iterations/neb0_image09_iter93_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 00:48:57
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 0.472 0.214 0.495- 5 1.64 6 1.64
2 0.561 0.452 0.401- 6 1.64 8 1.64
3 0.328 0.354 0.676- 7 1.65 5 1.65
4 0.369 0.584 0.539- 8 1.65 7 1.65
5 0.336 0.216 0.586- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.603 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.297 0.516 0.670- 14 1.49 13 1.49 3 1.65 4 1.65
8 0.507 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.340 0.102 0.681- 5 1.48
10 0.218 0.210 0.495- 5 1.49
11 0.659 0.233 0.325- 6 1.48
12 0.702 0.306 0.557- 6 1.49
13 0.150 0.538 0.656- 7 1.49
14 0.351 0.576 0.794- 7 1.49
15 0.323 0.880 0.414- 18 0.75
16 0.476 0.679 0.330- 8 1.48
17 0.612 0.664 0.535- 8 1.49
18 0.306 0.852 0.482- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.472165990 0.213535260 0.494893600
0.560811460 0.452110700 0.400857710
0.328135050 0.354216240 0.676218000
0.368607330 0.584401530 0.538811010
0.335633920 0.216290820 0.586220760
0.603119800 0.299471060 0.444948810
0.296619850 0.515567880 0.669857460
0.506937110 0.599243560 0.450878580
0.339625360 0.101805030 0.680638190
0.218211520 0.209619170 0.494660910
0.659135470 0.232538140 0.325044120
0.701925510 0.305737100 0.556536150
0.150235030 0.538052990 0.656357750
0.351355000 0.575584720 0.794381350
0.323261090 0.879522620 0.414278920
0.476225400 0.678980380 0.329586270
0.611784470 0.663666180 0.535189320
0.306296810 0.852174570 0.481699060
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)
0.47216599 0.21353526 0.49489360
0.56081146 0.45211070 0.40085771
0.32813505 0.35421624 0.67621800
0.36860733 0.58440153 0.53881101
0.33563392 0.21629082 0.58622076
0.60311980 0.29947106 0.44494881
0.29661985 0.51556788 0.66985746
0.50693711 0.59924356 0.45087858
0.33962536 0.10180503 0.68063819
0.21821152 0.20961917 0.49466091
0.65913547 0.23253814 0.32504412
0.70192551 0.30573710 0.55653615
0.15023503 0.53805299 0.65635775
0.35135500 0.57558472 0.79438135
0.32326109 0.87952262 0.41427892
0.47622540 0.67898038 0.32958627
0.61178447 0.66366618 0.53518932
0.30629681 0.85217457 0.48169906
position of ions in cartesian coordinates (Angst):
4.72165990 2.13535260 4.94893600
5.60811460 4.52110700 4.00857710
3.28135050 3.54216240 6.76218000
3.68607330 5.84401530 5.38811010
3.35633920 2.16290820 5.86220760
6.03119800 2.99471060 4.44948810
2.96619850 5.15567880 6.69857460
5.06937110 5.99243560 4.50878580
3.39625360 1.01805030 6.80638190
2.18211520 2.09619170 4.94660910
6.59135470 2.32538140 3.25044120
7.01925510 3.05737100 5.56536150
1.50235030 5.38052990 6.56357750
3.51355000 5.75584720 7.94381350
3.23261090 8.79522620 4.14278920
4.76225400 6.78980380 3.29586270
6.11784470 6.63666180 5.35189320
3.06296810 8.52174570 4.81699060
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1343
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3744092E+03 (-0.1428016E+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 = 1074.92965920
-Hartree energ DENC = -2866.62353646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07093148
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01785283
eigenvalues EBANDS = -266.71057266
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.40915238 eV
energy without entropy = 374.39129955 energy(sigma->0) = 374.40320143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3719411E+03 (-0.3595906E+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 = 1074.92965920
-Hartree energ DENC = -2866.62353646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07093148
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00478610
eigenvalues EBANDS = -638.63865434
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.46800397 eV
energy without entropy = 2.46321786 energy(sigma->0) = 2.46640860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9931790E+02 (-0.9897997E+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 = 1074.92965920
-Hartree energ DENC = -2866.62353646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07093148
