iterations/neb0_image01_iter224_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 06:57:04
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.463 0.258 0.479- 6 1.64 5 1.64
2 0.556 0.477 0.350- 6 1.64 8 1.65
3 0.323 0.373 0.679- 5 1.64 7 1.65
4 0.270 0.637 0.626- 18 0.97 7 1.65
5 0.327 0.250 0.570- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.597 0.338 0.426- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.254 0.513 0.734- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.540 0.641 0.360- 15 1.48 16 1.49 17 1.50 2 1.65
9 0.330 0.122 0.644- 5 1.49
10 0.210 0.259 0.479- 5 1.49
11 0.665 0.250 0.328- 6 1.48
12 0.684 0.370 0.543- 6 1.49
13 0.108 0.494 0.750- 7 1.49
14 0.323 0.543 0.862- 7 1.49
15 0.405 0.679 0.310- 8 1.48
16 0.646 0.707 0.278- 8 1.49
17 0.554 0.685 0.503- 8 1.50
18 0.358 0.676 0.612- 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)
0.463136410 0.257963500 0.478500180
0.555968740 0.477314120 0.349814450
0.322571890 0.372776510 0.679089460
0.269914130 0.636680360 0.625803710
0.327087260 0.250401120 0.569814930
0.596525360 0.337607770 0.426182090
0.254136460 0.512515650 0.733550610
0.539670540 0.640821580 0.359661270
0.330086750 0.121752230 0.644420360
0.209616320 0.259457780 0.478562220
0.664904360 0.250402620 0.327535610
0.683577800 0.369840820 0.542850010
0.107514600 0.494034780 0.749972010
0.322821960 0.543373270 0.861961060
0.405032010 0.679425970 0.310362640
0.645690050 0.707221560 0.278126590
0.553623670 0.685411250 0.502606790
0.358207590 0.675516890 0.612243880
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)
0.46313641 0.25796350 0.47850018
0.55596874 0.47731412 0.34981445
0.32257189 0.37277651 0.67908946
0.26991413 0.63668036 0.62580371
0.32708726 0.25040112 0.56981493
0.59652536 0.33760777 0.42618209
0.25413646 0.51251565 0.73355061
0.53967054 0.64082158 0.35966127
0.33008675 0.12175223 0.64442036
0.20961632 0.25945778 0.47856222
0.66490436 0.25040262 0.32753561
0.68357780 0.36984082 0.54285001
0.10751460 0.49403478 0.74997201
0.32282196 0.54337327 0.86196106
0.40503201 0.67942597 0.31036264
0.64569005 0.70722156 0.27812659
0.55362367 0.68541125 0.50260679
0.35820759 0.67551689 0.61224388
position of ions in cartesian coordinates (Angst):
4.63136410 2.57963500 4.78500180
5.55968740 4.77314120 3.49814450
3.22571890 3.72776510 6.79089460
2.69914130 6.36680360 6.25803710
3.27087260 2.50401120 5.69814930
5.96525360 3.37607770 4.26182090
2.54136460 5.12515650 7.33550610
5.39670540 6.40821580 3.59661270
3.30086750 1.21752230 6.44420360
2.09616320 2.59457780 4.78562220
6.64904360 2.50402620 3.27535610
6.83577800 3.69840820 5.42850010
1.07514600 4.94034780 7.49972010
3.22821960 5.43373270 8.61961060
4.05032010 6.79425970 3.10362640
6.45690050 7.07221560 2.78126590
5.53623670 6.85411250 5.02606790
3.58207590 6.75516890 6.12243880
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1339
Maximum index for augmentation-charges 4058 (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) : 0.3653674E+03 (-0.1429749E+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 = 833.76534755
-Hartree energ DENC = -2628.63575646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83107732
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00155118
eigenvalues EBANDS = -272.31960466
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.36743292 eV
energy without entropy = 365.36588174 energy(sigma->0) = 365.36691586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3621501E+03 (-0.3490740E+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 = 833.76534755
-Hartree energ DENC = -2628.63575646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83107732
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00258722
eigenvalues EBANDS = -634.47072774
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.21734589 eV
energy without entropy = 3.21475866 energy(sigma->0) = 3.21648348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9863384E+02 (-0.9828969E+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 = 833.76534755
-Hartree energ DENC = -2628.63575646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83107732
