./iterations/neb0_image06_iter126_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 02:21:29
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.470 0.228 0.489- 5 1.64 6 1.64
2 0.561 0.475 0.420- 8 1.62 6 1.64
3 0.321 0.355 0.675- 7 1.64 5 1.65
4 0.349 0.575 0.523- 7 1.66 8 1.70
5 0.329 0.224 0.574- 9 1.48 10 1.50 1 1.64 3 1.65
6 0.601 0.319 0.449- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.292 0.515 0.667- 14 1.49 13 1.49 3 1.64 4 1.66
8 0.493 0.619 0.445- 16 1.50 17 1.51 2 1.62 4 1.70
9 0.330 0.102 0.658- 5 1.48
10 0.214 0.225 0.478- 5 1.50
11 0.656 0.263 0.323- 6 1.48
12 0.700 0.321 0.561- 6 1.49
13 0.144 0.536 0.678- 7 1.49
14 0.363 0.579 0.781- 7 1.49
15 0.382 0.803 0.470-
16 0.485 0.679 0.308- 8 1.50
17 0.591 0.699 0.530- 8 1.51
18 0.329 0.756 0.503-
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.470180090 0.227784300 0.489077590
0.560967520 0.474710100 0.420087990
0.321262580 0.354559470 0.674818120
0.348691610 0.574584760 0.522949870
0.329356460 0.224376520 0.573698050
0.601075460 0.318851670 0.449274370
0.291880740 0.515233380 0.666900690
0.493151880 0.619416020 0.445371650
0.329733020 0.101919750 0.657556910
0.213979520 0.224766850 0.478310950
0.655562720 0.262936430 0.323134270
0.700081180 0.320582840 0.560745970
0.144372360 0.536355700 0.677687100
0.362717760 0.579485560 0.781049280
0.382357460 0.802727180 0.469646960
0.484931070 0.679326190 0.307673570
0.590838340 0.698624440 0.529779160
0.328946310 0.756276740 0.503295480
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)
0.47018009 0.22778430 0.48907759
0.56096752 0.47471010 0.42008799
0.32126258 0.35455947 0.67481812
0.34869161 0.57458476 0.52294987
0.32935646 0.22437652 0.57369805
0.60107546 0.31885167 0.44927437
0.29188074 0.51523338 0.66690069
0.49315188 0.61941602 0.44537165
0.32973302 0.10191975 0.65755691
0.21397952 0.22476685 0.47831095
0.65556272 0.26293643 0.32313427
0.70008118 0.32058284 0.56074597
0.14437236 0.53635570 0.67768710
0.36271776 0.57948556 0.78104928
0.38235746 0.80272718 0.46964696
0.48493107 0.67932619 0.30767357
0.59083834 0.69862444 0.52977916
0.32894631 0.75627674 0.50329548
position of ions in cartesian coordinates (Angst):
4.70180090 2.27784300 4.89077590
5.60967520 4.74710100 4.20087990
3.21262580 3.54559470 6.74818120
3.48691610 5.74584760 5.22949870
3.29356460 2.24376520 5.73698050
6.01075460 3.18851670 4.49274370
2.91880740 5.15233380 6.66900690
4.93151880 6.19416020 4.45371650
3.29733020 1.01919750 6.57556910
2.13979520 2.24766850 4.78310950
6.55562720 2.62936430 3.23134270
7.00081180 3.20582840 5.60745970
1.44372360 5.36355700 6.77687100
3.62717760 5.79485560 7.81049280
3.82357460 8.02727180 4.69646960
4.84931070 6.79326190 3.07673570
5.90838340 6.98624440 5.29779160
3.28946310 7.56276740 5.03295480
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1351
Maximum index for augmentation-charges 4069 (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) : 0.3751074E+03 (-0.1430804E+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 = 1152.14232245
-Hartree energ DENC = -2942.85736158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.55409444
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00241072
eigenvalues EBANDS = -267.45406307
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.10739952 eV
energy without entropy = 375.10981023 energy(sigma->0) = 375.10820309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) :-0.3713173E+03 (-0.3594525E+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 = 1152.14232245
-Hartree energ DENC = -2942.85736158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.55409444
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00212849
eigenvalues EBANDS = -638.77594793
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.79005386 eV
energy without entropy = 3.78792538 energy(sigma->0) = 3.78934437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9931448E+02 (-0.9899947E+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 = 1152.14232245
-Hartree energ DENC = -2942.85736158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.55409444
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01657120
eigenvalues EBANDS = -738.10486951
