iterations/neb0_image06_iter205_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 06:03:31
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 0.475 0.226 0.485- 6 1.65 5 1.65
2 0.572 0.476 0.471- 6 1.63 8 1.63
3 0.301 0.353 0.651- 7 1.64 5 1.64
4 0.330 0.577 0.505- 7 1.66 8 1.71
5 0.331 0.217 0.565- 10 1.49 9 1.50 3 1.64 1 1.65
6 0.609 0.318 0.458- 11 1.49 12 1.49 2 1.63 1 1.65
7 0.285 0.516 0.653- 14 1.48 13 1.50 3 1.64 4 1.66
8 0.486 0.613 0.448- 16 1.49 17 1.51 2 1.63 4 1.71
9 0.336 0.104 0.664- 5 1.50
10 0.224 0.199 0.463- 5 1.49
11 0.655 0.292 0.319- 6 1.49
12 0.713 0.293 0.562- 6 1.49
13 0.145 0.548 0.695- 7 1.50
14 0.382 0.578 0.747- 7 1.48
15 0.389 0.810 0.531-
16 0.468 0.655 0.306- 8 1.49
17 0.586 0.712 0.503- 8 1.51
18 0.322 0.785 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)
0.475230240 0.225573830 0.485305700
0.572137960 0.476431070 0.470726500
0.300930810 0.353314630 0.651093910
0.329593320 0.577012350 0.505469440
0.331307180 0.216614830 0.565315470
0.608884760 0.317939710 0.458422420
0.285485560 0.516230750 0.653106000
0.486265980 0.613409760 0.447731080
0.335704550 0.104036560 0.663901330
0.224340550 0.198747120 0.462589780
0.654818340 0.292100900 0.319340490
0.713033360 0.293252870 0.562494940
0.145152600 0.547564960 0.695018240
0.381656060 0.577909540 0.747458400
0.389482700 0.810383040 0.530953200
0.468266100 0.655232150 0.305987790
0.586046800 0.711974960 0.503398980
0.321749060 0.784788850 0.502744430
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)
0.47523024 0.22557383 0.48530570
0.57213796 0.47643107 0.47072650
0.30093081 0.35331463 0.65109391
0.32959332 0.57701235 0.50546944
0.33130718 0.21661483 0.56531547
0.60888476 0.31793971 0.45842242
0.28548556 0.51623075 0.65310600
0.48626598 0.61340976 0.44773108
0.33570455 0.10403656 0.66390133
0.22434055 0.19874712 0.46258978
0.65481834 0.29210090 0.31934049
0.71303336 0.29325287 0.56249494
0.14515260 0.54756496 0.69501824
0.38165606 0.57790954 0.74745840
0.38948270 0.81038304 0.53095320
0.46826610 0.65523215 0.30598779
0.58604680 0.71197496 0.50339898
0.32174906 0.78478885 0.50274443
position of ions in cartesian coordinates (Angst):
4.75230240 2.25573830 4.85305700
5.72137960 4.76431070 4.70726500
3.00930810 3.53314630 6.51093910
3.29593320 5.77012350 5.05469440
3.31307180 2.16614830 5.65315470
6.08884760 3.17939710 4.58422420
2.85485560 5.16230750 6.53106000
4.86265980 6.13409760 4.47731080
3.35704550 1.04036560 6.63901330
2.24340550 1.98747120 4.62589780
6.54818340 2.92100900 3.19340490
7.13033360 2.93252870 5.62494940
1.45152600 5.47564960 6.95018240
3.81656060 5.77909540 7.47458400
3.89482700 8.10383040 5.30953200
4.68266100 6.55232150 3.05987790
5.86046800 7.11974960 5.03398980
3.21749060 7.84788850 5.02744430
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3702250E+03 (-0.1434324E+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 = 1147.20536123
-Hartree energ DENC = -2939.71969989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.37520185
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00437672
eigenvalues EBANDS = -270.35632898
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.22497548 eV
energy without entropy = 370.22935220 energy(sigma->0) = 370.22643439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3658406E+03 (-0.3538116E+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 = 1147.20536123
-Hartree energ DENC = -2939.71969989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.37520185
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00295827
eigenvalues EBANDS = -636.20428410
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.38435535 eV
energy without entropy = 4.38139707 energy(sigma->0) = 4.38336925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9993162E+02 (-0.9959098E+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 = 1147.20536123
-Hartree energ DENC = -2939.71969989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.37520185
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01733875
eigenvalues EBANDS = -736.15028181
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.54726189 eV
