./iterations/neb0_image01_iter283_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 09:42:55
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 0.461 0.260 0.481- 6 1.63 5 1.64
2 0.551 0.479 0.351- 6 1.64 8 1.65
3 0.323 0.367 0.688- 7 1.65 5 1.65
4 0.276 0.627 0.616- 18 0.97 7 1.65
5 0.327 0.247 0.574- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.593 0.340 0.427- 11 1.49 12 1.49 1 1.63 2 1.64
7 0.254 0.510 0.731- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.541 0.643 0.359- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.334 0.116 0.645- 5 1.49
10 0.207 0.256 0.486- 5 1.49
11 0.660 0.252 0.327- 6 1.49
12 0.683 0.372 0.542- 6 1.49
13 0.107 0.493 0.743- 7 1.49
14 0.319 0.551 0.859- 7 1.49
15 0.410 0.686 0.302- 8 1.49
16 0.653 0.705 0.282- 8 1.49
17 0.550 0.690 0.501- 8 1.50
18 0.359 0.678 0.618- 4 0.97
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)
0.461128370 0.260241170 0.480624860
0.551360740 0.479446720 0.351353760
0.322788050 0.366766650 0.687687840
0.276069590 0.627172750 0.615889120
0.326992340 0.247186980 0.574379750
0.593395380 0.339854390 0.427071770
0.254146130 0.510206350 0.730696730
0.541060830 0.643485580 0.358759190
0.334410890 0.116331630 0.644815650
0.207092300 0.255805770 0.486222600
0.660311660 0.252340170 0.327338450
0.682526710 0.372168230 0.542322960
0.106806970 0.493040800 0.742659270
0.318748620 0.550576820 0.858566790
0.410341030 0.685786330 0.301852360
0.653283710 0.704614570 0.281503240
0.550442950 0.689786220 0.501431010
0.359179640 0.677706480 0.617882530
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)
0.46112837 0.26024117 0.48062486
0.55136074 0.47944672 0.35135376
0.32278805 0.36676665 0.68768784
0.27606959 0.62717275 0.61588912
0.32699234 0.24718698 0.57437975
0.59339538 0.33985439 0.42707177
0.25414613 0.51020635 0.73069673
0.54106083 0.64348558 0.35875919
0.33441089 0.11633163 0.64481565
0.20709230 0.25580577 0.48622260
0.66031166 0.25234017 0.32733845
0.68252671 0.37216823 0.54232296
0.10680697 0.49304080 0.74265927
0.31874862 0.55057682 0.85856679
0.41034103 0.68578633 0.30185236
0.65328371 0.70461457 0.28150324
0.55044295 0.68978622 0.50143101
0.35917964 0.67770648 0.61788253
position of ions in cartesian coordinates (Angst):
4.61128370 2.60241170 4.80624860
5.51360740 4.79446720 3.51353760
3.22788050 3.66766650 6.87687840
2.76069590 6.27172750 6.15889120
3.26992340 2.47186980 5.74379750
5.93395380 3.39854390 4.27071770
2.54146130 5.10206350 7.30696730
5.41060830 6.43485580 3.58759190
3.34410890 1.16331630 6.44815650
2.07092300 2.55805770 4.86222600
6.60311660 2.52340170 3.27338450
6.82526710 3.72168230 5.42322960
1.06806970 4.93040800 7.42659270
3.18748620 5.50576820 8.58566790
4.10341030 6.85786330 3.01852360
6.53283710 7.04614570 2.81503240
5.50442950 6.89786220 5.01431010
3.59179640 6.77706480 6.17882530
--------------------------------------------------------------------------------------------------------
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 218272. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1522. 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 1353
Maximum index for augmentation-charges 4069 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3627049E+03 (-0.1432798E+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 = 844.29936467
-Hartree energ DENC = -2639.25139382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83223338
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00959549
eigenvalues EBANDS = -274.90975324
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.70486447 eV
energy without entropy = 362.69526898 energy(sigma->0) = 362.70166597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) :-0.3597046E+03 (-0.3474236E+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 = 844.29936467
-Hartree energ DENC = -2639.25139382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83223338
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145653
eigenvalues EBANDS = -634.60619710
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.00028164 eV