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.52442500 eV
energy without entropy = -95.54099620 energy(sigma->0) = -95.52994874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4761772E+01 (-0.4748638E+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 = 1152.14232245
-Hartree energ DENC = -2942.85736158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.55409444
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02236777
eigenvalues EBANDS = -742.87243767
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28619660 eV
energy without entropy = -100.30856437 energy(sigma->0) = -100.29365252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9818548E-01 (-0.9813801E-01)
number of electron 50.0000069 magnetization
augmentation part 2.6992550 magnetization
Broyden mixing:
rms(total) = 0.22558E+01 rms(broyden)= 0.22549E+01
rms(prec ) = 0.27567E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.14232245
-Hartree energ DENC = -2942.85736158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.55409444
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02195486
eigenvalues EBANDS = -742.97021024
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.38438208 eV
energy without entropy = -100.40633693 energy(sigma->0) = -100.39170036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8559618E+01 (-0.3077915E+01)
number of electron 50.0000059 magnetization
augmentation part 2.1363469 magnetization
Broyden mixing:
rms(total) = 0.11756E+01 rms(broyden)= 0.11752E+01
rms(prec ) = 0.13056E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1907
1.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.14232245
-Hartree energ DENC = -3045.14972265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.25346750
PAW double counting = 3142.51638836 -3080.89722558
entropy T*S EENTRO = 0.03170831
eigenvalues EBANDS = -637.35685417
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.82476457 eV
energy without entropy = -91.85647288 energy(sigma->0) = -91.83533401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8038757E+00 (-0.1751560E+00)
number of electron 50.0000058 magnetization
augmentation part 2.0436980 magnetization
Broyden mixing:
rms(total) = 0.47951E+00 rms(broyden)= 0.47944E+00
rms(prec ) = 0.58389E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2672
1.1342 1.4003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.14232245
-Hartree energ DENC = -3072.65699108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.37698404
PAW double counting = 4838.07425800 -4776.58300614
entropy T*S EENTRO = 0.03075614
eigenvalues EBANDS = -611.04036353
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.02088892 eV
energy without entropy = -91.05164506 energy(sigma->0) = -91.03114097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3755405E+00 (-0.4935813E-01)
number of electron 50.0000059 magnetization
augmentation part 2.0636798 magnetization
Broyden mixing:
rms(total) = 0.16946E+00 rms(broyden)= 0.16945E+00
rms(prec ) = 0.23081E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4748
2.2024 1.1110 1.1110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.14232245
-Hartree energ DENC = -3088.09761320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.58820901
PAW double counting = 5562.39079836 -5500.89759095
entropy T*S EENTRO = 0.02543802
eigenvalues EBANDS = -596.43206334
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.64534846 eV
energy without entropy = -90.67078647 energy(sigma->0) = -90.65382780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.9263864E-01 (-0.1377964E-01)
number of electron 50.0000058 magnetization
augmentation part 2.0665652 magnetization
Broyden mixing:
rms(total) = 0.41822E-01 rms(broyden)= 0.41799E-01
rms(prec ) = 0.86135E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5486
2.3864 1.1023 1.1023 1.6032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.14232245
-Hartree energ DENC = -3104.46898718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60668833
PAW double counting = 5873.81707869 -5812.37486512
entropy T*S EENTRO = 0.02288595
eigenvalues EBANDS = -580.93298414
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55270982 eV
