./iterations/neb0_image06_iter118_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 01:59:03
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.229 0.490- 6 1.63 5 1.64
2 0.559 0.472 0.418- 6 1.61 8 1.64
3 0.322 0.354 0.675- 5 1.64 7 1.65
4 0.350 0.576 0.524- 7 1.66 8 1.71
5 0.330 0.224 0.575- 9 1.48 10 1.49 3 1.64 1 1.64
6 0.600 0.319 0.450- 11 1.47 12 1.49 2 1.61 1 1.63
7 0.293 0.516 0.667- 13 1.49 14 1.49 3 1.65 4 1.66
8 0.495 0.620 0.445- 17 1.50 16 1.51 2 1.64 4 1.71
9 0.329 0.100 0.656- 5 1.48
10 0.214 0.226 0.481- 5 1.49
11 0.654 0.263 0.325- 6 1.47
12 0.699 0.321 0.561- 6 1.49
13 0.146 0.537 0.674- 7 1.49
14 0.363 0.579 0.783- 7 1.49
15 0.380 0.803 0.469-
16 0.486 0.681 0.307- 8 1.51
17 0.590 0.700 0.530- 8 1.50
18 0.329 0.754 0.503-
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)
0.470529480 0.228831610 0.490286410
0.559462440 0.472161590 0.417645290
0.322261860 0.353628140 0.674941900
0.350471030 0.576223560 0.524228220
0.329640670 0.224149110 0.574804750
0.600440560 0.319350230 0.449676530
0.292987170 0.515653290 0.667142100
0.494942450 0.620029060 0.444962820
0.328807380 0.100031660 0.656202220
0.213994420 0.225836910 0.480691580
0.653792320 0.262675840 0.324518910
0.699485880 0.320695260 0.560881900
0.146075110 0.536730650 0.673895030
0.362579380 0.578540780 0.782872680
0.379757550 0.803373470 0.468537380
0.486303160 0.680815620 0.306777540
0.589504730 0.699709010 0.530425520
0.329050510 0.754082150 0.502567230
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)
0.47052948 0.22883161 0.49028641
0.55946244 0.47216159 0.41764529
0.32226186 0.35362814 0.67494190
0.35047103 0.57622356 0.52422822
0.32964067 0.22414911 0.57480475
0.60044056 0.31935023 0.44967653
0.29298717 0.51565329 0.66714210
0.49494245 0.62002906 0.44496282
0.32880738 0.10003166 0.65620222
0.21399442 0.22583691 0.48069158
0.65379232 0.26267584 0.32451891
0.69948588 0.32069526 0.56088190
0.14607511 0.53673065 0.67389503
0.36257938 0.57854078 0.78287268
0.37975755 0.80337347 0.46853738
0.48630316 0.68081562 0.30677754
0.58950473 0.69970901 0.53042552
0.32905051 0.75408215 0.50256723
position of ions in cartesian coordinates (Angst):
4.70529480 2.28831610 4.90286410
5.59462440 4.72161590 4.17645290
3.22261860 3.53628140 6.74941900
3.50471030 5.76223560 5.24228220
3.29640670 2.24149110 5.74804750
6.00440560 3.19350230 4.49676530
2.92987170 5.15653290 6.67142100
4.94942450 6.20029060 4.44962820
3.28807380 1.00031660 6.56202220
2.13994420 2.25836910 4.80691580
6.53792320 2.62675840 3.24518910
6.99485880 3.20695260 5.60881900
1.46075110 5.36730650 6.73895030
3.62579380 5.78540780 7.82872680
3.79757550 8.03373470 4.68537380
4.86303160 6.80815620 3.06777540
5.89504730 6.99709010 5.30425520
3.29050510 7.54082150 5.02567230
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1352
Maximum index for augmentation-charges 4076 (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) : 0.3756938E+03 (-0.1431143E+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 = 1157.57616995
-Hartree energ DENC = -2947.48017684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.59888206
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00039778
eigenvalues EBANDS = -267.72550822
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.69378717 eV
energy without entropy = 375.69418495 energy(sigma->0) = 375.69391976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) :-0.3718668E+03 (-0.3599285E+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 = 1157.57616995
-Hartree energ DENC = -2947.48017684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.59888206
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00712706
eigenvalues EBANDS = -639.59983325
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.82698697 eV
energy without entropy = 3.81985991 energy(sigma->0) = 3.82461128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9939276E+02 (-0.9906656E+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 = 1157.57616995
-Hartree energ DENC = -2947.48017684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.59888206
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01677421
eigenvalues EBANDS = -739.00224398
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.56577661 eV