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02097123
eigenvalues EBANDS = -733.12295640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.41649877 eV
energy without entropy = -95.43747000 energy(sigma->0) = -95.42348918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4798190E+01 (-0.4786491E+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 = 833.76534755
-Hartree energ DENC = -2628.63575646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83107732
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03098209
eigenvalues EBANDS = -737.93115740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21468890 eV
energy without entropy = -100.24567100 energy(sigma->0) = -100.22501627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9589743E-01 (-0.9584639E-01)
number of electron 49.9999994 magnetization
augmentation part 2.6707168 magnetization
Broyden mixing:
rms(total) = 0.22190E+01 rms(broyden)= 0.22180E+01
rms(prec ) = 0.27290E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.76534755
-Hartree energ DENC = -2628.63575646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83107732
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03055893
eigenvalues EBANDS = -738.02663167
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31058634 eV
energy without entropy = -100.34114527 energy(sigma->0) = -100.32077265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8618557E+01 (-0.3092634E+01)
number of electron 49.9999994 magnetization
augmentation part 2.1075360 magnetization
Broyden mixing:
rms(total) = 0.11660E+01 rms(broyden)= 0.11656E+01
rms(prec ) = 0.12982E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1673
1.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.76534755
-Hartree energ DENC = -2731.52304847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.59755427
PAW double counting = 3102.09903772 -3040.50928160
entropy T*S EENTRO = 0.02310313
eigenvalues EBANDS = -631.77989360
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69202981 eV
energy without entropy = -91.71513293 energy(sigma->0) = -91.69973085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8028297E+00 (-0.1829288E+00)
number of electron 49.9999994 magnetization
augmentation part 2.0209154 magnetization
Broyden mixing:
rms(total) = 0.48368E+00 rms(broyden)= 0.48361E+00
rms(prec ) = 0.58883E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2629
1.1420 1.3839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.76534755
-Hartree energ DENC = -2757.54380685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.68134900
PAW double counting = 4720.52385345 -4659.04220647
entropy T*S EENTRO = 0.02097909
eigenvalues EBANDS = -606.92986711
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88920014 eV
energy without entropy = -90.91017923 energy(sigma->0) = -90.89619317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3758221E+00 (-0.5523766E-01)
number of electron 49.9999994 magnetization
augmentation part 2.0441078 magnetization
Broyden mixing:
rms(total) = 0.16731E+00 rms(broyden)= 0.16730E+00
rms(prec ) = 0.22662E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4686
2.2038 1.1011 1.1011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.76534755
-Hartree energ DENC = -2772.36462306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.91740827
PAW double counting = 5433.53667704 -5372.05579613
entropy T*S EENTRO = 0.01927104
eigenvalues EBANDS = -592.96681394
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51337804 eV
energy without entropy = -90.53264908 energy(sigma->0) = -90.51980172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8278497E-01 (-0.1329319E-01)
number of electron 49.9999994 magnetization
augmentation part 2.0472835 magnetization
Broyden mixing:
rms(total) = 0.42234E-01 rms(broyden)= 0.42211E-01
rms(prec ) = 0.83327E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5356
2.3940 1.1075 1.1075 1.5336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.76534755
-Hartree energ DENC = -2788.19619891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.94541135