energy without entropy = -90.57559577 energy(sigma->0) = -90.56033847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.8691138E-02 (-0.4029943E-02)
number of electron 50.0000058 magnetization
augmentation part 2.0572136 magnetization
Broyden mixing:
rms(total) = 0.29812E-01 rms(broyden)= 0.29800E-01
rms(prec ) = 0.54814E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6317
2.4250 2.4250 0.9633 1.1726 1.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.14232245
-Hartree energ DENC = -3113.60252034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96092089
PAW double counting = 5883.14261445 -5821.71284837
entropy T*S EENTRO = 0.02225272
eigenvalues EBANDS = -572.13191168
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.54401868 eV
energy without entropy = -90.56627140 energy(sigma->0) = -90.55143626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.4435344E-02 (-0.1432701E-02)
number of electron 50.0000058 magnetization
augmentation part 2.0647697 magnetization
Broyden mixing:
rms(total) = 0.17191E-01 rms(broyden)= 0.17179E-01
rms(prec ) = 0.32707E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5434
2.5566 2.3260 1.0183 1.0512 1.1540 1.1540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.14232245
-Hartree energ DENC = -3115.76219978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90952258
PAW double counting = 5807.05773357 -5745.58211168
entropy T*S EENTRO = 0.02293995
eigenvalues EBANDS = -569.97181232
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.54845403 eV
energy without entropy = -90.57139398 energy(sigma->0) = -90.55610068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.1212515E-02 (-0.2261884E-03)
number of electron 50.0000058 magnetization
augmentation part 2.0630616 magnetization
Broyden mixing:
rms(total) = 0.12391E-01 rms(broyden)= 0.12390E-01
rms(prec ) = 0.24155E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6201
2.7297 2.7297 0.9491 1.2878 1.2878 1.1784 1.1784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.14232245
-Hartree energ DENC = -3117.89638941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98932575
PAW double counting = 5823.71484792 -5762.24343768
entropy T*S EENTRO = 0.02244318
eigenvalues EBANDS = -567.91392994
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.54966654 eV
energy without entropy = -90.57210972 energy(sigma->0) = -90.55714760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 689
total energy-change (2. order) :-0.4933531E-02 (-0.5477806E-03)
number of electron 50.0000058 magnetization
augmentation part 2.0595280 magnetization
Broyden mixing:
rms(total) = 0.92217E-02 rms(broyden)= 0.92103E-02
rms(prec ) = 0.14813E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6268
3.4066 2.5385 1.8818 0.9342 1.1178 1.1178 1.0089 1.0089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.14232245
-Hartree energ DENC = -3120.18890746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02149878
PAW double counting = 5822.39366776 -5760.91579579
entropy T*S EENTRO = 0.02077850
eigenvalues EBANDS = -565.66331551
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55460007 eV
energy without entropy = -90.57537857 energy(sigma->0) = -90.56152624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1241145E-02 (-0.9647491E-04)
number of electron 50.0000058 magnetization
augmentation part 2.0608622 magnetization
Broyden mixing:
rms(total) = 0.71715E-02 rms(broyden)= 0.71709E-02
rms(prec ) = 0.11137E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6690
4.0708 2.5318 2.2534 1.1547 1.1547 0.9500 0.9500 0.9776 0.9776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.14232245
-Hartree energ DENC = -3120.69498169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02834571
PAW double counting = 5822.94669710 -5761.46511708
entropy T*S EENTRO = 0.02088934
eigenvalues EBANDS = -565.16914824
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55584122 eV
energy without entropy = -90.57673056 energy(sigma->0) = -90.56280433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2245220E-02 (-0.8348486E-04)
number of electron 50.0000058 magnetization
augmentation part 2.0606293 magnetization
Broyden mixing:
rms(total) = 0.30367E-02 rms(broyden)= 0.30326E-02
