./iterations/neb0_image08_iter106_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 01:25:20
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.221 0.490- 6 1.64 5 1.64
2 0.563 0.460 0.402- 8 1.64 6 1.64
3 0.327 0.351 0.678- 5 1.64 7 1.65
4 0.371 0.582 0.545- 8 1.64 7 1.65
5 0.332 0.221 0.577- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.603 0.307 0.445- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.299 0.513 0.676- 14 1.49 13 1.49 3 1.65 4 1.65
8 0.506 0.604 0.454- 16 1.48 17 1.48 2 1.64 4 1.64
9 0.329 0.099 0.662- 5 1.48
10 0.218 0.228 0.483- 5 1.49
11 0.663 0.242 0.326- 6 1.48
12 0.698 0.314 0.559- 6 1.49
13 0.153 0.539 0.666- 7 1.49
14 0.357 0.570 0.801- 7 1.49
15 0.333 0.853 0.421- 18 0.75
16 0.474 0.682 0.332- 8 1.48
17 0.609 0.673 0.536- 8 1.48
18 0.303 0.816 0.479- 15 0.75
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)
0.471162150 0.220539310 0.489936130
0.563326450 0.459753900 0.401902770
0.327325590 0.350757370 0.677811920
0.371202340 0.581845660 0.544944860
0.332309810 0.220602810 0.577418270
0.603404040 0.306665380 0.445083490
0.299253700 0.513001470 0.676137820
0.505987330 0.604148150 0.453550260
0.328954650 0.098936770 0.661802060
0.217531610 0.227581290 0.483284740
0.663156070 0.242359930 0.325650760
0.698366840 0.313736760 0.559472410
0.153067590 0.538808880 0.666061260
0.356550690 0.569581610 0.801081210
0.332678810 0.853290640 0.420676360
0.474175920 0.682145150 0.331669270
0.608829230 0.672663130 0.535770500
0.302803350 0.816099770 0.478803840
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)
0.47116215 0.22053931 0.48993613
0.56332645 0.45975390 0.40190277
0.32732559 0.35075737 0.67781192
0.37120234 0.58184566 0.54494486
0.33230981 0.22060281 0.57741827
0.60340404 0.30666538 0.44508349
0.29925370 0.51300147 0.67613782
0.50598733 0.60414815 0.45355026
0.32895465 0.09893677 0.66180206
0.21753161 0.22758129 0.48328474
0.66315607 0.24235993 0.32565076
0.69836684 0.31373676 0.55947241
0.15306759 0.53880888 0.66606126
0.35655069 0.56958161 0.80108121
0.33267881 0.85329064 0.42067636
0.47417592 0.68214515 0.33166927
0.60882923 0.67266313 0.53577050
0.30280335 0.81609977 0.47880384
position of ions in cartesian coordinates (Angst):
4.71162150 2.20539310 4.89936130
5.63326450 4.59753900 4.01902770
3.27325590 3.50757370 6.77811920
3.71202340 5.81845660 5.44944860
3.32309810 2.20602810 5.77418270
6.03404040 3.06665380 4.45083490
2.99253700 5.13001470 6.76137820
5.05987330 6.04148150 4.53550260
3.28954650 0.98936770 6.61802060
2.17531610 2.27581290 4.83284740
6.63156070 2.42359930 3.25650760
6.98366840 3.13736760 5.59472410
1.53067590 5.38808880 6.66061260
3.56550690 5.69581610 8.01081210
3.32678810 8.53290640 4.20676360
4.74175920 6.82145150 3.31669270
6.08829230 6.72663130 5.35770500
3.02803350 8.16099770 4.78803840
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1338
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) : 0.3760375E+03 (-0.1428398E+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 = 1094.91896786
-Hartree energ DENC = -2885.18509646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20897570
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00619152
eigenvalues EBANDS = -266.63637513
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.03748148 eV
energy without entropy = 376.03128996 energy(sigma->0) = 376.03541764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3725602E+03 (-0.3595495E+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 = 1094.91896786
-Hartree energ DENC = -2885.18509646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20897570
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00474188
eigenvalues EBANDS = -639.19511522
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.47729176 eV
energy without entropy = 3.47254987 energy(sigma->0) = 3.47571113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1002998E+03 (-0.9996076E+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 = 1094.91896786
-Hartree energ DENC = -2885.18509646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20897570
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01516047
eigenvalues EBANDS = -739.50533159