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01449435
eigenvalues EBANDS = -737.96626143
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.84989486 eV
energy without entropy = -96.86438922 energy(sigma->0) = -96.85472631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4379815E+01 (-0.4370722E+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 = 1074.92965920
-Hartree energ DENC = -2866.62353646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07093148
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01856090
eigenvalues EBANDS = -742.35014335
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.22971024 eV
energy without entropy = -101.24827114 energy(sigma->0) = -101.23589721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8619260E-01 (-0.8615454E-01)
number of electron 50.0000002 magnetization
augmentation part 2.6978207 magnetization
Broyden mixing:
rms(total) = 0.22664E+01 rms(broyden)= 0.22656E+01
rms(prec ) = 0.27699E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.92965920
-Hartree energ DENC = -2866.62353646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07093148
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01822661
eigenvalues EBANDS = -742.43600165
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.31590284 eV
energy without entropy = -101.33412944 energy(sigma->0) = -101.32197837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8646298E+01 (-0.3087794E+01)
number of electron 50.0000001 magnetization
augmentation part 2.1286415 magnetization
Broyden mixing:
rms(total) = 0.11885E+01 rms(broyden)= 0.11882E+01
rms(prec ) = 0.13211E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1882
1.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.92965920
-Hartree energ DENC = -2968.45993029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.89918754
PAW double counting = 3151.50900566 -3089.89520997
entropy T*S EENTRO = 0.01698985
eigenvalues EBANDS = -637.30445792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66960473 eV
energy without entropy = -92.68659458 energy(sigma->0) = -92.67526801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8676993E+00 (-0.1707002E+00)
number of electron 50.0000001 magnetization
augmentation part 2.0432981 magnetization
Broyden mixing:
rms(total) = 0.47955E+00 rms(broyden)= 0.47948E+00
rms(prec ) = 0.58373E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2769
1.1120 1.4417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.92965920
-Hartree energ DENC = -2994.72309456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.07033439
PAW double counting = 4858.55236142 -4797.06066603
entropy T*S EENTRO = 0.01516395
eigenvalues EBANDS = -612.22081502
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80190546 eV
energy without entropy = -91.81706941 energy(sigma->0) = -91.80696011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3776626E+00 (-0.5470008E-01)
number of electron 50.0000001 magnetization
augmentation part 2.0621873 magnetization
Broyden mixing:
rms(total) = 0.16242E+00 rms(broyden)= 0.16241E+00
rms(prec ) = 0.22177E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4720
2.1935 1.1113 1.1113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.92965920
-Hartree energ DENC = -3010.43285873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37750271
PAW double counting = 5627.08158960 -5565.60087716
entropy T*S EENTRO = 0.01404275
eigenvalues EBANDS = -597.42845241
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42424287 eV
energy without entropy = -91.43828561 energy(sigma->0) = -91.42892378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8199591E-01 (-0.1304450E-01)
number of electron 50.0000001 magnetization
augmentation part 2.0642979 magnetization
Broyden mixing:
rms(total) = 0.42461E-01 rms(broyden)= 0.42439E-01
rms(prec ) = 0.85910E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5854
2.4464 1.0960 1.0960 1.7034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.92965920
-Hartree energ DENC = -3026.20157036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37856236
