iterations/neb0_image07_iter163_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 04:05:35
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 0.241 0.492- 5 1.63 6 1.65
2 0.599 0.467 0.418- 8 1.65 6 1.66
3 0.306 0.348 0.682- 7 1.65 5 1.65
4 0.354 0.545 0.508- 8 1.65 7 1.66
5 0.333 0.223 0.578- 9 1.48 10 1.49 1 1.63 3 1.65
6 0.616 0.305 0.452- 11 1.49 12 1.50 1 1.65 2 1.66
7 0.291 0.510 0.657- 13 1.49 14 1.49 3 1.65 4 1.66
8 0.496 0.594 0.439- 17 1.49 16 1.49 2 1.65 4 1.65
9 0.342 0.100 0.662- 5 1.48
10 0.222 0.214 0.479- 5 1.49
11 0.664 0.236 0.329- 6 1.49
12 0.713 0.282 0.564- 6 1.50
13 0.147 0.548 0.658- 7 1.49
14 0.370 0.586 0.759- 7 1.49
15 0.348 0.893 0.491- 18 0.75
16 0.455 0.654 0.309- 8 1.49
17 0.566 0.691 0.527- 8 1.49
18 0.318 0.834 0.526- 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)
0.470340970 0.241211120 0.492298260
0.598617220 0.466698210 0.418381170
0.305967640 0.348332290 0.682071180
0.354006720 0.545476730 0.507983190
0.332608540 0.222507480 0.578089840
0.616435000 0.305138710 0.451579350
0.290784730 0.510312930 0.656988840
0.496142990 0.593955830 0.439060010
0.342306030 0.100328400 0.661527630
0.221713080 0.214411050 0.478971990
0.664305060 0.236008510 0.329087640
0.712943730 0.282238270 0.564016830
0.147080400 0.548298960 0.658299140
0.369634240 0.585864030 0.758690900
0.348490050 0.892724700 0.491289420
0.454679870 0.654152170 0.309494060
0.565838260 0.691168750 0.527107280
0.318191450 0.833689680 0.526121090
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)
0.47034097 0.24121112 0.49229826
0.59861722 0.46669821 0.41838117
0.30596764 0.34833229 0.68207118
0.35400672 0.54547673 0.50798319
0.33260854 0.22250748 0.57808984
0.61643500 0.30513871 0.45157935
0.29078473 0.51031293 0.65698884
0.49614299 0.59395583 0.43906001
0.34230603 0.10032840 0.66152763
0.22171308 0.21441105 0.47897199
0.66430506 0.23600851 0.32908764
0.71294373 0.28223827 0.56401683
0.14708040 0.54829896 0.65829914
0.36963424 0.58586403 0.75869090
0.34849005 0.89272470 0.49128942
0.45467987 0.65415217 0.30949406
0.56583826 0.69116875 0.52710728
0.31819145 0.83368968 0.52612109
position of ions in cartesian coordinates (Angst):
4.70340970 2.41211120 4.92298260
5.98617220 4.66698210 4.18381170
3.05967640 3.48332290 6.82071180
3.54006720 5.45476730 5.07983190
3.32608540 2.22507480 5.78089840
6.16435000 3.05138710 4.51579350
2.90784730 5.10312930 6.56988840
4.96142990 5.93955830 4.39060010
3.42306030 1.00328400 6.61527630
2.21713080 2.14411050 4.78971990
6.64305060 2.36008510 3.29087640
7.12943730 2.82238270 5.64016830
1.47080400 5.48298960 6.58299140
3.69634240 5.85864030 7.58690900
3.48490050 8.92724700 4.91289420
4.54679870 6.54152170 3.09494060
5.65838260 6.91168750 5.27107280
3.18191450 8.33689680 5.26121090
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1339
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3705864E+03 (-0.1431507E+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 = 1104.41213529
-Hartree energ DENC = -2897.17912071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11440111
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00086564
eigenvalues EBANDS = -269.48497668
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.58639136 eV
energy without entropy = 370.58725700 energy(sigma->0) = 370.58667991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3674036E+03 (-0.3547648E+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 = 1104.41213529
-Hartree energ DENC = -2897.17912071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11440111
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00476338
eigenvalues EBANDS = -636.89422256
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.18277450 eV
energy without entropy = 3.17801112 energy(sigma->0) = 3.18118671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9954122E+02 (-0.9922640E+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 = 1104.41213529
-Hartree energ DENC = -2897.17912071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11440111
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01524182
eigenvalues EBANDS = -736.44591619