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.82250602 eV
energy without entropy = -96.83766650 energy(sigma->0) = -96.82755951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4366138E+01 (-0.4355894E+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 = 1094.91896786
-Hartree energ DENC = -2885.18509646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20897570
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01956797
eigenvalues EBANDS = -743.87587723
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.18864417 eV
energy without entropy = -101.20821214 energy(sigma->0) = -101.19516682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8636387E-01 (-0.8632845E-01)
number of electron 50.0000159 magnetization
augmentation part 2.6996526 magnetization
Broyden mixing:
rms(total) = 0.22765E+01 rms(broyden)= 0.22756E+01
rms(prec ) = 0.27785E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.91896786
-Hartree energ DENC = -2885.18509646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20897570
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01919707
eigenvalues EBANDS = -743.96187019
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.27500804 eV
energy without entropy = -101.29420510 energy(sigma->0) = -101.28140706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 711
total energy-change (2. order) : 0.8656613E+01 (-0.3079523E+01)
number of electron 50.0000133 magnetization
augmentation part 2.1327785 magnetization
Broyden mixing:
rms(total) = 0.11928E+01 rms(broyden)= 0.11924E+01
rms(prec ) = 0.13254E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1949
1.1949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.91896786
-Hartree energ DENC = -2987.19519317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.02809802
PAW double counting = 3167.00763259 -3105.40304911
entropy T*S EENTRO = 0.01883800
eigenvalues EBANDS = -638.62884005
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.61839467 eV
energy without entropy = -92.63723266 energy(sigma->0) = -92.62467400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8745863E+00 (-0.1709094E+00)
number of electron 50.0000131 magnetization
augmentation part 2.0455638 magnetization
Broyden mixing:
rms(total) = 0.48064E+00 rms(broyden)= 0.48058E+00
rms(prec ) = 0.58495E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2792
1.1152 1.4432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.91896786
-Hartree energ DENC = -3014.01234210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.22074221
PAW double counting = 4904.18784059 -4842.71555069
entropy T*S EENTRO = 0.01613999
eigenvalues EBANDS = -612.99475746
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.74380842 eV
energy without entropy = -91.75994840 energy(sigma->0) = -91.74918841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3795691E+00 (-0.5558240E-01)
number of electron 50.0000132 magnetization
augmentation part 2.0650751 magnetization
Broyden mixing:
rms(total) = 0.16262E+00 rms(broyden)= 0.16261E+00
rms(prec ) = 0.22216E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4719
2.1926 1.1116 1.1116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.91896786
-Hartree energ DENC = -3029.74870925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.52030540
PAW double counting = 5679.33489057 -5617.87468019
entropy T*S EENTRO = 0.01447106
eigenvalues EBANDS = -598.16463597
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36423931 eV
energy without entropy = -91.37871038 energy(sigma->0) = -91.36906300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8269899E-01 (-0.1314593E-01)
number of electron 50.0000132 magnetization
augmentation part 2.0673306 magnetization
Broyden mixing:
rms(total) = 0.42492E-01 rms(broyden)= 0.42470E-01
rms(prec ) = 0.86199E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5902
2.4529 1.0982 1.0982 1.7117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.91896786
-Hartree energ DENC = -3045.57751459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51909275
PAW double counting = 5985.00743719 -5923.60125299
entropy T*S EENTRO = 0.01430867
eigenvalues EBANDS = -583.19773041
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28154032 eV
