iterations/neb0_image05_iter286_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 09:51:14
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 0.470 0.279 0.493- 6 1.63 5 1.63
2 0.611 0.503 0.528- 6 1.63 8 1.66
3 0.248 0.365 0.623- 5 1.64 7 1.65
4 0.179 0.611 0.517- 18 0.97 7 1.66
5 0.326 0.236 0.558- 9 1.48 10 1.50 1 1.63 3 1.64
6 0.616 0.349 0.474- 12 1.48 11 1.48 1 1.63 2 1.63
7 0.230 0.527 0.649- 13 1.47 14 1.50 3 1.65 4 1.66
8 0.580 0.654 0.466- 17 1.48 16 1.49 15 1.49 2 1.66
9 0.345 0.141 0.670- 5 1.48
10 0.244 0.178 0.447- 5 1.50
11 0.647 0.350 0.329- 6 1.48
12 0.714 0.276 0.558- 6 1.48
13 0.125 0.553 0.749- 7 1.47
14 0.363 0.567 0.705- 7 1.50
15 0.546 0.748 0.577- 8 1.49
16 0.465 0.647 0.372- 8 1.49
17 0.697 0.702 0.390- 8 1.48
18 0.204 0.586 0.426- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.470118080 0.278919270 0.492983620
0.611247480 0.503324400 0.527815880
0.247757540 0.364990660 0.622574480
0.178874540 0.611169680 0.516653980
0.326383370 0.236454830 0.557649370
0.616149600 0.349070880 0.474414100
0.230125530 0.526744880 0.649471230
0.580284250 0.654153740 0.466144350
0.344597290 0.140964050 0.669770220
0.243682650 0.178274670 0.447139370
0.646585240 0.349622220 0.329107100
0.714203210 0.275580380 0.557751790
0.124887830 0.553454850 0.748831370
0.363480280 0.567468430 0.705134850
0.545805690 0.747531150 0.577191270
0.465127880 0.647173460 0.372381220
0.697207440 0.701767070 0.389831110
0.203568160 0.585853540 0.426212940
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)
0.47011808 0.27891927 0.49298362
0.61124748 0.50332440 0.52781588
0.24775754 0.36499066 0.62257448
0.17887454 0.61116968 0.51665398
0.32638337 0.23645483 0.55764937
0.61614960 0.34907088 0.47441410
0.23012553 0.52674488 0.64947123
0.58028425 0.65415374 0.46614435
0.34459729 0.14096405 0.66977022
0.24368265 0.17827467 0.44713937
0.64658524 0.34962222 0.32910710
0.71420321 0.27558038 0.55775179
0.12488783 0.55345485 0.74883137
0.36348028 0.56746843 0.70513485
0.54580569 0.74753115 0.57719127
0.46512788 0.64717346 0.37238122
0.69720744 0.70176707 0.38983111
0.20356816 0.58585354 0.42621294
position of ions in cartesian coordinates (Angst):
4.70118080 2.78919270 4.92983620
6.11247480 5.03324400 5.27815880
2.47757540 3.64990660 6.22574480
1.78874540 6.11169680 5.16653980
3.26383370 2.36454830 5.57649370
6.16149600 3.49070880 4.74414100
2.30125530 5.26744880 6.49471230
5.80284250 6.54153740 4.66144350
3.44597290 1.40964050 6.69770220
2.43682650 1.78274670 4.47139370
6.46585240 3.49622220 3.29107100
7.14203210 2.75580380 5.57751790
1.24887830 5.53454850 7.48831370
3.63480280 5.67468430 7.05134850
5.45805690 7.47531150 5.77191270
4.65127880 6.47173460 3.72381220
6.97207440 7.01767070 3.89831110
2.03568160 5.85853540 4.26212940
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3683024E+03 (-0.1431476E+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 = 900.17991905
-Hartree energ DENC = -2693.85113825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92073114
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.02036211
eigenvalues EBANDS = -270.65158522
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.30238260 eV
energy without entropy = 368.32274471 energy(sigma->0) = 368.30916997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.3635191E+03 (-0.3499517E+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 = 900.17991905
-Hartree energ DENC = -2693.85113825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92073114
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00740560
eigenvalues EBANDS = -634.19849284
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.78324269 eV
energy without entropy = 4.77583709 energy(sigma->0) = 4.78077416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9997854E+02 (-0.9963155E+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 = 900.17991905
-Hartree energ DENC = -2693.85113825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92073114
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02585134
eigenvalues EBANDS = -734.19547879
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.19529752 eV