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.35844069 eV
energy without entropy = -96.37368251 energy(sigma->0) = -96.36352130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4632887E+01 (-0.4620616E+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 = 1104.41213529
-Hartree energ DENC = -2897.17912071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11440111
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01891114
eigenvalues EBANDS = -741.08247235
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.99132754 eV
energy without entropy = -101.01023867 energy(sigma->0) = -100.99763125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9639165E-01 (-0.9631861E-01)
number of electron 50.0000036 magnetization
augmentation part 2.6877303 magnetization
Broyden mixing:
rms(total) = 0.22524E+01 rms(broyden)= 0.22515E+01
rms(prec ) = 0.27544E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.41213529
-Hartree energ DENC = -2897.17912071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11440111
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01862001
eigenvalues EBANDS = -741.17857287
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.08771918 eV
energy without entropy = -101.10633919 energy(sigma->0) = -101.09392585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) : 0.8555778E+01 (-0.3052024E+01)
number of electron 50.0000030 magnetization
augmentation part 2.1205958 magnetization
Broyden mixing:
rms(total) = 0.11816E+01 rms(broyden)= 0.11812E+01
rms(prec ) = 0.13135E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1872
1.1872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.41213529
-Hartree energ DENC = -2998.19817513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.89370096
PAW double counting = 3134.93441770 -3073.29822676
entropy T*S EENTRO = 0.02234089
eigenvalues EBANDS = -636.93328527
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.53194113 eV
energy without entropy = -92.55428202 energy(sigma->0) = -92.53938809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8427835E+00 (-0.1721973E+00)
number of electron 50.0000029 magnetization
augmentation part 2.0348711 magnetization
Broyden mixing:
rms(total) = 0.47769E+00 rms(broyden)= 0.47763E+00
rms(prec ) = 0.58150E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2734
1.1136 1.4332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.41213529
-Hartree energ DENC = -3024.36354208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.03646224
PAW double counting = 4818.16885257 -4756.64833476
entropy T*S EENTRO = 0.01974105
eigenvalues EBANDS = -611.94962314
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68915764 eV
energy without entropy = -91.70889869 energy(sigma->0) = -91.69573799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3698736E+00 (-0.5256337E-01)
number of electron 50.0000029 magnetization
augmentation part 2.0543202 magnetization
Broyden mixing:
rms(total) = 0.16445E+00 rms(broyden)= 0.16444E+00
rms(prec ) = 0.22344E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4743
2.2002 1.1113 1.1113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.41213529
-Hartree energ DENC = -3039.81336709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.31282780
PAW double counting = 5565.12498259 -5503.61183716
entropy T*S EENTRO = 0.01702816
eigenvalues EBANDS = -597.39620482
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31928405 eV
energy without entropy = -91.33631220 energy(sigma->0) = -91.32496010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8220758E-01 (-0.1306996E-01)
number of electron 50.0000029 magnetization
augmentation part 2.0563116 magnetization
Broyden mixing:
rms(total) = 0.42257E-01 rms(broyden)= 0.42236E-01
rms(prec ) = 0.84950E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5657
2.4182 1.0955 1.0955 1.6536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.41213529
-Hartree energ DENC = -3055.64172681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31461281
PAW double counting = 5862.96739020 -5801.50796572
entropy T*S EENTRO = 0.01676011
eigenvalues EBANDS = -582.43343354
