iterations/neb0_image06_iter160_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 03:57:06
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.231 0.485- 5 1.64 6 1.65
2 0.569 0.473 0.443- 6 1.62 8 1.62
3 0.305 0.354 0.662- 5 1.64 7 1.65
4 0.332 0.573 0.509- 7 1.67 8 1.71
5 0.332 0.222 0.568- 10 1.48 9 1.49 3 1.64 1 1.64
6 0.609 0.316 0.452- 11 1.50 12 1.50 2 1.62 1 1.65
7 0.283 0.517 0.658- 14 1.48 13 1.49 3 1.65 4 1.67
8 0.486 0.612 0.446- 17 1.49 16 1.49 2 1.62 4 1.71
9 0.336 0.106 0.661- 5 1.49
10 0.225 0.209 0.466- 5 1.48
11 0.663 0.281 0.316- 6 1.50
12 0.708 0.298 0.564- 6 1.50
13 0.141 0.540 0.699- 7 1.49
14 0.373 0.585 0.755- 7 1.48
15 0.394 0.819 0.512- 18 0.77
16 0.471 0.657 0.304- 8 1.49
17 0.579 0.701 0.520- 8 1.49
18 0.330 0.778 0.511- 15 0.77
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)
0.472445790 0.230727730 0.484611470
0.569205870 0.472640050 0.442710030
0.304964680 0.354073540 0.661897490
0.332123330 0.572905280 0.509206030
0.331658200 0.222126190 0.568346630
0.609217430 0.316369410 0.451525740
0.283009270 0.517361900 0.658414800
0.486186920 0.612031670 0.445680100
0.336374960 0.105791740 0.660764990
0.225394080 0.209304920 0.465918680
0.662976150 0.281020590 0.316437910
0.707702730 0.298358160 0.563824440
0.140853330 0.540048550 0.698741590
0.373444710 0.585239230 0.754613270
0.394431200 0.818646130 0.512444940
0.471424750 0.657077950 0.304384580
0.578931530 0.701031700 0.520487200
0.329741030 0.777763110 0.511048130
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)
0.47244579 0.23072773 0.48461147
0.56920587 0.47264005 0.44271003
0.30496468 0.35407354 0.66189749
0.33212333 0.57290528 0.50920603
0.33165820 0.22212619 0.56834663
0.60921743 0.31636941 0.45152574
0.28300927 0.51736190 0.65841480
0.48618692 0.61203167 0.44568010
0.33637496 0.10579174 0.66076499
0.22539408 0.20930492 0.46591868
0.66297615 0.28102059 0.31643791
0.70770273 0.29835816 0.56382444
0.14085333 0.54004855 0.69874159
0.37344471 0.58523923 0.75461327
0.39443120 0.81864613 0.51244494
0.47142475 0.65707795 0.30438458
0.57893153 0.70103170 0.52048720
0.32974103 0.77776311 0.51104813
position of ions in cartesian coordinates (Angst):
4.72445790 2.30727730 4.84611470
5.69205870 4.72640050 4.42710030
3.04964680 3.54073540 6.61897490
3.32123330 5.72905280 5.09206030
3.31658200 2.22126190 5.68346630
6.09217430 3.16369410 4.51525740
2.83009270 5.17361900 6.58414800
4.86186920 6.12031670 4.45680100
3.36374960 1.05791740 6.60764990
2.25394080 2.09304920 4.65918680
6.62976150 2.81020590 3.16437910
7.07702730 2.98358160 5.63824440
1.40853330 5.40048550 6.98741590
3.73444710 5.85239230 7.54613270
3.94431200 8.18646130 5.12444940
4.71424750 6.57077950 3.04384580
5.78931530 7.01031700 5.20487200
3.29741030 7.77763110 5.11048130
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 : 640
total energy-change (2. order) : 0.3710801E+03 (-0.1434267E+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 = 1142.72648349
-Hartree energ DENC = -2934.08020965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41771031
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.02071266
eigenvalues EBANDS = -270.68795471
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.08013478 eV
energy without entropy = 371.10084743 energy(sigma->0) = 371.08703900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3674655E+03 (-0.3557971E+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 = 1142.72648349
-Hartree energ DENC = -2934.08020965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41771031
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00459071
eigenvalues EBANDS = -638.17877682
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.61461603 eV
energy without entropy = 3.61002532 energy(sigma->0) = 3.61308579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) :-0.9967939E+02 (-0.9934918E+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 = 1142.72648349
-Hartree energ DENC = -2934.08020965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41771031
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01565864
eigenvalues EBANDS = -737.86923029
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.06476950 eV
