden mixing:
rms(total) = 0.49288E-02 rms(broyden)= 0.49276E-02
rms(prec ) = 0.71298E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7703
5.1287 2.6254 2.3936 1.4226 1.0702 1.0702 1.0749 1.0749 0.9213 0.9213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.43342057
-Hartree energ DENC = -2806.52824768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41976186
PAW double counting = 5744.58621566 -5683.13790317
entropy T*S EENTRO = 0.01721433
eigenvalues EBANDS = -563.86690103
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44128827 eV
energy without entropy = -90.45850260 energy(sigma->0) = -90.44702638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1443796E-02 (-0.8644047E-04)
number of electron 50.0000105 magnetization
augmentation part 2.0418417 magnetization
Broyden mixing:
rms(total) = 0.34265E-02 rms(broyden)= 0.34215E-02
rms(prec ) = 0.47914E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8782
6.1012 2.9908 2.5577 1.8616 1.0196 1.0196 1.1299 1.1299 1.0358 0.9391
0.8752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.43342057
-Hartree energ DENC = -2806.43123674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40333660
PAW double counting = 5738.48964227 -5677.03659037
entropy T*S EENTRO = 0.01716195
eigenvalues EBANDS = -563.95361754
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44273206 eV
energy without entropy = -90.45989402 energy(sigma->0) = -90.44845271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.7375568E-03 (-0.1225399E-04)
number of electron 50.0000105 magnetization
augmentation part 2.0418889 magnetization
Broyden mixing:
rms(total) = 0.28652E-02 rms(broyden)= 0.28650E-02
rms(prec ) = 0.36057E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8936
6.5722 3.1551 2.4845 2.2190 1.0420 1.0420 1.1423 1.1423 1.0914 0.9027
0.9647 0.9647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.43342057
-Hartree energ DENC = -2806.46993321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40163950
PAW double counting = 5739.80470080 -5678.35177687
entropy T*S EENTRO = 0.01719009
eigenvalues EBANDS = -563.91386170
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44346962 eV
energy without entropy = -90.46065971 energy(sigma->0) = -90.44919965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2967631E-03 (-0.1195460E-04)
number of electron 50.0000105 magnetization
augmentation part 2.0415656 magnetization
Broyden mixing:
rms(total) = 0.97454E-03 rms(broyden)= 0.97238E-03
rms(prec ) = 0.12983E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9525
6.9883 3.5812 2.4730 2.4730 1.7208 1.0557 1.0557 1.1471 1.1471 0.9861
0.9861 0.8839 0.8839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.43342057
-Hartree energ DENC = -2806.44209743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39945456
PAW double counting = 5740.87501553 -5679.42184707
entropy T*S EENTRO = 0.01719489
eigenvalues EBANDS = -563.94005862
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44376638 eV
energy without entropy = -90.46096127 energy(sigma->0) = -90.44949801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 573
total energy-change (2. order) :-0.1420789E-03 (-0.3469318E-05)
number of electron 50.0000105 magnetization
augmentation part 2.0411378 magnetization
Broyden mixing:
rms(total) = 0.75984E-03 rms(broyden)= 0.75923E-03
rms(prec ) = 0.93273E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9601
7.2556 4.0962 2.7238 2.2108 1.9555 1.0460 1.0460 1.1454 1.1454 1.0858
1.0858 0.9700 0.8374 0.8374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.43342057
-Hartree energ DENC = -2806.47690900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40222428
PAW double counting = 5742.93114835 -5681.47877929
entropy T*S EENTRO = 0.01718499
eigenvalues EBANDS = -563.90734956
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44390846 eV
energy without entropy = -90.46109345 energy(sigma->0) = -90.44963679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.3415236E-04 (-0.5018046E-06)
number of electron 50.0000105 magnetization
augmentation part 2.0410742 magnetization
Broyden mixing:
rms(total) = 0.86104E-03 rms(broyden)= 0.86096E-03