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23707647 eV
energy without entropy = -91.25383658 energy(sigma->0) = -91.24266317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 757
total energy-change (2. order) : 0.8603509E-02 (-0.4035447E-02)
number of electron 50.0000029 magnetization
augmentation part 2.0464414 magnetization
Broyden mixing:
rms(total) = 0.28826E-01 rms(broyden)= 0.28816E-01
rms(prec ) = 0.52421E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6529
2.4861 2.4861 0.9598 1.1662 1.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.41213529
-Hartree energ DENC = -3065.09370413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68139454
PAW double counting = 5874.30926723 -5812.86304152
entropy T*S EENTRO = 0.01742194
eigenvalues EBANDS = -573.32709751
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22847296 eV
energy without entropy = -91.24589490 energy(sigma->0) = -91.23428027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4171058E-02 (-0.1065026E-02)
number of electron 50.0000029 magnetization
augmentation part 2.0526338 magnetization
Broyden mixing:
rms(total) = 0.13408E-01 rms(broyden)= 0.13401E-01
rms(prec ) = 0.29339E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6273
2.7509 1.8414 1.8414 0.9708 1.1797 1.1797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.41213529
-Hartree energ DENC = -3066.81014203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61342605
PAW double counting = 5798.27085511 -5736.78060280
entropy T*S EENTRO = 0.01756995
eigenvalues EBANDS = -571.59103678
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23264402 eV
energy without entropy = -91.25021397 energy(sigma->0) = -91.23850067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2872506E-02 (-0.2554008E-03)
number of electron 50.0000029 magnetization
augmentation part 2.0521555 magnetization
Broyden mixing:
rms(total) = 0.90894E-02 rms(broyden)= 0.90884E-02
rms(prec ) = 0.18572E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7419
3.4317 2.5265 1.9545 0.9940 0.9940 1.1465 1.1465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.41213529
-Hartree energ DENC = -3069.67854643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71284797
PAW double counting = 5816.81206743 -5755.32120410
entropy T*S EENTRO = 0.01757380
eigenvalues EBANDS = -568.82554168
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23551652 eV
energy without entropy = -91.25309032 energy(sigma->0) = -91.24137446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3708498E-02 (-0.1108875E-03)
number of electron 50.0000029 magnetization
augmentation part 2.0518085 magnetization
Broyden mixing:
rms(total) = 0.55466E-02 rms(broyden)= 0.55455E-02
rms(prec ) = 0.10204E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7451
3.7580 2.4538 2.1575 0.9355 1.1358 1.1358 1.1920 1.1920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.41213529
-Hartree energ DENC = -3071.18555117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71394064
PAW double counting = 5808.33375575 -5746.83763086
entropy T*S EENTRO = 0.01763657
eigenvalues EBANDS = -567.32866243
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23922502 eV
energy without entropy = -91.25686159 energy(sigma->0) = -91.24510388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.2767921E-02 (-0.5510873E-04)
number of electron 50.0000029 magnetization
augmentation part 2.0512103 magnetization
Broyden mixing:
rms(total) = 0.32109E-02 rms(broyden)= 0.32087E-02
rms(prec ) = 0.61319E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8554
5.0786 2.6057 2.3194 0.9236 1.0866 1.1993 1.1993 1.1431 1.1431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.41213529
-Hartree energ DENC = -3071.80676761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72405820
PAW double counting = 5815.89867499 -5754.40473260
entropy T*S EENTRO = 0.01775409
eigenvalues EBANDS = -566.71826650
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24199294 eV
energy without entropy = -91.25974703 energy(sigma->0) = -91.24791097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1819500E-02 (-0.2398427E-04)
