iterations/neb0_image06_iter130_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 02:32:41
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.470 0.228 0.488- 5 1.64 6 1.65
2 0.566 0.475 0.424- 6 1.62 8 1.64
3 0.319 0.354 0.673- 5 1.64 7 1.65
4 0.344 0.571 0.518- 7 1.65 8 1.71
5 0.329 0.225 0.573- 9 1.48 10 1.50 1 1.64 3 1.64
6 0.602 0.320 0.450- 11 1.49 12 1.50 2 1.62 1 1.65
7 0.291 0.516 0.664- 14 1.49 13 1.50 3 1.65 4 1.65
8 0.491 0.620 0.445- 16 1.50 17 1.51 2 1.64 4 1.71
9 0.330 0.103 0.657- 5 1.48
10 0.214 0.223 0.476- 5 1.50
11 0.657 0.263 0.323- 6 1.49
12 0.702 0.318 0.561- 6 1.50
13 0.143 0.536 0.681- 7 1.50
14 0.365 0.582 0.775- 7 1.49
15 0.386 0.804 0.479-
16 0.480 0.678 0.308- 8 1.50
17 0.590 0.699 0.528- 8 1.51
18 0.330 0.759 0.506-
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)
0.470128270 0.228495660 0.488446120
0.565687790 0.475292700 0.423947070
0.319474470 0.353929870 0.673488450
0.344172680 0.571478260 0.517821800
0.329014080 0.224501430 0.572562990
0.602199230 0.319733330 0.449749280
0.290507680 0.515782820 0.664121790
0.491435050 0.619886270 0.445487010
0.330485310 0.102711380 0.657214820
0.214266750 0.222993000 0.476244900
0.656542530 0.262755330 0.323185220
0.702243340 0.318242940 0.561149640
0.143103400 0.535588990 0.680934770
0.364841860 0.581702000 0.774908720
0.386364130 0.804124280 0.479426960
0.480449370 0.677802440 0.307927720
0.589512960 0.698735530 0.528165050
0.329657170 0.758761660 0.506275670
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)
0.47012827 0.22849566 0.48844612
0.56568779 0.47529270 0.42394707
0.31947447 0.35392987 0.67348845
0.34417268 0.57147826 0.51782180
0.32901408 0.22450143 0.57256299
0.60219923 0.31973333 0.44974928
0.29050768 0.51578282 0.66412179
0.49143505 0.61988627 0.44548701
0.33048531 0.10271138 0.65721482
0.21426675 0.22299300 0.47624490
0.65654253 0.26275533 0.32318522
0.70224334 0.31824294 0.56114964
0.14310340 0.53558899 0.68093477
0.36484186 0.58170200 0.77490872
0.38636413 0.80412428 0.47942696
0.48044937 0.67780244 0.30792772
0.58951296 0.69873553 0.52816505
0.32965717 0.75876166 0.50627567
position of ions in cartesian coordinates (Angst):
4.70128270 2.28495660 4.88446120
5.65687790 4.75292700 4.23947070
3.19474470 3.53929870 6.73488450
3.44172680 5.71478260 5.17821800
3.29014080 2.24501430 5.72562990
6.02199230 3.19733330 4.49749280
2.90507680 5.15782820 6.64121790
4.91435050 6.19886270 4.45487010
3.30485310 1.02711380 6.57214820
2.14266750 2.22993000 4.76244900
6.56542530 2.62755330 3.23185220
7.02243340 3.18242940 5.61149640
1.43103400 5.35588990 6.80934770
3.64841860 5.81702000 7.74908720
3.86364130 8.04124280 4.79426960
4.80449370 6.77802440 3.07927720
5.89512960 6.98735530 5.28165050
3.29657170 7.58761660 5.06275670
--------------------------------------------------------------------------------------------------------
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 4059 (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) : 0.3743793E+03 (-0.1430498E+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 = 1146.96722571
-Hartree energ DENC = -2938.67773951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50403597
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00620559
eigenvalues EBANDS = -267.13286665
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.37926791 eV
energy without entropy = 374.38547350 energy(sigma->0) = 374.38133644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) :-0.3705444E+03 (-0.3585964E+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 = 1146.96722571
-Hartree energ DENC = -2938.67773951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50403597
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00150027
eigenvalues EBANDS = -637.68497527
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.83486515 eV
energy without entropy = 3.83336489 energy(sigma->0) = 3.83436506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9952694E+02 (-0.9920745E+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 = 1146.96722571
-Hartree energ DENC = -2938.67773951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50403597
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01713795