PAW double counting = 5740.34691530 -5678.92158310
entropy T*S EENTRO = 0.01845167
eigenvalues EBANDS = -578.02408812
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43059307 eV
energy without entropy = -90.44904474 energy(sigma->0) = -90.43674363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.4570122E-02 (-0.4696915E-02)
number of electron 49.9999994 magnetization
augmentation part 2.0361993 magnetization
Broyden mixing:
rms(total) = 0.32074E-01 rms(broyden)= 0.32060E-01
rms(prec ) = 0.53516E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5511
2.2924 2.2924 0.9204 1.1250 1.1250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.76534755
-Hartree energ DENC = -2796.95826129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32019381
PAW double counting = 5777.86332778 -5716.45270383
entropy T*S EENTRO = 0.01792342
eigenvalues EBANDS = -569.61700159
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42602295 eV
energy without entropy = -90.44394637 energy(sigma->0) = -90.43199742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4016371E-02 (-0.7407819E-03)
number of electron 49.9999994 magnetization
augmentation part 2.0393730 magnetization
Broyden mixing:
rms(total) = 0.12392E-01 rms(broyden)= 0.12390E-01
rms(prec ) = 0.30689E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5526
2.6705 1.9454 1.0090 1.2317 1.2295 1.2295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.76534755
-Hartree energ DENC = -2797.59459073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25117756
PAW double counting = 5720.95886517 -5659.51343196
entropy T*S EENTRO = 0.01759483
eigenvalues EBANDS = -568.95015293
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43003932 eV
energy without entropy = -90.44763415 energy(sigma->0) = -90.43590426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3528817E-02 (-0.6864710E-03)
number of electron 49.9999994 magnetization
augmentation part 2.0436266 magnetization
Broyden mixing:
rms(total) = 0.13512E-01 rms(broyden)= 0.13502E-01
rms(prec ) = 0.23250E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5076
2.6014 2.6014 0.9527 1.1203 1.1203 1.0784 1.0784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.76534755
-Hartree energ DENC = -2800.00895562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32569933
PAW double counting = 5722.21873982 -5660.76184891
entropy T*S EENTRO = 0.01719485
eigenvalues EBANDS = -566.62489635
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43356814 eV
energy without entropy = -90.45076299 energy(sigma->0) = -90.43929975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.2376021E-02 (-0.1725927E-03)
number of electron 49.9999994 magnetization
augmentation part 2.0415588 magnetization
Broyden mixing:
rms(total) = 0.74719E-02 rms(broyden)= 0.74701E-02
rms(prec ) = 0.14495E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6322
3.2538 2.5729 1.9422 0.9252 1.0853 1.0853 1.0967 1.0967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.76534755
-Hartree energ DENC = -2800.93688844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32196388
PAW double counting = 5707.35775451 -5645.90032850
entropy T*S EENTRO = 0.01716265
eigenvalues EBANDS = -565.69610701
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43594416 eV
energy without entropy = -90.45310681 energy(sigma->0) = -90.44166504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3128510E-02 (-0.1432641E-03)
number of electron 49.9999994 magnetization
augmentation part 2.0401743 magnetization
Broyden mixing:
rms(total) = 0.67237E-02 rms(broyden)= 0.67205E-02
rms(prec ) = 0.99708E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7051
4.3614 2.4169 2.4169 1.1462 1.1462 1.0654 0.8878 0.9524 0.9524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.76534755
-Hartree energ DENC = -2802.33940275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35544989
PAW double counting = 5715.85630675 -5654.39906983
entropy T*S EENTRO = 0.01699806
eigenvalues EBANDS = -564.32985352
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43907267 eV