PAW double counting = 5925.76196223 -5864.33371292
entropy T*S EENTRO = 0.01400863
eigenvalues EBANDS = -582.52630729
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34224696 eV
energy without entropy = -91.35625559 energy(sigma->0) = -91.34691650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.8877346E-02 (-0.4600997E-02)
number of electron 50.0000001 magnetization
augmentation part 2.0536434 magnetization
Broyden mixing:
rms(total) = 0.30339E-01 rms(broyden)= 0.30327E-01
rms(prec ) = 0.53362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6453
2.4769 2.4769 0.9509 1.1609 1.1609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.92965920
-Hartree energ DENC = -3036.24121228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77087953
PAW double counting = 5937.96009803 -5876.54681330
entropy T*S EENTRO = 0.01432419
eigenvalues EBANDS = -572.85545618
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33336961 eV
energy without entropy = -91.34769380 energy(sigma->0) = -91.33814434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4421173E-02 (-0.1277854E-02)
number of electron 50.0000001 magnetization
augmentation part 2.0609187 magnetization
Broyden mixing:
rms(total) = 0.14035E-01 rms(broyden)= 0.14027E-01
rms(prec ) = 0.29882E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6596
2.8065 1.9394 1.9394 0.9518 1.1603 1.1603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.92965920
-Hartree energ DENC = -3037.37033315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67311548
PAW double counting = 5857.14358186 -5795.68292749
entropy T*S EENTRO = 0.01425674
eigenvalues EBANDS = -571.68029462
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33779078 eV
energy without entropy = -91.35204752 energy(sigma->0) = -91.34254303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.2981466E-02 (-0.2969060E-03)
number of electron 50.0000001 magnetization
augmentation part 2.0615012 magnetization
Broyden mixing:
rms(total) = 0.11653E-01 rms(broyden)= 0.11652E-01
rms(prec ) = 0.19817E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7867
3.6434 2.5695 1.9924 0.9830 1.0205 1.1489 1.1489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.92965920
-Hartree energ DENC = -3040.41223707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77137878
PAW double counting = 5872.92549785 -5811.46149095
entropy T*S EENTRO = 0.01421547
eigenvalues EBANDS = -568.74294673
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34077225 eV
energy without entropy = -91.35498772 energy(sigma->0) = -91.34551074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.3848819E-02 (-0.1658970E-03)
number of electron 50.0000001 magnetization
augmentation part 2.0587266 magnetization
Broyden mixing:
rms(total) = 0.43765E-02 rms(broyden)= 0.43726E-02
rms(prec ) = 0.87825E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8629
4.4556 2.5573 2.1635 1.4280 0.9582 1.0237 1.1583 1.1583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.92965920
-Hartree energ DENC = -3042.08337017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78981172
PAW double counting = 5875.56245572 -5814.10024616
entropy T*S EENTRO = 0.01426499
eigenvalues EBANDS = -567.09234757
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34462107 eV
energy without entropy = -91.35888606 energy(sigma->0) = -91.34937606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3237560E-02 (-0.5391839E-04)
number of electron 50.0000001 magnetization
augmentation part 2.0584105 magnetization
Broyden mixing:
rms(total) = 0.33646E-02 rms(broyden)= 0.33628E-02
rms(prec ) = 0.55210E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9348
5.5428 2.6582 2.3912 1.5755 0.9175 1.0795 1.0795 1.0846 1.0846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.92965920
-Hartree energ DENC = -3042.68396406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79689531
PAW double counting = 5881.72392701 -5820.26246652
entropy T*S EENTRO = 0.01429672
eigenvalues EBANDS = -566.50135749
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34785863 eV