energy without entropy = -95.22114886 energy(sigma->0) = -95.20391463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4970203E+01 (-0.4957103E+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 = 900.17991905
-Hartree energ DENC = -2693.85113825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92073114
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02637385
eigenvalues EBANDS = -739.16620476
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.16550098 eV
energy without entropy = -100.19187483 energy(sigma->0) = -100.17429226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1009205E+00 (-0.1008801E+00)
number of electron 50.0000055 magnetization
augmentation part 2.6752598 magnetization
Broyden mixing:
rms(total) = 0.22302E+01 rms(broyden)= 0.22290E+01
rms(prec ) = 0.27418E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.17991905
-Hartree energ DENC = -2693.85113825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92073114
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02629927
eigenvalues EBANDS = -739.26705068
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26642148 eV
energy without entropy = -100.29272075 energy(sigma->0) = -100.27518790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8683925E+01 (-0.3106788E+01)
number of electron 50.0000043 magnetization
augmentation part 2.1114354 magnetization
Broyden mixing:
rms(total) = 0.11794E+01 rms(broyden)= 0.11790E+01
rms(prec ) = 0.13140E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1645
1.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.17991905
-Hartree energ DENC = -2797.01982901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.69844222
PAW double counting = 3113.80298994 -3052.22736760
entropy T*S EENTRO = 0.02564481
eigenvalues EBANDS = -632.67744696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.58249635 eV
energy without entropy = -91.60814116 energy(sigma->0) = -91.59104462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8293735E+00 (-0.1783499E+00)
number of electron 50.0000043 magnetization
augmentation part 2.0264536 magnetization
Broyden mixing:
rms(total) = 0.48557E+00 rms(broyden)= 0.48548E+00
rms(prec ) = 0.59453E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2532
1.1179 1.3886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.17991905
-Hartree energ DENC = -2822.92123238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.77277290
PAW double counting = 4752.84974246 -4691.38973207
entropy T*S EENTRO = 0.02604334
eigenvalues EBANDS = -607.90578731
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75312281 eV
energy without entropy = -90.77916615 energy(sigma->0) = -90.76180393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3874724E+00 (-0.5224388E-01)
number of electron 50.0000042 magnetization
augmentation part 2.0467505 magnetization
Broyden mixing:
rms(total) = 0.18023E+00 rms(broyden)= 0.18020E+00
rms(prec ) = 0.24321E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4299
2.1434 1.0732 1.0732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.17991905
-Hartree energ DENC = -2838.14407616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.01298133
PAW double counting = 5465.68114003 -5404.22899693
entropy T*S EENTRO = 0.02536983
eigenvalues EBANDS = -593.52713871
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36565038 eV
energy without entropy = -90.39102021 energy(sigma->0) = -90.37410699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8640556E-01 (-0.1473880E-01)
number of electron 50.0000043 magnetization
augmentation part 2.0543163 magnetization
Broyden mixing:
rms(total) = 0.55079E-01 rms(broyden)= 0.55011E-01
rms(prec ) = 0.10406E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3331
2.2649 1.1230 1.1230 0.8216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.17991905
-Hartree energ DENC = -2852.68988737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.96199191
PAW double counting = 5787.62985301 -5726.22959612
entropy T*S EENTRO = 0.02565459
eigenvalues EBANDS = -579.79233109
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27924482 eV
energy without entropy = -90.30489942 energy(sigma->0) = -90.28779635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.1230991E-01 (-0.2848004E-02)