energy without entropy = -95.58255082 energy(sigma->0) = -95.57136801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4757344E+01 (-0.4744454E+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 = 1157.57616995
-Hartree energ DENC = -2947.48017684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.59888206
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02277791
eigenvalues EBANDS = -743.76559180
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32312072 eV
energy without entropy = -100.34589863 energy(sigma->0) = -100.33071336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9763624E-01 (-0.9759360E-01)
number of electron 50.0000104 magnetization
augmentation part 2.7001152 magnetization
Broyden mixing:
rms(total) = 0.22629E+01 rms(broyden)= 0.22620E+01
rms(prec ) = 0.27638E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1157.57616995
-Hartree energ DENC = -2947.48017684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.59888206
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02234433
eigenvalues EBANDS = -743.86279445
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.42075696 eV
energy without entropy = -100.44310129 energy(sigma->0) = -100.42820507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) : 0.8588332E+01 (-0.3074399E+01)
number of electron 50.0000089 magnetization
augmentation part 2.1378757 magnetization
Broyden mixing:
rms(total) = 0.11791E+01 rms(broyden)= 0.11787E+01
rms(prec ) = 0.13098E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1939
1.1939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1157.57616995
-Hartree energ DENC = -3049.99915923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.30832856
PAW double counting = 3151.76808414 -3090.15643761
entropy T*S EENTRO = 0.03279472
eigenvalues EBANDS = -637.99735717
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.83242545 eV
energy without entropy = -91.86522017 energy(sigma->0) = -91.84335702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8185839E+00 (-0.1747606E+00)
number of electron 50.0000088 magnetization
augmentation part 2.0456734 magnetization
Broyden mixing:
rms(total) = 0.48005E+00 rms(broyden)= 0.47998E+00
rms(prec ) = 0.58438E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2705
1.1292 1.4119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1157.57616995
-Hartree energ DENC = -3077.77209750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.45116699
PAW double counting = 4862.75182854 -4801.27253230
entropy T*S EENTRO = 0.03141010
eigenvalues EBANDS = -611.41493852
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.01384154 eV
energy without entropy = -91.04525164 energy(sigma->0) = -91.02431157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3776567E+00 (-0.4937976E-01)
number of electron 50.0000088 magnetization
augmentation part 2.0646862 magnetization
Broyden mixing:
rms(total) = 0.16875E+00 rms(broyden)= 0.16874E+00
rms(prec ) = 0.23015E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4755
2.2029 1.1118 1.1118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1157.57616995
-Hartree energ DENC = -3093.43424015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.67542849
PAW double counting = 5600.26956670 -5538.79203520
entropy T*S EENTRO = 0.02563021
eigenvalues EBANDS = -596.59185607
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.63618487 eV
energy without entropy = -90.66181508 energy(sigma->0) = -90.64472827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.9214987E-01 (-0.1402056E-01)
number of electron 50.0000088 magnetization
augmentation part 2.0681529 magnetization
Broyden mixing:
rms(total) = 0.41967E-01 rms(broyden)= 0.41944E-01
rms(prec ) = 0.86557E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5447
2.3739 1.1053 1.1053 1.5942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1157.57616995
-Hartree energ DENC = -3109.73200721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68614362
PAW double counting = 5914.60812368 -5853.18040425
entropy T*S EENTRO = 0.02228257
eigenvalues EBANDS = -581.15949456
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.54403500 eV
energy without entropy = -90.56631757 energy(sigma->0) = -90.55146252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.8767485E-02 (-0.4046338E-02)