energy without entropy = -96.08042815 energy(sigma->0) = -96.06998905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4465814E+01 (-0.4453386E+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 = 1142.72648349
-Hartree energ DENC = -2934.08020965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41771031
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02124465
eigenvalues EBANDS = -742.34063076
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.53058397 eV
energy without entropy = -100.55182862 energy(sigma->0) = -100.53766552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8722534E-01 (-0.8717889E-01)
number of electron 50.0000002 magnetization
augmentation part 2.6991098 magnetization
Broyden mixing:
rms(total) = 0.22612E+01 rms(broyden)= 0.22603E+01
rms(prec ) = 0.27640E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.72648349
-Hartree energ DENC = -2934.08020965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41771031
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02094846
eigenvalues EBANDS = -742.42755992
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.61780931 eV
energy without entropy = -100.63875778 energy(sigma->0) = -100.62479213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 711
total energy-change (2. order) : 0.8610438E+01 (-0.3086544E+01)
number of electron 50.0000003 magnetization
augmentation part 2.1335035 magnetization
Broyden mixing:
rms(total) = 0.11841E+01 rms(broyden)= 0.11837E+01
rms(prec ) = 0.13150E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1870
1.1870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.72648349
-Hartree energ DENC = -3036.39458058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.14902603
PAW double counting = 3142.06469863 -3080.44623233
entropy T*S EENTRO = 0.02122748
eigenvalues EBANDS = -636.76314539
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.00737148 eV
energy without entropy = -92.02859896 energy(sigma->0) = -92.01444731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8249290E+00 (-0.1736031E+00)
number of electron 50.0000003 magnetization
augmentation part 2.0429293 magnetization
Broyden mixing:
rms(total) = 0.48124E+00 rms(broyden)= 0.48117E+00
rms(prec ) = 0.58676E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2643
1.1210 1.4077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.72648349
-Hartree energ DENC = -3063.36019921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.26821806
PAW double counting = 4840.23160252 -4778.73991261
entropy T*S EENTRO = 0.01810693
eigenvalues EBANDS = -610.96189290
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.18244252 eV
energy without entropy = -91.20054945 energy(sigma->0) = -91.18847816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3781706E+00 (-0.5323021E-01)
number of electron 50.0000003 magnetization
augmentation part 2.0638233 magnetization
Broyden mixing:
rms(total) = 0.17023E+00 rms(broyden)= 0.17021E+00
rms(prec ) = 0.23201E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4689
2.1879 1.1095 1.1095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.72648349
-Hartree energ DENC = -3078.94367073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.50153282
PAW double counting = 5567.90512647 -5506.41586902
entropy T*S EENTRO = 0.01563605
eigenvalues EBANDS = -596.22866217
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.80427189 eV
energy without entropy = -90.81990794 energy(sigma->0) = -90.80948391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9274392E-01 (-0.1346311E-01)
number of electron 50.0000002 magnetization
augmentation part 2.0650662 magnetization
Broyden mixing:
rms(total) = 0.42574E-01 rms(broyden)= 0.42551E-01
rms(prec ) = 0.87681E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5144
2.3663 1.0876 1.0876 1.5161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.72648349
-Hartree energ DENC = -3095.57121996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52663692
PAW double counting = 5871.32793089 -5809.89425803
entropy T*S EENTRO = 0.01492371
eigenvalues EBANDS = -580.47717618
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71152797 eV
energy without entropy = -90.72645168 energy(sigma->0) = -90.71650254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.1027553E-01 (-0.3367269E-02)