energy without entropy = 2.99882512 energy(sigma->0) = 2.99979613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.9859729E+02 (-0.9825873E+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 = 844.29936467
-Hartree energ DENC = -2639.25139382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83223338
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02139342
eigenvalues EBANDS = -733.22342272
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.59700709 eV
energy without entropy = -95.61840051 energy(sigma->0) = -95.60413823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4614041E+01 (-0.4601407E+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 = 844.29936467
-Hartree energ DENC = -2639.25139382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83223338
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03178296
eigenvalues EBANDS = -737.84785296
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21104779 eV
energy without entropy = -100.24283075 energy(sigma->0) = -100.22164211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8898821E-01 (-0.8894198E-01)
number of electron 50.0000163 magnetization
augmentation part 2.6698188 magnetization
Broyden mixing:
rms(total) = 0.22181E+01 rms(broyden)= 0.22171E+01
rms(prec ) = 0.27283E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.29936467
-Hartree energ DENC = -2639.25139382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83223338
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03134830
eigenvalues EBANDS = -737.93640651
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30003600 eV
energy without entropy = -100.33138430 energy(sigma->0) = -100.31048543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8604771E+01 (-0.3093334E+01)
number of electron 50.0000141 magnetization
augmentation part 2.1065081 magnetization
Broyden mixing:
rms(total) = 0.11671E+01 rms(broyden)= 0.11667E+01
rms(prec ) = 0.12996E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1658
1.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.29936467
-Hartree energ DENC = -2742.18487892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.59052757
PAW double counting = 3100.66438361 -3039.07244422
entropy T*S EENTRO = 0.01974841
eigenvalues EBANDS = -631.64711698
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69526467 eV
energy without entropy = -91.71501308 energy(sigma->0) = -91.70184747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8030539E+00 (-0.1848784E+00)
number of electron 50.0000137 magnetization
augmentation part 2.0196122 magnetization
Broyden mixing:
rms(total) = 0.48339E+00 rms(broyden)= 0.48333E+00
rms(prec ) = 0.58926E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2595
1.1430 1.3760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.29936467
-Hartree energ DENC = -2768.23915832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.66818350
PAW double counting = 4717.46865235 -4655.98332457
entropy T*S EENTRO = 0.01913982
eigenvalues EBANDS = -606.76021941
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89221078 eV
energy without entropy = -90.91135060 energy(sigma->0) = -90.89859072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3777366E+00 (-0.5513465E-01)
number of electron 50.0000138 magnetization
augmentation part 2.0431763 magnetization
Broyden mixing:
rms(total) = 0.16893E+00 rms(broyden)= 0.16892E+00
rms(prec ) = 0.22919E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
2.2092 1.0995 1.0995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.29936467
-Hartree energ DENC = -2783.05976268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.89690027
PAW double counting = 5422.72386736 -5361.23797194
entropy T*S EENTRO = 0.01906219
eigenvalues EBANDS = -592.79108522
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51447414 eV
energy without entropy = -90.53353634 energy(sigma->0) = -90.52082821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8581764E-01 (-0.1364420E-01)
number of electron 50.0000139 magnetization
augmentation part 2.0462624 magnetization
Broyden mixing:
rms(total) = 0.42731E-01 rms(broyden)= 0.42708E-01
rms(prec ) = 0.84664E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5194
