iterations/neb0_image03_iter228_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 07:08:14
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 0.456 0.268 0.490- 6 1.63 5 1.64
2 0.534 0.495 0.368- 6 1.64 8 1.65
3 0.304 0.351 0.700- 5 1.64 7 1.65
4 0.315 0.618 0.632- 18 0.99 7 1.67
5 0.324 0.238 0.582- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.583 0.352 0.430- 11 1.48 12 1.49 1 1.63 2 1.64
7 0.256 0.504 0.739- 14 1.48 13 1.49 3 1.65 4 1.67
8 0.565 0.657 0.361- 15 1.49 17 1.49 16 1.49 2 1.65
9 0.341 0.106 0.649- 5 1.49
10 0.206 0.240 0.490- 5 1.49
11 0.642 0.270 0.321- 6 1.48
12 0.683 0.376 0.537- 6 1.49
13 0.107 0.510 0.738- 7 1.49
14 0.317 0.536 0.870- 7 1.48
15 0.437 0.724 0.326- 8 1.49
16 0.666 0.684 0.255- 8 1.49
17 0.616 0.709 0.491- 8 1.49
18 0.259 0.635 0.552- 4 0.99
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)
0.456420120 0.267587760 0.490184690
0.533677690 0.495035250 0.368296250
0.304334700 0.351023730 0.700096110
0.314960000 0.618122320 0.631977670
0.323768560 0.238431470 0.582189200
0.582697850 0.351518600 0.429668700
0.256159410 0.503825100 0.738730490
0.564852160 0.656744330 0.361324150
0.340904770 0.106408840 0.649212740
0.206342470 0.239875830 0.489891220
0.641655110 0.270169430 0.320912340
0.682700310 0.376422380 0.536934500
0.107397080 0.509521840 0.738008460
0.316531680 0.536199380 0.869734230
0.437298750 0.724193400 0.326051180
0.665811740 0.683981550 0.255109960
0.615852400 0.708620920 0.490833730
0.258721400 0.634835920 0.551902040
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)
0.45642012 0.26758776 0.49018469
0.53367769 0.49503525 0.36829625
0.30433470 0.35102373 0.70009611
0.31496000 0.61812232 0.63197767
0.32376856 0.23843147 0.58218920
0.58269785 0.35151860 0.42966870
0.25615941 0.50382510 0.73873049
0.56485216 0.65674433 0.36132415
0.34090477 0.10640884 0.64921274
0.20634247 0.23987583 0.48989122
0.64165511 0.27016943 0.32091234
0.68270031 0.37642238 0.53693450
0.10739708 0.50952184 0.73800846
0.31653168 0.53619938 0.86973423
0.43729875 0.72419340 0.32605118
0.66581174 0.68398155 0.25510996
0.61585240 0.70862092 0.49083373
0.25872140 0.63483592 0.55190204
position of ions in cartesian coordinates (Angst):
4.56420120 2.67587760 4.90184690
5.33677690 4.95035250 3.68296250
3.04334700 3.51023730 7.00096110
3.14960000 6.18122320 6.31977670
3.23768560 2.38431470 5.82189200
5.82697850 3.51518600 4.29668700
2.56159410 5.03825100 7.38730490
5.64852160 6.56744330 3.61324150
3.40904770 1.06408840 6.49212740
2.06342470 2.39875830 4.89891220
6.41655110 2.70169430 3.20912340
6.82700310 3.76422380 5.36934500
1.07397080 5.09521840 7.38008460
3.16531680 5.36199380 8.69734230
4.37298750 7.24193400 3.26051180
6.65811740 6.83981550 2.55109960
6.15852400 7.08620920 4.90833730
2.58721400 6.34835920 5.51902040
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1345
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3627053E+03 (-0.1431992E+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 = 844.77191332
-Hartree energ DENC = -2640.55257769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.74479043
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00976164
eigenvalues EBANDS = -273.99336370
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.70534199 eV
energy without entropy = 362.69558034 energy(sigma->0) = 362.70208811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3623427E+03 (-0.3516124E+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 = 844.77191332
-Hartree energ DENC = -2640.55257769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.74479043
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00331393
eigenvalues EBANDS = -636.32957493
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.36268304 eV
energy without entropy = 0.35936911 energy(sigma->0) = 0.36157840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9637816E+02 (-0.9605893E+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 = 844.77191332
-Hartree energ DENC = -2640.55257769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.74479043
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02177200
eigenvalues EBANDS = -732.72618834
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.01547230 eV