energy without entropy = -95.56460064 energy(sigma->0) = -95.55304147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4780773E+01 (-0.4765962E+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 = 1147.20536123
-Hartree energ DENC = -2939.71969989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.37520185
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02465541
eigenvalues EBANDS = -740.93837155
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32803496 eV
energy without entropy = -100.35269037 energy(sigma->0) = -100.33625343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9882624E-01 (-0.9876854E-01)
number of electron 49.9999944 magnetization
augmentation part 2.6920703 magnetization
Broyden mixing:
rms(total) = 0.22480E+01 rms(broyden)= 0.22471E+01
rms(prec ) = 0.27498E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.20536123
-Hartree energ DENC = -2939.71969989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.37520185
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02426166
eigenvalues EBANDS = -741.03680404
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.42686120 eV
energy without entropy = -100.45112286 energy(sigma->0) = -100.43494842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8542811E+01 (-0.3059398E+01)
number of electron 49.9999951 magnetization
augmentation part 2.1255755 magnetization
Broyden mixing:
rms(total) = 0.11742E+01 rms(broyden)= 0.11738E+01
rms(prec ) = 0.13049E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1868
1.1868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.20536123
-Hartree energ DENC = -3041.21186761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.07644635
PAW double counting = 3129.11416341 -3067.47568420
entropy T*S EENTRO = 0.01859024
eigenvalues EBANDS = -636.24621042
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.88404980 eV
energy without entropy = -91.90264004 energy(sigma->0) = -91.89024655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8104120E+00 (-0.1753152E+00)
number of electron 49.9999950 magnetization
augmentation part 2.0352702 magnetization
Broyden mixing:
rms(total) = 0.47944E+00 rms(broyden)= 0.47937E+00
rms(prec ) = 0.58435E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2663
1.1274 1.4052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.20536123
-Hartree energ DENC = -3067.84106777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.17630610
PAW double counting = 4801.26375360 -4739.74347761
entropy T*S EENTRO = 0.01652063
eigenvalues EBANDS = -610.78618520
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.07363782 eV
energy without entropy = -91.09015846 energy(sigma->0) = -91.07914470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3732999E+00 (-0.5368345E-01)
number of electron 49.9999950 magnetization
augmentation part 2.0575989 magnetization
Broyden mixing:
rms(total) = 0.16688E+00 rms(broyden)= 0.16687E+00
rms(prec ) = 0.22844E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4682
2.1914 1.1066 1.1066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.20536123
-Hartree energ DENC = -3083.18700028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39761676
PAW double counting = 5520.76766852 -5459.24399968
entropy T*S EENTRO = 0.01505047
eigenvalues EBANDS = -596.29018616
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.70033795 eV
energy without entropy = -90.71538842 energy(sigma->0) = -90.70535477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9079347E-01 (-0.1296207E-01)
number of electron 49.9999951 magnetization
augmentation part 2.0584093 magnetization
Broyden mixing:
rms(total) = 0.42111E-01 rms(broyden)= 0.42089E-01
rms(prec ) = 0.86908E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5408
2.4017 1.0883 1.0883 1.5849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.20536123
-Hartree energ DENC = -3099.69324453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41566805
PAW double counting = 5823.89222442 -5762.42385002
entropy T*S EENTRO = 0.01475566
eigenvalues EBANDS = -580.65561049
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.60954448 eV
energy without entropy = -90.62430014 energy(sigma->0) = -90.61446303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.1031972E-01 (-0.3861350E-02)