energy without entropy = -91.29584900 energy(sigma->0) = -91.28630988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.9050252E-02 (-0.4645621E-02)
number of electron 50.0000131 magnetization
augmentation part 2.0565923 magnetization
Broyden mixing:
rms(total) = 0.30605E-01 rms(broyden)= 0.30593E-01
rms(prec ) = 0.53560E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6524
2.4954 2.4954 0.9497 1.1607 1.1607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.91896786
-Hartree energ DENC = -3055.74747046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91771507
PAW double counting = 5999.64320161 -5938.25268838
entropy T*S EENTRO = 0.01459423
eigenvalues EBANDS = -573.40196119
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27249007 eV
energy without entropy = -91.28708430 energy(sigma->0) = -91.27735481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4577400E-02 (-0.1354406E-02)
number of electron 50.0000132 magnetization
augmentation part 2.0639903 magnetization
Broyden mixing:
rms(total) = 0.15010E-01 rms(broyden)= 0.15002E-01
rms(prec ) = 0.30159E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6597
2.7887 1.9489 1.9489 0.9507 1.1604 1.1604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.91896786
-Hartree energ DENC = -3056.95664197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81736735
PAW double counting = 5912.81466643 -5851.37566598
entropy T*S EENTRO = 0.01452952
eigenvalues EBANDS = -572.14544189
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27706747 eV
energy without entropy = -91.29159699 energy(sigma->0) = -91.28191064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.2898512E-02 (-0.2916305E-03)
number of electron 50.0000132 magnetization
augmentation part 2.0645025 magnetization
Broyden mixing:
rms(total) = 0.11523E-01 rms(broyden)= 0.11522E-01
rms(prec ) = 0.19829E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7890
3.6669 2.5824 1.9710 1.0064 1.0064 1.1450 1.1450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.91896786
-Hartree energ DENC = -3059.88274924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91691754
PAW double counting = 5933.68974848 -5872.24839477
entropy T*S EENTRO = 0.01446614
eigenvalues EBANDS = -569.32407318
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27996598 eV
energy without entropy = -91.29443212 energy(sigma->0) = -91.28478803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.3628231E-02 (-0.1502683E-03)
number of electron 50.0000132 magnetization
augmentation part 2.0621137 magnetization
Broyden mixing:
rms(total) = 0.47985E-02 rms(broyden)= 0.47954E-02
rms(prec ) = 0.92713E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8135
4.1161 2.4774 2.1741 0.9422 1.2989 1.1356 1.1819 1.1819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.91896786
-Hartree energ DENC = -3061.52564387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93331373
PAW double counting = 5933.33822042 -5871.89777584
entropy T*S EENTRO = 0.01449916
eigenvalues EBANDS = -567.70032686
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28359421 eV
energy without entropy = -91.29809337 energy(sigma->0) = -91.28842727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3325344E-02 (-0.7321750E-04)
number of electron 50.0000131 magnetization
augmentation part 2.0614792 magnetization
Broyden mixing:
rms(total) = 0.34898E-02 rms(broyden)= 0.34871E-02
rms(prec ) = 0.58641E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9098
5.4213 2.6341 2.4109 1.5217 0.9028 1.0760 1.0760 1.0728 1.0728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.91896786
-Hartree energ DENC = -3062.17364795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94285881
PAW double counting = 5940.55671868 -5879.11785833
entropy T*S EENTRO = 0.01455663
eigenvalues EBANDS = -567.06366645
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28691956 eV
energy without entropy = -91.30147618 energy(sigma->0) = -91.29177177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1608480E-02 (-0.1943115E-04)
number of electron 50.0000131 magnetization
augmentation part 2.0608194 magnetization
Broyden mixing:
rms(total) = 0.40390E-02 rms(broyden)= 0.40384E-02