2.3720 1.1073 1.1073 1.4910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.29936467
-Hartree energ DENC = -2799.12810154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93682242
PAW double counting = 5734.93924040 -5673.50918229
entropy T*S EENTRO = 0.01884222
eigenvalues EBANDS = -577.62079358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42865651 eV
energy without entropy = -90.44749872 energy(sigma->0) = -90.43493725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.5222788E-02 (-0.4529997E-02)
number of electron 50.0000138 magnetization
augmentation part 2.0352923 magnetization
Broyden mixing:
rms(total) = 0.31609E-01 rms(broyden)= 0.31595E-01
rms(prec ) = 0.53841E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5377
2.2761 2.2761 0.9079 1.1142 1.1142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.29936467
-Hartree energ DENC = -2807.75900213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30077126
PAW double counting = 5769.94661047 -5708.52977191
entropy T*S EENTRO = 0.01862527
eigenvalues EBANDS = -569.33518254
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42343372 eV
energy without entropy = -90.44205899 energy(sigma->0) = -90.42964214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3722604E-02 (-0.6477365E-03)
number of electron 50.0000138 magnetization
augmentation part 2.0373079 magnetization
Broyden mixing:
rms(total) = 0.14352E-01 rms(broyden)= 0.14351E-01
rms(prec ) = 0.32831E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5449
2.6773 1.9580 1.0727 1.1041 1.2285 1.2285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.29936467
-Hartree energ DENC = -2808.77623731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25584828
PAW double counting = 5719.23218775 -5657.78329740
entropy T*S EENTRO = 0.01838433
eigenvalues EBANDS = -568.30855784
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42715632 eV
energy without entropy = -90.44554065 energy(sigma->0) = -90.43328443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3526621E-02 (-0.7267510E-03)
number of electron 50.0000138 magnetization
augmentation part 2.0420866 magnetization
Broyden mixing:
rms(total) = 0.13092E-01 rms(broyden)= 0.13081E-01
rms(prec ) = 0.23321E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5170
2.6153 2.6153 0.9556 1.1259 1.1259 1.0903 1.0903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.29936467
-Hartree energ DENC = -2811.12182158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32236994
PAW double counting = 5715.68496776 -5654.22196418
entropy T*S EENTRO = 0.01812818
eigenvalues EBANDS = -566.04687893
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43068294 eV
energy without entropy = -90.44881113 energy(sigma->0) = -90.43672567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2712935E-02 (-0.1618975E-03)
number of electron 50.0000138 magnetization
augmentation part 2.0406476 magnetization
Broyden mixing:
rms(total) = 0.76156E-02 rms(broyden)= 0.76143E-02
rms(prec ) = 0.14634E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6539
3.3582 2.5859 2.0237 0.9255 1.0845 1.0845 1.0845 1.0845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.29936467
-Hartree energ DENC = -2812.04451156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31076584
PAW double counting = 5696.82406713 -5635.35899245
entropy T*S EENTRO = 0.01817219
eigenvalues EBANDS = -565.11741290
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43339588 eV
energy without entropy = -90.45156807 energy(sigma->0) = -90.43945328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3043371E-02 (-0.1291832E-03)
number of electron 50.0000138 magnetization
augmentation part 2.0394211 magnetization
Broyden mixing:
rms(total) = 0.58572E-02 rms(broyden)= 0.58544E-02
rms(prec ) = 0.92305E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7140
4.4138 2.4641 2.3648 1.1342 1.1342 1.0439 0.9010 0.9851 0.9851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.29936467
-Hartree energ DENC = -2813.44815970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34451368
PAW double counting = 5706.38623282 -5644.92171682
