iterations/neb0_image06_iter237_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 07:33:36
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 0.475 0.231 0.490- 6 1.64 5 1.64
2 0.578 0.481 0.484- 6 1.63 8 1.63
3 0.290 0.352 0.650- 7 1.64 5 1.64
4 0.329 0.578 0.503- 7 1.67 8 1.73
5 0.329 0.217 0.565- 9 1.47 10 1.48 1 1.64 3 1.64
6 0.608 0.322 0.462- 12 1.48 11 1.48 2 1.63 1 1.64
7 0.284 0.515 0.651- 14 1.49 13 1.50 3 1.64 4 1.67
8 0.490 0.614 0.449- 16 1.48 17 1.51 2 1.63 4 1.73
9 0.335 0.107 0.663- 5 1.47
10 0.227 0.190 0.461- 5 1.48
11 0.650 0.306 0.321- 6 1.48
12 0.713 0.289 0.560- 6 1.48
13 0.146 0.546 0.700- 7 1.50
14 0.384 0.575 0.743- 7 1.49
15 0.389 0.812 0.525-
16 0.472 0.644 0.305- 8 1.48
17 0.590 0.717 0.495- 8 1.51
18 0.322 0.777 0.505-
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)
0.474728250 0.231125250 0.489956310
0.577764440 0.481056390 0.484456760
0.289661180 0.351623090 0.650288860
0.329378520 0.577674290 0.502881250
0.329305900 0.217155770 0.564846810
0.607753080 0.322265050 0.461881040
0.283914000 0.515246830 0.650634250
0.489696840 0.613889190 0.448508030
0.334974240 0.107378810 0.662681790
0.226985850 0.190453760 0.461434180
0.650021560 0.305556730 0.320855190
0.713123540 0.289163560 0.559982020
0.145916480 0.546062740 0.699727730
0.383803950 0.574694070 0.743198030
0.388736590 0.811563000 0.524655480
0.472069080 0.643957790 0.304652020
0.590367220 0.716690700 0.494961310
0.321885240 0.776960940 0.505457110
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)
0.47472825 0.23112525 0.48995631
0.57776444 0.48105639 0.48445676
0.28966118 0.35162309 0.65028886
0.32937852 0.57767429 0.50288125
0.32930590 0.21715577 0.56484681
0.60775308 0.32226505 0.46188104
0.28391400 0.51524683 0.65063425
0.48969684 0.61388919 0.44850803
0.33497424 0.10737881 0.66268179
0.22698585 0.19045376 0.46143418
0.65002156 0.30555673 0.32085519
0.71312354 0.28916356 0.55998202
0.14591648 0.54606274 0.69972773
0.38380395 0.57469407 0.74319803
0.38873659 0.81156300 0.52465548
0.47206908 0.64395779 0.30465202
0.59036722 0.71669070 0.49496131
0.32188524 0.77696094 0.50545711
position of ions in cartesian coordinates (Angst):
4.74728250 2.31125250 4.89956310
5.77764440 4.81056390 4.84456760
2.89661180 3.51623090 6.50288860
3.29378520 5.77674290 5.02881250
3.29305900 2.17155770 5.64846810
6.07753080 3.22265050 4.61881040
2.83914000 5.15246830 6.50634250
4.89696840 6.13889190 4.48508030
3.34974240 1.07378810 6.62681790
2.26985850 1.90453760 4.61434180
6.50021560 3.05556730 3.20855190
7.13123540 2.89163560 5.59982020
1.45916480 5.46062740 6.99727730
3.83803950 5.74694070 7.43198030
3.88736590 8.11563000 5.24655480
4.72069080 6.43957790 3.04652020
5.90367220 7.16690700 4.94961310
3.21885240 7.76960940 5.05457110
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1350
Maximum index for augmentation-charges 4061 (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 : 640
total energy-change (2. order) : 0.3704727E+03 (-0.1435287E+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 = 1147.36207272
-Hartree energ DENC = -2939.23784650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.44164984
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00999236
eigenvalues EBANDS = -270.80797756
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.47272413 eV
energy without entropy = 370.48271649 energy(sigma->0) = 370.47605491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3665007E+03 (-0.3543896E+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 = 1147.36207272
-Hartree energ DENC = -2939.23784650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.44164984
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00484332
eigenvalues EBANDS = -637.32353114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.97200623 eV
energy without entropy = 3.96716290 energy(sigma->0) = 3.97039179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9940330E+02 (-0.9903359E+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 = 1147.36207272
-Hartree energ DENC = -2939.23784650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.44164984
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01940021
eigenvalues EBANDS = -736.74139264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.43129839 eV