number of electron 50.0000002 magnetization
augmentation part 2.0571894 magnetization
Broyden mixing:
rms(total) = 0.27699E-01 rms(broyden)= 0.27690E-01
rms(prec ) = 0.54641E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6475
2.4996 2.4996 0.9484 1.1448 1.1448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.72648349
-Hartree energ DENC = -3104.30060337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86402166
PAW double counting = 5881.80290354 -5820.37914267
entropy T*S EENTRO = 0.01509565
eigenvalues EBANDS = -572.06516193
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.70125244 eV
energy without entropy = -90.71634809 energy(sigma->0) = -90.70628432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.3667176E-02 (-0.8535729E-03)
number of electron 50.0000002 magnetization
augmentation part 2.0617576 magnetization
Broyden mixing:
rms(total) = 0.13926E-01 rms(broyden)= 0.13919E-01
rms(prec ) = 0.30330E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5826
2.6444 2.1442 1.3820 0.9842 1.1705 1.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.72648349
-Hartree energ DENC = -3107.49017165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85507533
PAW double counting = 5806.13063744 -5744.66715583
entropy T*S EENTRO = 0.01511783
eigenvalues EBANDS = -568.91005743
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.70491962 eV
energy without entropy = -90.72003745 energy(sigma->0) = -90.70995890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2790875E-02 (-0.1982374E-03)
number of electron 50.0000002 magnetization
augmentation part 2.0602216 magnetization
Broyden mixing:
rms(total) = 0.82073E-02 rms(broyden)= 0.82061E-02
rms(prec ) = 0.19669E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7388
3.4704 2.4592 2.0554 1.1240 1.1240 0.9692 0.9692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.72648349
-Hartree energ DENC = -3109.97160260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93894029
PAW double counting = 5823.56349344 -5762.10022141
entropy T*S EENTRO = 0.01495798
eigenvalues EBANDS = -566.51491288
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.70771049 eV
energy without entropy = -90.72266847 energy(sigma->0) = -90.71269649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.4086406E-02 (-0.1795846E-03)
number of electron 50.0000002 magnetization
augmentation part 2.0613032 magnetization
Broyden mixing:
rms(total) = 0.71524E-02 rms(broyden)= 0.71505E-02
rms(prec ) = 0.12027E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7228
3.5998 2.5468 2.0434 0.9244 1.1169 1.1169 1.2172 1.2172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.72648349
-Hartree energ DENC = -3111.70142383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94058264
PAW double counting = 5813.18859842 -5751.71444061
entropy T*S EENTRO = 0.01490172
eigenvalues EBANDS = -564.80164992
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71179690 eV
energy without entropy = -90.72669862 energy(sigma->0) = -90.71676414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) :-0.3728645E-02 (-0.1695051E-03)
number of electron 50.0000002 magnetization
augmentation part 2.0598347 magnetization
Broyden mixing:
rms(total) = 0.56780E-02 rms(broyden)= 0.56739E-02
rms(prec ) = 0.86555E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8242
5.0689 2.6568 2.2079 1.2837 1.1251 1.1251 0.9085 1.0211 1.0211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.72648349
-Hartree energ DENC = -3112.48399937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95251700
PAW double counting = 5819.61697188 -5758.14770810
entropy T*S EENTRO = 0.01514040
eigenvalues EBANDS = -564.03008204
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71552554 eV
energy without entropy = -90.73066595 energy(sigma->0) = -90.72057235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1354979E-02 (-0.3705052E-04)
number of electron 50.0000002 magnetization
augmentation part 2.0595351 magnetization
Broyden mixing:
rms(total) = 0.45158E-02 rms(broyden)= 0.45152E-02
rms(prec ) = 0.63792E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8663