energy without entropy = -96.03724430 energy(sigma->0) = -96.02272963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4221471E+01 (-0.4210726E+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 = 844.77191332
-Hartree energ DENC = -2640.55257769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.74479043
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02556902
eigenvalues EBANDS = -736.95145672
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23694366 eV
energy without entropy = -100.26251268 energy(sigma->0) = -100.24546666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8407561E-01 (-0.8404348E-01)
number of electron 49.9999980 magnetization
augmentation part 2.6637506 magnetization
Broyden mixing:
rms(total) = 0.22190E+01 rms(broyden)= 0.22180E+01
rms(prec ) = 0.27308E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.77191332
-Hartree energ DENC = -2640.55257769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.74479043
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02525865
eigenvalues EBANDS = -737.03522196
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32101927 eV
energy without entropy = -100.34627792 energy(sigma->0) = -100.32943882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8605420E+01 (-0.3097500E+01)
number of electron 49.9999983 magnetization
augmentation part 2.1008927 magnetization
Broyden mixing:
rms(total) = 0.11696E+01 rms(broyden)= 0.11692E+01
rms(prec ) = 0.13047E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1662
1.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.77191332
-Hartree energ DENC = -2743.66301811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.49727905
PAW double counting = 3102.46959953 -3040.87399819
entropy T*S EENTRO = 0.02790000
eigenvalues EBANDS = -630.58042586
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71559907 eV
energy without entropy = -91.74349907 energy(sigma->0) = -91.72489907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8440046E+00 (-0.1795677E+00)
number of electron 49.9999985 magnetization
augmentation part 2.0150267 magnetization
Broyden mixing:
rms(total) = 0.48529E+00 rms(broyden)= 0.48522E+00
rms(prec ) = 0.59383E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2626
1.1335 1.3918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.77191332
-Hartree energ DENC = -2769.93883351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.58631738
PAW double counting = 4720.68664322 -4659.19510259
entropy T*S EENTRO = 0.02434355
eigenvalues EBANDS = -605.44202701
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87159445 eV
energy without entropy = -90.89593800 energy(sigma->0) = -90.87970897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3969417E+00 (-0.5754727E-01)
number of electron 49.9999984 magnetization
augmentation part 2.0381908 magnetization
Broyden mixing:
rms(total) = 0.16813E+00 rms(broyden)= 0.16811E+00
rms(prec ) = 0.23151E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4654
2.1916 1.1023 1.1023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.77191332
-Hartree energ DENC = -2785.20978495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.84165758
PAW double counting = 5439.65043944 -5378.16012490
entropy T*S EENTRO = 0.02308322
eigenvalues EBANDS = -591.02698764
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47465273 eV
energy without entropy = -90.49773595 energy(sigma->0) = -90.48234714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9195909E-01 (-0.1351339E-01)
number of electron 49.9999984 magnetization
augmentation part 2.0415424 magnetization
Broyden mixing:
rms(total) = 0.44119E-01 rms(broyden)= 0.44097E-01
rms(prec ) = 0.89638E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5226
2.3827 1.1086 1.1086 1.4904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.77191332
-Hartree energ DENC = -2801.38357338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.87464958
PAW double counting = 5740.04968822 -5678.61460251
entropy T*S EENTRO = 0.02217862
eigenvalues EBANDS = -575.73809869
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38269365 eV
energy without entropy = -90.40487227 energy(sigma->0) = -90.39008652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7191322E-02 (-0.5254884E-02)