eigenvalues EBANDS = -737.22755358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.69207547 eV
energy without entropy = -95.70921343 energy(sigma->0) = -95.69778813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4600005E+01 (-0.4585371E+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 = 1146.96722571
-Hartree energ DENC = -2938.67773951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50403597
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02155633
eigenvalues EBANDS = -741.83197666
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29208017 eV
energy without entropy = -100.31363650 energy(sigma->0) = -100.29926561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9314988E-01 (-0.9310494E-01)
number of electron 50.0000005 magnetization
augmentation part 2.6950603 magnetization
Broyden mixing:
rms(total) = 0.22481E+01 rms(broyden)= 0.22472E+01
rms(prec ) = 0.27496E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.96722571
-Hartree energ DENC = -2938.67773951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50403597
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02118453
eigenvalues EBANDS = -741.92475474
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.38523005 eV
energy without entropy = -100.40641458 energy(sigma->0) = -100.39229156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8526064E+01 (-0.3078748E+01)
number of electron 50.0000006 magnetization
augmentation part 2.1280452 magnetization
Broyden mixing:
rms(total) = 0.11729E+01 rms(broyden)= 0.11726E+01
rms(prec ) = 0.13030E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1847
1.1847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.96722571
-Hartree energ DENC = -3040.66767916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.19802159
PAW double counting = 3130.98247691 -3069.35313678
entropy T*S EENTRO = 0.02309413
eigenvalues EBANDS = -636.64431993
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.85916633 eV
energy without entropy = -91.88226046 energy(sigma->0) = -91.86686438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8019593E+00 (-0.1719077E+00)
number of electron 50.0000006 magnetization
augmentation part 2.0384282 magnetization
Broyden mixing:
rms(total) = 0.48056E+00 rms(broyden)= 0.48049E+00
rms(prec ) = 0.58560E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2674
1.1288 1.4060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.96722571
-Hartree energ DENC = -3067.41425178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.28715535
PAW double counting = 4800.86166373 -4739.34792984
entropy T*S EENTRO = 0.01936768
eigenvalues EBANDS = -611.06558904
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05720699 eV
energy without entropy = -91.07657468 energy(sigma->0) = -91.06366289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3767515E+00 (-0.5253416E-01)
number of electron 50.0000006 magnetization
augmentation part 2.0607361 magnetization
Broyden mixing:
rms(total) = 0.16753E+00 rms(broyden)= 0.16752E+00
rms(prec ) = 0.22956E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4698
2.1943 1.1075 1.1075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.96722571
-Hartree energ DENC = -3082.91278283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.51295409
PAW double counting = 5526.55963059 -5465.04367668
entropy T*S EENTRO = 0.01585832
eigenvalues EBANDS = -596.41481588
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68045548 eV
energy without entropy = -90.69631380 energy(sigma->0) = -90.68574159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9224026E-01 (-0.1336215E-01)
number of electron 50.0000006 magnetization
augmentation part 2.0615398 magnetization
Broyden mixing:
rms(total) = 0.42245E-01 rms(broyden)= 0.42224E-01
rms(prec ) = 0.87247E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5469
2.4025 1.0888 1.0888 1.6076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.96722571
-Hartree energ DENC = -3099.53200784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53615497
PAW double counting = 5830.32260706 -5768.86279565
entropy T*S EENTRO = 0.01409617
eigenvalues EBANDS = -580.66864685
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58821522 eV