energy without entropy = -95.45069859 energy(sigma->0) = -95.43776512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4745055E+01 (-0.4730304E+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 = 1147.36207272
-Hartree energ DENC = -2939.23784650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.44164984
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02900049
eigenvalues EBANDS = -741.49604840
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.17635387 eV
energy without entropy = -100.20535435 energy(sigma->0) = -100.18602070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9851024E-01 (-0.9845613E-01)
number of electron 50.0000124 magnetization
augmentation part 2.6834089 magnetization
Broyden mixing:
rms(total) = 0.22511E+01 rms(broyden)= 0.22502E+01
rms(prec ) = 0.27526E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.36207272
-Hartree energ DENC = -2939.23784650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.44164984
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02857496
eigenvalues EBANDS = -741.59413312
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27486411 eV
energy without entropy = -100.30343907 energy(sigma->0) = -100.28438910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8540950E+01 (-0.3006632E+01)
number of electron 50.0000103 magnetization
augmentation part 2.1167594 magnetization
Broyden mixing:
rms(total) = 0.11798E+01 rms(broyden)= 0.11795E+01
rms(prec ) = 0.13114E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1908
1.1908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.36207272
-Hartree energ DENC = -3040.12881296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.14635417
PAW double counting = 3132.87687040 -3071.23024332
entropy T*S EENTRO = 0.01837669
eigenvalues EBANDS = -637.41368340
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.73391450 eV
energy without entropy = -91.75229119 energy(sigma->0) = -91.74004007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8340321E+00 (-0.1748227E+00)
number of electron 50.0000101 magnetization
augmentation part 2.0267264 magnetization
Broyden mixing:
rms(total) = 0.48055E+00 rms(broyden)= 0.48048E+00
rms(prec ) = 0.58552E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2708
1.1221 1.4194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.36207272
-Hartree energ DENC = -3066.57700662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.25943885
PAW double counting = 4818.88629507 -4757.35589738
entropy T*S EENTRO = 0.01580660
eigenvalues EBANDS = -612.12574282
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89988239 eV
energy without entropy = -90.91568899 energy(sigma->0) = -90.90515125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3752338E+00 (-0.5707047E-01)
number of electron 50.0000102 magnetization
augmentation part 2.0499821 magnetization
Broyden mixing:
rms(total) = 0.16561E+00 rms(broyden)= 0.16560E+00
rms(prec ) = 0.22637E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4649
2.1792 1.1078 1.1078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.36207272
-Hartree energ DENC = -3081.91123110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.49347021
PAW double counting = 5550.94935386 -5489.41434225
entropy T*S EENTRO = 0.01431561
eigenvalues EBANDS = -597.65343878
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.52464854 eV
energy without entropy = -90.53896414 energy(sigma->0) = -90.52942041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8720425E-01 (-0.1288061E-01)
number of electron 50.0000102 magnetization
augmentation part 2.0506244 magnetization
Broyden mixing:
rms(total) = 0.43071E-01 rms(broyden)= 0.43048E-01
rms(prec ) = 0.87044E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5185
2.3787 1.0890 1.0890 1.5173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.36207272
-Hartree energ DENC = -3098.18758991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49707618
PAW double counting = 5846.08992557 -5784.61144067
entropy T*S EENTRO = 0.01409569
eigenvalues EBANDS = -582.23673506
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43744429 eV