number of electron 49.9999984 magnetization
augmentation part 2.0302154 magnetization
Broyden mixing:
rms(total) = 0.34567E-01 rms(broyden)= 0.34550E-01
rms(prec ) = 0.58600E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5149
2.2189 2.2189 0.9077 1.1143 1.1143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.77191332
-Hartree energ DENC = -2810.40851715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25864560
PAW double counting = 5780.03937833 -5718.61885228
entropy T*S EENTRO = 0.02081622
eigenvalues EBANDS = -567.07403755
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37550232 eV
energy without entropy = -90.39631854 energy(sigma->0) = -90.38244106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3877221E-02 (-0.8054188E-03)
number of electron 49.9999984 magnetization
augmentation part 2.0333221 magnetization
Broyden mixing:
rms(total) = 0.13485E-01 rms(broyden)= 0.13483E-01
rms(prec ) = 0.34455E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5394
2.6498 2.0309 1.0486 1.1081 1.1994 1.1994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.77191332
-Hartree energ DENC = -2811.12945464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19223571
PAW double counting = 5724.11866503 -5662.66333017
entropy T*S EENTRO = 0.02093576
eigenvalues EBANDS = -566.32549575
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37937954 eV
energy without entropy = -90.40031530 energy(sigma->0) = -90.38635813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.3981532E-02 (-0.8044608E-03)
number of electron 49.9999984 magnetization
augmentation part 2.0373519 magnetization
Broyden mixing:
rms(total) = 0.14524E-01 rms(broyden)= 0.14513E-01
rms(prec ) = 0.25380E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5405
2.6921 2.6921 1.1633 1.1633 0.9750 1.0489 1.0489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.77191332
-Hartree energ DENC = -2813.87495104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27177388
PAW double counting = 5722.46507016 -5660.99569958
entropy T*S EENTRO = 0.02075973
eigenvalues EBANDS = -563.67737874
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38336108 eV
energy without entropy = -90.40412080 energy(sigma->0) = -90.39028099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.3053537E-02 (-0.2136981E-03)
number of electron 49.9999984 magnetization
augmentation part 2.0355784 magnetization
Broyden mixing:
rms(total) = 0.86814E-02 rms(broyden)= 0.86790E-02
rms(prec ) = 0.15857E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6390
3.4131 2.5423 1.9483 0.9142 1.0813 1.0813 1.0658 1.0658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.77191332
-Hartree energ DENC = -2814.88034092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26293733
PAW double counting = 5704.81174986 -5643.33951419
entropy T*S EENTRO = 0.02027490
eigenvalues EBANDS = -562.66858611
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38641461 eV
energy without entropy = -90.40668951 energy(sigma->0) = -90.39317291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3344735E-02 (-0.1540750E-03)
number of electron 49.9999984 magnetization
augmentation part 2.0340423 magnetization
Broyden mixing:
rms(total) = 0.70021E-02 rms(broyden)= 0.69993E-02
rms(prec ) = 0.10489E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6872
4.2181 2.4353 2.4353 1.1435 1.1435 1.0565 0.8636 0.9445 0.9445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.77191332
-Hartree energ DENC = -2816.34165749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30494344
PAW double counting = 5717.90560801 -5656.43408213
entropy T*S EENTRO = 0.01991453
eigenvalues EBANDS = -561.25155021
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38975935 eV
energy without entropy = -90.40967388 energy(sigma->0) = -90.39639752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2219188E-02 (-0.3768415E-04)
number of electron 49.9999984 magnetization
augmentation part 2.0333887 magnetization
Broyden mixing:
rms(total) = 0.53236E-02 rms(broyden)= 0.53230E-02
rms(prec ) = 0.76962E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7516
5.0851 2.5503 2.4741 1.0406 1.0406 1.2667 1.0882 1.0882 0.9412 0.9412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.77191332