number of electron 50.0000087 magnetization
augmentation part 2.0585356 magnetization
Broyden mixing:
rms(total) = 0.30011E-01 rms(broyden)= 0.29999E-01
rms(prec ) = 0.55331E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6448
2.4494 2.4494 0.9644 1.1804 1.1804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1157.57616995
-Hartree energ DENC = -3118.81695095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03785773
PAW double counting = 5923.89359440 -5862.47892072
entropy T*S EENTRO = 0.02130953
eigenvalues EBANDS = -572.40347865
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53526752 eV
energy without entropy = -90.55657704 energy(sigma->0) = -90.54237069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.4229644E-02 (-0.1508664E-02)
number of electron 50.0000088 magnetization
augmentation part 2.0661137 magnetization
Broyden mixing:
rms(total) = 0.17830E-01 rms(broyden)= 0.17818E-01
rms(prec ) = 0.33194E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5423
2.5543 2.3430 1.0257 1.0257 1.1526 1.1526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1157.57616995
-Hartree energ DENC = -3121.13062295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99196553
PAW double counting = 5847.06883447 -5785.60756381
entropy T*S EENTRO = 0.02136442
eigenvalues EBANDS = -570.09479596
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53949716 eV
energy without entropy = -90.56086158 energy(sigma->0) = -90.54661863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.9941048E-03 (-0.2121710E-03)
number of electron 50.0000087 magnetization
augmentation part 2.0641864 magnetization
Broyden mixing:
rms(total) = 0.12310E-01 rms(broyden)= 0.12309E-01
rms(prec ) = 0.24507E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6127
2.6865 2.6865 0.9339 1.2972 1.2972 1.1937 1.1937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1157.57616995
-Hartree energ DENC = -3123.16335431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07101182
PAW double counting = 5864.11622502 -5802.66008931
entropy T*S EENTRO = 0.02049282
eigenvalues EBANDS = -568.13609846
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.54049127 eV
energy without entropy = -90.56098409 energy(sigma->0) = -90.54732221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 694
total energy-change (2. order) :-0.5122152E-02 (-0.6819226E-03)
number of electron 50.0000087 magnetization
augmentation part 2.0601315 magnetization
Broyden mixing:
rms(total) = 0.10433E-01 rms(broyden)= 0.10420E-01
rms(prec ) = 0.16060E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6135
3.3928 2.5575 1.7890 0.9150 1.1121 1.1121 1.0149 1.0149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1157.57616995
-Hartree energ DENC = -3125.62725761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11061947
PAW double counting = 5864.47313954 -5803.01041040
entropy T*S EENTRO = 0.01804240
eigenvalues EBANDS = -565.72106797
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.54561342 eV
energy without entropy = -90.56365582 energy(sigma->0) = -90.55162755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1038232E-02 (-0.1556261E-03)
number of electron 50.0000087 magnetization
augmentation part 2.0621411 magnetization
Broyden mixing:
rms(total) = 0.82376E-02 rms(broyden)= 0.82366E-02
rms(prec ) = 0.12425E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6032
3.8148 2.4493 2.2816 1.1486 1.1486 0.9006 0.9006 0.8922 0.8922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1157.57616995
-Hartree energ DENC = -3125.95052616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10801169
PAW double counting = 5860.52239214 -5799.05461467
entropy T*S EENTRO = 0.01803435
eigenvalues EBANDS = -565.40127015
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.54665165 eV
energy without entropy = -90.56468600 energy(sigma->0) = -90.55266310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.1731034E-02 (-0.7184106E-04)
number of electron 50.0000087 magnetization
augmentation part 2.0620802 magnetization
Broyden mixing:
rms(total) = 0.32539E-02 rms(broyden)= 0.32507E-02
rms(prec ) = 0.66212E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8194
5.5126 2.6658 2.2536 1.5587 1.0638 1.0638 1.1404 1.1404 0.8973 0.8973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1157.57616995