energy without entropy = -90.60231139 energy(sigma->0) = -90.59291394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1007236E-01 (-0.4082953E-02)
number of electron 50.0000006 magnetization
augmentation part 2.0525218 magnetization
Broyden mixing:
rms(total) = 0.29186E-01 rms(broyden)= 0.29175E-01
rms(prec ) = 0.54147E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6543
2.5086 2.5086 0.9566 1.1488 1.1488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.96722571
-Hartree energ DENC = -3108.91821730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89864006
PAW double counting = 5841.38849199 -5779.93848351
entropy T*S EENTRO = 0.01338618
eigenvalues EBANDS = -571.62433718
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57814286 eV
energy without entropy = -90.59152904 energy(sigma->0) = -90.58260492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.4128595E-02 (-0.1071673E-02)
number of electron 50.0000006 magnetization
augmentation part 2.0586677 magnetization
Broyden mixing:
rms(total) = 0.15450E-01 rms(broyden)= 0.15443E-01
rms(prec ) = 0.30753E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5875
2.6636 2.1652 1.4154 0.9672 1.1569 1.1569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.96722571
-Hartree energ DENC = -3111.12098448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84232004
PAW double counting = 5756.47988762 -5694.98529226
entropy T*S EENTRO = 0.01314061
eigenvalues EBANDS = -569.41371988
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58227145 eV
energy without entropy = -90.59541206 energy(sigma->0) = -90.58665165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.2219943E-02 (-0.2065568E-03)
number of electron 50.0000006 magnetization
augmentation part 2.0579375 magnetization
Broyden mixing:
rms(total) = 0.10177E-01 rms(broyden)= 0.10177E-01
rms(prec ) = 0.20747E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7414
3.3940 2.5964 1.8550 0.9652 1.0994 1.1398 1.1398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.96722571
-Hartree energ DENC = -3113.53336441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93009670
PAW double counting = 5777.59352898 -5716.09960023
entropy T*S EENTRO = 0.01297994
eigenvalues EBANDS = -567.09050928
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58449139 eV
energy without entropy = -90.59747134 energy(sigma->0) = -90.58881804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.4438382E-02 (-0.1786261E-03)
number of electron 50.0000006 magnetization
augmentation part 2.0566060 magnetization
Broyden mixing:
rms(total) = 0.54473E-02 rms(broyden)= 0.54449E-02
rms(prec ) = 0.10397E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7297
3.7199 2.3530 2.3530 0.9426 1.1230 1.1230 1.1115 1.1115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.96722571
-Hartree energ DENC = -3115.47379062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94702138
PAW double counting = 5774.62012830 -5713.12047798
entropy T*S EENTRO = 0.01281561
eigenvalues EBANDS = -565.17700336
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58892978 eV
energy without entropy = -90.60174538 energy(sigma->0) = -90.59320165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2279040E-02 (-0.3657903E-04)
number of electron 50.0000006 magnetization
augmentation part 2.0565021 magnetization
Broyden mixing:
rms(total) = 0.31799E-02 rms(broyden)= 0.31789E-02
rms(prec ) = 0.67131E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8676
5.0369 2.5972 2.4162 0.9268 1.0870 1.1971 1.1971 1.1750 1.1750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.96722571
-Hartree energ DENC = -3116.04311128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95815205
PAW double counting = 5779.83868429 -5718.33965387
entropy T*S EENTRO = 0.01284082
eigenvalues EBANDS = -564.62049773
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59120882 eV
energy without entropy = -90.60404964 energy(sigma->0) = -90.59548909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2833101E-02 (-0.3784239E-04)
number of electron 50.0000006 magnetization
augmentation part 2.0558905 magnetization
Broyden mixing:
rms(total) = 0.28077E-02 rms(broyden)= 0.28066E-02