number of electron 49.9999951 magnetization
augmentation part 2.0495108 magnetization
Broyden mixing:
rms(total) = 0.28787E-01 rms(broyden)= 0.28777E-01
rms(prec ) = 0.54055E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6557
2.5124 2.5124 0.9559 1.1488 1.1488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.20536123
-Hartree energ DENC = -3108.99959377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77579728
PAW double counting = 5838.54742534 -5777.09022158
entropy T*S EENTRO = 0.01499195
eigenvalues EBANDS = -571.68813640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59922476 eV
energy without entropy = -90.61421671 energy(sigma->0) = -90.60422207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 599
total energy-change (2. order) :-0.4266187E-02 (-0.9829849E-03)
number of electron 49.9999951 magnetization
augmentation part 2.0554717 magnetization
Broyden mixing:
rms(total) = 0.14668E-01 rms(broyden)= 0.14661E-01
rms(prec ) = 0.30418E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6135
2.7387 1.8236 1.8236 0.9736 1.1608 1.1608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.20536123
-Hartree energ DENC = -3111.43695177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72885960
PAW double counting = 5756.47866658 -5694.97834122
entropy T*S EENTRO = 0.01512371
eigenvalues EBANDS = -569.25136027
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.60349095 eV
energy without entropy = -90.61861466 energy(sigma->0) = -90.60853218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2682917E-02 (-0.2379825E-03)
number of electron 49.9999951 magnetization
augmentation part 2.0539509 magnetization
Broyden mixing:
rms(total) = 0.84112E-02 rms(broyden)= 0.84099E-02
rms(prec ) = 0.19093E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7695
3.5935 2.5483 2.0039 1.1245 1.1245 0.9958 0.9958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.20536123
-Hartree energ DENC = -3114.19545116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82978782
PAW double counting = 5780.68575468 -5719.18680840
entropy T*S EENTRO = 0.01504821
eigenvalues EBANDS = -566.59501744
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.60617386 eV
energy without entropy = -90.62122208 energy(sigma->0) = -90.61118993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.4007200E-02 (-0.1442441E-03)
number of electron 49.9999951 magnetization
augmentation part 2.0542566 magnetization
Broyden mixing:
rms(total) = 0.62059E-02 rms(broyden)= 0.62046E-02
rms(prec ) = 0.10836E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7336
3.6205 2.3637 2.3637 0.9405 1.1284 1.1284 1.1618 1.1618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.20536123
-Hartree energ DENC = -3115.83496145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82701163
PAW double counting = 5768.28232071 -5706.77428106
entropy T*S EENTRO = 0.01505602
eigenvalues EBANDS = -564.96583933
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61018106 eV
energy without entropy = -90.62523708 energy(sigma->0) = -90.61519973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.3324029E-02 (-0.8911661E-04)
number of electron 49.9999951 magnetization
augmentation part 2.0535149 magnetization
Broyden mixing:
rms(total) = 0.36217E-02 rms(broyden)= 0.36185E-02
rms(prec ) = 0.65414E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8839
5.3593 2.6757 2.2604 1.4731 0.9116 1.0972 1.0972 1.0402 1.0402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.20536123
-Hartree energ DENC = -3116.54941162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84184441
PAW double counting = 5777.44480628 -5715.94078241
entropy T*S EENTRO = 0.01516799
eigenvalues EBANDS = -564.26564217
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61350509 eV
energy without entropy = -90.62867309 energy(sigma->0) = -90.61856109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1846818E-02 (-0.2868818E-04)
number of electron 49.9999951 magnetization
augmentation part 2.0528903 magnetization
Broyden mixing:
rms(total) = 0.38537E-02 rms(broyden)= 0.38529E-02
rms(prec ) = 0.54815E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8948