-Hartree energ DENC = -3126.49639857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.12328006
PAW double counting = 5866.76029704 -5805.29638025
entropy T*S EENTRO = 0.01811119
eigenvalues EBANDS = -564.86861330
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.54838268 eV
energy without entropy = -90.56649388 energy(sigma->0) = -90.55441975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) :-0.2880178E-02 (-0.6556103E-04)
number of electron 50.0000087 magnetization
augmentation part 2.0621550 magnetization
Broyden mixing:
rms(total) = 0.47578E-02 rms(broyden)= 0.47555E-02
rms(prec ) = 0.64388E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8163
5.9913 2.7222 2.4744 1.6109 1.0290 1.0290 1.0828 1.0828 0.8894 1.0337
1.0337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1157.57616995
-Hartree energ DENC = -3126.62789703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11159220
PAW double counting = 5864.92207747 -5803.46156649
entropy T*S EENTRO = 0.01796032
eigenvalues EBANDS = -564.72475048
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55126286 eV
energy without entropy = -90.56922318 energy(sigma->0) = -90.55724964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 997
total energy-change (2. order) :-0.8639264E-03 (-0.1738505E-04)
number of electron 50.0000087 magnetization
augmentation part 2.0626328 magnetization
Broyden mixing:
rms(total) = 0.23256E-02 rms(broyden)= 0.23243E-02
rms(prec ) = 0.33777E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8963
6.9252 3.0804 2.6610 1.9365 1.0832 1.0832 1.1247 1.1247 1.1223 0.9820
0.8161 0.8161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1157.57616995
-Hartree energ DENC = -3126.64988081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10911285
PAW double counting = 5863.58145098 -5802.11883522
entropy T*S EENTRO = 0.01737164
eigenvalues EBANDS = -564.70266738
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55212679 eV
energy without entropy = -90.56949843 energy(sigma->0) = -90.55791734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.6213003E-03 (-0.1957619E-04)
number of electron 50.0000087 magnetization
augmentation part 2.0625840 magnetization
Broyden mixing:
rms(total) = 0.12380E-02 rms(broyden)= 0.12350E-02
rms(prec ) = 0.18502E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9084
7.3491 3.4633 2.4727 2.2449 1.0990 1.0990 1.2721 1.1038 1.1038 0.9540
0.9540 0.9032 0.7902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1157.57616995
-Hartree energ DENC = -3126.61166927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10613725
PAW double counting = 5863.48789138 -5802.02510590
entropy T*S EENTRO = 0.01699750
eigenvalues EBANDS = -564.73832020
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55274809 eV
energy without entropy = -90.56974559 energy(sigma->0) = -90.55841392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2477128E-03 (-0.4656751E-05)
number of electron 50.0000087 magnetization
augmentation part 2.0626152 magnetization
Broyden mixing:
rms(total) = 0.12193E-02 rms(broyden)= 0.12190E-02
rms(prec ) = 0.16358E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9247
7.6799 3.7718 2.4210 2.4210 1.0961 1.0961 1.4333 1.1235 1.1235 1.1653
1.1653 0.9149 0.7669 0.7669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1157.57616995
-Hartree energ DENC = -3126.53354961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10203206
PAW double counting = 5863.09085110 -5801.62768757
entropy T*S EENTRO = 0.01683744
eigenvalues EBANDS = -564.81280037
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55299580 eV
energy without entropy = -90.56983324 energy(sigma->0) = -90.55860828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 429
total energy-change (2. order) :-0.1022316E-03 (-0.9283241E-06)
number of electron 50.0000087 magnetization
augmentation part 2.0625120 magnetization
Broyden mixing:
rms(total) = 0.52229E-03 rms(broyden)= 0.52210E-03
rms(prec ) = 0.87013E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0533
8.1822 4.8542 2.8129 2.6493 2.0170 1.1006 1.1006 1.3684 1.1120 1.1120
0.9553 0.9553 0.9044 0.9044 0.7704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1157.57616995