number of electron 50.0000043 magnetization
augmentation part 2.0473082 magnetization
Broyden mixing:
rms(total) = 0.33171E-01 rms(broyden)= 0.33152E-01
rms(prec ) = 0.68253E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3912
2.1700 1.9247 1.0579 1.0579 0.7457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.17991905
-Hartree energ DENC = -2858.51284050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24124003
PAW double counting = 5829.61263782 -5768.23088091
entropy T*S EENTRO = 0.02482136
eigenvalues EBANDS = -574.21698295
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26693491 eV
energy without entropy = -90.29175627 energy(sigma->0) = -90.27520870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1059211E-02 (-0.1396076E-02)
number of electron 50.0000043 magnetization
augmentation part 2.0417024 magnetization
Broyden mixing:
rms(total) = 0.20980E-01 rms(broyden)= 0.20971E-01
rms(prec ) = 0.43843E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4341
2.3715 2.3715 1.1048 1.1048 0.8258 0.8258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.17991905
-Hartree energ DENC = -2863.69596273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39355395
PAW double counting = 5802.21974698 -5740.82300317
entropy T*S EENTRO = 0.02475322
eigenvalues EBANDS = -569.20215260
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26799412 eV
energy without entropy = -90.29274734 energy(sigma->0) = -90.27624519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2701029E-02 (-0.3884317E-03)
number of electron 50.0000043 magnetization
augmentation part 2.0453863 magnetization
Broyden mixing:
rms(total) = 0.10702E-01 rms(broyden)= 0.10693E-01
rms(prec ) = 0.27162E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4166
2.5648 2.4324 1.1653 1.1653 1.0143 0.7870 0.7870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.17991905
-Hartree energ DENC = -2865.77855073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41997476
PAW double counting = 5768.31714867 -5706.89784687
entropy T*S EENTRO = 0.02485234
eigenvalues EBANDS = -567.17134356
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27069515 eV
energy without entropy = -90.29554749 energy(sigma->0) = -90.27897927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2867767E-02 (-0.1517295E-03)
number of electron 50.0000043 magnetization
augmentation part 2.0462697 magnetization
Broyden mixing:
rms(total) = 0.10156E-01 rms(broyden)= 0.10153E-01
rms(prec ) = 0.20127E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4760
2.9860 2.4941 1.5022 1.1221 1.1221 0.9875 0.7972 0.7972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.17991905
-Hartree energ DENC = -2867.45079796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45511650
PAW double counting = 5761.81375768 -5700.38675797
entropy T*S EENTRO = 0.02483594
eigenvalues EBANDS = -565.54478736
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27356292 eV
energy without entropy = -90.29839886 energy(sigma->0) = -90.28184157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 758
total energy-change (2. order) :-0.3976186E-02 (-0.1699629E-03)
number of electron 50.0000043 magnetization
augmentation part 2.0445997 magnetization
Broyden mixing:
rms(total) = 0.48761E-02 rms(broyden)= 0.48711E-02
rms(prec ) = 0.10715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5923
3.9970 2.5374 2.0891 1.1101 1.1101 0.9466 0.9466 0.7968 0.7968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.17991905
-Hartree energ DENC = -2869.22890298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48751536
PAW double counting = 5762.60420660 -5701.17642163
entropy T*S EENTRO = 0.02483973
eigenvalues EBANDS = -563.80384643
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27753910 eV
energy without entropy = -90.30237883 energy(sigma->0) = -90.28581901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2707240E-02 (-0.4885801E-04)
number of electron 50.0000043 magnetization
augmentation part 2.0443047 magnetization
Broyden mixing:
rms(total) = 0.39457E-02 rms(broyden)= 0.39437E-02
rms(prec ) = 0.70711E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6963