5.9026 2.7457 2.3111 1.8381 1.1085 1.1085 0.9457 0.9457 1.0213 1.0213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.20536123
-Hartree energ DENC = -3116.86729430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84467675
PAW double counting = 5780.47076956 -5718.96833176
entropy T*S EENTRO = 0.01515184
eigenvalues EBANDS = -563.95083642
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61535191 eV
energy without entropy = -90.63050375 energy(sigma->0) = -90.62040252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.1319606E-02 (-0.3310366E-04)
number of electron 49.9999951 magnetization
augmentation part 2.0531726 magnetization
Broyden mixing:
rms(total) = 0.17895E-02 rms(broyden)= 0.17873E-02
rms(prec ) = 0.27526E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9993
6.8158 3.1966 2.5841 1.9506 1.2153 1.1525 1.1525 0.9651 0.8992 1.0305
1.0305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.20536123
-Hartree energ DENC = -3116.84914255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83843721
PAW double counting = 5778.34533643 -5716.84202577
entropy T*S EENTRO = 0.01510277
eigenvalues EBANDS = -563.96489203
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61667152 eV
energy without entropy = -90.63177428 energy(sigma->0) = -90.62170577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.6739827E-03 (-0.1075648E-04)
number of electron 49.9999951 magnetization
augmentation part 2.0536732 magnetization
Broyden mixing:
rms(total) = 0.14008E-02 rms(broyden)= 0.14001E-02
rms(prec ) = 0.18356E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0001
7.0616 3.4968 2.5570 2.1237 1.5466 1.1420 1.1420 0.9314 1.0231 1.0231
0.9768 0.9768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.20536123
-Hartree energ DENC = -3116.75096726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83228187
PAW double counting = 5776.95404134 -5715.44974112
entropy T*S EENTRO = 0.01511021
eigenvalues EBANDS = -564.05858295
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61734550 eV
energy without entropy = -90.63245571 energy(sigma->0) = -90.62238224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.2569808E-03 (-0.2433937E-05)
number of electron 49.9999951 magnetization
augmentation part 2.0536290 magnetization
Broyden mixing:
rms(total) = 0.82400E-03 rms(broyden)= 0.82392E-03
rms(prec ) = 0.10781E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0778
7.5130 4.2078 2.6435 2.5021 1.7853 1.0337 1.0337 1.1534 1.1534 1.0641
1.0641 0.9287 0.9287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.20536123
-Hartree energ DENC = -3116.72585715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83089856
PAW double counting = 5776.23348645 -5714.72905621
entropy T*S EENTRO = 0.01511063
eigenvalues EBANDS = -564.08269718
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61760248 eV
energy without entropy = -90.63271311 energy(sigma->0) = -90.62263936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 473
total energy-change (2. order) :-0.1301487E-03 (-0.2111105E-05)
number of electron 49.9999951 magnetization
augmentation part 2.0534640 magnetization
Broyden mixing:
rms(total) = 0.21166E-03 rms(broyden)= 0.21112E-03
rms(prec ) = 0.32437E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0317
7.5834 4.3533 2.5945 2.4955 1.8367 1.0330 1.0330 1.1751 1.1751 1.1009
1.1009 1.0947 0.9143 0.9537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.20536123
-Hartree energ DENC = -3116.71548943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83094622
PAW double counting = 5776.61533807 -5715.11099133
entropy T*S EENTRO = 0.01511897
eigenvalues EBANDS = -564.09316754
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61773263 eV
energy without entropy = -90.63285159 energy(sigma->0) = -90.62277228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2758171E-04 (-0.4468893E-06)
number of electron 49.9999951 magnetization
augmentation part 2.0534519 magnetization
Broyden mixing:
rms(total) = 0.19830E-03 rms(broyden)= 0.19817E-03
rms(prec ) = 0.26883E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0883
7.8492 4.7847 2.7310 2.7310 2.2112 1.7719 1.0434 1.0434 1.1538 1.1538