rms(prec ) = 0.43705E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8865
5.7141 2.7235 2.3556 1.7491 0.9589 0.9589 1.0917 1.0917 1.1109 1.1109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.96722571
-Hartree energ DENC = -3116.46568641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96247453
PAW double counting = 5783.62813038 -5722.13147926
entropy T*S EENTRO = 0.01289472
eigenvalues EBANDS = -564.20275278
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59404192 eV
energy without entropy = -90.60693664 energy(sigma->0) = -90.59834016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1212590E-02 (-0.1015576E-04)
number of electron 50.0000006 magnetization
augmentation part 2.0563092 magnetization
Broyden mixing:
rms(total) = 0.12813E-02 rms(broyden)= 0.12811E-02
rms(prec ) = 0.23617E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0309
6.7152 3.2601 2.5755 2.0040 1.1797 1.1797 1.1577 1.1577 1.2305 0.9399
0.9399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.96722571
-Hartree energ DENC = -3116.43186013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95367849
PAW double counting = 5779.86655894 -5718.36900768
entropy T*S EENTRO = 0.01288109
eigenvalues EBANDS = -564.22988212
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59525451 eV
energy without entropy = -90.60813559 energy(sigma->0) = -90.59954820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.8952007E-03 (-0.1259628E-04)
number of electron 50.0000006 magnetization
augmentation part 2.0567758 magnetization
Broyden mixing:
rms(total) = 0.12878E-02 rms(broyden)= 0.12869E-02
rms(prec ) = 0.17408E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9942
7.0709 3.4273 2.5856 2.1377 1.5100 1.1110 1.1110 1.1049 1.1049 0.9253
0.9206 0.9206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.96722571
-Hartree energ DENC = -3116.38028821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94877387
PAW double counting = 5779.37786939 -5717.87975061
entropy T*S EENTRO = 0.01285821
eigenvalues EBANDS = -564.27798925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59614971 eV
energy without entropy = -90.60900791 energy(sigma->0) = -90.60043578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.1938144E-03 (-0.2290627E-05)
number of electron 50.0000006 magnetization
augmentation part 2.0565532 magnetization
Broyden mixing:
rms(total) = 0.86182E-03 rms(broyden)= 0.86160E-03
rms(prec ) = 0.11378E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9866
7.3589 3.6056 2.5830 2.2214 1.5259 1.1278 1.1278 1.1089 1.1089 1.1079
1.1079 0.9212 0.9212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.96722571
-Hartree energ DENC = -3116.37620265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94919249
PAW double counting = 5779.49619999 -5717.99839926
entropy T*S EENTRO = 0.01286849
eigenvalues EBANDS = -564.28237949
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59634352 eV
energy without entropy = -90.60921201 energy(sigma->0) = -90.60063302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.9048978E-04 (-0.1873578E-05)
number of electron 50.0000006 magnetization
augmentation part 2.0564723 magnetization
Broyden mixing:
rms(total) = 0.53868E-03 rms(broyden)= 0.53825E-03
rms(prec ) = 0.71483E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9700
7.4889 3.7432 2.4045 2.4045 1.5354 0.9201 1.0301 1.0301 1.1328 1.1328
1.2571 1.2571 1.1216 1.1216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.96722571
-Hartree energ DENC = -3116.36383715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94873827
PAW double counting = 5779.49024467 -5717.99227101
entropy T*S EENTRO = 0.01289005
eigenvalues EBANDS = -564.29457573
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59643401 eV
energy without entropy = -90.60932406 energy(sigma->0) = -90.60073069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.5177011E-04 (-0.1319433E-05)
number of electron 50.0000006 magnetization
augmentation part 2.0564262 magnetization
Broyden mixing:
rms(total) = 0.48751E-03 rms(broyden)= 0.48722E-03
rms(prec ) = 0.63304E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0032
7.7297 4.4179 2.6749 2.5140 1.8101 1.1669 1.1669 1.1404 1.1404 1.1426