rms(prec ) = 0.57144E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8120
5.4251 2.6928 2.1640 1.5626 1.0748 1.0748 1.1290 1.1290 0.9337 0.9337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.14232245
-Hartree energ DENC = -3121.27891175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04075585
PAW double counting = 5826.74101132 -5765.26338562
entropy T*S EENTRO = 0.02116745
eigenvalues EBANDS = -564.59619733
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55808644 eV
energy without entropy = -90.57925388 energy(sigma->0) = -90.56514225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.2295243E-02 (-0.3769849E-04)
number of electron 50.0000058 magnetization
augmentation part 2.0611530 magnetization
Broyden mixing:
rms(total) = 0.36702E-02 rms(broyden)= 0.36689E-02
rms(prec ) = 0.51023E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9072
6.2930 2.8583 2.6654 1.7989 1.0562 1.0562 1.1181 1.1181 1.0799 1.0038
0.9311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.14232245
-Hartree energ DENC = -3121.30941384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02837566
PAW double counting = 5822.29390146 -5760.81730108
entropy T*S EENTRO = 0.02106244
eigenvalues EBANDS = -564.55447996
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56038168 eV
energy without entropy = -90.58144412 energy(sigma->0) = -90.56740249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.1064115E-02 (-0.1173591E-04)
number of electron 50.0000058 magnetization
augmentation part 2.0611813 magnetization
Broyden mixing:
rms(total) = 0.21554E-02 rms(broyden)= 0.21544E-02
rms(prec ) = 0.30199E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8896
6.6407 3.0522 2.6340 1.8870 1.1246 1.1246 1.1444 1.1444 1.1974 1.0072
0.8592 0.8592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.14232245
-Hartree energ DENC = -3121.39322245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02936498
PAW double counting = 5823.68810637 -5762.21111890
entropy T*S EENTRO = 0.02050421
eigenvalues EBANDS = -564.47255365
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56144579 eV
energy without entropy = -90.58195000 energy(sigma->0) = -90.56828053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3888840E-03 (-0.2492910E-04)
number of electron 50.0000058 magnetization
augmentation part 2.0611005 magnetization
Broyden mixing:
rms(total) = 0.16656E-02 rms(broyden)= 0.16619E-02
rms(prec ) = 0.23211E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9178
7.1054 3.3894 2.5542 2.1413 1.1479 1.1479 1.1151 1.1151 1.1711 1.1711
1.0427 0.9263 0.9031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.14232245
-Hartree energ DENC = -3121.32954924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02586012
PAW double counting = 5823.13941376 -5761.66162172
entropy T*S EENTRO = 0.02004383
eigenvalues EBANDS = -564.53345508
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56183468 eV
energy without entropy = -90.58187851 energy(sigma->0) = -90.56851595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 573
total energy-change (2. order) :-0.1679299E-03 (-0.3330541E-05)
number of electron 50.0000058 magnetization
augmentation part 2.0611747 magnetization
Broyden mixing:
rms(total) = 0.80676E-03 rms(broyden)= 0.80642E-03
rms(prec ) = 0.12686E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9362
7.5360 3.6502 2.5837 2.1402 1.1620 1.1620 1.3766 1.3766 1.1934 1.1934
1.1151 0.9622 0.8274 0.8274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.14232245
-Hartree energ DENC = -3121.29141807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02370379
PAW double counting = 5823.09340399 -5761.61614245
entropy T*S EENTRO = 0.02001171
eigenvalues EBANDS = -564.56903522
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56200261 eV
energy without entropy = -90.58201432 energy(sigma->0) = -90.56867318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.8877814E-04 (-0.1931726E-05)
number of electron 50.0000058 magnetization
augmentation part 2.0611439 magnetization
Broyden mixing:
rms(total) = 0.57459E-03 rms(broyden)= 0.57376E-03
rms(prec ) = 0.10330E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0673