1.0697 1.0697 0.9105 0.9007 0.9007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.20536123
-Hartree energ DENC = -3116.71835161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83123151
PAW double counting = 5776.84874620 -5715.34444250
entropy T*S EENTRO = 0.01511756
eigenvalues EBANDS = -564.09057379
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61776021 eV
energy without entropy = -90.63287777 energy(sigma->0) = -90.62279940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.2129365E-04 (-0.3150722E-06)
number of electron 49.9999951 magnetization
augmentation part 2.0534496 magnetization
Broyden mixing:
rms(total) = 0.19181E-03 rms(broyden)= 0.19179E-03
rms(prec ) = 0.24052E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0459
7.9235 4.8888 2.8946 2.7292 2.0764 1.8581 1.1010 1.1010 1.1380 1.1380
1.0254 1.0254 0.9209 0.9130 1.0006 1.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.20536123
-Hartree energ DENC = -3116.72250591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83147968
PAW double counting = 5776.81177270 -5715.30753369
entropy T*S EENTRO = 0.01511657
eigenvalues EBANDS = -564.08662327
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61778150 eV
energy without entropy = -90.63289807 energy(sigma->0) = -90.62282036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1651141E-05 (-0.4581770E-07)
number of electron 49.9999951 magnetization
augmentation part 2.0534496 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.20536123
-Hartree energ DENC = -3116.72339104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83147318
PAW double counting = 5776.75890726 -5715.25466254
entropy T*S EENTRO = 0.01511594
eigenvalues EBANDS = -564.08573837
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61778315 eV
energy without entropy = -90.63289910 energy(sigma->0) = -90.62282180
--------------------------------------------------------------------------------------------------------
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 -79.6506 2 -79.6491 3 -79.6957 4 -79.5290 5 -93.1466
6 -93.1038 7 -93.1265 8 -93.2951 9 -39.6251 10 -39.6022
11 -39.6606 12 -39.6489 13 -39.7865 14 -39.6242 15 -40.5899
16 -39.6957 17 -39.6401 18 -40.6897
E-fermi : -5.6756 XC(G=0): -2.5680 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2714 2.00000
2 -23.7630 2.00000
3 -23.6534 2.00000
4 -23.1252 2.00000
5 -14.2132 2.00000
6 -13.1991 2.00000
7 -12.7928 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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-16.754 20.558 0.049 0.033 -0.005 -0.062 -0.041 0.006
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-0.026 0.033 0.009 -10.236 0.051 -0.012 12.642 -0.069
0.004 -0.005 -0.045 0.051 -10.344 0.060 -0.069 12.787
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total augmentation occupancy for first ion, spin component: 1
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-0.006 -0.003 0.062 -0.070 0.419 0.018 -0.020 0.079
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 383.15031 1311.15167 -547.09877 -70.16020 -79.79832 -594.36018
Hartree 1029.55389 1742.64163 344.52715 -52.24226 -57.30468 -396.68068
E(xc) -204.20677 -203.75431 -204.90655 -0.07731 0.03791 -0.42733
Local -1985.61445 -3612.85511 -391.24865 121.26701 137.44760 976.22689
n-local 15.24949 14.02507 14.81975 1.27379 -1.20420 0.12735
augment 7.28713 7.03756 8.06251 -0.11867 0.11631 0.51141
Kinetic 740.50859 734.71985 765.04085 -1.89421 1.42962 15.36640
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.5387526 0.4994142 -3.2706405 -1.9518483 0.7242300 0.7638595
in kB -10.4762412 0.8001501 -5.2401460 -3.1272071 1.1603450 1.2238384
external PRESSURE = -4.9720790 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
-----------------------------------------------------------------------------------------------
-.467E+02 0.191E+03 0.787E+02 0.483E+02 -.206E+03 -.892E+02 -.154E+01 0.157E+02 0.107E+02 0.115E-03 -.465E-03 -.137E-03
-.181E+03 -.628E+02 0.325E+02 0.191E+03 0.677E+02 -.248E+02 -.105E+02 -.498E+01 -.785E+01 0.556E-04 0.319E-03 0.347E-04
0.113E+03 0.693E+02 -.175E+03 -.116E+03 -.750E+02 0.191E+03 0.294E+01 0.554E+01 -.160E+02 -.240E-03 -.383E-04 0.761E-03