1.1426 1.1836 0.9617 0.9617 0.8951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.96722571
-Hartree energ DENC = -3116.35915875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94877002
PAW double counting = 5779.79020807 -5718.29245803
entropy T*S EENTRO = 0.01289406
eigenvalues EBANDS = -564.29911806
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59648578 eV
energy without entropy = -90.60937984 energy(sigma->0) = -90.60078380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.2367905E-04 (-0.5334601E-06)
number of electron 50.0000006 magnetization
augmentation part 2.0563995 magnetization
Broyden mixing:
rms(total) = 0.34542E-03 rms(broyden)= 0.34528E-03
rms(prec ) = 0.44481E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9521
7.7180 4.6177 2.6392 2.6392 1.8587 1.1715 1.1715 1.0640 1.0640 1.2638
1.1297 1.1297 0.9399 0.8965 0.9652 0.9652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.96722571
-Hartree energ DENC = -3116.35849247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94883650
PAW double counting = 5779.90864196 -5718.41088866
entropy T*S EENTRO = 0.01288543
eigenvalues EBANDS = -564.29986912
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59650946 eV
energy without entropy = -90.60939489 energy(sigma->0) = -90.60080460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.7523486E-05 (-0.2973054E-06)
number of electron 50.0000006 magnetization
augmentation part 2.0563995 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.96722571
-Hartree energ DENC = -3116.35502650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94863398
PAW double counting = 5779.74881958 -5718.25099268
entropy T*S EENTRO = 0.01287981
eigenvalues EBANDS = -564.30320808
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59651698 eV
energy without entropy = -90.60939680 energy(sigma->0) = -90.60081026
--------------------------------------------------------------------------------------------------------
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 -79.5583 2 -79.5102 3 -79.6489 4 -79.6737 5 -93.0607
6 -92.9626 7 -93.1961 8 -93.4050 9 -39.6013 10 -39.6091
11 -39.4650 12 -39.4464 13 -39.7530 14 -39.7535 15 -40.9138
16 -39.8617 17 -39.7907 18 -41.2344
E-fermi : -5.6148 XC(G=0): -2.5612 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2512 2.00000
2 -23.7198 2.00000
3 -23.6423 2.00000
4 -23.1006 2.00000
5 -14.2381 2.00000
6 -13.0775 2.00000
7 -12.9204 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.735 20.533 0.052 0.028 -0.007 -0.065 -0.036 0.009
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-0.022 0.028 0.012 -10.220 0.057 -0.016 12.621 -0.076
0.006 -0.007 -0.042 0.057 -10.321 0.056 -0.076 12.755
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total augmentation occupancy for first ion, spin component: 1
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0.141 0.133 2.266 -0.027 0.080 0.282 -0.017 0.057
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-0.008 -0.004 0.057 -0.078 0.414 0.016 -0.022 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 211.54791 1278.45876 -343.04153 -68.97364 -101.89040 -690.82724
Hartree 904.12831 1704.75181 507.48359 -56.76060 -71.21291 -457.93467
E(xc) -204.40020 -203.77761 -204.92059 -0.06235 -0.08315 -0.62017
Local -1692.04388 -3540.95452 -756.08285 126.80747 169.86382 1127.80744
n-local 13.88380 14.52927 15.10361 1.05406 0.06616 0.75983
augment 7.58933 6.91748 7.96792 -0.19406 0.09268 0.60697
Kinetic 746.39085 733.41071 761.66864 -4.55352 3.43591 21.00423
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.3708331 0.8689561 -4.2881452 -2.6826332 0.2721216 0.7963826
in kB -8.6050270 1.3922218 -6.8703690 -4.2980541 0.4359871 1.2759461
external PRESSURE = -4.6943914 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
-----------------------------------------------------------------------------------------------
-.427E+02 0.193E+03 0.704E+02 0.451E+02 -.210E+03 -.795E+02 -.228E+01 0.167E+02 0.908E+01 -.320E-03 -.801E-03 -.399E-04
-.157E+03 -.522E+02 0.122E+03 0.164E+03 0.559E+02 -.132E+03 -.712E+01 -.356E+01 0.928E+01 0.548E-03 0.447E-03 -.643E-03