entropy T*S EENTRO = 0.01810707
eigenvalues EBANDS = -563.74993216
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43643925 eV
energy without entropy = -90.45454632 energy(sigma->0) = -90.44247494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2054649E-02 (-0.3838957E-04)
number of electron 50.0000138 magnetization
augmentation part 2.0383278 magnetization
Broyden mixing:
rms(total) = 0.44697E-02 rms(broyden)= 0.44684E-02
rms(prec ) = 0.66394E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7812
5.1836 2.6584 2.3578 1.4741 1.0687 1.0687 1.0712 1.0712 0.9294 0.9294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.29936467
-Hartree energ DENC = -2813.97941992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35981396
PAW double counting = 5712.09223831 -5650.63105433
entropy T*S EENTRO = 0.01803238
eigenvalues EBANDS = -563.23262016
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43849390 eV
energy without entropy = -90.45652628 energy(sigma->0) = -90.44450469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.1500373E-02 (-0.8101456E-04)
number of electron 50.0000138 magnetization
augmentation part 2.0403266 magnetization
Broyden mixing:
rms(total) = 0.36208E-02 rms(broyden)= 0.36166E-02
rms(prec ) = 0.49959E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8767
6.0128 3.0020 2.5908 1.8192 1.0179 1.0179 1.1381 1.1381 1.0957 0.9437
0.8676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.29936467
-Hartree energ DENC = -2813.88880868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34363008
PAW double counting = 5706.50113356 -5645.03532143
entropy T*S EENTRO = 0.01798963
eigenvalues EBANDS = -563.31313329
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43999427 eV
energy without entropy = -90.45798390 energy(sigma->0) = -90.44599081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.7148275E-03 (-0.1379346E-04)
number of electron 50.0000138 magnetization
augmentation part 2.0402536 magnetization
Broyden mixing:
rms(total) = 0.23858E-02 rms(broyden)= 0.23855E-02
rms(prec ) = 0.30434E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8519
6.4282 3.0064 2.4759 2.1240 1.0238 1.0238 1.1363 1.1363 1.0120 1.0120
0.8701 0.9745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.29936467
-Hartree energ DENC = -2813.95459999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34380608
PAW double counting = 5708.59114486 -5647.12568193
entropy T*S EENTRO = 0.01801369
eigenvalues EBANDS = -563.24790768
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44070910 eV
energy without entropy = -90.45872279 energy(sigma->0) = -90.44671366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2301702E-03 (-0.8043491E-05)
number of electron 50.0000138 magnetization
augmentation part 2.0400037 magnetization
Broyden mixing:
rms(total) = 0.89042E-03 rms(broyden)= 0.88907E-03
rms(prec ) = 0.12570E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9293
6.9238 3.4522 2.4511 2.4511 1.5881 1.0411 1.0411 1.1504 1.1504 1.0297
1.0297 0.8858 0.8858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.29936467
-Hartree energ DENC = -2813.91409801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34129823
PAW double counting = 5708.65802276 -5647.19234690
entropy T*S EENTRO = 0.01801595
eigenvalues EBANDS = -563.28634717
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44093927 eV
energy without entropy = -90.45895522 energy(sigma->0) = -90.44694459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 530
total energy-change (2. order) :-0.1856278E-03 (-0.3297134E-05)
number of electron 50.0000138 magnetization
augmentation part 2.0396694 magnetization
Broyden mixing:
rms(total) = 0.52679E-03 rms(broyden)= 0.52611E-03
rms(prec ) = 0.70936E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9352
7.3242 4.0331 2.6726 2.2233 1.7538 1.0214 1.0214 1.0964 1.0964 1.0874
1.0874 0.9681 0.8538 0.8538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.29936467
-Hartree energ DENC = -2813.93509313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34277654
PAW double counting = 5710.33891766 -5648.87376203
entropy T*S EENTRO = 0.01801127