0.151E+03 -.120E+03 0.914E+02 -.168E+03 0.124E+03 -.110E+03 0.182E+02 -.469E+01 0.182E+02 0.536E-03 0.215E-03 0.329E-03
0.103E+03 0.154E+03 -.109E+02 -.105E+03 -.156E+03 0.107E+02 0.239E+01 0.224E+01 0.158E+00 -.233E-04 0.374E-03 0.389E-03
-.173E+03 0.792E+02 0.519E+02 0.175E+03 -.792E+02 -.528E+02 -.277E+01 0.712E-02 0.902E+00 -.805E-04 -.108E-03 0.876E-05
0.100E+03 -.900E+02 -.144E+03 -.994E+02 0.921E+02 0.147E+03 -.807E+00 -.206E+01 -.259E+01 -.290E-04 -.807E-03 0.736E-03
-.550E+02 -.156E+03 0.822E+02 0.593E+02 0.157E+03 -.858E+02 -.475E+01 -.159E+01 0.351E+01 0.507E-03 0.237E-03 -.163E-03
0.760E+01 0.399E+02 -.319E+02 -.749E+01 -.422E+02 0.338E+02 -.872E-01 0.235E+01 -.208E+01 -.118E-04 -.377E-04 0.512E-04
0.414E+02 0.208E+02 0.303E+02 -.436E+02 -.212E+02 -.324E+02 0.224E+01 0.366E+00 0.217E+01 -.195E-04 -.214E-04 0.365E-05
-.282E+02 0.150E+02 0.464E+02 0.292E+02 -.157E+02 -.493E+02 -.964E+00 0.524E+00 0.299E+01 0.266E-04 -.301E-04 -.651E-04
-.445E+02 0.151E+02 -.261E+02 0.467E+02 -.158E+02 0.282E+02 -.220E+01 0.475E+00 -.221E+01 0.311E-04 -.681E-05 0.332E-04
0.463E+02 -.164E+02 -.238E+02 -.490E+02 0.171E+02 0.245E+02 0.293E+01 -.627E+00 -.947E+00 -.511E-06 -.350E-04 0.950E-04
-.163E+02 -.255E+02 -.489E+02 0.184E+02 0.268E+02 0.512E+02 -.207E+01 -.135E+01 -.201E+01 -.222E-05 -.109E-05 0.780E-04
-.129E+02 -.336E+02 -.110E+02 0.163E+02 0.356E+02 0.125E+02 -.403E+01 -.165E+01 -.181E+01 0.273E-04 0.721E-04 0.942E-05
-.147E+01 -.235E+02 0.505E+02 0.963E+00 0.242E+02 -.536E+02 0.347E+00 -.942E+00 0.302E+01 0.429E-04 0.662E-04 -.494E-04
-.356E+02 -.385E+02 -.857E+01 0.370E+02 0.404E+02 0.996E+01 -.215E+01 -.191E+01 -.100E+01 -.406E-04 0.379E-04 -.227E-04
0.306E+02 -.269E+02 0.961E+01 -.342E+02 0.261E+02 -.110E+02 0.424E+01 0.158E+01 0.167E+01 0.583E-04 0.126E-03 0.195E-04
-----------------------------------------------------------------------------------------------
-.144E+01 -.896E+01 -.673E+01 0.924E-13 0.139E-12 0.128E-12 0.142E+01 0.895E+01 0.673E+01 0.952E-03 -.105E-03 0.211E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.75230 2.25574 4.85306 0.008984 -0.036986 0.136680
5.72138 4.76431 4.70726 0.125849 -0.131738 -0.180696
3.00931 3.53315 6.51094 -0.026011 -0.148093 0.144478
3.29593 5.77012 5.05469 0.798474 -0.036638 -0.237249
3.31307 2.16615 5.65315 0.031460 -0.075960 -0.030775
6.08885 3.17940 4.58422 -0.114580 -0.026278 -0.002745
2.85486 5.16231 6.53106 0.165295 0.039356 -0.024683
4.86266 6.13410 4.47731 -0.391459 -0.253417 -0.034725
3.35705 1.04037 6.63901 0.020517 0.112991 -0.164486
2.24341 1.98747 4.62590 0.067951 -0.042978 0.079124
6.54818 2.92101 3.19340 0.065999 -0.131524 0.048558
7.13033 2.93253 5.62495 -0.060652 -0.148093 -0.114716
1.45153 5.47565 6.95018 0.144712 0.054629 -0.337847
3.81656 5.77910 7.47458 0.066901 -0.096025 0.325074
3.89483 8.10383 5.30953 -0.709937 0.395910 -0.259159
4.68266 6.55232 3.05988 -0.163342 -0.211570 -0.009606
5.86047 7.11975 5.03399 -0.693841 0.030024 0.383385
3.21749 7.84789 5.02744 0.663680 0.706390 0.279386
-----------------------------------------------------------------------------------
total drift: -0.021844 -0.007955 -0.004010
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.6177831548 eV
energy without entropy= -90.6328990985 energy(sigma->0) = -90.62282180
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.970 0.005 4.211
2 1.234 2.990 0.005 4.228
3 1.235 2.980 0.005 4.219
4 1.244 2.938 0.006 4.188
5 0.671 0.948 0.303 1.921
6 0.672 0.956 0.310 1.938
7 0.673 0.959 0.304 1.936
8 0.670 0.927 0.285 1.881
9 0.151 0.001 0.000 0.152
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.150 0.001 0.000 0.151
14 0.154 0.001 0.000 0.154
15 0.155 0.001 0.000 0.157
16 0.152 0.001 0.000 0.152
17 0.149 0.001 0.000 0.150
18 0.151 0.001 0.000 0.152
--------------------------------------------------
tot 9.15 15.68 1.22 26.05
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 157.814
User time (sec): 156.990
System time (sec): 0.824
Elapsed time (sec): 158.021
Maximum memory used (kb): 890000.
Average memory used (kb): N/A
Minor page faults: 173124
Major page faults: 0
Voluntary context switches: 2062