-Hartree energ DENC = -2816.83864603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31698385
PAW double counting = 5721.07236560 -5659.60312178
entropy T*S EENTRO = 0.01987958
eigenvalues EBANDS = -560.76650426
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39197854 eV
energy without entropy = -90.41185812 energy(sigma->0) = -90.39860506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1389888E-02 (-0.6717682E-04)
number of electron 49.9999984 magnetization
augmentation part 2.0351899 magnetization
Broyden mixing:
rms(total) = 0.24120E-02 rms(broyden)= 0.24063E-02
rms(prec ) = 0.38766E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8140
5.8848 2.7509 2.5129 1.7063 1.0290 1.0290 1.1216 1.1216 0.9617 0.9617
0.8739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.77191332
-Hartree energ DENC = -2816.74872592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30132176
PAW double counting = 5715.34688770 -5653.87409360
entropy T*S EENTRO = 0.02000960
eigenvalues EBANDS = -560.84583247
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39336842 eV
energy without entropy = -90.41337802 energy(sigma->0) = -90.40003829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9018621E-03 (-0.1037777E-04)
number of electron 49.9999984 magnetization
augmentation part 2.0352206 magnetization
Broyden mixing:
rms(total) = 0.26127E-02 rms(broyden)= 0.26125E-02
rms(prec ) = 0.33903E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8513
6.2384 2.9398 2.3291 2.3291 1.0549 1.0549 1.1566 1.1566 1.1390 0.9001
0.9588 0.9588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.77191332
-Hartree energ DENC = -2816.75867138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29768627
PAW double counting = 5716.10490562 -5654.63273716
entropy T*S EENTRO = 0.01996280
eigenvalues EBANDS = -560.83248095
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39427029 eV
energy without entropy = -90.41423309 energy(sigma->0) = -90.40092455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.5144011E-03 (-0.1083197E-04)
number of electron 49.9999984 magnetization
augmentation part 2.0351547 magnetization
Broyden mixing:
rms(total) = 0.10134E-02 rms(broyden)= 0.10124E-02
rms(prec ) = 0.13896E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9278
6.8227 3.7304 2.5728 2.1537 1.6944 1.0603 1.0603 1.1014 1.1014 0.9901
0.9901 0.8922 0.8922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.77191332
-Hartree energ DENC = -2816.71581911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29351503
PAW double counting = 5717.46527209 -5655.99265128
entropy T*S EENTRO = 0.01987632
eigenvalues EBANDS = -560.87204224
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39478469 eV
energy without entropy = -90.41466101 energy(sigma->0) = -90.40141013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1309628E-03 (-0.3782725E-05)
number of electron 49.9999984 magnetization
augmentation part 2.0347323 magnetization
Broyden mixing:
rms(total) = 0.82156E-03 rms(broyden)= 0.82086E-03
rms(prec ) = 0.10441E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9038
7.2307 3.8231 2.5259 2.3432 1.5880 1.0711 1.0711 1.1007 1.1007 1.0752
1.0752 0.9530 0.9155 0.7794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.77191332
-Hartree energ DENC = -2816.76016804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29669190
PAW double counting = 5719.36718844 -5657.89541364
entropy T*S EENTRO = 0.01987381
eigenvalues EBANDS = -560.83015264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39491565 eV
energy without entropy = -90.41478946 energy(sigma->0) = -90.40154025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.5155798E-04 (-0.4446305E-06)
number of electron 49.9999984 magnetization
augmentation part 2.0346955 magnetization
Broyden mixing:
rms(total) = 0.59231E-03 rms(broyden)= 0.59223E-03
rms(prec ) = 0.76074E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9880
7.5125 4.3750 2.6603 2.6603 2.0836 1.0861 1.0861 1.3583 1.0510 1.0510
1.1044 1.1044 0.9524 0.8673 0.8673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.77191332
-Hartree energ DENC = -2816.74974770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29622274