energy without entropy = -91.36215535 energy(sigma->0) = -91.35262420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1685237E-02 (-0.1485518E-04)
number of electron 50.0000001 magnetization
augmentation part 2.0579776 magnetization
Broyden mixing:
rms(total) = 0.34132E-02 rms(broyden)= 0.34128E-02
rms(prec ) = 0.47154E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0077
6.2675 2.8098 2.3336 2.0418 1.2079 1.2079 0.9642 0.9642 1.1400 1.1400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.92965920
-Hartree energ DENC = -3042.90931006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80142335
PAW double counting = 5883.04819586 -5821.58857440
entropy T*S EENTRO = 0.01428097
eigenvalues EBANDS = -566.28036998
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34954387 eV
energy without entropy = -91.36382484 energy(sigma->0) = -91.35430419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1273216E-02 (-0.3548002E-04)
number of electron 50.0000001 magnetization
augmentation part 2.0592970 magnetization
Broyden mixing:
rms(total) = 0.20706E-02 rms(broyden)= 0.20682E-02
rms(prec ) = 0.28043E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0140
6.8949 3.2266 2.5302 1.9926 1.1915 0.9551 0.9551 1.1553 1.1553 1.0486
1.0486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.92965920
-Hartree energ DENC = -3042.70337756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78444424
PAW double counting = 5874.46759068 -5813.00460111
entropy T*S EENTRO = 0.01425216
eigenvalues EBANDS = -566.47393588
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35081708 eV
energy without entropy = -91.36506924 energy(sigma->0) = -91.35556780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2486877E-03 (-0.5221477E-05)
number of electron 50.0000001 magnetization
augmentation part 2.0591627 magnetization
Broyden mixing:
rms(total) = 0.12506E-02 rms(broyden)= 0.12503E-02
rms(prec ) = 0.16383E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9814
7.0480 3.3618 2.5554 2.1483 1.4995 1.1394 1.1394 1.1333 1.1333 0.9355
0.9355 0.7477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.92965920
-Hartree energ DENC = -3042.73831778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78655615
PAW double counting = 5876.55045593 -5815.08837792
entropy T*S EENTRO = 0.01427248
eigenvalues EBANDS = -566.44046503
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35106577 eV
energy without entropy = -91.36533824 energy(sigma->0) = -91.35582326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 580
total energy-change (2. order) :-0.2343232E-03 (-0.4583113E-05)
number of electron 50.0000001 magnetization
augmentation part 2.0590745 magnetization
Broyden mixing:
rms(total) = 0.11243E-02 rms(broyden)= 0.11238E-02
rms(prec ) = 0.14112E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0196
7.3253 4.0924 2.5712 2.4361 1.8228 1.1471 1.1471 1.0640 1.0640 0.9105
0.9105 0.8820 0.8820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.92965920
-Hartree energ DENC = -3042.70579265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78518904
PAW double counting = 5876.27290606 -5814.81068217
entropy T*S EENTRO = 0.01427931
eigenvalues EBANDS = -566.47201007
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35130009 eV
energy without entropy = -91.36557940 energy(sigma->0) = -91.35605986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.8279798E-04 (-0.8207685E-06)
number of electron 50.0000001 magnetization
augmentation part 2.0589380 magnetization
Broyden mixing:
rms(total) = 0.57304E-03 rms(broyden)= 0.57294E-03
rms(prec ) = 0.73541E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0230
7.6086 4.2869 2.6996 2.3991 1.9071 1.0703 1.0703 1.1509 1.1509 1.0794
1.0794 0.9412 0.9394 0.9394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.92965920
-Hartree energ DENC = -3042.70696343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78566112
PAW double counting = 5876.84418716 -5815.38224089
entropy T*S EENTRO = 0.01427457
eigenvalues EBANDS = -566.47111181
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35138289 eV