eigenvalues EBANDS = -563.26649107
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44112490 eV
energy without entropy = -90.45913617 energy(sigma->0) = -90.44712865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3489543E-04 (-0.4737232E-06)
number of electron 50.0000138 magnetization
augmentation part 2.0396014 magnetization
Broyden mixing:
rms(total) = 0.66969E-03 rms(broyden)= 0.66960E-03
rms(prec ) = 0.83358E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9717
7.5267 4.1118 2.4767 2.2795 2.2795 1.5747 1.0494 1.0494 1.1878 1.1878
1.1005 1.1005 0.8858 0.8827 0.8827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.29936467
-Hartree energ DENC = -2813.93870030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34320469
PAW double counting = 5710.49511366 -5649.03007423
entropy T*S EENTRO = 0.01801379
eigenvalues EBANDS = -563.26323327
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44115979 eV
energy without entropy = -90.45917358 energy(sigma->0) = -90.44716439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.4734611E-04 (-0.9627283E-06)
number of electron 50.0000138 magnetization
augmentation part 2.0396333 magnetization
Broyden mixing:
rms(total) = 0.42581E-03 rms(broyden)= 0.42567E-03
rms(prec ) = 0.54383E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9781
7.6853 4.6203 2.8419 2.7456 2.0712 1.5716 1.0331 1.0331 1.1188 1.1188
1.1120 1.1120 0.9098 0.9098 0.8834 0.8834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.29936467
-Hartree energ DENC = -2813.92174814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34259516
PAW double counting = 5709.13891139 -5647.67389817
entropy T*S EENTRO = 0.01801198
eigenvalues EBANDS = -563.27959521
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44120714 eV
energy without entropy = -90.45921912 energy(sigma->0) = -90.44721113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5705159E-05 (-0.4860744E-06)
number of electron 50.0000138 magnetization
augmentation part 2.0396333 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.29936467
-Hartree energ DENC = -2813.91502510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34219310
PAW double counting = 5709.06328052 -5647.59812983
entropy T*S EENTRO = 0.01800717
eigenvalues EBANDS = -563.28605456
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44121284 eV
energy without entropy = -90.45922001 energy(sigma->0) = -90.44721523
--------------------------------------------------------------------------------------------------------
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 -79.6997 2 -79.6857 3 -79.6430 4 -79.6334 5 -93.1379
6 -93.1008 7 -92.9737 8 -92.8471 9 -39.6689 10 -39.6605
11 -39.6203 12 -39.6270 13 -39.6168 14 -39.6230 15 -39.7534
16 -39.7572 17 -39.8979 18 -43.9055
E-fermi : -5.8296 XC(G=0): -2.6583 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2027 2.00000
2 -24.0087 2.00000
3 -23.6581 2.00000
4 -23.3414 2.00000
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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0.001 0.000 0.058 -0.092 0.409 0.016 -0.026 0.077
------------------------ 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 -32.41772 865.20352 11.51153 -15.42110 -99.72405 -592.89784
Hartree 705.76927 1315.80131 792.35695 -35.99882 -57.56483 -426.84223
E(xc) -204.10345 -203.53303 -204.30814 0.13342 -0.08668 -0.31282
Local -1249.52386 -2737.81083 -1396.72517 61.51763 153.08989 1007.82896
n-local 17.07919 16.79402 15.66984 0.42312 -0.42836 -0.15182
augment 6.97809 6.59405 8.12706 -0.68307 0.23488 0.40448
Kinetic 745.42457 726.35488 762.55936 -9.95883 4.23053 11.90862
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2608538 -3.0630317 -3.2755055 0.0123407 -0.2486304 -0.0626481
in kB -5.2244660 -4.9075199 -5.2479406 0.0197720 -0.3983499 -0.1003734
external PRESSURE = -5.1266421 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
-----------------------------------------------------------------------------------------------
-.259E+02 0.160E+03 0.574E+02 0.258E+02 -.173E+03 -.652E+02 -.110E+00 0.134E+02 0.793E+01 -.229E-03 -.106E-02 0.940E-04