PAW double counting = 5718.79051057 -5657.31870284
entropy T*S EENTRO = 0.01989342
eigenvalues EBANDS = -560.84020791
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39496721 eV
energy without entropy = -90.41486063 energy(sigma->0) = -90.40159835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.6177726E-04 (-0.1328756E-05)
number of electron 49.9999984 magnetization
augmentation part 2.0347219 magnetization
Broyden mixing:
rms(total) = 0.30151E-03 rms(broyden)= 0.30126E-03
rms(prec ) = 0.38552E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9752
7.6417 4.6583 2.7904 2.7904 2.1349 1.5019 1.1062 1.1062 1.0909 1.0909
1.1078 1.1078 0.9211 0.8561 0.8561 0.8427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.77191332
-Hartree energ DENC = -2816.73436560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29576638
PAW double counting = 5717.76405149 -5656.29198966
entropy T*S EENTRO = 0.01991210
eigenvalues EBANDS = -560.85546820
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39502899 eV
energy without entropy = -90.41494108 energy(sigma->0) = -90.40166635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.6828766E-05 (-0.4231710E-06)
number of electron 49.9999984 magnetization
augmentation part 2.0347219 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.77191332
-Hartree energ DENC = -2816.72925575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29543455
PAW double counting = 5717.57476193 -5656.10250404
entropy T*S EENTRO = 0.01990221
eigenvalues EBANDS = -560.86043922
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39503581 eV
energy without entropy = -90.41493802 energy(sigma->0) = -90.40166988
--------------------------------------------------------------------------------------------------------
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 -79.6833 2 -79.6254 3 -79.6322 4 -79.6219 5 -93.1078
6 -93.0369 7 -93.0090 8 -92.6665 9 -39.6072 10 -39.5969
11 -39.5884 12 -39.5928 13 -39.6664 14 -39.6876 15 -39.6898
16 -39.6132 17 -39.6399 18 -43.7252
E-fermi : -5.7620 XC(G=0): -2.6716 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1414 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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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
13.682 -16.764 -0.028 -0.015 0.002 0.035 0.019 -0.002
-16.764 20.571 0.035 0.019 -0.002 -0.045 -0.024 0.003
-0.028 0.035 -10.246 0.027 -0.050 12.655 -0.036 0.066
-0.015 0.019 0.027 -10.258 0.068 -0.036 12.672 -0.091
0.002 -0.002 -0.050 0.068 -10.332 0.066 -0.091 12.770
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0.019 -0.024 -0.036 12.672 -0.091 0.048 -15.573 0.123
-0.002 0.003 0.066 -0.091 12.770 -0.089 0.123 -15.705
total augmentation occupancy for first ion, spin component: 1
3.028 0.583 0.096 0.050 -0.006 0.038 0.020 -0.003
0.583 0.140 0.089 0.049 -0.007 0.017 0.009 -0.001
0.096 0.089 2.280 -0.054 0.101 0.283 -0.036 0.068
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-0.006 -0.007 0.101 -0.138 2.455 0.068 -0.094 0.400
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0.020 0.009 -0.036 0.301 -0.094 -0.010 0.045 -0.026
-0.003 -0.001 0.068 -0.094 0.400 0.019 -0.026 0.074
------------------------ 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 -93.91020 871.45641 67.22360 60.01865 -131.69156 -594.13197
Hartree 671.56401 1334.69313 810.48136 26.86116 -67.30887 -445.38188
E(xc) -204.20118 -203.54306 -204.12198 0.09795 -0.20301 -0.20993
Local -1163.49051 -2767.92643 -1456.57782 -83.95175 189.81217 1036.12977
n-local 16.32451 16.57154 17.45186 -0.25377 -0.14252 0.79265
augment 7.66397 6.93286 7.01798 -0.06388 0.46586 -0.22747
Kinetic 755.30508 731.27483 747.34595 -2.80248 9.41015 2.79496
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2112569 -3.0076574 -3.6460064 -0.0941139 0.3422157 -0.2338825
in kB -5.1450030 -4.8188006 -5.8415487 -0.1507871 0.5482902 -0.3747212
external PRESSURE = -5.2684508 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
-----------------------------------------------------------------------------------------------
-.341E+02 0.151E+03 0.543E+02 0.349E+02 -.163E+03 -.605E+02 -.848E+00 0.113E+02 0.629E+01 0.135E-03 -.327E-03 0.910E-04