4.8879 2.6119 2.3728 1.0764 1.0764 1.1805 1.1805 1.0272 0.7749 0.7749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.17991905
-Hartree energ DENC = -2869.88063673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48980433
PAW double counting = 5764.24225246 -5702.81290871
entropy T*S EENTRO = 0.02484256
eigenvalues EBANDS = -563.15867050
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28024634 eV
energy without entropy = -90.30508890 energy(sigma->0) = -90.28852720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 719
total energy-change (2. order) :-0.2710095E-02 (-0.5426651E-04)
number of electron 50.0000043 magnetization
augmentation part 2.0447259 magnetization
Broyden mixing:
rms(total) = 0.24820E-02 rms(broyden)= 0.24795E-02
rms(prec ) = 0.40695E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7724
6.0155 2.7700 2.2244 1.7590 1.0454 1.0454 1.0817 1.0817 0.9383 0.7673
0.7673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.17991905
-Hartree energ DENC = -2870.14178427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48696754
PAW double counting = 5765.93813723 -5704.50965903
entropy T*S EENTRO = 0.02485936
eigenvalues EBANDS = -562.89654752
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28295644 eV
energy without entropy = -90.30781580 energy(sigma->0) = -90.29124289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.8648835E-03 (-0.1087641E-04)
number of electron 50.0000043 magnetization
augmentation part 2.0450004 magnetization
Broyden mixing:
rms(total) = 0.19587E-02 rms(broyden)= 0.19580E-02
rms(prec ) = 0.29675E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8471
6.5241 3.0268 2.5209 1.8700 1.1037 1.1037 1.2088 1.2088 1.1235 0.9411
0.7667 0.7667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.17991905
-Hartree energ DENC = -2870.04173868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47693662
PAW double counting = 5763.21114579 -5701.78179133
entropy T*S EENTRO = 0.02485003
eigenvalues EBANDS = -562.98829399
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28382132 eV
energy without entropy = -90.30867135 energy(sigma->0) = -90.29210467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 665
total energy-change (2. order) :-0.6957968E-03 (-0.1518758E-04)
number of electron 50.0000043 magnetization
augmentation part 2.0450674 magnetization
Broyden mixing:
rms(total) = 0.94936E-03 rms(broyden)= 0.94790E-03
rms(prec ) = 0.13673E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8923
7.0652 3.4860 2.5621 2.0331 1.5579 1.0938 1.0938 1.1595 1.1595 0.9290
0.9290 0.7651 0.7651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.17991905
-Hartree energ DENC = -2870.07081852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47674876
PAW double counting = 5765.95512070 -5704.52590583
entropy T*S EENTRO = 0.02484233
eigenvalues EBANDS = -562.95957479
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28451712 eV
energy without entropy = -90.30935945 energy(sigma->0) = -90.29279790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1798410E-03 (-0.3354700E-05)
number of electron 50.0000043 magnetization
augmentation part 2.0448174 magnetization
Broyden mixing:
rms(total) = 0.74072E-03 rms(broyden)= 0.74019E-03
rms(prec ) = 0.98493E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8955
7.4373 3.8230 2.6098 2.3047 1.4809 1.1009 1.1009 1.1333 1.1333 0.7671
0.7671 0.9846 0.9846 0.9089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.17991905
-Hartree energ DENC = -2870.08385435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47757905
PAW double counting = 5765.90599391 -5704.47736215
entropy T*S EENTRO = 0.02483747
eigenvalues EBANDS = -562.94696113
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28469696 eV
energy without entropy = -90.30953443 energy(sigma->0) = -90.29297612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5559895E-04 (-0.5820064E-06)
number of electron 50.0000043 magnetization
augmentation part 2.0447788 magnetization
Broyden mixing:
rms(total) = 0.43367E-03 rms(broyden)= 0.43361E-03
rms(prec ) = 0.60184E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9491
7.6742 4.2518 2.4804 2.4804 1.6325 1.6325 1.1500 1.1500 1.1633 1.1633