rms(prec ) = 0.10553E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9911
7.6463 4.2675 2.5083 2.3185 2.3185 1.6492 1.0636 1.0636 1.1427 1.1427
1.0634 1.0634 0.9048 0.8568 0.8568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.43342057
-Hartree energ DENC = -2806.48215659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40272615
PAW double counting = 5742.86359622 -5681.41141980
entropy T*S EENTRO = 0.01719484
eigenvalues EBANDS = -563.90245520
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44394261 eV
energy without entropy = -90.46113745 energy(sigma->0) = -90.44967423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 425
total energy-change (2. order) :-0.3023298E-04 (-0.6567177E-06)
number of electron 50.0000105 magnetization
augmentation part 2.0411282 magnetization
Broyden mixing:
rms(total) = 0.41741E-03 rms(broyden)= 0.41731E-03
rms(prec ) = 0.53375E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9540
7.7029 4.4875 2.7971 2.7971 2.1460 1.6367 1.0551 1.0551 1.0735 1.0735
1.0708 1.0708 0.9131 0.7999 0.7999 0.7856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.43342057
-Hartree energ DENC = -2806.46124516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40173748
PAW double counting = 5741.36393574 -5679.91169112
entropy T*S EENTRO = 0.01719310
eigenvalues EBANDS = -563.92247467
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44397285 eV
energy without entropy = -90.46116595 energy(sigma->0) = -90.44970388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.6271646E-05 (-0.6363340E-06)
number of electron 50.0000105 magnetization
augmentation part 2.0411282 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.43342057
-Hartree energ DENC = -2806.45298750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40127269
PAW double counting = 5741.15274694 -5679.70034332
entropy T*S EENTRO = 0.01718618
eigenvalues EBANDS = -563.93042587
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44397912 eV
energy without entropy = -90.46116530 energy(sigma->0) = -90.44970785
--------------------------------------------------------------------------------------------------------
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 -79.7157 2 -79.7208 3 -79.6544 4 -79.6036 5 -93.1154
6 -93.1192 7 -92.9537 8 -92.8734 9 -39.6553 10 -39.6433
11 -39.6694 12 -39.6535 13 -39.6170 14 -39.5997 15 -39.7974
16 -39.8001 17 -39.9256 18 -43.8699
E-fermi : -5.8255 XC(G=0): -2.6580 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2022 2.00000
2 -24.0156 2.00000
3 -23.6806 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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-16.769 20.577 0.043 0.024 -0.001 -0.054 -0.030 0.002
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-0.019 0.024 0.018 -10.262 0.067 -0.024 12.678 -0.090
0.001 -0.001 -0.041 0.067 -10.348 0.054 -0.090 12.793
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0.024 -0.030 -0.024 12.678 -0.090 0.032 -15.581 0.121
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total augmentation occupancy for first ion, spin component: 1
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-0.001 -0.000 0.056 -0.092 0.412 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 -17.45852 852.72314 2.16678 -30.08914 -87.85242 -596.84606
Hartree 713.56745 1308.03622 784.85780 -41.23776 -49.02352 -425.34736
E(xc) -204.14933 -203.62900 -204.39926 0.09808 -0.08677 -0.34276
Local -1270.34050 -2719.12111 -1380.37004 79.50242 132.31149 1008.18670
n-local 17.18220 16.73549 15.87785 0.36664 -0.42081 -0.20363
augment 6.86369 6.70178 8.13828 -0.57317 0.27673 0.53651
Kinetic 743.77348 728.34826 763.25177 -8.08392 4.58579 13.96393
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0284884 -2.6721539 -2.9437661 -0.0168641 -0.2095082 -0.0526699
in kB -4.8521754 -4.2812644 -4.7164353 -0.0270194 -0.3356692 -0.0843865
external PRESSURE = -4.6166250 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
-----------------------------------------------------------------------------------------------
-.268E+02 0.160E+03 0.555E+02 0.272E+02 -.174E+03 -.632E+02 -.436E+00 0.137E+02 0.765E+01 -.379E-03 -.108E-02 0.233E-03