energy without entropy = -90.45607073 energy(sigma->0) = -90.44473869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1716074E-02 (-0.3189328E-04)
number of electron 49.9999994 magnetization
augmentation part 2.0392472 magnetization
Broyden mixing:
rms(total) = 0.54575E-02 rms(broyden)= 0.54566E-02
rms(prec ) = 0.77291E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7365
4.9436 2.5522 2.4611 1.0662 1.0662 1.2623 1.0839 1.0839 0.9230 0.9230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.76534755
-Hartree energ DENC = -2802.86139579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37054188
PAW double counting = 5719.97269641 -5658.51791215
entropy T*S EENTRO = 0.01689166
eigenvalues EBANDS = -563.82210949
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44078874 eV
energy without entropy = -90.45768040 energy(sigma->0) = -90.44641929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1389301E-02 (-0.1036112E-03)
number of electron 49.9999994 magnetization
augmentation part 2.0414856 magnetization
Broyden mixing:
rms(total) = 0.36716E-02 rms(broyden)= 0.36657E-02
rms(prec ) = 0.51432E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8534
6.0047 2.9120 2.5638 1.8177 1.0185 1.0185 1.1165 1.1165 0.9759 0.9759
0.8671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.76534755
-Hartree energ DENC = -2802.76609036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35483262
PAW double counting = 5713.71717849 -5652.25784373
entropy T*S EENTRO = 0.01686172
eigenvalues EBANDS = -563.90761553
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44217804 eV
energy without entropy = -90.45903977 energy(sigma->0) = -90.44779862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.7909776E-03 (-0.1347336E-04)
number of electron 49.9999994 magnetization
augmentation part 2.0414872 magnetization
Broyden mixing:
rms(total) = 0.32759E-02 rms(broyden)= 0.32757E-02
rms(prec ) = 0.40909E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8800
6.5070 3.0967 2.3441 2.3441 1.0357 1.0357 1.1398 1.1398 1.0077 1.0077
1.0160 0.8855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.76534755
-Hartree energ DENC = -2802.81011467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35264189
PAW double counting = 5714.53415587 -5653.07536115
entropy T*S EENTRO = 0.01688094
eigenvalues EBANDS = -563.86167065
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44296902 eV
energy without entropy = -90.45984996 energy(sigma->0) = -90.44859600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3265919E-03 (-0.1035491E-04)
number of electron 49.9999994 magnetization
augmentation part 2.0413287 magnetization
Broyden mixing:
rms(total) = 0.14934E-02 rms(broyden)= 0.14924E-02
rms(prec ) = 0.19162E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9418
6.9741 3.5827 2.4907 2.3701 1.7067 1.0600 1.0600 1.1308 1.1308 0.9887
0.9887 0.8803 0.8803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.76534755
-Hartree energ DENC = -2802.76385476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34875270
PAW double counting = 5715.45498055 -5653.99555081
entropy T*S EENTRO = 0.01686910
eigenvalues EBANDS = -563.90499114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44329561 eV
energy without entropy = -90.46016471 energy(sigma->0) = -90.44891865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1520708E-03 (-0.6662023E-05)
number of electron 49.9999994 magnetization
augmentation part 2.0406443 magnetization
Broyden mixing:
rms(total) = 0.89856E-03 rms(broyden)= 0.89717E-03
rms(prec ) = 0.11181E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9277
7.2079 3.9975 2.6506 2.1781 1.8482 1.0463 1.0463 1.1141 1.1141 1.0845
1.0845 0.9804 0.8444 0.7902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.76534755
-Hartree energ DENC = -2802.82564268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35328062
PAW double counting = 5718.76972531 -5657.31141687
entropy T*S EENTRO = 0.01686139
eigenvalues EBANDS = -563.84675420
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44344768 eV
energy without entropy = -90.46030907 energy(sigma->0) = -90.44906814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3325300E-04 (-0.4444666E-06)