energy without entropy = -90.45153998 energy(sigma->0) = -90.44214285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9999257E-02 (-0.3473087E-02)
number of electron 50.0000102 magnetization
augmentation part 2.0421373 magnetization
Broyden mixing:
rms(total) = 0.28525E-01 rms(broyden)= 0.28516E-01
rms(prec ) = 0.54691E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6466
2.4892 2.4892 0.9565 1.1491 1.1491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.36207272
-Hartree energ DENC = -3106.91151454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84237792
PAW double counting = 5867.74756453 -5806.28029164
entropy T*S EENTRO = 0.01425461
eigenvalues EBANDS = -573.83705983
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42744504 eV
energy without entropy = -90.44169964 energy(sigma->0) = -90.43219657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.3961937E-02 (-0.9712105E-03)
number of electron 50.0000102 magnetization
augmentation part 2.0480907 magnetization
Broyden mixing:
rms(total) = 0.15203E-01 rms(broyden)= 0.15195E-01
rms(prec ) = 0.31278E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5748
2.6870 1.9902 1.4398 0.9941 1.1688 1.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.36207272
-Hartree energ DENC = -3109.77858670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81733974
PAW double counting = 5789.48277215 -5727.97455565
entropy T*S EENTRO = 0.01432624
eigenvalues EBANDS = -570.98992666
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43140697 eV
energy without entropy = -90.44573322 energy(sigma->0) = -90.43618239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2322583E-02 (-0.3010964E-03)
number of electron 50.0000102 magnetization
augmentation part 2.0451256 magnetization
Broyden mixing:
rms(total) = 0.84230E-02 rms(broyden)= 0.84194E-02
rms(prec ) = 0.20397E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6932
3.2762 2.4898 1.9021 1.1107 1.1107 0.9814 0.9814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.36207272
-Hartree energ DENC = -3112.44129219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92240528
PAW double counting = 5816.13275075 -5754.62938573
entropy T*S EENTRO = 0.01431094
eigenvalues EBANDS = -568.42974252
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43372956 eV
energy without entropy = -90.44804050 energy(sigma->0) = -90.43849987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 622
total energy-change (2. order) :-0.3913915E-02 (-0.1958213E-03)
number of electron 50.0000102 magnetization
augmentation part 2.0469166 magnetization
Broyden mixing:
rms(total) = 0.76029E-02 rms(broyden)= 0.76008E-02
rms(prec ) = 0.12649E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6966
3.4891 2.3630 2.3630 0.9366 1.1195 1.1195 1.0909 1.0909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.36207272
-Hartree energ DENC = -3114.01824994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90949155
PAW double counting = 5795.54471854 -5734.02667155
entropy T*S EENTRO = 0.01432473
eigenvalues EBANDS = -566.85848072
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43764347 eV
energy without entropy = -90.45196820 energy(sigma->0) = -90.44241838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.2977506E-02 (-0.9304194E-04)
number of electron 50.0000102 magnetization
augmentation part 2.0457438 magnetization
Broyden mixing:
rms(total) = 0.33460E-02 rms(broyden)= 0.33419E-02
rms(prec ) = 0.67636E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8356
5.0883 2.6562 2.2203 1.2579 0.9148 1.1146 1.1146 1.0767 1.0767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.36207272
-Hartree energ DENC = -3114.90394075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93128634
PAW double counting = 5805.75476285 -5744.24130459
entropy T*S EENTRO = 0.01434282
eigenvalues EBANDS = -565.99299156
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44062098 eV
energy without entropy = -90.45496380 energy(sigma->0) = -90.44540192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.2201007E-02 (-0.3490806E-04)
number of electron 50.0000102 magnetization
augmentation part 2.0452624 magnetization
Broyden mixing:
rms(total) = 0.38174E-02 rms(broyden)= 0.38166E-02
rms(prec ) = 0.55863E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8987