5.6788 2.7418 2.3993 1.6909 1.0991 1.0991 0.9726 0.9726 1.0047 1.0047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.72648349
-Hartree energ DENC = -3112.74676110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95599363
PAW double counting = 5822.76055325 -5761.29162605
entropy T*S EENTRO = 0.01507704
eigenvalues EBANDS = -563.77175198
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71688052 eV
energy without entropy = -90.73195756 energy(sigma->0) = -90.72190620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 719
total energy-change (2. order) :-0.1507406E-02 (-0.5180665E-04)
number of electron 50.0000002 magnetization
augmentation part 2.0597869 magnetization
Broyden mixing:
rms(total) = 0.21861E-02 rms(broyden)= 0.21830E-02
rms(prec ) = 0.32394E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9631
6.7258 3.0484 2.5432 2.0260 1.1454 1.1454 1.0384 1.0384 0.9023 0.9905
0.9905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.72648349
-Hartree energ DENC = -3112.82427423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95385231
PAW double counting = 5822.52640693 -5761.05750804
entropy T*S EENTRO = 0.01498981
eigenvalues EBANDS = -563.69348939
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71838793 eV
energy without entropy = -90.73337774 energy(sigma->0) = -90.72338453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.7490483E-03 (-0.1201224E-04)
number of electron 50.0000002 magnetization
augmentation part 2.0602996 magnetization
Broyden mixing:
rms(total) = 0.14711E-02 rms(broyden)= 0.14704E-02
rms(prec ) = 0.19921E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9943
7.1383 3.4519 2.5357 2.1477 1.4853 1.1410 1.1410 1.0327 1.0327 0.9107
0.9573 0.9573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.72648349
-Hartree energ DENC = -3112.69656073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94524164
PAW double counting = 5820.01291181 -5758.54287493
entropy T*S EENTRO = 0.01500609
eigenvalues EBANDS = -563.81449553
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71913698 eV
energy without entropy = -90.73414306 energy(sigma->0) = -90.72413901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 591
total energy-change (2. order) :-0.3374520E-03 (-0.3694774E-05)
number of electron 50.0000002 magnetization
augmentation part 2.0604308 magnetization
Broyden mixing:
rms(total) = 0.10852E-02 rms(broyden)= 0.10850E-02
rms(prec ) = 0.14066E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0433
7.4008 4.1329 2.6343 2.4035 1.8229 0.9956 0.9956 1.1366 1.1366 1.0269
1.0269 0.9255 0.9255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.72648349
-Hartree energ DENC = -3112.65495757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94307671
PAW double counting = 5819.80182868 -5758.33126109
entropy T*S EENTRO = 0.01501413
eigenvalues EBANDS = -563.85480998
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71947443 eV
energy without entropy = -90.73448856 energy(sigma->0) = -90.72447914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1280239E-03 (-0.2488422E-05)
number of electron 50.0000002 magnetization
augmentation part 2.0602680 magnetization
Broyden mixing:
rms(total) = 0.37365E-03 rms(broyden)= 0.37297E-03
rms(prec ) = 0.50730E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0246
7.5964 4.1840 2.5334 2.5334 1.8439 0.9939 0.9939 1.2403 1.2403 1.1168
1.1168 1.0984 0.9568 0.8961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.72648349
-Hartree energ DENC = -3112.65787516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94366830
PAW double counting = 5820.46435772 -5758.99417214
entropy T*S EENTRO = 0.01503464
eigenvalues EBANDS = -563.85225050
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71960245 eV
energy without entropy = -90.73463709 energy(sigma->0) = -90.72461400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.4245393E-04 (-0.8495266E-06)
number of electron 50.0000002 magnetization
augmentation part 2.0602192 magnetization
Broyden mixing:
rms(total) = 0.39019E-03 rms(broyden)= 0.39000E-03
rms(prec ) = 0.49793E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0393
7.8276 4.6340 2.7144 2.7144 1.9551 1.6159 1.0103 1.0103 1.0962 1.0962
1.1027 1.1027 0.9399 0.8848 0.8848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.72648349