energy without entropy = -91.36565746 energy(sigma->0) = -91.35614108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3960090E-04 (-0.2109405E-05)
number of electron 50.0000001 magnetization
augmentation part 2.0588276 magnetization
Broyden mixing:
rms(total) = 0.53377E-03 rms(broyden)= 0.53292E-03
rms(prec ) = 0.69611E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0191
7.7618 4.5383 2.6652 2.6652 1.7700 1.7700 0.9831 0.9831 1.1508 1.1508
1.0920 1.0920 0.9286 0.9286 0.8075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.92965920
-Hartree energ DENC = -3042.71680721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78638458
PAW double counting = 5877.14990403 -5815.68807827
entropy T*S EENTRO = 0.01426609
eigenvalues EBANDS = -566.46190211
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35142249 eV
energy without entropy = -91.36568859 energy(sigma->0) = -91.35617786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.1722623E-04 (-0.3664647E-06)
number of electron 50.0000001 magnetization
augmentation part 2.0588499 magnetization
Broyden mixing:
rms(total) = 0.24925E-03 rms(broyden)= 0.24919E-03
rms(prec ) = 0.31032E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0113
7.8980 4.7986 2.8000 2.6297 2.0541 1.8119 0.9981 0.9981 1.1910 1.1910
1.1151 1.1151 0.9291 0.9291 0.8610 0.8610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.92965920
-Hartree energ DENC = -3042.70970947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78597943
PAW double counting = 5877.44641415 -5815.98457397
entropy T*S EENTRO = 0.01427218
eigenvalues EBANDS = -566.46863243
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35143972 eV
energy without entropy = -91.36571190 energy(sigma->0) = -91.35619711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.4699542E-05 (-0.2678866E-06)
number of electron 50.0000001 magnetization
augmentation part 2.0588499 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.92965920
-Hartree energ DENC = -3042.71349634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78622445
PAW double counting = 5877.51467563 -5816.05289836
entropy T*S EENTRO = 0.01427294
eigenvalues EBANDS = -566.46503313
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35144442 eV
energy without entropy = -91.36571735 energy(sigma->0) = -91.35620206
--------------------------------------------------------------------------------------------------------
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 -79.6852 2 -79.7053 3 -79.7370 4 -79.7325 5 -93.1502
6 -93.1311 7 -93.1711 8 -93.1454 9 -39.6931 10 -39.6662
11 -39.6849 12 -39.6352 13 -39.7146 14 -39.7041 15 -40.4145
16 -39.6858 17 -39.6557 18 -40.4237
E-fermi : -5.7257 XC(G=0): -2.5956 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3148 2.00000
2 -23.7907 2.00000
3 -23.7882 2.00000
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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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-0.020 0.026 0.013 -10.254 0.066 -0.017 12.667 -0.088
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 79.35718 1248.76881 -253.19845 -75.70099 -63.49243 -727.64350
Hartree 788.30510 1698.93069 555.46945 -56.23989 -41.58757 -471.04397
E(xc) -204.59359 -204.00384 -204.66842 -0.04509 -0.09872 -0.63942
Local -1448.40048 -3507.93520 -887.17787 131.15703 101.25527 1173.90791
n-local 15.23476 14.39685 14.86703 -0.07095 0.14604 0.74640
augment 7.61496 6.96473 7.87311 0.04487 0.08282 0.78910
Kinetic 751.87695 732.61596 756.11955 0.73471 3.70021 23.76823
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0720602 -2.7289452 -3.1825410 -0.1203177 0.0056169 -0.1152548
in kB -4.9219852 -4.3722541 -5.0989950 -0.1927703 0.0089993 -0.1846586
external PRESSURE = -4.7977448 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
-----------------------------------------------------------------------------------------------
-.358E+02 0.188E+03 0.582E+02 0.369E+02 -.205E+03 -.664E+02 -.114E+01 0.172E+02 0.819E+01 -.491E-04 -.195E-03 0.424E-04