rms(prec ) = 0.54671E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9329
5.9560 2.7449 2.3431 1.8484 1.1648 1.1648 0.9476 0.9476 1.1058 1.1058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.91896786
-Hartree energ DENC = -3062.45736560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95022937
PAW double counting = 5944.20073344 -5882.76414614
entropy T*S EENTRO = 0.01454071
eigenvalues EBANDS = -566.78663886
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28852804 eV
energy without entropy = -91.30306875 energy(sigma->0) = -91.29337494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.1254069E-02 (-0.3476433E-04)
number of electron 50.0000132 magnetization
augmentation part 2.0619730 magnetization
Broyden mixing:
rms(total) = 0.17068E-02 rms(broyden)= 0.17037E-02
rms(prec ) = 0.25681E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0033
6.8714 3.1834 2.5522 1.9520 1.1631 1.1631 1.1970 0.9693 0.9449 1.0199
1.0199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.91896786
-Hartree energ DENC = -3062.27229371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93458290
PAW double counting = 5935.94185550 -5874.50206805
entropy T*S EENTRO = 0.01450560
eigenvalues EBANDS = -566.96048340
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28978211 eV
energy without entropy = -91.30428770 energy(sigma->0) = -91.29461731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.4558020E-03 (-0.7163628E-05)
number of electron 50.0000132 magnetization
augmentation part 2.0622832 magnetization
Broyden mixing:
rms(total) = 0.15421E-02 rms(broyden)= 0.15416E-02
rms(prec ) = 0.19874E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9434
6.9507 3.2332 2.5359 2.1227 1.4319 0.9934 0.9934 1.1312 1.1312 0.9047
0.9459 0.9459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.91896786
-Hartree energ DENC = -3062.25064273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93268409
PAW double counting = 5936.23785003 -5874.79814630
entropy T*S EENTRO = 0.01452334
eigenvalues EBANDS = -566.98062539
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29023791 eV
energy without entropy = -91.30476125 energy(sigma->0) = -91.29507902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.2152218E-03 (-0.3383863E-05)
number of electron 50.0000132 magnetization
augmentation part 2.0621928 magnetization
Broyden mixing:
rms(total) = 0.11680E-02 rms(broyden)= 0.11677E-02
rms(prec ) = 0.14529E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0256
7.3232 4.0558 2.5930 2.4050 1.7474 1.1618 1.1618 1.0904 1.0904 0.9219
0.9219 0.9302 0.9302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.91896786
-Hartree energ DENC = -3062.21983795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93100526
PAW double counting = 5935.80873638 -5874.36900073
entropy T*S EENTRO = 0.01452874
eigenvalues EBANDS = -567.01000389
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29045313 eV
energy without entropy = -91.30498187 energy(sigma->0) = -91.29529604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.1361492E-03 (-0.1803542E-05)
number of electron 50.0000132 magnetization
augmentation part 2.0619692 magnetization
Broyden mixing:
rms(total) = 0.50384E-03 rms(broyden)= 0.50361E-03
rms(prec ) = 0.65783E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0172
7.5366 4.3080 2.6896 2.3951 1.8940 0.9965 0.9965 1.1637 1.1637 1.1082
1.1082 0.9766 0.9766 0.9279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.91896786
-Hartree energ DENC = -3062.23041443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93211986
PAW double counting = 5937.07039798 -5875.63109671
entropy T*S EENTRO = 0.01452960
eigenvalues EBANDS = -567.00024463
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29058928 eV
energy without entropy = -91.30511888 energy(sigma->0) = -91.29543248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3695345E-04 (-0.8065048E-06)
number of electron 50.0000132 magnetization
augmentation part 2.0618124 magnetization
Broyden mixing:
rms(total) = 0.18941E-03 rms(broyden)= 0.18889E-03
rms(prec ) = 0.27158E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0100
7.7083 4.4803 2.6287 2.6287 1.9286 0.9890 0.9890 1.3915 1.2034 1.2034