-Hartree energ DENC = -3112.66555732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94422268
PAW double counting = 5820.77751434 -5759.30751477
entropy T*S EENTRO = 0.01502825
eigenvalues EBANDS = -563.84497277
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71964491 eV
energy without entropy = -90.73467315 energy(sigma->0) = -90.72465432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.1558797E-04 (-0.2966676E-06)
number of electron 50.0000002 magnetization
augmentation part 2.0601675 magnetization
Broyden mixing:
rms(total) = 0.36123E-03 rms(broyden)= 0.36118E-03
rms(prec ) = 0.44988E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9565
7.8589 4.6634 2.7891 2.6119 1.9036 1.6347 1.0374 1.0374 1.1332 1.1332
0.9337 0.9337 0.8983 0.8983 0.9182 0.9182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.72648349
-Hartree energ DENC = -3112.67261096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94464769
PAW double counting = 5820.87770242 -5759.40782118
entropy T*S EENTRO = 0.01502534
eigenvalues EBANDS = -563.83823850
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71966050 eV
energy without entropy = -90.73468584 energy(sigma->0) = -90.72466894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1244620E-05 (-0.7637396E-07)
number of electron 50.0000002 magnetization
augmentation part 2.0601675 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.72648349
-Hartree energ DENC = -3112.67201076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94459859
PAW double counting = 5820.85553317 -5759.38563239
entropy T*S EENTRO = 0.01502536
eigenvalues EBANDS = -563.83881039
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71966174 eV
energy without entropy = -90.73468710 energy(sigma->0) = -90.72467019
--------------------------------------------------------------------------------------------------------
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 -79.5797 2 -79.5943 3 -79.6563 4 -79.5638 5 -93.0285
6 -93.0780 7 -93.2109 8 -93.2635 9 -39.5845 10 -39.5587
11 -39.6218 12 -39.5871 13 -39.8923 14 -39.6545 15 -40.6641
16 -39.7346 17 -39.7882 18 -40.8289
E-fermi : -5.6519 XC(G=0): -2.5654 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2456 2.00000
2 -23.7579 2.00000
3 -23.6009 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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-16.741 20.540 0.044 0.032 -0.002 -0.056 -0.040 0.002
-0.035 0.044 -10.223 0.010 -0.042 12.625 -0.013 0.056
-0.025 0.032 0.010 -10.224 0.057 -0.013 12.626 -0.077
0.001 -0.002 -0.042 0.057 -10.329 0.056 -0.077 12.765
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total augmentation occupancy for first ion, spin component: 1
3.015 0.576 0.126 0.085 -0.011 0.051 0.034 -0.004
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0.126 0.113 2.271 -0.029 0.088 0.278 -0.015 0.058
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-0.004 -0.002 0.058 -0.077 0.421 0.017 -0.022 0.080
------------------------ 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 319.27794 1268.45398 -445.00759 -84.72035 -82.06373 -659.81723
Hartree 977.59663 1707.20825 427.85066 -59.31391 -61.92690 -435.58812
E(xc) -204.36926 -203.88341 -205.02941 -0.05360 -0.01558 -0.53850
Local -1869.57194 -3534.24493 -577.23511 143.45513 143.34519 1076.90615
n-local 14.56698 13.69892 15.38773 0.55787 -0.11310 -0.12322
augment 7.36055 7.10880 8.05142 -0.02023 0.03431 0.68833
Kinetic 742.16275 735.72100 763.98257 -2.06220 1.41464 20.14935
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.4432863 1.5956515 -4.4666796 -2.1572896 0.6748300 1.6767663
in kB -8.7211099 2.5565166 -7.1564129 -3.4563604 1.0811973 2.6864769
external PRESSURE = -4.4403354 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
-----------------------------------------------------------------------------------------------
-.421E+02 0.190E+03 0.744E+02 0.428E+02 -.205E+03 -.846E+02 -.286E+00 0.141E+02 0.102E+02 0.423E-04 -.912E-03 -.405E-03
-.169E+03 -.613E+02 0.815E+02 0.178E+03 0.654E+02 -.841E+02 -.832E+01 -.396E+01 0.257E+01 0.280E-03 0.467E-03 -.253E-03
0.978E+02 0.681E+02 -.189E+03 -.990E+02 -.739E+02 0.208E+03 0.117E+01 0.602E+01 -.187E+02 -.235E-03 -.941E-04 0.112E-02