number of electron 50.0000029 magnetization
augmentation part 2.0504250 magnetization
Broyden mixing:
rms(total) = 0.32019E-02 rms(broyden)= 0.32011E-02
rms(prec ) = 0.47443E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8850
5.7296 2.6883 2.3276 1.7904 1.1223 1.1223 1.1029 1.1029 0.9320 0.9320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.41213529
-Hartree energ DENC = -3072.18244984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73288822
PAW double counting = 5820.26947106 -5758.77793796
entropy T*S EENTRO = 0.01776516
eigenvalues EBANDS = -566.35083557
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24381244 eV
energy without entropy = -91.26157760 energy(sigma->0) = -91.24973416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.1387085E-02 (-0.1777749E-04)
number of electron 50.0000029 magnetization
augmentation part 2.0507777 magnetization
Broyden mixing:
rms(total) = 0.14505E-02 rms(broyden)= 0.14497E-02
rms(prec ) = 0.23832E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9842
6.7183 3.0862 2.4632 2.0984 1.1652 1.1652 1.1164 0.9367 0.9367 1.0698
1.0698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.41213529
-Hartree energ DENC = -3072.16262418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72431201
PAW double counting = 5816.34103957 -5754.84879572
entropy T*S EENTRO = 0.01774098
eigenvalues EBANDS = -566.36415866
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24519953 eV
energy without entropy = -91.26294051 energy(sigma->0) = -91.25111319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.6221969E-03 (-0.7829201E-05)
number of electron 50.0000029 magnetization
augmentation part 2.0513976 magnetization
Broyden mixing:
rms(total) = 0.11680E-02 rms(broyden)= 0.11672E-02
rms(prec ) = 0.16222E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0654
7.1769 3.6275 2.5923 2.2877 1.6887 1.0913 1.0913 1.1362 1.1362 0.9258
1.0157 1.0157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.41213529
-Hartree energ DENC = -3072.07221641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71759696
PAW double counting = 5814.19941078 -5752.70588963
entropy T*S EENTRO = 0.01773457
eigenvalues EBANDS = -566.44974448
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24582173 eV
energy without entropy = -91.26355630 energy(sigma->0) = -91.25173325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 599
total energy-change (2. order) :-0.3254846E-03 (-0.4324803E-05)
number of electron 50.0000029 magnetization
augmentation part 2.0511471 magnetization
Broyden mixing:
rms(total) = 0.53252E-03 rms(broyden)= 0.53205E-03
rms(prec ) = 0.69138E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0773
7.5195 4.1703 2.6841 2.3680 1.8272 1.0610 1.0610 1.1576 1.1576 1.0623
1.0623 0.9167 0.9574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.41213529
-Hartree energ DENC = -3072.07998225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71885864
PAW double counting = 5815.22825641 -5753.73535092
entropy T*S EENTRO = 0.01774094
eigenvalues EBANDS = -566.44295651
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24614721 eV
energy without entropy = -91.26388815 energy(sigma->0) = -91.25206086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.6062490E-04 (-0.4768569E-06)
number of electron 50.0000029 magnetization
augmentation part 2.0510860 magnetization
Broyden mixing:
rms(total) = 0.27441E-03 rms(broyden)= 0.27436E-03
rms(prec ) = 0.38363E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0688
7.6838 4.2714 2.5097 2.4555 2.0946 1.1013 1.1013 1.1686 1.1686 1.2615
1.2615 1.0168 0.9341 0.9341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.41213529
-Hartree energ DENC = -3072.07500949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71879244
PAW double counting = 5815.63244707 -5754.13947522
entropy T*S EENTRO = 0.01773520
eigenvalues EBANDS = -566.44798432
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24620783 eV
energy without entropy = -91.26394304 energy(sigma->0) = -91.25211957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 430
total energy-change (2. order) :-0.3832935E-04 (-0.7253703E-06)