0.7657 0.7657 0.9904 0.9904 0.9463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.17991905
-Hartree energ DENC = -2870.06910096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47681358
PAW double counting = 5765.48551859 -5704.05666170
entropy T*S EENTRO = 0.02484003
eigenvalues EBANDS = -562.96123234
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28475256 eV
energy without entropy = -90.30959259 energy(sigma->0) = -90.29303257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 454
total energy-change (2. order) :-0.5053772E-04 (-0.1294530E-05)
number of electron 50.0000043 magnetization
augmentation part 2.0448654 magnetization
Broyden mixing:
rms(total) = 0.28213E-03 rms(broyden)= 0.28160E-03
rms(prec ) = 0.37955E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9281
7.8867 4.5188 2.6535 2.6535 1.8045 1.5299 1.1319 1.1319 1.1314 1.1314
0.9721 0.9721 0.9616 0.7659 0.7659 0.8388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.17991905
-Hartree energ DENC = -2870.05404910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47623809
PAW double counting = 5764.87583931 -5703.44672021
entropy T*S EENTRO = 0.02484540
eigenvalues EBANDS = -562.97602683
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28480310 eV
energy without entropy = -90.30964850 energy(sigma->0) = -90.29308490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.7489647E-05 (-0.2223339E-06)
number of electron 50.0000043 magnetization
augmentation part 2.0448654 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.17991905
-Hartree energ DENC = -2870.05850238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47654745
PAW double counting = 5764.86423019 -5703.43518135
entropy T*S EENTRO = 0.02484358
eigenvalues EBANDS = -562.97181831
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28481059 eV
energy without entropy = -90.30965416 energy(sigma->0) = -90.29309178
--------------------------------------------------------------------------------------------------------
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 -79.7593 2 -79.6470 3 -79.6290 4 -79.6227 5 -93.1200
6 -93.0866 7 -92.9636 8 -92.7586 9 -39.6188 10 -39.6072
11 -39.7032 12 -39.6980 13 -39.5893 14 -39.4216 15 -39.7656
16 -39.7653 17 -39.7896 18 -43.9625
E-fermi : -5.7435 XC(G=0): -2.6376 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2063 2.00000
2 -24.0171 2.00000
3 -23.6440 2.00000
4 -23.3419 2.00000
5 -14.1321 2.00000
6 -13.4027 2.00000
7 -12.6343 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.694 -16.780 -0.014 -0.023 -0.001 0.017 0.029 0.001
-16.780 20.590 0.017 0.029 0.001 -0.022 -0.037 -0.002
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-0.023 0.029 0.013 -10.244 0.043 -0.018 12.653 -0.058
-0.001 0.001 -0.055 0.043 -10.377 0.073 -0.058 12.831
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total augmentation occupancy for first ion, spin component: 1
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0.002 0.001 0.076 -0.058 0.444 0.022 -0.016 0.086
------------------------ 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 748.05206 869.31600 -717.19009 -63.81890 -32.65485 -301.37045
Hartree 1422.28899 1334.32328 113.46193 -30.09218 -31.40606 -205.88379
E(xc) -204.35175 -203.69322 -204.36394 -0.07981 0.06209 -0.24183
Local -2758.05960 -2764.07400 25.96595 88.89234 68.32929 495.78770
n-local 16.37352 15.48405 17.87495 -0.87545 -0.26167 -0.00149
augment 7.87372 7.01912 6.87705 0.36175 -0.27941 0.52241
Kinetic 758.32529 731.71819 746.50751 6.32415 -3.76427 10.42388
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9647086 -2.3735169 -3.3335872 0.7118916 0.0251225 -0.7635685
in kB -3.1478116 -3.8027950 -5.3409978 1.1405766 0.0402507 -1.2233722
external PRESSURE = -4.0972015 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
-----------------------------------------------------------------------------------------------
-.343E+02 0.138E+03 0.781E+02 0.339E+02 -.144E+03 -.874E+02 0.330E+00 0.542E+01 0.927E+01 -.445E-03 -.292E-03 -.205E-03
-.117E+03 -.687E+02 -.747E+02 0.122E+03 0.703E+02 0.973E+02 -.508E+01 -.115E+01 -.225E+02 -.440E-03 0.375E-03 -.273E-04