number of electron 49.9999994 magnetization
augmentation part 2.0406290 magnetization
Broyden mixing:
rms(total) = 0.93813E-03 rms(broyden)= 0.93804E-03
rms(prec ) = 0.11417E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9611
7.5609 4.1331 2.5360 2.3237 2.3237 1.0779 1.0779 1.1261 1.1261 1.3113
1.1070 1.1070 0.9245 0.8410 0.8410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.76534755
-Hartree energ DENC = -2802.82233277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35322666
PAW double counting = 5718.45771315 -5656.99949600
entropy T*S EENTRO = 0.01687182
eigenvalues EBANDS = -563.84996255
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44348094 eV
energy without entropy = -90.46035275 energy(sigma->0) = -90.44910487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.3905591E-04 (-0.7994102E-06)
number of electron 49.9999994 magnetization
augmentation part 2.0406662 magnetization
Broyden mixing:
rms(total) = 0.56686E-03 rms(broyden)= 0.56675E-03
rms(prec ) = 0.72059E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9261
7.5894 4.3060 2.7843 2.7843 2.1129 1.0710 1.0710 1.4434 1.0549 1.0549
1.1073 1.1073 0.9226 0.8292 0.8292 0.7496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.76534755
-Hartree energ DENC = -2802.80950480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35282423
PAW double counting = 5717.08216606 -5655.62394515
entropy T*S EENTRO = 0.01687784
eigenvalues EBANDS = -563.86243691
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44351999 eV
energy without entropy = -90.46039783 energy(sigma->0) = -90.44914594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.6372532E-05 (-0.6140058E-06)
number of electron 49.9999994 magnetization
augmentation part 2.0406662 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 833.76534755
-Hartree energ DENC = -2802.79731292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35210868
PAW double counting = 5716.72457210 -5655.26613003
entropy T*S EENTRO = 0.01686892
eigenvalues EBANDS = -563.87413185
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44352636 eV
energy without entropy = -90.46039528 energy(sigma->0) = -90.44914934
--------------------------------------------------------------------------------------------------------
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 -79.6968 2 -79.7339 3 -79.6467 4 -79.6155 5 -93.1108
6 -93.1311 7 -92.9638 8 -92.9058 9 -39.6425 10 -39.6329
11 -39.6717 12 -39.6486 13 -39.6181 14 -39.5694 15 -39.8257
16 -39.8257 17 -39.9541 18 -43.8679
E-fermi : -5.8133 XC(G=0): -2.6598 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1944 2.00000
2 -24.0119 2.00000
3 -23.6745 2.00000
4 -23.3433 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.765 20.572 0.045 0.024 -0.001 -0.056 -0.030 0.002
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-0.019 0.024 0.017 -10.258 0.066 -0.022 12.672 -0.089
0.001 -0.001 -0.040 0.066 -10.345 0.053 -0.089 12.789
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total augmentation occupancy for first ion, spin component: 1
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-0.001 -0.001 0.054 -0.091 0.412 0.015 -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 -11.77265 855.26345 -9.72749 -40.38004 -77.69017 -600.88943
Hartree 716.02959 1311.40943 775.35669 -45.80978 -41.31426 -425.20695
E(xc) -204.07083 -203.56768 -204.34879 0.07301 -0.07805 -0.37110
Local -1277.73900 -2725.57431 -1359.10721 93.14275 114.35973 1010.49074
n-local 17.05071 16.50359 16.00654 0.35759 -0.63929 -0.22757
augment 6.83277 6.76750 8.13391 -0.50914 0.31071 0.63705
Kinetic 742.90179 728.61901 762.94897 -6.91570 5.01072 15.65150
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2345738 -3.0459540 -3.2043222 -0.0413049 -0.0406220 0.0842375
in kB -5.1823608 -4.8801584 -5.1338924 -0.0661778 -0.0650837 0.1349635
external PRESSURE = -5.0654705 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 0.163E+03 0.557E+02 0.273E+02 -.177E+03 -.635E+02 -.432E+00 0.144E+02 0.776E+01 -.205E-03 -.705E-03 0.216E-03