1.1562 1.1562 0.9119 0.9119 0.8629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.91896786
-Hartree energ DENC = -3062.24183586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93312593
PAW double counting = 5937.36396349 -5875.92485965
entropy T*S EENTRO = 0.01452431
eigenvalues EBANDS = -566.98966352
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29062623 eV
energy without entropy = -91.30515054 energy(sigma->0) = -91.29546767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 407
total energy-change (2. order) :-0.2121482E-04 (-0.5118141E-06)
number of electron 50.0000132 magnetization
augmentation part 2.0618225 magnetization
Broyden mixing:
rms(total) = 0.29301E-03 rms(broyden)= 0.29286E-03
rms(prec ) = 0.37034E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0161
7.9055 4.8508 2.8109 2.8109 2.0531 1.8469 0.9911 0.9911 1.1481 1.1481
1.0697 1.0697 0.8964 0.8964 0.8979 0.8704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.91896786
-Hartree energ DENC = -3062.23618658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93285451
PAW double counting = 5937.15845295 -5875.71924853
entropy T*S EENTRO = 0.01452285
eigenvalues EBANDS = -566.99516170
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29064745 eV
energy without entropy = -91.30517030 energy(sigma->0) = -91.29548840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.6088360E-05 (-0.1089960E-06)
number of electron 50.0000132 magnetization
augmentation part 2.0618225 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.91896786
-Hartree energ DENC = -3062.23526612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93278457
PAW double counting = 5937.15401695 -5875.71479379
entropy T*S EENTRO = 0.01452386
eigenvalues EBANDS = -566.99603806
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29065354 eV
energy without entropy = -91.30517740 energy(sigma->0) = -91.29549482
--------------------------------------------------------------------------------------------------------
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 -79.7062 2 -79.6796 3 -79.7289 4 -79.7522 5 -93.1309
6 -93.1032 7 -93.1966 8 -93.1079 9 -39.7215 10 -39.6752
11 -39.6824 12 -39.6320 13 -39.7284 14 -39.7337 15 -40.3686
16 -39.6695 17 -39.6613 18 -40.3921
E-fermi : -5.7346 XC(G=0): -2.5866 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3435 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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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.765 20.572 0.052 0.026 -0.004 -0.066 -0.033 0.005
-0.041 0.052 -10.251 0.012 -0.039 12.664 -0.017 0.052
-0.021 0.026 0.012 -10.254 0.062 -0.017 12.667 -0.083
0.003 -0.004 -0.039 0.062 -10.349 0.052 -0.083 12.795
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0.026 -0.033 -0.017 12.667 -0.083 0.022 -15.568 0.112
-0.004 0.005 0.052 -0.083 12.795 -0.070 0.112 -15.739
total augmentation occupancy for first ion, spin component: 1
3.017 0.576 0.144 0.071 -0.011 0.058 0.029 -0.005
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0.144 0.133 2.268 -0.028 0.077 0.280 -0.018 0.053
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-0.005 -0.002 0.053 -0.085 0.415 0.015 -0.024 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 96.23574 1229.71771 -231.03660 -53.13869 -51.07131 -732.54091
Hartree 803.25325 1683.43472 575.54164 -45.04215 -35.25886 -474.41604
E(xc) -204.71682 -204.14966 -204.86154 -0.01842 -0.10732 -0.66700
Local -1479.19689 -3473.48985 -930.59950 99.34606 82.84739 1181.70523
n-local 15.01955 14.74588 15.24961 -0.02949 0.36172 0.73960
augment 7.63718 6.96377 7.85758 -0.02507 0.05244 0.78558
Kinetic 751.80198 733.68791 757.32161 -1.70877 3.46431 24.55181
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4329463 -1.5564740 -2.9941327 -0.6165179 0.2883808 0.1582654
in kB -3.8980114 -2.4937473 -4.7971315 -0.9877710 0.4620372 0.2535692
external PRESSURE = -3.7296301 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
-----------------------------------------------------------------------------------------------
-.353E+02 0.190E+03 0.649E+02 0.366E+02 -.207E+03 -.733E+02 -.124E+01 0.167E+02 0.837E+01 0.119E-03 0.695E-04 0.186E-03