0.122E+03 0.758E+02 -.102E+03 -.134E+03 -.818E+02 0.110E+03 0.115E+02 0.617E+01 -.845E+01 -.198E-03 0.657E-03 0.929E-03
0.118E+03 -.156E+03 0.649E+02 -.139E+03 0.183E+03 -.529E+02 0.217E+02 -.271E+02 -.120E+02 0.366E-03 -.972E-03 0.111E-02
0.641E+02 0.164E+03 -.470E+01 -.655E+02 -.167E+03 0.534E+01 0.107E+01 0.321E+01 -.567E+00 0.602E-03 0.541E-03 0.141E-03
-.143E+03 0.832E+02 0.631E+02 0.145E+03 -.839E+02 -.643E+02 -.260E+01 0.531E+00 0.121E+01 -.830E-03 -.157E-02 -.370E-03
0.281E+02 -.764E+02 -.134E+03 -.276E+02 0.781E+02 0.137E+03 -.167E+00 -.180E+01 -.322E+01 0.425E-03 -.561E-03 0.917E-03
-.216E+02 -.144E+03 0.518E+02 0.210E+02 0.147E+03 -.539E+02 0.501E+00 -.306E+01 0.226E+01 -.534E-03 0.129E-02 -.525E-03
0.429E+00 0.398E+02 -.352E+02 0.449E-01 -.419E+02 0.376E+02 -.361E+00 0.204E+01 -.244E+01 0.323E-04 -.689E-04 0.178E-03
0.289E+02 0.306E+02 0.327E+02 -.306E+02 -.317E+02 -.349E+02 0.172E+01 0.122E+01 0.230E+01 0.629E-04 -.129E-04 -.579E-04
-.212E+02 0.954E+01 0.500E+02 0.219E+02 -.961E+01 -.532E+02 -.634E+00 -.112E-01 0.312E+01 -.387E-04 -.590E-04 -.212E-03
-.381E+02 0.286E+02 -.197E+02 0.403E+02 -.303E+02 0.215E+02 -.212E+01 0.159E+01 -.184E+01 0.348E-04 -.608E-04 0.117E-03
0.313E+02 -.135E+02 -.418E+02 -.339E+02 0.140E+02 0.441E+02 0.235E+01 -.627E+00 -.220E+01 0.872E-04 -.494E-04 0.742E-04
-.227E+02 -.233E+02 -.377E+02 0.253E+02 0.242E+02 0.386E+02 -.273E+01 -.772E+00 -.119E+01 -.742E-04 -.163E-04 0.125E-03
-.108E+01 -.357E+02 -.238E+02 0.422E+00 0.376E+02 0.261E+02 0.753E+00 -.196E+01 -.233E+01 -.139E-03 0.923E-04 0.734E-04
0.169E+02 -.181E+02 0.367E+02 -.194E+02 0.180E+02 -.388E+02 0.237E+01 0.105E+00 0.196E+01 -.655E-04 0.641E-04 -.789E-04
-.292E+02 -.246E+02 0.251E+02 0.320E+02 0.258E+02 -.269E+02 -.253E+01 -.103E+01 0.167E+01 -.655E-04 0.368E-04 -.109E-03
-.632E+01 0.620E+01 0.984E+02 0.838E+01 -.814E+01 -.106E+03 -.193E+01 0.198E+01 0.780E+01 0.191E-03 -.202E-03 -.414E-03
-----------------------------------------------------------------------------------------------
-.241E+02 0.152E+02 0.271E+02 0.604E-13 0.142E-13 0.142E-13 0.241E+02 -.152E+02 -.271E+02 -.103E-02 -.812E-03 0.167E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70118 2.78919 4.92984 -0.167504 -0.143172 -0.042766
6.11247 5.03324 5.27816 0.025967 0.462963 0.084648
2.47758 3.64991 6.22574 -0.210535 0.133903 -0.194992
1.78875 6.11170 5.16654 0.066008 -0.143002 0.031639
3.26383 2.36455 5.57649 -0.281355 -0.008639 0.069690
6.16150 3.49071 4.74414 0.006447 -0.108946 0.047478
2.30126 5.26745 6.49471 0.285676 -0.131496 -0.040373
5.80284 6.54154 4.66144 -0.148763 -0.118428 0.186916
3.44597 1.40964 6.69770 0.112374 -0.123176 -0.032006
2.43683 1.78275 4.47139 0.070819 0.083110 0.130162
6.46585 3.49622 3.29107 0.105373 -0.085411 -0.080699
7.14203 2.75580 5.57752 0.106843 -0.042784 -0.043642
1.24888 5.53455 7.48831 -0.186688 -0.077635 0.162362
3.63480 5.67468 7.05135 -0.117336 0.208583 -0.230266
5.45806 7.47531 5.77191 0.096920 -0.063820 -0.015452
4.65128 6.47173 3.72381 -0.159326 -0.016829 -0.101865
6.97207 7.01767 3.89831 0.263982 0.138552 -0.082127
2.03568 5.85854 4.26213 0.131099 0.036228 0.151293
-----------------------------------------------------------------------------------
total drift: -0.003684 0.006963 0.013530
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2848105874 eV
energy without entropy= -90.3096541638 energy(sigma->0) = -90.29309178
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.992 0.004 4.227
2 1.238 2.968 0.006 4.211
3 1.234 2.975 0.004 4.214
4 1.243 2.947 0.010 4.200
5 0.670 0.955 0.313 1.938
6 0.674 0.969 0.318 1.960
7 0.673 0.954 0.299 1.927
8 0.690 0.983 0.201 1.874
9 0.153 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.154 0.001 0.000 0.155
14 0.151 0.001 0.000 0.152
15 0.150 0.001 0.000 0.151
16 0.152 0.001 0.000 0.153
17 0.153 0.001 0.000 0.153
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.76 1.16 26.09
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 158.901
User time (sec): 158.049
System time (sec): 0.852
Elapsed time (sec): 158.995
Maximum memory used (kb): 884024.
Average memory used (kb): N/A
Minor page faults: 170056
Major page faults: 0
Voluntary context switches: 3958