-Hartree energ DENC = -3126.53889297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10313201
PAW double counting = 5864.55255771 -5803.09008191
entropy T*S EENTRO = 0.01676109
eigenvalues EBANDS = -564.80789511
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55309803 eV
energy without entropy = -90.56985912 energy(sigma->0) = -90.55868506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 492
total energy-change (2. order) :-0.4980258E-04 (-0.2565244E-05)
number of electron 50.0000087 magnetization
augmentation part 2.0622784 magnetization
Broyden mixing:
rms(total) = 0.84745E-03 rms(broyden)= 0.84705E-03
rms(prec ) = 0.10834E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9975
8.3363 5.0218 2.8794 2.5863 2.0071 1.1000 1.1000 1.4116 1.1165 1.1165
1.0166 1.0166 0.8970 0.8970 0.7290 0.7290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1157.57616995
-Hartree energ DENC = -3126.55185817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10468703
PAW double counting = 5865.70408451 -5804.24243605
entropy T*S EENTRO = 0.01668549
eigenvalues EBANDS = -564.79563180
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55314784 eV
energy without entropy = -90.56983333 energy(sigma->0) = -90.55870967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 509
total energy-change (2. order) :-0.8433804E-05 (-0.6348479E-06)
number of electron 50.0000087 magnetization
augmentation part 2.0622784 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1157.57616995
-Hartree energ DENC = -3126.53705036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10387815
PAW double counting = 5864.71219000 -5803.24995192
entropy T*S EENTRO = 0.01656208
eigenvalues EBANDS = -564.81010536
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55315627 eV
energy without entropy = -90.56971835 energy(sigma->0) = -90.55867696
--------------------------------------------------------------------------------------------------------
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 -79.5981 2 -79.5525 3 -79.6488 4 -79.6241 5 -93.0587
6 -92.9227 7 -93.1706 8 -93.4048 9 -39.6302 10 -39.6012
11 -39.5289 12 -39.5559 13 -39.7471 14 -39.7249 15 -40.5856
16 -39.7867 17 -39.8100 18 -41.0231
E-fermi : -5.6813 XC(G=0): -2.5508 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2864 2.00000
2 -23.7599 2.00000
3 -23.6740 2.00000
4 -23.1195 2.00000
5 -14.2873 2.00000
6 -13.0838 2.00000
7 -12.9698 2.00000
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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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-16.743 20.543 0.052 0.027 -0.006 -0.066 -0.034 0.007
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-0.021 0.027 0.013 -10.228 0.058 -0.018 12.631 -0.077
0.004 -0.006 -0.043 0.058 -10.328 0.058 -0.077 12.764
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0.026 -0.034 -0.018 12.631 -0.077 0.024 -15.517 0.104
-0.006 0.007 0.058 -0.077 12.764 -0.078 0.104 -15.696
total augmentation occupancy for first ion, spin component: 1
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0.146 0.133 2.278 -0.030 0.085 0.284 -0.019 0.059
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-0.005 -0.003 0.059 -0.080 0.416 0.017 -0.022 0.078
------------------------ 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 164.06927 1298.12515 -304.62030 -69.22473 -107.48001 -709.81211
Hartree 868.38474 1719.31484 538.81339 -58.70521 -72.39113 -470.63235
E(xc) -204.64492 -203.93955 -205.07052 -0.07462 -0.14013 -0.63576
Local -1610.08162 -3574.58484 -825.32735 129.01820 175.84900 1159.11873
n-local 13.90172 14.89377 15.20830 1.16147 0.27671 0.75852
augment 7.69050 6.89406 7.95738 -0.20688 0.11663 0.61192
Kinetic 749.35440 733.22058 761.42145 -4.60427 4.31937 21.24937
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7928613 1.4570806 -4.0846077 -2.6360346 0.5504363 0.6583301
in kB -6.0768364 2.3345014 -6.5442658 -4.2233948 0.8818966 1.0547616
external PRESSURE = -3.4288669 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
-----------------------------------------------------------------------------------------------
-.414E+02 0.196E+03 0.670E+02 0.432E+02 -.213E+03 -.755E+02 -.203E+01 0.165E+02 0.862E+01 -.274E-02 0.229E-03 0.154E-02
-.145E+03 -.482E+02 0.138E+03 0.149E+03 0.504E+02 -.151E+03 -.367E+01 -.182E+01 0.124E+02 -.212E-02 0.223E-02 0.810E-03