number of electron 50.0000029 magnetization
augmentation part 2.0510271 magnetization
Broyden mixing:
rms(total) = 0.27753E-03 rms(broyden)= 0.27723E-03
rms(prec ) = 0.36243E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0769
7.8351 4.6201 2.6390 2.6390 1.8732 1.8732 1.0920 1.0920 1.1791 1.1791
1.1618 1.1618 0.9494 0.9494 0.9086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.41213529
-Hartree energ DENC = -3072.07494959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71901939
PAW double counting = 5815.76363236 -5754.27065381
entropy T*S EENTRO = 0.01773200
eigenvalues EBANDS = -566.44831299
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24624616 eV
energy without entropy = -91.26397817 energy(sigma->0) = -91.25215683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1064253E-04 (-0.1584931E-06)
number of electron 50.0000029 magnetization
augmentation part 2.0510510 magnetization
Broyden mixing:
rms(total) = 0.16895E-03 rms(broyden)= 0.16893E-03
rms(prec ) = 0.21635E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0616
7.9546 4.9248 2.8155 2.8155 1.9568 1.9568 1.1167 1.1167 1.1558 1.1558
1.1122 1.1122 0.9846 0.9846 0.9292 0.8938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.41213529
-Hartree energ DENC = -3072.06853702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71857504
PAW double counting = 5815.61332988 -5754.12026607
entropy T*S EENTRO = 0.01773625
eigenvalues EBANDS = -566.45438137
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24625681 eV
energy without entropy = -91.26399306 energy(sigma->0) = -91.25216889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 444
total energy-change (2. order) :-0.2672251E-05 (-0.1001834E-06)
number of electron 50.0000029 magnetization
augmentation part 2.0510510 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.41213529
-Hartree energ DENC = -3072.06912371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71860169
PAW double counting = 5815.65968196 -5754.16663813
entropy T*S EENTRO = 0.01773663
eigenvalues EBANDS = -566.45380441
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24625948 eV
energy without entropy = -91.26399611 energy(sigma->0) = -91.25217169
--------------------------------------------------------------------------------------------------------
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 -79.7293 2 -79.7115 3 -79.6906 4 -79.6847 5 -93.1114
6 -93.2522 7 -93.1841 8 -93.1428 9 -39.6637 10 -39.5997
11 -39.7106 12 -39.7209 13 -39.7948 14 -39.7508 15 -40.5711
16 -39.6883 17 -39.6731 18 -40.5800
E-fermi : -5.7536 XC(G=0): -2.5809 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3298 2.00000
2 -23.8008 2.00000
3 -23.7344 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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total augmentation occupancy for first ion, spin component: 1
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0.002 0.001 0.055 -0.084 0.431 0.016 -0.024 0.083
------------------------ 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 337.33078 1114.74304 -347.66381 -58.72318 -125.92442 -709.52109
Hartree 986.40385 1597.91037 487.75873 -45.70926 -83.11569 -461.50016
E(xc) -204.32187 -203.93133 -204.68903 0.06532 -0.16807 -0.64106
Local -1898.40818 -3274.65271 -729.54493 106.70729 203.19328 1147.02523
n-local 15.33267 14.85508 14.80682 -1.21991 0.62011 1.15327
augment 7.33751 7.02926 7.88476 0.07938 0.09512 0.72163
Kinetic 745.07422 733.48115 760.78348 -0.94339 5.61453 22.42375
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7179664 -3.0320843 -3.1309209 0.2562454 0.3148578 -0.3384336
in kB -5.9568416 -4.8579367 -5.0162905 0.4105505 0.5044580 -0.5422307
external PRESSURE = -5.2770229 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
-----------------------------------------------------------------------------------------------
-.327E+02 0.172E+03 0.662E+02 0.316E+02 -.181E+03 -.759E+02 0.156E+01 0.874E+01 0.961E+01 0.147E-03 -.152E-03 0.996E-05
-.187E+03 -.671E+02 0.114E+03 0.203E+03 0.729E+02 -.124E+03 -.161E+02 -.619E+01 0.103E+02 0.113E-03 0.433E-04 -.131E-03