5.9460 2.7220 2.3223 1.8194 1.1041 1.1041 0.9324 0.9324 1.0520 1.0520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.36207272
-Hartree energ DENC = -3115.25902879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93208594
PAW double counting = 5808.25425001 -5746.74176602
entropy T*S EENTRO = 0.01434129
eigenvalues EBANDS = -565.63992833
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44282198 eV
energy without entropy = -90.45716328 energy(sigma->0) = -90.44760242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 722
total energy-change (2. order) :-0.1551275E-02 (-0.3223554E-04)
number of electron 50.0000102 magnetization
augmentation part 2.0453432 magnetization
Broyden mixing:
rms(total) = 0.19441E-02 rms(broyden)= 0.19421E-02
rms(prec ) = 0.29680E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9964
6.7038 3.1495 2.5799 1.9602 1.0783 1.0783 1.2967 1.1368 1.1368 0.9518
0.8880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.36207272
-Hartree energ DENC = -3115.32121236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92855904
PAW double counting = 5808.16342167 -5746.65114433
entropy T*S EENTRO = 0.01433153
eigenvalues EBANDS = -565.57555273
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44437326 eV
energy without entropy = -90.45870479 energy(sigma->0) = -90.44915044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.8258919E-03 (-0.1338732E-04)
number of electron 50.0000102 magnetization
augmentation part 2.0459273 magnetization
Broyden mixing:
rms(total) = 0.13480E-02 rms(broyden)= 0.13470E-02
rms(prec ) = 0.17398E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9892
7.1208 3.5088 2.5877 2.0024 1.5423 1.0110 1.0110 1.1312 1.1312 0.9316
0.9461 0.9461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.36207272
-Hartree energ DENC = -3115.20316157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92056679
PAW double counting = 5806.25762883 -5744.74420347
entropy T*S EENTRO = 0.01432534
eigenvalues EBANDS = -565.68757898
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44519915 eV
energy without entropy = -90.45952449 energy(sigma->0) = -90.44997426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.2133266E-03 (-0.1932840E-05)
number of electron 50.0000102 magnetization
augmentation part 2.0459306 magnetization
Broyden mixing:
rms(total) = 0.95971E-03 rms(broyden)= 0.95962E-03
rms(prec ) = 0.12336E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0780
7.5267 4.0596 2.6192 2.6192 1.7266 1.0769 1.0769 1.1568 1.1568 1.0779
1.0779 0.9194 0.9194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.36207272
-Hartree energ DENC = -3115.19261222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92010897
PAW double counting = 5806.22860297 -5744.71526159
entropy T*S EENTRO = 0.01432404
eigenvalues EBANDS = -565.69779856
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44541248 eV
energy without entropy = -90.45973652 energy(sigma->0) = -90.45018716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 513
total energy-change (2. order) :-0.1603373E-03 (-0.2803257E-05)
number of electron 50.0000102 magnetization
augmentation part 2.0457334 magnetization
Broyden mixing:
rms(total) = 0.24212E-03 rms(broyden)= 0.24157E-03
rms(prec ) = 0.34932E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0737
7.6672 4.4412 2.5877 2.5877 1.7277 1.7277 1.0618 1.0618 1.1483 1.1483
0.9193 0.9193 1.0169 1.0169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.36207272
-Hartree energ DENC = -3115.18033120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91985900
PAW double counting = 5806.38405322 -5744.87086268
entropy T*S EENTRO = 0.01432630
eigenvalues EBANDS = -565.70984136
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44557281 eV
energy without entropy = -90.45989911 energy(sigma->0) = -90.45034825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2543876E-04 (-0.5154819E-06)
number of electron 50.0000102 magnetization
augmentation part 2.0457252 magnetization
Broyden mixing:
rms(total) = 0.28995E-03 rms(broyden)= 0.28981E-03
rms(prec ) = 0.36221E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0580
7.8064 4.6689 2.6135 2.3528 2.3528 1.6092 1.0778 1.0778 1.1684 1.1684