-.140E+02 -.422E+02 0.127E+03 -.185E+01 0.389E+02 -.138E+03 0.158E+02 0.327E+01 0.110E+02 0.660E-03 0.299E-03 0.253E-03
0.464E+02 0.822E+02 -.153E+03 -.405E+02 -.896E+02 0.169E+03 -.586E+01 0.745E+01 -.160E+02 -.154E-03 -.665E-03 0.773E-03
-.811E+01 -.175E+03 -.184E+02 0.407E+02 0.190E+03 0.298E+02 -.333E+02 -.155E+02 -.120E+02 0.551E-03 0.119E-02 0.316E-03
0.939E+02 0.145E+03 0.511E+01 -.965E+02 -.148E+03 -.562E+01 0.256E+01 0.258E+01 0.444E+00 -.643E-03 0.267E-03 0.119E-02
-.154E+03 0.657E+02 0.304E+02 0.158E+03 -.665E+02 -.305E+02 -.409E+01 0.754E+00 0.126E+00 0.105E-02 -.105E-02 0.368E-03
0.952E+02 -.493E+02 -.133E+03 -.972E+02 0.511E+02 0.135E+03 0.219E+01 -.163E+01 -.231E+01 0.385E-03 -.253E-03 -.406E-03
-.503E+02 -.141E+03 0.442E+02 0.510E+02 0.145E+03 -.443E+02 -.803E+00 -.338E+01 -.891E-02 0.236E-03 0.155E-02 0.127E-04
0.304E+01 0.455E+02 -.204E+02 -.268E+01 -.482E+02 0.218E+02 -.369E+00 0.282E+01 -.144E+01 -.886E-04 -.111E-03 0.896E-04
0.436E+02 0.158E+02 0.276E+02 -.460E+02 -.158E+02 -.294E+02 0.244E+01 -.166E-01 0.195E+01 -.130E-03 -.355E-04 0.228E-04
-.297E+02 0.291E+02 0.349E+02 0.310E+02 -.309E+02 -.374E+02 -.128E+01 0.177E+01 0.236E+01 0.106E-03 -.112E-03 0.138E-04
-.444E+02 0.141E+01 -.271E+02 0.466E+02 -.876E+00 0.295E+02 -.212E+01 -.516E+00 -.227E+01 0.109E-03 -.574E-04 0.341E-04
0.493E+02 -.674E+01 -.131E+02 -.525E+02 0.682E+01 0.131E+02 0.314E+01 -.127E+00 0.390E-02 -.927E-04 0.945E-05 0.382E-04
-.740E+01 -.141E+02 -.469E+02 0.874E+01 0.148E+02 0.499E+02 -.134E+01 -.716E+00 -.288E+01 -.432E-05 0.490E-04 0.483E-04
0.243E+02 -.301E+02 0.198E+02 -.270E+02 0.316E+02 -.205E+02 0.268E+01 -.142E+01 0.758E+00 -.183E-04 0.135E-03 0.176E-04
-.291E+02 -.186E+02 0.299E+02 0.312E+02 0.192E+02 -.321E+02 -.210E+01 -.575E+00 0.222E+01 0.236E-04 0.113E-03 -.356E-04
-.237E+02 -.277E+02 -.241E+02 0.248E+02 0.288E+02 0.270E+02 -.105E+01 -.111E+01 -.276E+01 -.338E-04 0.107E-03 0.388E-05
0.591E+02 -.350E+02 0.715E+02 -.627E+02 0.363E+02 -.770E+02 0.417E+01 -.148E+01 0.624E+01 0.313E-03 0.277E-04 0.474E-03
-----------------------------------------------------------------------------------------------
0.201E+02 -.351E+01 0.827E+01 0.639E-13 0.711E-14 0.568E-13 -.201E+02 0.350E+01 -.827E+01 0.240E-02 0.114E-02 0.331E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.56420 2.67588 4.90185 -0.083996 -0.026263 0.096766
5.33678 4.95035 3.68296 -0.012764 -0.026395 -0.021405
3.04335 3.51024 7.00096 -0.020104 0.050380 -0.035715
3.14960 6.18122 6.31978 -0.665895 -0.054662 -0.622019
3.23769 2.38431 5.82189 0.020573 -0.045842 -0.062734
5.82698 3.51519 4.29669 0.087640 -0.050909 0.049476
2.56159 5.03825 7.38730 0.173799 0.157929 -0.297536
5.64852 6.56744 3.61324 -0.051926 0.030163 -0.065537
3.40905 1.06409 6.49213 -0.004412 0.089528 -0.052781
2.06342 2.39876 4.89891 -0.001053 -0.003671 0.070864
6.41655 2.70169 3.20912 0.006378 -0.059598 -0.102370
6.82700 3.76422 5.36935 0.029448 0.013503 0.100844
1.07397 5.09522 7.38008 -0.053249 -0.043896 0.041546
3.16532 5.36199 8.69734 0.003278 0.021765 0.063470
4.37299 7.24193 3.26051 -0.081497 0.083966 -0.009868
6.65812 6.83982 2.55110 0.029957 0.001633 -0.045430
6.15852 7.08621 4.90834 0.041947 0.000895 0.107496
2.58721 6.34836 5.51902 0.581876 -0.138526 0.784934
-----------------------------------------------------------------------------------
total drift: 0.001085 -0.001459 0.002957
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3950358141 eV
energy without entropy= -90.4149380214 energy(sigma->0) = -90.40166988
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.985 0.004 4.221
2 1.235 2.975 0.005 4.215
3 1.236 2.972 0.005 4.213
4 1.248 2.922 0.010 4.180
5 0.669 0.953 0.308 1.930
6 0.670 0.965 0.316 1.951
7 0.675 0.957 0.292 1.924
8 0.688 0.983 0.204 1.875
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.152 0.001 0.000 0.152
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.148 0.005 0.000 0.154
--------------------------------------------------
tot 9.17 15.72 1.14 26.04
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 160.215
User time (sec): 159.031
System time (sec): 1.184
Elapsed time (sec): 160.454
Maximum memory used (kb): 891484.
Average memory used (kb): N/A
Minor page faults: 171431
Major page faults: 0
Voluntary context switches: 3723