7.8945 4.9989 2.8823 2.5010 2.1015 1.1259 1.1259 1.4503 1.0961 1.0961
0.9730 0.9730 0.9401 0.9255 0.9255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.14232245
-Hartree energ DENC = -3121.28348255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02366930
PAW double counting = 5823.73847212 -5762.26146148
entropy T*S EENTRO = 0.01989182
eigenvalues EBANDS = -564.57665425
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56209139 eV
energy without entropy = -90.58198321 energy(sigma->0) = -90.56872199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 478
total energy-change (2. order) :-0.6851422E-04 (-0.2910078E-05)
number of electron 50.0000058 magnetization
augmentation part 2.0610906 magnetization
Broyden mixing:
rms(total) = 0.16888E-02 rms(broyden)= 0.16883E-02
rms(prec ) = 0.21526E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9429
7.8667 4.9656 2.8690 2.5055 2.1026 1.1276 1.1276 1.4536 1.0991 1.0991
0.9748 0.9748 0.9404 0.9259 0.9259 0.1292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.14232245
-Hartree energ DENC = -3121.27273476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02389343
PAW double counting = 5824.29856177 -5762.82191244
entropy T*S EENTRO = 0.01964217
eigenvalues EBANDS = -564.58708372
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56215990 eV
energy without entropy = -90.58180207 energy(sigma->0) = -90.56870729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 525
total energy-change (2. order) :-0.3834166E-06 (-0.3718520E-06)
number of electron 50.0000058 magnetization
augmentation part 2.0610906 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.14232245
-Hartree energ DENC = -3121.27250840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02386274
PAW double counting = 5824.30826168 -5762.83162948
entropy T*S EENTRO = 0.01966134
eigenvalues EBANDS = -564.58728181
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56216028 eV
energy without entropy = -90.58182163 energy(sigma->0) = -90.56871407
--------------------------------------------------------------------------------------------------------
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 -79.6737 2 -79.5430 3 -79.6418 4 -79.5701 5 -93.1214
6 -93.0658 7 -93.1091 8 -93.3075 9 -39.6519 10 -39.6444
11 -39.6224 12 -39.6368 13 -39.6449 14 -39.6428 15 -40.6679
16 -39.7649 17 -39.6610 18 -41.0474
E-fermi : -5.7082 XC(G=0): -2.5530 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2778 2.00000
2 -23.7512 2.00000
3 -23.6808 2.00000
4 -23.1092 2.00000
5 -14.2712 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.758 20.563 0.053 0.028 -0.006 -0.066 -0.035 0.008
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-0.022 0.028 0.012 -10.245 0.058 -0.017 12.654 -0.077
0.005 -0.006 -0.042 0.058 -10.344 0.056 -0.077 12.788
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total augmentation occupancy for first ion, spin component: 1
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0.145 0.135 2.271 -0.028 0.082 0.283 -0.018 0.057
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-0.007 -0.003 0.057 -0.079 0.414 0.016 -0.022 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 178.29199 1288.90648 -315.05822 -72.28233 -102.99585 -706.71693
Hartree 877.44473 1713.07569 530.73358 -58.30814 -70.80030 -467.25565
E(xc) -204.52119 -203.85440 -204.97261 -0.06906 -0.11751 -0.62908
Local -1632.83626 -3559.44253 -806.86041 131.30055 170.21527 1152.47360
n-local 13.83712 14.67072 15.07829 0.97395 0.22423 0.55558
augment 7.67265 6.92919 7.96302 -0.18880 0.09157 0.63528
Kinetic 748.05227 733.53658 761.01131 -4.40898 3.79757 21.58558
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.5256415 1.3547883 -4.5719908 -2.9828220 0.4149754 0.6483840
in kB -7.2508803 2.1706111 -7.3251400 -4.7790098 0.6648641 1.0388261
external PRESSURE = -4.1351364 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
-----------------------------------------------------------------------------------------------
-.420E+02 0.194E+03 0.689E+02 0.440E+02 -.211E+03 -.778E+02 -.201E+01 0.170E+02 0.883E+01 -.480E-02 0.175E-02 0.407E-02
-.151E+03 -.445E+02 0.132E+03 0.157E+03 0.456E+02 -.143E+03 -.532E+01 -.198E+01 0.110E+02 -.461E-02 0.287E-02 0.283E-02