-.506E+02 -.340E+02 0.143E+03 0.456E+02 0.286E+02 -.160E+03 0.501E+01 0.545E+01 0.173E+02 0.651E-03 0.392E-03 -.112E-02
0.137E+02 0.636E+02 -.142E+03 -.176E+01 -.675E+02 0.155E+03 -.119E+02 0.385E+01 -.125E+02 -.233E-03 -.323E-03 0.464E-03
0.101E+03 -.159E+03 0.348E+02 -.133E+03 0.166E+03 -.537E+02 0.327E+02 -.628E+01 0.189E+02 -.134E-02 0.981E-03 -.706E-04
0.104E+03 0.136E+03 0.162E+01 -.107E+03 -.138E+03 -.189E+01 0.289E+01 0.247E+01 0.311E+00 -.543E-03 -.659E-03 0.235E-03
-.156E+03 0.667E+02 0.158E+02 0.159E+03 -.676E+02 -.152E+02 -.367E+01 0.843E+00 -.595E+00 0.693E-03 -.346E-03 0.287E-04
0.863E+02 -.347E+02 -.141E+03 -.879E+02 0.364E+02 0.143E+03 0.155E+01 -.160E+01 -.240E+01 -.343E-03 0.124E-02 -.446E-03
-.210E+02 -.145E+03 0.397E+02 0.207E+02 0.148E+03 -.397E+02 0.307E+00 -.304E+01 0.756E-01 0.383E-04 0.691E-03 -.225E-03
0.725E+01 0.449E+02 -.222E+02 -.714E+01 -.477E+02 0.238E+02 -.100E+00 0.279E+01 -.156E+01 -.696E-04 -.130E-03 0.519E-04
0.444E+02 0.136E+02 0.271E+02 -.469E+02 -.134E+02 -.290E+02 0.252E+01 -.189E+00 0.190E+01 -.844E-04 -.774E-04 0.586E-04
-.318E+02 0.307E+02 0.310E+02 0.333E+02 -.326E+02 -.332E+02 -.145E+01 0.189E+01 0.217E+01 0.100E-03 -.125E-03 -.925E-04
-.419E+02 -.897E+00 -.305E+02 0.438E+02 0.157E+01 0.330E+02 -.184E+01 -.691E+00 -.246E+01 0.167E-03 -.196E-04 0.125E-03
0.487E+02 0.605E+00 -.175E+02 -.519E+02 -.965E+00 0.178E+02 0.318E+01 0.344E+00 -.296E+00 -.547E-04 0.607E-04 0.494E-05
-.955E+01 -.144E+02 -.459E+02 0.110E+02 0.151E+02 0.486E+02 -.142E+01 -.768E+00 -.272E+01 -.773E-05 0.848E-04 0.639E-04
0.284E+02 -.239E+02 0.241E+02 -.312E+02 0.248E+02 -.253E+02 0.284E+01 -.831E+00 0.112E+01 -.103E-04 0.864E-04 -.613E-04
-.293E+02 -.265E+02 0.232E+02 0.315E+02 0.279E+02 -.249E+02 -.231E+01 -.135E+01 0.163E+01 0.152E-04 0.800E-04 -.654E-04
-.166E+02 -.288E+02 -.246E+02 0.169E+02 0.297E+02 0.275E+02 -.325E+00 -.924E+00 -.280E+01 0.146E-04 0.136E-03 0.693E-04
-.706E+02 -.605E+02 0.121E+01 0.778E+02 0.643E+02 -.195E+01 -.725E+01 -.380E+01 0.710E+00 -.915E-03 -.272E-03 0.100E-03
-----------------------------------------------------------------------------------------------
-.203E+02 -.118E+02 -.263E+02 -.284E-13 0.711E-13 -.180E-13 0.203E+02 0.118E+02 0.263E+02 -.230E-02 0.721E-03 -.648E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.62511 2.59812 4.79807 -0.019402 -0.019172 -0.006933
5.54868 4.77958 3.49475 -0.013128 0.003885 -0.013295
3.21580 3.69521 6.83396 0.055996 -0.062266 -0.033722
2.71798 6.32518 6.22212 0.067796 0.014496 -0.013210
3.27316 2.49116 5.71711 -0.022376 0.043483 0.044229
5.95529 3.38782 4.26176 0.011108 0.010782 -0.002832
2.53876 5.11022 7.32985 -0.022185 0.075463 0.004681
5.40381 6.41539 3.58567 0.010210 0.032231 0.007433
3.32059 1.19540 6.44138 0.004764 -0.018874 0.008748
2.08434 2.58178 4.82581 -0.010950 -0.007383 -0.027784
6.62575 2.51410 3.26867 0.011237 -0.031103 0.014845
6.82738 3.71855 5.42300 0.029652 -0.014460 0.022363
1.07092 4.94202 7.46764 -0.025336 -0.015678 0.010674
3.20944 5.47226 8.60808 -0.001488 -0.036252 0.030614
4.07184 6.81411 3.05468 0.012348 0.024095 -0.015496
6.49999 7.05824 2.80795 -0.013877 0.014352 -0.028274
5.52371 6.87031 5.01086 -0.034258 -0.001558 0.023834
3.58832 6.75573 6.15921 -0.040110 -0.012040 -0.025877
-----------------------------------------------------------------------------------
total drift: 0.018303 0.000261 0.002579
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4439791183 eV
energy without entropy= -90.4611653009 energy(sigma->0) = -90.44970785
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.982 0.004 4.220
2 1.234 2.976 0.005 4.215
3 1.236 2.974 0.005 4.215
4 1.246 2.942 0.011 4.199
5 0.671 0.957 0.309 1.936
6 0.671 0.960 0.311 1.941
7 0.675 0.963 0.300 1.939
8 0.687 0.978 0.205 1.871
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
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 0.152
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.15 26.07
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 140.623
User time (sec): 139.387
System time (sec): 1.236
Elapsed time (sec): 140.727
Maximum memory used (kb): 893732.
Average memory used (kb): N/A
Minor page faults: 143557
Major page faults: 0
Voluntary context switches: 2246