1.0803 1.0803 0.9007 0.9561 0.9561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.36207272
-Hartree energ DENC = -3115.18473394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92021267
PAW double counting = 5806.78741579 -5745.27420299
entropy T*S EENTRO = 0.01432577
eigenvalues EBANDS = -565.70583947
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44559825 eV
energy without entropy = -90.45992403 energy(sigma->0) = -90.45037351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 407
total energy-change (2. order) :-0.1319161E-04 (-0.1528396E-06)
number of electron 50.0000102 magnetization
augmentation part 2.0457356 magnetization
Broyden mixing:
rms(total) = 0.19407E-03 rms(broyden)= 0.19406E-03
rms(prec ) = 0.24402E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0529
7.9254 4.8855 2.7692 2.7692 1.8293 1.8293 1.0600 1.0600 1.2162 1.2162
1.1762 1.1762 1.0500 1.0500 0.8824 0.9514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.36207272
-Hartree energ DENC = -3115.18737736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92039356
PAW double counting = 5806.64539219 -5745.13218484
entropy T*S EENTRO = 0.01432507
eigenvalues EBANDS = -565.70338399
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44561145 eV
energy without entropy = -90.45993652 energy(sigma->0) = -90.45038647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.5075669E-05 (-0.9723345E-07)
number of electron 50.0000102 magnetization
augmentation part 2.0457356 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.36207272
-Hartree energ DENC = -3115.18388575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92016540
PAW double counting = 5806.40612430 -5744.89289050
entropy T*S EENTRO = 0.01432461
eigenvalues EBANDS = -565.70667849
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44561652 eV
energy without entropy = -90.45994113 energy(sigma->0) = -90.45039139
--------------------------------------------------------------------------------------------------------
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 -79.7499 2 -79.7053 3 -79.7311 4 -79.5411 5 -93.1051
6 -93.0787 7 -93.1408 8 -93.3630 9 -39.6637 10 -39.6733
11 -39.6950 12 -39.6717 13 -39.7641 14 -39.5693 15 -40.5468
16 -39.7478 17 -39.6815 18 -40.7293
E-fermi : -5.6896 XC(G=0): -2.5614 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3204 2.00000
2 -23.8286 2.00000
3 -23.6958 2.00000
4 -23.1599 2.00000
5 -14.2266 2.00000
6 -13.1902 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.775 20.584 0.047 0.028 -0.006 -0.059 -0.036 0.008
-0.037 0.047 -10.264 0.011 -0.047 12.681 -0.014 0.063
-0.022 0.028 0.011 -10.252 0.051 -0.014 12.664 -0.069
0.005 -0.006 -0.047 0.051 -10.365 0.063 -0.069 12.816
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total augmentation occupancy for first ion, spin component: 1
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0.131 0.120 2.278 -0.028 0.100 0.286 -0.016 0.066
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-0.007 -0.003 0.066 -0.069 0.425 0.019 -0.019 0.081
------------------------ 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 442.88729 1288.57242 -584.09979 -41.44216 -89.40274 -574.40909
Hartree 1077.90490 1722.48525 314.80102 -37.67837 -62.18321 -381.12392
E(xc) -204.29805 -203.87018 -205.06681 -0.02955 0.03673 -0.45524
Local -2093.32952 -3569.95428 -325.64411 79.41736 151.49050 940.43172
n-local 15.65014 14.53100 15.48263 1.71767 -1.57280 0.34497
augment 7.16991 6.92083 7.97637 -0.21579 0.17048 0.48947
Kinetic 740.27468 735.52898 766.49824 -4.40584 2.15510 16.19911
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.2075930 1.7470749 -2.5193896 -2.6366852 0.6940680 1.4770262
in kB -9.9456648 2.7991237 -4.0365089 -4.2244373 1.1120200 2.3664579
external PRESSURE = -3.7276833 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
-----------------------------------------------------------------------------------------------
-.494E+02 0.187E+03 0.752E+02 0.514E+02 -.202E+03 -.843E+02 -.206E+01 0.150E+02 0.908E+01 0.183E-03 -.371E-03 -.867E-04
-.187E+03 -.661E+02 0.373E+01 0.200E+03 0.720E+02 0.832E+01 -.127E+02 -.599E+01 -.121E+02 -.811E-04 0.189E-03 -.862E-04