-.525E+02 -.345E+02 0.143E+03 0.479E+02 0.291E+02 -.160E+03 0.465E+01 0.540E+01 0.173E+02 0.569E-03 0.190E-03 -.912E-03
0.134E+02 0.595E+02 -.136E+03 -.114E+01 -.624E+02 0.147E+03 -.123E+02 0.287E+01 -.114E+02 0.461E-04 -.312E-03 0.445E-03
0.102E+03 -.163E+03 0.280E+02 -.135E+03 0.171E+03 -.437E+02 0.335E+02 -.859E+01 0.156E+02 -.148E-02 0.101E-02 0.290E-04
0.106E+03 0.135E+03 0.110E+01 -.109E+03 -.137E+03 -.138E+01 0.286E+01 0.233E+01 0.280E+00 -.452E-03 -.333E-03 0.463E-03
-.156E+03 0.661E+02 0.155E+02 0.159E+03 -.671E+02 -.148E+02 -.375E+01 0.995E+00 -.687E+00 0.385E-03 0.271E-03 -.252E-03
0.852E+02 -.315E+02 -.141E+03 -.866E+02 0.330E+02 0.144E+03 0.143E+01 -.153E+01 -.258E+01 -.182E-03 0.102E-02 -.515E-03
-.208E+02 -.144E+03 0.391E+02 0.202E+02 0.147E+03 -.392E+02 0.672E+00 -.306E+01 0.123E+00 0.140E-03 -.503E-04 -.276E-03
0.785E+01 0.445E+02 -.228E+02 -.779E+01 -.472E+02 0.244E+02 -.654E-01 0.275E+01 -.160E+01 -.717E-04 -.148E-03 0.959E-04
0.441E+02 0.133E+02 0.275E+02 -.466E+02 -.131E+02 -.294E+02 0.248E+01 -.190E+00 0.194E+01 -.112E-03 -.520E-04 0.468E-04
-.321E+02 0.305E+02 0.307E+02 0.335E+02 -.324E+02 -.329E+02 -.148E+01 0.189E+01 0.215E+01 0.959E-04 -.103E-03 -.137E-03
-.417E+02 -.635E+00 -.306E+02 0.435E+02 0.130E+01 0.331E+02 -.184E+01 -.665E+00 -.246E+01 0.135E-03 0.198E-04 0.136E-03
0.483E+02 0.127E+01 -.182E+02 -.514E+02 -.164E+01 0.185E+02 0.315E+01 0.384E+00 -.358E+00 -.900E-04 0.557E-04 0.149E-04
-.101E+02 -.129E+02 -.460E+02 0.115E+02 0.136E+02 0.488E+02 -.145E+01 -.645E+00 -.273E+01 0.156E-04 0.875E-04 0.959E-04
0.288E+02 -.238E+02 0.236E+02 -.318E+02 0.246E+02 -.247E+02 0.289E+01 -.814E+00 0.105E+01 -.569E-04 0.623E-04 -.789E-04
-.282E+02 -.268E+02 0.239E+02 0.304E+02 0.281E+02 -.256E+02 -.221E+01 -.139E+01 0.171E+01 0.603E-04 0.698E-04 -.107E-03
-.170E+02 -.285E+02 -.248E+02 0.173E+02 0.294E+02 0.275E+02 -.361E+00 -.897E+00 -.279E+01 0.251E-04 0.106E-03 0.117E-03
-.711E+02 -.569E+02 0.744E+01 0.783E+02 0.603E+02 -.873E+01 -.731E+01 -.344E+01 0.131E+01 -.907E-03 -.233E-03 0.175E-03
-----------------------------------------------------------------------------------------------
-.205E+02 -.980E+01 -.246E+02 0.000E+00 0.711E-13 0.231E-13 0.205E+02 0.979E+01 0.246E+02 -.209E-02 0.957E-03 -.442E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.63136 2.57964 4.78500 0.028249 0.017369 -0.005614
5.55969 4.77314 3.49814 0.016369 -0.011866 0.010513
3.22572 3.72777 6.79089 -0.003258 -0.007155 -0.002415
2.69914 6.36680 6.25804 0.078699 0.050706 -0.036048
3.27087 2.50401 5.69815 0.008304 0.011833 -0.002763
5.96525 3.37608 4.26182 -0.012618 0.013194 0.005289
2.54136 5.12516 7.33551 0.011524 -0.063634 0.023133
5.39671 6.40822 3.59661 0.067772 -0.003323 0.009580
3.30087 1.21752 6.44420 -0.009013 0.011855 -0.014229
2.09616 2.59458 4.78562 -0.009563 -0.012764 0.016354
6.64904 2.50403 3.27536 -0.010984 -0.010293 0.000259
6.83578 3.69841 5.42850 -0.001830 0.002458 0.009341
1.07515 4.94035 7.49972 0.024160 0.016452 -0.024915
3.22822 5.43373 8.61961 -0.003319 0.008340 0.010436
4.05032 6.79426 3.10363 -0.056737 0.028515 -0.036017
6.45690 7.07222 2.78127 -0.033337 -0.019656 0.042085
5.53624 6.85411 5.02607 -0.012613 0.000242 -0.025703
3.58208 6.75517 6.12244 -0.081805 -0.032272 0.020715
-----------------------------------------------------------------------------------
total drift: 0.020726 -0.008642 -0.000365
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4435263637 eV
energy without entropy= -90.4603952797 energy(sigma->0) = -90.44914934
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.979 0.005 4.218
2 1.234 2.974 0.005 4.213
3 1.235 2.974 0.005 4.214
4 1.245 2.944 0.010 4.199
5 0.670 0.956 0.308 1.935
6 0.670 0.957 0.308 1.936
7 0.675 0.961 0.300 1.935
8 0.687 0.977 0.204 1.868
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 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.15 26.05
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 159.034
User time (sec): 158.122
System time (sec): 0.912
Elapsed time (sec): 159.214
Maximum memory used (kb): 883400.
Average memory used (kb): N/A
Minor page faults: 159333
Major page faults: 0
Voluntary context switches: 4080