-.118E+03 -.410E+02 0.168E+03 0.121E+03 0.421E+02 -.186E+03 -.222E+01 -.108E+01 0.188E+02 0.225E-03 0.114E-03 -.488E-03
0.718E+02 0.542E+02 -.190E+03 -.670E+02 -.590E+02 0.209E+03 -.477E+01 0.485E+01 -.189E+02 -.518E-04 -.121E-03 0.442E-03
0.955E+02 -.156E+03 0.202E+02 -.109E+03 0.166E+03 -.288E+02 0.131E+02 -.105E+02 0.860E+01 -.124E-03 0.286E-03 0.788E-05
0.113E+03 0.140E+03 -.248E+02 -.116E+03 -.142E+03 0.248E+02 0.247E+01 0.234E+01 0.239E-01 0.209E-03 0.136E-03 0.644E-04
-.168E+03 0.769E+02 0.405E+02 0.171E+03 -.779E+02 -.404E+02 -.341E+01 0.106E+01 -.746E-01 -.263E-03 0.706E-05 -.185E-04
0.111E+03 -.889E+02 -.129E+03 -.112E+03 0.905E+02 0.131E+03 0.178E+01 -.160E+01 -.230E+01 0.168E-03 -.591E-04 -.818E-04
-.799E+02 -.152E+03 0.581E+02 0.817E+02 0.155E+03 -.587E+02 -.184E+01 -.298E+01 0.573E+00 -.190E-03 -.943E-04 0.676E-04
0.828E+01 0.403E+02 -.324E+02 -.819E+01 -.428E+02 0.345E+02 -.922E-01 0.248E+01 -.205E+01 -.218E-04 -.421E-04 0.262E-04
0.458E+02 0.167E+02 0.251E+02 -.482E+02 -.168E+02 -.270E+02 0.248E+01 0.153E+00 0.195E+01 -.187E-04 -.445E-05 0.136E-04
-.300E+02 0.253E+02 0.394E+02 0.312E+02 -.268E+02 -.420E+02 -.122E+01 0.145E+01 0.262E+01 0.251E-04 -.244E-04 -.641E-04
-.458E+02 0.736E+01 -.282E+02 0.479E+02 -.722E+01 0.306E+02 -.208E+01 -.120E+00 -.234E+01 0.350E-04 0.166E-04 0.449E-04
0.514E+02 -.145E+02 -.862E+01 -.545E+02 0.150E+02 0.832E+01 0.314E+01 -.484E+00 0.293E+00 -.355E-04 0.936E-06 0.467E-04
-.515E+01 -.248E+02 -.484E+02 0.632E+01 0.261E+02 0.511E+02 -.118E+01 -.128E+01 -.268E+01 0.107E-04 0.346E-04 0.529E-04
0.509E+01 -.128E+02 0.286E+02 -.392E+01 0.147E+02 -.333E+02 -.115E+01 -.185E+01 0.462E+01 0.410E-04 -.367E-05 0.375E-04
0.799E+00 -.321E+02 0.428E+02 -.147E+01 0.338E+02 -.454E+02 0.672E+00 -.173E+01 0.264E+01 0.121E-04 0.500E-04 -.449E-04
-.399E+02 -.319E+02 -.192E+02 0.421E+02 0.332E+02 0.210E+02 -.221E+01 -.136E+01 -.177E+01 -.620E-05 0.243E-04 0.165E-04
0.163E+02 -.353E+01 -.127E+02 -.175E+02 0.162E+01 0.175E+02 0.117E+01 0.189E+01 -.460E+01 0.515E-04 0.118E-04 0.758E-05
-----------------------------------------------------------------------------------------------
-.353E+01 -.849E+01 -.136E+02 0.888E-13 -.528E-13 -.355E-14 0.352E+01 0.846E+01 0.136E+02 0.172E-04 0.138E-03 0.173E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72166 2.13535 4.94894 0.018920 0.027179 -0.016992
5.60811 4.52111 4.00858 -0.015668 0.002869 0.035772
3.28135 3.54216 6.76218 -0.009022 -0.025374 -0.032506
3.68607 5.84402 5.38811 0.011060 -0.044554 0.027267
3.35634 2.16291 5.86221 -0.003377 0.000887 0.009220
6.03120 2.99471 4.44949 -0.000707 -0.019762 -0.002288
2.96620 5.15568 6.69857 0.023860 0.027398 -0.035998
5.06937 5.99244 4.50879 0.021345 -0.013626 -0.013472
3.39625 1.01805 6.80638 -0.002443 -0.002839 0.000392
2.18212 2.09619 4.94661 0.006575 -0.002077 0.018498
6.59135 2.32538 3.25044 -0.009542 -0.026420 -0.002637
7.01926 3.05737 5.56536 -0.002058 0.018023 -0.010563
1.50235 5.38053 6.56358 0.004765 0.001676 -0.002948
3.51355 5.75585 7.94381 -0.003468 0.003595 0.009392
3.23261 8.79523 4.14279 0.018904 0.102489 -0.117780
4.76225 6.78980 3.29586 0.003364 -0.028297 0.016720
6.11784 6.63666 5.35189 -0.010935 -0.004352 -0.000314
3.06297 8.52175 4.81699 -0.051575 -0.016814 0.118237
-----------------------------------------------------------------------------------
total drift: -0.018003 -0.031587 -0.008456
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3514444169 eV
energy without entropy= -91.3657173542 energy(sigma->0) = -91.35620206
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.973 0.005 4.214
3 1.237 2.970 0.005 4.212
4 1.236 2.972 0.005 4.213
5 0.673 0.955 0.304 1.931
6 0.672 0.956 0.306 1.933
7 0.673 0.956 0.304 1.933
8 0.672 0.955 0.304 1.931
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.72 1.24 26.12
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.216
User time (sec): 157.345
System time (sec): 0.872
Elapsed time (sec): 158.399
Maximum memory used (kb): 887684.
Average memory used (kb): N/A
Minor page faults: 171049
Major page faults: 0
Voluntary context switches: 3377