0.734E+02 0.697E+02 -.204E+03 -.689E+02 -.766E+02 0.224E+03 -.453E+01 0.642E+01 -.209E+02 -.260E-02 0.409E-02 0.545E-02
0.129E+03 -.118E+03 0.483E+02 -.143E+03 0.120E+03 -.619E+02 0.140E+02 -.191E+01 0.136E+02 -.971E-02 0.113E-02 0.309E-02
0.117E+03 0.147E+03 -.850E+01 -.119E+03 -.149E+03 0.855E+01 0.219E+01 0.236E+01 0.345E-01 -.758E-02 0.497E-02 0.803E-02
-.172E+03 0.788E+02 0.400E+02 0.175E+03 -.793E+02 -.404E+02 -.322E+01 0.691E+00 0.345E+00 0.332E-02 -.188E-03 0.767E-03
0.105E+03 -.945E+02 -.138E+03 -.106E+03 0.954E+02 0.141E+03 0.110E+01 -.730E+00 -.301E+01 0.398E-03 -.497E-03 -.383E-02
-.606E+02 -.169E+03 0.626E+02 0.661E+02 0.169E+03 -.644E+02 -.571E+01 0.143E+00 0.226E+01 -.113E-01 0.284E-02 0.542E-02
0.997E+01 0.426E+02 -.278E+02 -.997E+01 -.453E+02 0.297E+02 -.192E-01 0.265E+01 -.182E+01 -.741E-03 0.392E-04 0.645E-03
0.449E+02 0.168E+02 0.278E+02 -.472E+02 -.167E+02 -.297E+02 0.240E+01 0.856E-02 0.199E+01 -.440E-03 0.406E-03 0.596E-03
-.302E+02 0.228E+02 0.417E+02 0.314E+02 -.241E+02 -.445E+02 -.116E+01 0.119E+01 0.275E+01 0.287E-03 -.103E-03 -.506E-03
-.456E+02 0.862E+01 -.288E+02 0.477E+02 -.870E+01 0.311E+02 -.209E+01 -.750E-01 -.234E+01 0.499E-03 0.267E-03 0.832E-03
0.504E+02 -.143E+02 -.159E+02 -.534E+02 0.148E+02 0.160E+02 0.311E+01 -.412E+00 -.270E+00 0.707E-03 0.131E-03 0.133E-04
-.981E+01 -.260E+02 -.482E+02 0.113E+02 0.274E+02 0.506E+02 -.150E+01 -.135E+01 -.245E+01 -.721E-03 -.128E-03 -.341E-03
-.436E+01 -.412E+02 0.140E+02 0.664E+01 0.446E+02 -.157E+02 -.295E+01 -.295E+01 0.194E+01 -.891E-03 -.830E-03 0.636E-03
-.342E+01 -.284E+02 0.469E+02 0.295E+01 0.295E+02 -.494E+02 0.566E-01 -.120E+01 0.288E+01 -.852E-03 0.229E-03 -.116E-03
-.370E+02 -.347E+02 -.187E+02 0.385E+02 0.361E+02 0.203E+02 -.202E+01 -.155E+01 -.164E+01 -.567E-03 0.173E-03 0.690E-03
0.311E+02 -.310E+02 -.439E+01 -.339E+02 0.294E+02 0.596E+01 0.338E+01 0.271E+01 -.206E+01 -.671E-03 -.197E-02 0.800E-03
-----------------------------------------------------------------------------------------------
0.428E+01 -.210E+02 -.112E+02 0.426E-13 -.203E-12 0.799E-14 -.426E+01 0.210E+02 0.112E+02 -.402E-01 0.152E-01 0.291E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70180 2.27784 4.89078 0.020597 0.016739 -0.014280
5.60968 4.74710 4.20088 0.636057 -0.853599 -0.280494
3.21263 3.54559 6.74818 -0.000846 -0.460960 -0.025202
3.48692 5.74585 5.22950 0.277074 -0.217584 0.085670
3.29356 2.24377 5.73698 0.020122 0.011697 0.090979
6.01075 3.18852 4.49274 -0.021391 0.188176 -0.118932
2.91881 5.15233 6.66901 0.041220 0.212564 -0.157867
4.93152 6.19416 4.45372 -0.269191 -0.203056 0.409308
3.29733 1.01920 6.57557 -0.021607 -0.010259 0.021416
2.13980 2.24767 4.78311 0.123218 0.038997 0.053779
6.55563 2.62936 3.23134 0.076911 -0.073064 0.024091
7.00081 3.20583 5.60746 -0.009112 -0.153835 0.006279
1.44372 5.36356 6.77687 0.126608 0.099363 -0.182207
3.62718 5.79486 7.81049 0.025519 0.026955 -0.041382
3.82357 8.02727 4.69647 -0.670680 0.445381 0.271925
4.84931 6.79326 3.07674 -0.408457 -0.041382 0.396825
5.90838 6.98624 5.29779 -0.520559 -0.108953 -0.054111
3.28946 7.56277 5.03295 0.574516 1.082819 -0.485796
-----------------------------------------------------------------------------------
total drift: -0.012554 -0.031802 0.008298
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.5621602837 eV
energy without entropy= -90.5818216281 energy(sigma->0) = -90.56871407
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.974 0.005 4.215
2 1.233 2.998 0.004 4.235
3 1.239 2.971 0.006 4.215
4 1.238 2.956 0.005 4.199
5 0.672 0.954 0.302 1.928
6 0.671 0.957 0.311 1.938
7 0.673 0.957 0.304 1.933
8 0.669 0.927 0.296 1.893
9 0.153 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.151 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.149 0.001 0.000 0.150
17 0.149 0.001 0.000 0.149
18 0.147 0.002 0.000 0.149
--------------------------------------------------
tot 9.14 15.70 1.23 26.08
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.254
User time (sec): 158.578
System time (sec): 0.676
Elapsed time (sec): 159.391
Maximum memory used (kb): 883844.
Average memory used (kb): N/A
Minor page faults: 142358
Major page faults: 0
Voluntary context switches: 2130