0.741E+02 0.664E+02 -.205E+03 -.696E+02 -.721E+02 0.226E+03 -.453E+01 0.581E+01 -.208E+02 -.183E-02 0.209E-02 0.315E-02
0.125E+03 -.119E+03 0.449E+02 -.138E+03 0.121E+03 -.583E+02 0.138E+02 -.250E+01 0.134E+02 -.290E-02 0.146E-02 0.172E-02
0.117E+03 0.149E+03 -.839E+01 -.119E+03 -.151E+03 0.833E+01 0.246E+01 0.178E+01 -.761E-01 -.244E-02 0.195E-02 0.299E-02
-.175E+03 0.805E+02 0.376E+02 0.178E+03 -.809E+02 -.384E+02 -.263E+01 0.548E-01 0.768E+00 -.230E-03 0.155E-02 0.262E-03
0.103E+03 -.916E+02 -.139E+03 -.105E+03 0.929E+02 0.141E+03 0.159E+01 -.144E+01 -.279E+01 -.459E-03 -.569E-03 0.319E-03
-.649E+02 -.166E+03 0.632E+02 0.700E+02 0.166E+03 -.648E+02 -.546E+01 -.895E+00 0.173E+01 -.257E-02 0.320E-03 0.125E-02
0.103E+02 0.428E+02 -.271E+02 -.103E+02 -.454E+02 0.290E+02 0.148E-01 0.269E+01 -.175E+01 -.327E-03 -.842E-04 0.294E-03
0.453E+02 0.166E+02 0.277E+02 -.477E+02 -.166E+02 -.297E+02 0.244E+01 -.206E-01 0.198E+01 -.153E-03 0.166E-03 0.264E-03
-.305E+02 0.235E+02 0.421E+02 0.318E+02 -.249E+02 -.450E+02 -.115E+01 0.123E+01 0.279E+01 -.452E-04 0.122E-03 -.138E-03
-.460E+02 0.852E+01 -.289E+02 0.481E+02 -.858E+01 0.313E+02 -.210E+01 -.519E-01 -.234E+01 0.187E-03 0.272E-03 0.357E-03
0.510E+02 -.143E+02 -.150E+02 -.541E+02 0.148E+02 0.151E+02 0.317E+01 -.422E+00 -.172E+00 0.297E-03 0.728E-04 0.135E-03
-.950E+01 -.256E+02 -.483E+02 0.110E+02 0.269E+02 0.507E+02 -.147E+01 -.132E+01 -.248E+01 -.364E-03 -.248E-04 -.272E-04
-.330E+01 -.415E+02 0.145E+02 0.542E+01 0.450E+02 -.162E+02 -.277E+01 -.308E+01 0.195E+01 -.416E-03 -.278E-03 0.297E-03
-.358E+01 -.283E+02 0.465E+02 0.314E+01 0.294E+02 -.488E+02 0.737E-01 -.120E+01 0.284E+01 -.406E-03 0.235E-04 -.178E-04
-.369E+02 -.347E+02 -.189E+02 0.385E+02 0.362E+02 0.206E+02 -.200E+01 -.163E+01 -.172E+01 -.287E-03 0.188E-04 0.256E-03
0.309E+02 -.313E+02 -.391E+01 -.336E+02 0.296E+02 0.548E+01 0.321E+01 0.286E+01 -.207E+01 -.235E-03 -.340E-03 0.274E-03
-----------------------------------------------------------------------------------------------
0.104E+01 -.166E+02 -.123E+02 -.639E-13 -.156E-12 -.391E-13 -.102E+01 0.166E+02 0.123E+02 -.170E-01 0.922E-02 0.137E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70529 2.28832 4.90286 -0.248593 -0.216553 0.084025
5.59462 4.72162 4.17645 0.293568 0.436506 -0.236757
3.22262 3.53628 6.74942 -0.091309 0.168286 0.226733
3.50471 5.76224 5.24228 0.380839 -0.302759 0.048541
3.29641 2.24149 5.74805 0.106447 -0.181365 -0.137469
6.00441 3.19350 4.49677 0.218425 -0.282685 -0.026953
2.92987 5.15653 6.67142 0.205791 -0.180827 -0.176941
4.94942 6.20029 4.44963 -0.338627 -0.665503 0.163198
3.28807 1.00032 6.56202 0.010197 0.010037 0.061689
2.13994 2.25837 4.80692 0.052900 0.025497 -0.042518
6.53792 2.62676 3.24519 0.182997 -0.167421 -0.115541
6.99486 3.20695 5.60882 0.026009 -0.110850 0.038344
1.46075 5.36731 6.73895 -0.004741 0.104831 -0.109082
3.62579 5.78541 7.82873 0.008176 0.023310 -0.051121
3.79758 8.03373 4.68537 -0.644169 0.414508 0.258682
4.86303 6.80816 3.06778 -0.367539 -0.121552 0.528669
5.89505 6.99709 5.30426 -0.329057 -0.115055 -0.012131
3.29051 7.54082 5.02567 0.538686 1.161595 -0.501368
-----------------------------------------------------------------------------------
total drift: 0.001793 -0.022907 -0.002861
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.5531562699 eV
energy without entropy= -90.5697183456 energy(sigma->0) = -90.55867696
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.979 0.005 4.219
2 1.233 2.998 0.005 4.236
3 1.238 2.971 0.005 4.215
4 1.238 2.956 0.005 4.199
5 0.673 0.961 0.308 1.942
6 0.673 0.975 0.327 1.975
7 0.673 0.953 0.300 1.925
8 0.668 0.917 0.285 1.870
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.154 0.001 0.000 0.155
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.148 0.001 0.000 0.149
17 0.150 0.001 0.000 0.150
18 0.147 0.002 0.000 0.149
--------------------------------------------------
tot 9.15 15.72 1.24 26.11
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.845
User time (sec): 158.541
System time (sec): 1.304
Elapsed time (sec): 160.076
Maximum memory used (kb): 890412.
Average memory used (kb): N/A
Minor page faults: 174578
Major page faults: 0
Voluntary context switches: 4554