-.477E+02 -.338E+02 0.142E+03 0.415E+02 0.282E+02 -.159E+03 0.625E+01 0.548E+01 0.167E+02 0.558E-03 0.399E-03 -.793E-03
0.117E+02 0.665E+02 -.150E+03 0.779E+00 -.710E+02 0.164E+03 -.125E+02 0.432E+01 -.140E+02 -.456E-03 -.246E-03 0.114E-03
0.988E+02 -.154E+03 0.423E+02 -.129E+03 0.157E+03 -.654E+02 0.302E+02 -.242E+01 0.231E+02 -.120E-02 0.893E-03 -.243E-03
0.104E+03 0.137E+03 0.301E+00 -.107E+03 -.140E+03 -.642E+00 0.284E+01 0.250E+01 0.377E+00 -.439E-03 -.102E-02 -.263E-03
-.157E+03 0.654E+02 0.174E+02 0.160E+03 -.664E+02 -.168E+02 -.356E+01 0.108E+01 -.641E+00 0.542E-03 -.474E-03 0.136E-03
0.903E+02 -.389E+02 -.139E+03 -.917E+02 0.405E+02 0.142E+03 0.141E+01 -.168E+01 -.239E+01 -.525E-03 0.160E-02 -.358E-03
-.248E+02 -.145E+03 0.405E+02 0.244E+02 0.148E+03 -.408E+02 0.393E+00 -.303E+01 0.238E+00 -.313E-04 0.727E-03 -.101E-03
0.655E+01 0.450E+02 -.218E+02 -.640E+01 -.477E+02 0.233E+02 -.161E+00 0.280E+01 -.151E+01 -.676E-04 -.153E-03 0.227E-04
0.446E+02 0.139E+02 0.265E+02 -.471E+02 -.137E+02 -.284E+02 0.253E+01 -.176E+00 0.188E+01 -.839E-04 -.889E-04 0.427E-04
-.318E+02 0.305E+02 0.312E+02 0.332E+02 -.324E+02 -.333E+02 -.144E+01 0.188E+01 0.216E+01 0.899E-04 -.141E-03 -.624E-04
-.422E+02 -.723E+00 -.300E+02 0.441E+02 0.138E+01 0.324E+02 -.188E+01 -.666E+00 -.242E+01 0.159E-03 -.342E-04 0.117E-03
0.489E+02 0.158E+00 -.168E+02 -.520E+02 -.505E+00 0.171E+02 0.315E+01 0.351E+00 -.261E+00 -.718E-04 0.621E-04 0.155E-06
-.863E+01 -.157E+02 -.459E+02 0.998E+01 0.166E+02 0.487E+02 -.136E+01 -.848E+00 -.272E+01 -.975E-05 0.112E-03 0.743E-04
0.276E+02 -.244E+02 0.249E+02 -.304E+02 0.254E+02 -.261E+02 0.279E+01 -.882E+00 0.120E+01 -.138E-04 0.939E-04 -.335E-04
-.300E+02 -.258E+02 0.231E+02 0.323E+02 0.270E+02 -.247E+02 -.234E+01 -.127E+01 0.161E+01 0.107E-04 0.962E-04 -.429E-04
-.165E+02 -.290E+02 -.244E+02 0.167E+02 0.300E+02 0.272E+02 -.259E+00 -.929E+00 -.279E+01 -.718E-05 0.142E-03 0.654E-04
-.673E+02 -.666E+02 -.603E+01 0.742E+02 0.710E+02 0.596E+01 -.693E+01 -.442E+01 0.266E-01 -.812E-03 -.305E-03 0.270E-05
-----------------------------------------------------------------------------------------------
-.191E+02 -.155E+02 -.285E+02 0.000E+00 0.128E-12 0.586E-13 0.191E+02 0.155E+02 0.285E+02 -.259E-02 0.599E-03 -.123E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.61128 2.60241 4.80625 -0.145621 -0.067901 0.076067
5.51361 4.79447 3.51354 0.031224 -0.056839 0.022618
3.22788 3.66767 6.87688 -0.003983 -0.137047 -0.106236
2.76070 6.27173 6.15889 0.030199 0.076318 0.010323
3.26992 2.47187 5.74380 0.081329 0.083997 0.035379
5.93395 3.39854 4.27072 0.097727 0.065649 -0.079005
2.54146 5.10206 7.30697 -0.034343 0.007720 0.045914
5.41061 6.43486 3.58759 0.014814 0.017934 -0.009646
3.34411 1.16332 6.44816 -0.011344 0.036639 0.007245
2.07092 2.55806 4.86223 0.009348 0.003390 0.019369
6.60312 2.52340 3.27338 -0.012452 0.017649 0.023773
6.82527 3.72168 5.42323 -0.020744 -0.009102 0.002092
1.06807 4.93041 7.42659 0.046176 0.004015 -0.021970
3.18749 5.50577 8.58567 -0.011584 -0.018708 0.028404
4.10341 6.85786 3.01852 -0.009151 0.031777 -0.008753
6.53284 7.04615 2.81503 -0.027402 -0.009405 0.031019
5.50443 6.89786 5.01431 0.000901 0.002037 -0.033614
3.59180 6.77706 6.17883 -0.035093 -0.048122 -0.042979
-----------------------------------------------------------------------------------
total drift: -0.004259 0.013514 -0.000573
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4412128447 eV
energy without entropy= -90.4592200127 energy(sigma->0) = -90.44721523
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.982 0.004 4.220
2 1.234 2.974 0.005 4.213
3 1.237 2.969 0.005 4.211
4 1.246 2.944 0.010 4.200
5 0.670 0.953 0.304 1.927
6 0.670 0.958 0.311 1.939
7 0.675 0.962 0.299 1.936
8 0.687 0.976 0.205 1.868
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218272. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1522. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.658
User time (sec): 158.342
System time (sec): 1.316
Elapsed time (sec): 159.913
Maximum memory used (kb): 884728.
Average memory used (kb): N/A
Minor page faults: 172438
Major page faults: 0
Voluntary context switches: 4787