0.146E+03 -.118E+03 0.803E+02 -.161E+03 0.121E+03 -.976E+02 0.165E+02 -.249E+01 0.172E+02 0.231E-06 0.206E-03 -.167E-04
0.104E+03 0.152E+03 -.124E+02 -.106E+03 -.154E+03 0.118E+02 0.247E+01 0.239E+01 0.462E+00 0.336E-03 0.539E-03 0.333E-03
-.177E+03 0.871E+02 0.441E+02 0.180E+03 -.865E+02 -.446E+02 -.218E+01 -.855E+00 0.535E+00 -.659E-03 0.484E-03 -.273E-04
0.102E+03 -.941E+02 -.139E+03 -.102E+03 0.957E+02 0.142E+03 -.352E+00 -.178E+01 -.338E+01 0.172E-04 -.894E-03 0.541E-03
-.519E+02 -.162E+03 0.699E+02 0.568E+02 0.163E+03 -.725E+02 -.560E+01 -.143E+01 0.264E+01 0.748E-03 -.502E-03 -.154E-03
0.760E+01 0.415E+02 -.305E+02 -.749E+01 -.441E+02 0.325E+02 -.993E-01 0.249E+01 -.199E+01 0.297E-05 -.966E-04 0.752E-04
0.427E+02 0.202E+02 0.305E+02 -.451E+02 -.205E+02 -.327E+02 0.227E+01 0.278E+00 0.224E+01 -.399E-04 -.299E-04 -.439E-04
-.296E+02 0.180E+02 0.438E+02 0.306E+02 -.189E+02 -.465E+02 -.111E+01 0.671E+00 0.286E+01 0.309E-04 -.293E-04 -.113E-03
-.436E+02 0.132E+02 -.283E+02 0.455E+02 -.136E+02 0.304E+02 -.200E+01 0.345E+00 -.232E+01 0.511E-04 0.660E-05 0.765E-04
0.468E+02 -.150E+02 -.229E+02 -.497E+02 0.156E+02 0.234E+02 0.298E+01 -.421E+00 -.947E+00 -.507E-04 -.229E-04 0.108E-03
-.148E+02 -.269E+02 -.474E+02 0.167E+02 0.283E+02 0.496E+02 -.194E+01 -.148E+01 -.204E+01 0.272E-04 0.430E-04 0.106E-03
-.127E+02 -.357E+02 -.123E+01 0.163E+02 0.388E+02 0.142E+01 -.405E+01 -.272E+01 -.173E+00 0.336E-04 0.104E-03 0.232E-04
-.126E+01 -.255E+02 0.498E+02 0.742E+00 0.265E+02 -.527E+02 0.250E+00 -.919E+00 0.304E+01 0.576E-04 0.642E-04 -.105E-03
-.357E+02 -.375E+02 -.157E+02 0.375E+02 0.395E+02 0.175E+02 -.209E+01 -.184E+01 -.154E+01 0.149E-04 0.518E-04 0.754E-05
0.296E+02 -.250E+02 0.127E+01 -.336E+02 0.231E+02 -.135E+01 0.426E+01 0.258E+01 0.296E-01 0.244E-05 0.103E-03 0.345E-04
-----------------------------------------------------------------------------------------------
-.187E+01 -.110E+02 -.107E+02 -.284E-13 0.711E-13 0.162E-13 0.188E+01 0.110E+02 0.107E+02 0.659E-03 -.512E-03 0.131E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72446 2.30728 4.84611 0.339699 -0.142157 -0.021418
5.69206 4.72640 4.42710 0.311800 0.111350 -0.048955
3.04965 3.54074 6.61897 -0.007415 0.193959 0.156701
3.32123 5.72905 5.09206 0.553121 0.032422 -0.057235
3.31658 2.22126 5.68347 0.061180 -0.182479 -0.077646
6.09217 3.16369 4.51526 -0.089958 -0.297755 0.076147
2.83009 5.17362 6.58415 0.492475 -0.204486 -0.191530
4.86187 6.12032 4.45680 -0.724701 -0.525026 0.023829
3.36375 1.05792 6.60765 0.010815 -0.017791 -0.028212
2.25394 2.09305 4.65919 -0.176274 -0.025718 -0.010885
6.62976 2.81021 3.16438 -0.031032 -0.235064 0.241276
7.07703 2.98358 5.63824 -0.106024 -0.060229 -0.259144
1.40853 5.40049 6.98742 0.078368 0.183785 -0.438540
3.73445 5.85239 7.54613 0.032079 -0.083558 0.243350
3.94431 8.18646 5.12445 -0.419450 0.334628 0.014276
4.71425 6.57078 3.04385 -0.267475 0.121673 0.188461
5.78932 7.01032 5.20487 -0.356956 0.156414 0.241696
3.29741 7.77763 5.11048 0.299747 0.640033 -0.052170
-----------------------------------------------------------------------------------
total drift: 0.004071 -0.046809 -0.013118
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.7196617396 eV
energy without entropy= -90.7346871002 energy(sigma->0) = -90.72467019
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.976 0.005 4.216
2 1.232 3.006 0.004 4.242
3 1.237 2.973 0.005 4.215
4 1.241 2.937 0.005 4.183
5 0.672 0.960 0.311 1.943
6 0.670 0.957 0.316 1.943
7 0.672 0.949 0.294 1.915
8 0.672 0.932 0.291 1.895
9 0.152 0.001 0.000 0.153
10 0.153 0.001 0.000 0.154
11 0.151 0.001 0.000 0.152
12 0.150 0.001 0.000 0.151
13 0.150 0.001 0.000 0.151
14 0.153 0.001 0.000 0.154
15 0.158 0.001 0.000 0.159
16 0.151 0.001 0.000 0.152
17 0.152 0.001 0.000 0.153
18 0.153 0.001 0.000 0.155
--------------------------------------------------
tot 9.16 15.70 1.23 26.08
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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): 160.359
User time (sec): 159.503
System time (sec): 0.856
Elapsed time (sec): 160.796
Maximum memory used (kb): 893072.
Average memory used (kb): N/A
Minor page faults: 179237
Major page faults: 0
Voluntary context switches: 4498