0.128E+03 0.696E+02 -.168E+03 -.135E+03 -.758E+02 0.185E+03 0.717E+01 0.616E+01 -.169E+02 -.219E-03 0.981E-04 0.503E-03
0.148E+03 -.117E+03 0.962E+02 -.165E+03 0.122E+03 -.115E+03 0.175E+02 -.528E+01 0.190E+02 0.428E-03 0.120E-03 0.339E-03
0.986E+02 0.154E+03 -.621E+01 -.101E+03 -.157E+03 0.647E+01 0.238E+01 0.318E+01 -.207E+00 -.494E-04 -.164E-03 0.112E-03
-.168E+03 0.799E+02 0.585E+02 0.172E+03 -.799E+02 -.592E+02 -.297E+01 -.360E-01 0.709E+00 0.727E-04 -.149E-03 -.541E-04
0.960E+02 -.916E+02 -.138E+03 -.952E+02 0.935E+02 0.142E+03 -.600E+00 -.166E+01 -.339E+01 -.454E-04 -.595E-04 0.451E-03
-.515E+02 -.154E+03 0.841E+02 0.566E+02 0.155E+03 -.887E+02 -.570E+01 -.106E+01 0.460E+01 0.172E-03 0.265E-03 -.116E-03
0.706E+01 0.410E+02 -.323E+02 -.688E+01 -.437E+02 0.347E+02 -.111E+00 0.243E+01 -.219E+01 -.906E-05 -.646E-04 0.373E-04
0.400E+02 0.227E+02 0.311E+02 -.423E+02 -.233E+02 -.335E+02 0.223E+01 0.600E+00 0.225E+01 -.168E-04 -.407E-04 -.111E-04
-.273E+02 0.133E+02 0.479E+02 0.282E+02 -.138E+02 -.511E+02 -.917E+00 0.322E+00 0.306E+01 0.207E-04 -.254E-04 -.544E-04
-.451E+02 0.177E+02 -.246E+02 0.475E+02 -.185E+02 0.268E+02 -.231E+01 0.684E+00 -.217E+01 0.306E-04 -.140E-04 0.246E-04
0.454E+02 -.171E+02 -.254E+02 -.482E+02 0.179E+02 0.261E+02 0.288E+01 -.575E+00 -.112E+01 -.162E-05 -.571E-05 0.780E-04
-.168E+02 -.250E+02 -.491E+02 0.190E+02 0.262E+02 0.513E+02 -.211E+01 -.130E+01 -.195E+01 -.545E-05 0.260E-04 0.751E-04
-.124E+02 -.357E+02 -.763E+01 0.157E+02 0.383E+02 0.873E+01 -.397E+01 -.220E+01 -.126E+01 0.339E-04 0.701E-04 0.152E-04
-.179E+01 -.212E+02 0.521E+02 0.127E+01 0.217E+02 -.554E+02 0.354E+00 -.705E+00 0.313E+01 0.297E-04 0.537E-04 -.503E-04
-.349E+02 -.393E+02 -.542E+01 0.363E+02 0.413E+02 0.665E+01 -.217E+01 -.196E+01 -.806E+00 -.425E-04 0.483E-04 -.193E-04
0.307E+02 -.275E+02 0.687E+01 -.343E+02 0.262E+02 -.782E+01 0.420E+01 0.213E+01 0.112E+01 0.470E-04 0.104E-03 0.217E-04
-----------------------------------------------------------------------------------------------
-.102E+01 -.981E+01 -.781E+00 -.711E-14 0.355E-13 0.417E-13 0.103E+01 0.979E+01 0.781E+00 0.548E-03 0.793E-04 0.118E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74728 2.31125 4.89956 -0.070373 -0.065050 -0.018867
5.77764 4.81056 4.84457 -0.014322 -0.113794 -0.076788
2.89661 3.51623 6.50289 0.106387 -0.068374 -0.086717
3.29379 5.77674 5.02881 0.923750 -0.266602 -0.066055
3.29306 2.17156 5.64847 0.020024 0.002566 0.050925
6.07753 3.22265 4.61881 0.095256 0.007356 -0.021765
2.83914 5.15247 6.50634 0.256929 0.176324 0.070831
4.89697 6.13889 4.48508 -0.605347 -0.249492 0.050072
3.34974 1.07379 6.62682 0.069974 -0.230814 0.149143
2.26986 1.90454 4.61434 -0.102399 0.033111 -0.138829
6.50022 3.05557 3.20855 0.031985 -0.199363 -0.087691
7.13124 2.89164 5.59982 0.136629 -0.190909 0.044444
1.45916 5.46063 6.99728 0.100819 0.222562 -0.441545
3.83804 5.74694 7.43198 0.045449 -0.156472 0.295897
3.88737 8.11563 5.24655 -0.672540 0.370257 -0.159079
4.72069 6.43958 3.04652 -0.163786 -0.175596 -0.156814
5.90367 7.16691 4.94961 -0.792731 0.077086 0.424961
3.21885 7.76961 5.05457 0.634297 0.827203 0.167878
-----------------------------------------------------------------------------------
total drift: 0.012691 -0.013993 0.000483
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4456165208 eV
energy without entropy= -90.4599411296 energy(sigma->0) = -90.45039139
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.979 0.005 4.219
2 1.237 2.984 0.005 4.226
3 1.237 2.976 0.005 4.218
4 1.246 2.924 0.006 4.176
5 0.674 0.963 0.310 1.947
6 0.675 0.969 0.317 1.960
7 0.672 0.955 0.299 1.927
8 0.671 0.922 0.277 1.870
9 0.154 0.001 0.000 0.155
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.154
12 0.154 0.001 0.000 0.154
13 0.150 0.001 0.000 0.151
14 0.153 0.001 0.000 0.154
15 0.156 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.149 0.001 0.000 0.149
18 0.150 0.001 0.000 0.152
--------------------------------------------------
tot 9.17 15.68 1.22 26.08
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.532
User time (sec): 156.340
System time (sec): 1.192
Elapsed time (sec): 157.820
Maximum memory used (kb): 889392.
Average memory used (kb): N/A
Minor page faults: 160575
Major page faults: 0
Voluntary context switches: 3327