0.752E+02 0.677E+02 -.205E+03 -.712E+02 -.739E+02 0.226E+03 -.406E+01 0.626E+01 -.212E+02 -.163E-03 0.116E-03 0.868E-03
0.134E+03 -.114E+03 0.613E+02 -.149E+03 0.115E+03 -.768E+02 0.147E+02 -.673E+00 0.156E+02 -.812E-03 0.433E-04 -.127E-03
0.116E+03 0.148E+03 -.703E+01 -.118E+03 -.150E+03 0.719E+01 0.202E+01 0.219E+01 -.198E+00 -.394E-03 -.352E-03 0.118E-03
-.169E+03 0.826E+02 0.399E+02 0.173E+03 -.828E+02 -.403E+02 -.319E+01 -.228E+00 0.510E+00 0.107E-03 0.758E-03 -.288E-03
0.104E+03 -.947E+02 -.138E+03 -.104E+03 0.957E+02 0.141E+03 0.823E+00 -.130E+01 -.286E+01 -.201E-03 0.359E-03 0.167E-03
-.577E+02 -.165E+03 0.620E+02 0.631E+02 0.166E+03 -.642E+02 -.562E+01 -.120E+01 0.246E+01 0.243E-03 -.303E-03 -.140E-03
0.960E+01 0.427E+02 -.281E+02 -.959E+01 -.454E+02 0.300E+02 -.496E-01 0.263E+01 -.184E+01 -.539E-04 -.193E-03 0.851E-04
0.445E+02 0.173E+02 0.281E+02 -.468E+02 -.173E+02 -.300E+02 0.238E+01 0.504E-01 0.201E+01 -.133E-03 -.330E-04 -.458E-04
-.299E+02 0.229E+02 0.417E+02 0.311E+02 -.241E+02 -.443E+02 -.114E+01 0.120E+01 0.270E+01 0.110E-03 -.650E-04 -.208E-03
-.453E+02 0.946E+01 -.287E+02 0.473E+02 -.962E+01 0.309E+02 -.208E+01 -.102E-01 -.230E+01 0.159E-03 0.436E-04 0.129E-03
0.498E+02 -.141E+02 -.173E+02 -.527E+02 0.146E+02 0.174E+02 0.309E+01 -.369E+00 -.406E+00 -.110E-03 0.170E-04 0.972E-04
-.107E+02 -.265E+02 -.479E+02 0.123E+02 0.279E+02 0.502E+02 -.157E+01 -.139E+01 -.238E+01 0.279E-05 0.109E-03 0.131E-03
-.649E+01 -.411E+02 0.106E+02 0.927E+01 0.447E+02 -.120E+02 -.328E+01 -.302E+01 0.158E+01 0.130E-04 0.144E-03 0.221E-04
-.254E+01 -.280E+02 0.473E+02 0.204E+01 0.292E+02 -.500E+02 0.129E+00 -.118E+01 0.294E+01 0.393E-04 0.994E-04 -.166E-03
-.368E+02 -.350E+02 -.185E+02 0.384E+02 0.366E+02 0.202E+02 -.210E+01 -.156E+01 -.163E+01 0.613E-04 0.105E-03 0.525E-04
0.311E+02 -.300E+02 -.432E+01 -.344E+02 0.281E+02 0.572E+01 0.371E+01 0.273E+01 -.172E+01 -.536E-04 0.671E-04 0.754E-04
-----------------------------------------------------------------------------------------------
0.563E+01 -.173E+02 -.116E+02 0.142E-12 0.284E-13 0.897E-13 -.563E+01 0.173E+02 0.116E+02 -.956E-03 0.562E-03 0.897E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70128 2.28496 4.88446 0.108400 0.135772 -0.048016
5.65688 4.75293 4.23947 0.115091 0.169320 -0.287424
3.19474 3.53930 6.73488 -0.093988 0.045565 0.076565
3.44173 5.71478 5.17822 0.513305 -0.012613 -0.032409
3.29014 2.24501 5.72563 0.113657 -0.140613 -0.043468
6.02199 3.19733 4.49749 0.158519 -0.433347 0.019634
2.90508 5.15783 6.64122 0.041792 -0.226912 -0.047563
4.91435 6.19886 4.45487 -0.177764 -0.937767 0.244623
3.30485 1.02711 6.57215 -0.044120 -0.048306 0.023146
2.14267 2.22993 4.76245 0.117724 0.049844 0.080117
6.56543 2.62755 3.23185 0.017415 -0.002368 0.095680
7.02243 3.18243 5.61150 -0.098024 -0.173055 -0.057031
1.43103 5.35589 6.80935 0.161290 0.133401 -0.237714
3.64842 5.81702 7.74909 0.038108 0.031342 -0.015890
3.86364 8.04124 4.79427 -0.511182 0.543791 0.170390
4.80449 6.77802 3.07928 -0.365956 -0.008858 0.313329
5.89513 6.98736 5.28165 -0.525046 -0.004790 0.063660
3.29657 7.58762 5.06276 0.430778 0.879597 -0.317628
-----------------------------------------------------------------------------------
total drift: -0.000052 -0.008202 0.016733
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.5965169842 eV
energy without entropy= -90.6093967973 energy(sigma->0) = -90.60081026
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.971 0.005 4.212
2 1.232 2.996 0.004 4.232
3 1.239 2.968 0.006 4.213
4 1.240 2.949 0.005 4.194
5 0.672 0.957 0.305 1.935
6 0.670 0.958 0.315 1.943
7 0.673 0.953 0.299 1.925
8 0.669 0.917 0.284 1.870
9 0.153 0.001 0.000 0.154
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.151 0.001 0.000 0.151
14 0.152 0.001 0.000 0.153
15 0.159 0.001 0.000 0.160
16 0.150 0.001 0.000 0.151
17 0.149 0.001 0.000 0.150
18 0.149 0.002 0.000 0.151
--------------------------------------------------
tot 9.15 15.68 1.22 26.05
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): 158.155
User time (sec): 157.288
System time (sec): 0.868
Elapsed time (sec): 158.319
Maximum memory used (kb): 884172.
Average memory used (kb): N/A
Minor page faults: 169369
Major page faults: 0
Voluntary context switches: 2318