0.965E+02 0.644E+02 -.214E+03 -.983E+02 -.722E+02 0.238E+03 0.187E+01 0.773E+01 -.241E+02 -.244E-03 -.704E-04 0.351E-03
0.125E+03 -.118E+03 0.763E+02 -.140E+03 0.116E+03 -.917E+02 0.152E+02 0.226E+01 0.155E+02 -.122E-03 0.138E-03 -.148E-03
0.103E+03 0.152E+03 -.133E+02 -.105E+03 -.155E+03 0.129E+02 0.220E+01 0.278E+01 0.434E+00 -.331E-03 0.505E-04 0.388E-03
-.166E+03 0.901E+02 0.338E+02 0.169E+03 -.926E+02 -.342E+02 -.302E+01 0.265E+01 0.328E+00 0.271E-03 0.306E-04 -.462E-04
0.100E+03 -.111E+03 -.129E+03 -.101E+03 0.113E+03 0.131E+03 0.820E+00 -.189E+01 -.175E+01 -.290E-04 -.194E-03 0.169E-03
-.518E+02 -.162E+03 0.713E+02 0.521E+02 0.165E+03 -.714E+02 -.388E+00 -.366E+01 0.125E+00 -.644E-04 0.107E-03 -.174E-04
0.599E+01 0.427E+02 -.288E+02 -.577E+01 -.453E+02 0.307E+02 -.206E+00 0.265E+01 -.182E+01 -.281E-04 -.706E-04 0.504E-04
0.438E+02 0.192E+02 0.291E+02 -.462E+02 -.194E+02 -.311E+02 0.234E+01 0.174E+00 0.212E+01 -.562E-04 -.115E-04 0.180E-05
-.276E+02 0.271E+02 0.398E+02 0.286E+02 -.285E+02 -.425E+02 -.103E+01 0.150E+01 0.264E+01 0.400E-04 -.354E-04 -.549E-04
-.422E+02 0.149E+02 -.286E+02 0.441E+02 -.152E+02 0.309E+02 -.201E+01 0.515E+00 -.232E+01 0.576E-04 -.293E-05 0.420E-04
0.490E+02 -.198E+02 -.124E+02 -.521E+02 0.206E+02 0.124E+02 0.310E+01 -.815E+00 -.287E-01 -.354E-04 0.488E-05 0.455E-04
-.117E+02 -.299E+02 -.452E+02 0.133E+02 0.314E+02 0.474E+02 -.167E+01 -.161E+01 -.213E+01 0.587E-05 0.437E-04 0.730E-04
-.156E+01 -.183E+02 0.133E+02 0.362E+01 0.224E+02 -.157E+02 -.204E+01 -.400E+01 0.235E+01 0.139E-04 -.331E-05 0.336E-04
0.616E+01 -.292E+02 0.465E+02 -.689E+01 0.304E+02 -.493E+02 0.949E+00 -.131E+01 0.276E+01 -.671E-07 0.458E-04 -.548E-04
-.293E+02 -.403E+02 -.190E+02 0.308E+02 0.424E+02 0.209E+02 -.151E+01 -.208E+01 -.188E+01 -.124E-04 0.551E-04 0.189E-04
0.179E+02 0.168E+01 -.917E+01 -.201E+02 -.567E+01 0.115E+02 0.207E+01 0.397E+01 -.236E+01 0.289E-04 0.326E-04 0.264E-04
-----------------------------------------------------------------------------------------------
-.208E+01 -.114E+02 -.985E+01 -.426E-13 -.125E-12 0.142E-13 0.208E+01 0.114E+02 0.982E+01 -.244E-03 0.110E-04 0.758E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70341 2.41211 4.92298 0.382704 -0.024354 -0.057632
5.98617 4.66698 4.18381 0.032318 -0.364146 0.077326
3.05968 3.48332 6.82071 0.039036 -0.014127 -0.027688
3.54007 5.45477 5.07983 -0.045691 0.091460 0.213817
3.32609 2.22507 5.78090 -0.169575 -0.065234 0.065199
6.16435 3.05139 4.51579 -0.254612 0.143618 -0.039131
2.90785 5.10313 6.56989 0.191499 0.173770 -0.211715
4.96143 5.93956 4.39060 -0.158100 -0.030358 0.000409
3.42306 1.00328 6.61528 0.013769 -0.018642 0.025148
2.21713 2.14411 4.78972 -0.027540 -0.016497 0.042214
6.64305 2.36009 3.29088 -0.022473 0.061742 -0.028724
7.12944 2.82238 5.64017 -0.121041 0.195593 -0.085412
1.47080 5.48299 6.58299 0.013040 -0.011143 -0.020148
3.69634 5.85864 7.58691 -0.074668 -0.111975 0.079033
3.48490 8.92725 4.91289 0.017347 0.034762 -0.026805
4.54680 6.54152 3.09494 0.219581 -0.089323 -0.049973
5.65838 6.91169 5.27107 0.010294 0.061880 0.037152
3.18191 8.33690 5.26121 -0.045890 -0.017027 0.006932
-----------------------------------------------------------------------------------
total drift: -0.001334 0.022692 -0.022220
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2462594789 eV
energy without entropy= -91.2639961113 energy(sigma->0) = -91.25217169
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.232 2.984 0.004 4.220
2 1.236 2.965 0.005 4.206
3 1.241 2.960 0.006 4.207
4 1.239 2.962 0.005 4.207
5 0.673 0.958 0.307 1.938
6 0.669 0.942 0.297 1.909
7 0.675 0.956 0.298 1.930
8 0.674 0.953 0.301 1.928
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.151
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.152
17 0.153 0.001 0.000 0.153
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.69 1.22 26.08
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.939
User time (sec): 158.063
System time (sec): 0.876
Elapsed time (sec): 159.126
Maximum memory used (kb): 888868.
Average memory used (kb): N/A
Minor page faults: 165017
Major page faults: 0
Voluntary context switches: 2424