-.125E+03 -.443E+02 0.168E+03 0.128E+03 0.458E+02 -.187E+03 -.338E+01 -.158E+01 0.191E+02 0.224E-03 0.268E-03 -.708E-03
0.724E+02 0.641E+02 -.195E+03 -.679E+02 -.703E+02 0.215E+03 -.457E+01 0.635E+01 -.198E+02 -.292E-04 -.871E-04 0.940E-03
0.931E+02 -.151E+03 0.103E+02 -.106E+03 0.160E+03 -.179E+02 0.123E+02 -.878E+01 0.767E+01 -.114E-03 0.373E-03 -.219E-04
0.118E+03 0.142E+03 -.117E+02 -.121E+03 -.144E+03 0.114E+02 0.270E+01 0.191E+01 0.180E+00 -.933E-03 0.526E-03 0.115E-02
-.169E+03 0.791E+02 0.383E+02 0.172E+03 -.797E+02 -.382E+02 -.332E+01 0.674E+00 -.178E+00 0.689E-03 0.121E-02 -.495E-03
0.107E+03 -.882E+02 -.135E+03 -.109E+03 0.897E+02 0.137E+03 0.181E+01 -.147E+01 -.250E+01 0.298E-03 -.501E-03 -.119E-03
-.751E+02 -.156E+03 0.570E+02 0.773E+02 0.159E+03 -.579E+02 -.224E+01 -.266E+01 0.810E+00 -.887E-04 -.552E-03 -.497E-04
0.109E+02 0.421E+02 -.284E+02 -.110E+02 -.448E+02 0.302E+02 0.714E-01 0.266E+01 -.185E+01 -.696E-04 -.693E-04 0.103E-03
0.460E+02 0.142E+02 0.277E+02 -.485E+02 -.141E+02 -.297E+02 0.245E+01 -.147E+00 0.202E+01 -.116E-03 0.497E-05 0.183E-04
-.311E+02 0.249E+02 0.392E+02 0.324E+02 -.264E+02 -.418E+02 -.130E+01 0.138E+01 0.262E+01 0.779E-04 0.114E-04 -.107E-03
-.455E+02 0.754E+01 -.295E+02 0.476E+02 -.744E+01 0.320E+02 -.202E+01 -.156E+00 -.242E+01 0.954E-04 0.563E-04 0.548E-04
0.511E+02 -.153E+02 -.103E+02 -.542E+02 0.158E+02 0.100E+02 0.313E+01 -.551E+00 0.212E+00 -.310E-04 -.114E-04 0.451E-04
-.619E+01 -.237E+02 -.488E+02 0.744E+01 0.249E+02 0.515E+02 -.123E+01 -.121E+01 -.269E+01 0.216E-04 0.836E-05 0.564E-04
0.226E+01 -.208E+02 0.258E+02 -.343E+00 0.234E+02 -.297E+02 -.199E+01 -.248E+01 0.391E+01 0.205E-04 -.106E-04 0.438E-04
0.127E+01 -.320E+02 0.432E+02 -.203E+01 0.337E+02 -.458E+02 0.674E+00 -.170E+01 0.268E+01 0.209E-04 0.201E-04 -.483E-04
-.395E+02 -.332E+02 -.190E+02 0.418E+02 0.347E+02 0.208E+02 -.221E+01 -.148E+01 -.175E+01 -.132E-04 0.678E-05 0.775E-05
0.224E+02 -.846E+01 -.888E+01 -.244E+02 0.606E+01 0.127E+02 0.203E+01 0.252E+01 -.389E+01 0.451E-04 0.491E-05 0.256E-04
-----------------------------------------------------------------------------------------------
-.167E+01 -.997E+01 -.125E+02 -.711E-14 0.213E-13 -.799E-13 0.167E+01 0.995E+01 0.125E+02 0.216E-03 0.133E-02 0.108E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71162 2.20539 4.89936 0.011136 -0.066648 -0.031270
5.63326 4.59754 4.01903 0.037038 -0.090030 -0.063410
3.27326 3.50757 6.77812 -0.019454 0.125696 0.103484
3.71202 5.81846 5.44945 -0.121025 -0.010780 0.075036
3.32310 2.20603 5.77418 0.010177 -0.013141 -0.021752
6.03404 3.06665 4.45083 0.086897 -0.000693 -0.020976
2.99254 5.13001 6.76138 0.058121 0.011434 -0.093419
5.05987 6.04148 4.53550 0.022337 0.034188 -0.041790
3.28955 0.98937 6.61802 0.006680 -0.056249 0.017098
2.17532 2.27581 4.83285 -0.053298 -0.040727 -0.051441
6.63156 2.42360 3.25651 -0.001331 -0.073684 0.005685
6.98367 3.13737 5.59472 0.042054 -0.052397 0.037805
1.53068 5.38809 6.66061 0.017100 0.004933 -0.027548
3.56551 5.69582 8.01081 0.019053 -0.007126 0.001702
3.32679 8.53291 4.20676 -0.073767 0.092967 0.040334
4.74176 6.82145 3.31669 -0.082717 -0.020686 0.019902
6.08829 6.72663 5.35770 0.078476 0.042574 0.084993
3.02803 8.16100 4.78804 -0.037476 0.120367 -0.034431
-----------------------------------------------------------------------------------
total drift: -0.000109 -0.010885 0.005348
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2906535359 eV
energy without entropy= -91.3051773963 energy(sigma->0) = -91.29549482
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.977 0.005 4.217
2 1.237 2.978 0.005 4.219
3 1.238 2.970 0.005 4.213
4 1.234 2.976 0.005 4.215
5 0.674 0.960 0.307 1.941
6 0.672 0.961 0.309 1.942
7 0.673 0.954 0.303 1.930
8 0.674 0.961 0.309 1.944
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.159
16 0.153 0.001 0.000 0.154
17 0.153 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.75 1.25 26.17
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.381
User time (sec): 157.569
System time (sec): 0.812
Elapsed time (sec): 158.544
Maximum memory used (kb): 884952.
Average memory used (kb): N/A
Minor page faults: 116991
Major page faults: 0
Voluntary context switches: 3098