./iterations/neb0_image09_iter239_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 07:39:29
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 0.473 0.215 0.494- 6 1.64 5 1.65
2 0.571 0.451 0.405- 8 1.64 6 1.65
3 0.322 0.350 0.676- 5 1.64 7 1.65
4 0.375 0.580 0.543- 7 1.64 8 1.65
5 0.333 0.215 0.582- 9 1.48 10 1.49 3 1.64 1 1.65
6 0.607 0.296 0.446- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.301 0.513 0.673- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.512 0.597 0.453- 16 1.49 17 1.49 2 1.64 4 1.65
9 0.334 0.097 0.672- 5 1.48
10 0.219 0.211 0.486- 5 1.49
11 0.659 0.228 0.324- 6 1.48
12 0.706 0.295 0.557- 6 1.49
13 0.156 0.544 0.659- 7 1.49
14 0.359 0.567 0.798- 7 1.49
15 0.315 0.916 0.434- 18 0.75
16 0.475 0.673 0.331- 8 1.49
17 0.615 0.667 0.534- 8 1.49
18 0.279 0.859 0.466- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.472647270 0.214948430 0.494197520
0.570616410 0.451189040 0.405303700
0.322446680 0.349502610 0.675522850
0.375493490 0.579564470 0.542906770
0.333236310 0.214941880 0.581584070
0.606606860 0.295596620 0.445651690
0.300722210 0.512812540 0.672538130
0.511905570 0.596802370 0.452545810
0.333923810 0.096809710 0.671515770
0.219077300 0.210769670 0.485895440
0.659014320 0.228495320 0.324303380
0.705946400 0.295290620 0.556590890
0.155954110 0.543928490 0.659414350
0.358779280 0.566915940 0.798271800
0.315174790 0.916353520 0.433912440
0.474703090 0.673028410 0.330557460
0.615067700 0.666831440 0.534077650
0.278770520 0.858736870 0.466267890
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)
0.47264727 0.21494843 0.49419752
0.57061641 0.45118904 0.40530370
0.32244668 0.34950261 0.67552285
0.37549349 0.57956447 0.54290677
0.33323631 0.21494188 0.58158407
0.60660686 0.29559662 0.44565169
0.30072221 0.51281254 0.67253813
0.51190557 0.59680237 0.45254581
0.33392381 0.09680971 0.67151577
0.21907730 0.21076967 0.48589544
0.65901432 0.22849532 0.32430338
0.70594640 0.29529062 0.55659089
0.15595411 0.54392849 0.65941435
0.35877928 0.56691594 0.79827180
0.31517479 0.91635352 0.43391244
0.47470309 0.67302841 0.33055746
0.61506770 0.66683144 0.53407765
0.27877052 0.85873687 0.46626789
position of ions in cartesian coordinates (Angst):
4.72647270 2.14948430 4.94197520
5.70616410 4.51189040 4.05303700
3.22446680 3.49502610 6.75522850
3.75493490 5.79564470 5.42906770
3.33236310 2.14941880 5.81584070
6.06606860 2.95596620 4.45651690
3.00722210 5.12812540 6.72538130
5.11905570 5.96802370 4.52545810
3.33923810 0.96809710 6.71515770
2.19077300 2.10769670 4.85895440
6.59014320 2.28495320 3.24303380
7.05946400 2.95290620 5.56590890
1.55954110 5.43928490 6.59414350
3.58779280 5.66915940 7.98271800
3.15174790 9.16353520 4.33912440
4.74703090 6.73028410 3.30557460
6.15067700 6.66831440 5.34077650
2.78770520 8.58736870 4.66267890
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1343
Maximum index for augmentation-charges 4068 (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 : 624
total energy-change (2. order) : 0.3741703E+03 (-0.1428182E+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 = 1067.40692554
-Hartree energ DENC = -2858.65485151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05684019
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02029691
eigenvalues EBANDS = -267.38375514
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.17027399 eV
energy without entropy = 374.14997708 energy(sigma->0) = 374.16350835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3708487E+03 (-0.3582494E+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 = 1067.40692554
-Hartree energ DENC = -2858.65485151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05684019
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145837
eigenvalues EBANDS = -638.21359881
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.32159176 eV
energy without entropy = 3.32013340 energy(sigma->0) = 3.32110564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1000675E+03 (-0.9973873E+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 = 1067.40692554
-Hartree energ DENC = -2858.65485151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05684019
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01434195
eigenvalues EBANDS = -738.29393956
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.74586540 eV
energy without entropy = -96.76020735 energy(sigma->0) = -96.75064605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4527053E+01 (-0.4516463E+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 = 1067.40692554
-Hartree energ DENC = -2858.65485151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05684019
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01765638
eigenvalues EBANDS = -742.82430720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.27291860 eV
energy without entropy = -101.29057499 energy(sigma->0) = -101.27880406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8876581E-01 (-0.8872678E-01)
number of electron 49.9999895 magnetization
augmentation part 2.7025089 magnetization
Broyden mixing:
rms(total) = 0.22720E+01 rms(broyden)= 0.22711E+01
rms(prec ) = 0.27754E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.40692554
-Hartree energ DENC = -2858.65485151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05684019
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01731100
eigenvalues EBANDS = -742.91272762
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.36168441 eV
energy without entropy = -101.37899541 energy(sigma->0) = -101.36745475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8682447E+01 (-0.3098934E+01)
number of electron 49.9999908 magnetization
augmentation part 2.1334009 magnetization
Broyden mixing:
rms(total) = 0.11912E+01 rms(broyden)= 0.11908E+01
rms(prec ) = 0.13234E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1894
1.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.40692554
-Hartree energ DENC = -2960.73321052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90379327
PAW double counting = 3159.35107034 -3097.74739459
entropy T*S EENTRO = 0.01768567
eigenvalues EBANDS = -637.51325846
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67923755 eV
energy without entropy = -92.69692323 energy(sigma->0) = -92.68513278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8695893E+00 (-0.1718247E+00)
number of electron 49.9999910 magnetization
augmentation part 2.0476075 magnetization
Broyden mixing:
rms(total) = 0.47957E+00 rms(broyden)= 0.47951E+00
rms(prec ) = 0.58308E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2770
1.1138 1.4403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.40692554
-Hartree energ DENC = -2987.12467991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08933753
PAW double counting = 4879.28144050 -4817.80373999
entropy T*S EENTRO = 0.01547804
eigenvalues EBANDS = -612.30956117
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80964828 eV
energy without entropy = -91.82512632 energy(sigma->0) = -91.81480762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3756453E+00 (-0.5436560E-01)
number of electron 49.9999910 magnetization
augmentation part 2.0663343 magnetization
Broyden mixing:
rms(total) = 0.16247E+00 rms(broyden)= 0.16246E+00
rms(prec ) = 0.22116E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4726
2.1945 1.1117 1.1117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.40692554
-Hartree energ DENC = -3002.71163893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39545433
PAW double counting = 5652.40243834 -5590.93785378
entropy T*S EENTRO = 0.01410659
eigenvalues EBANDS = -597.63858626
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43400297 eV
energy without entropy = -91.44810957 energy(sigma->0) = -91.43870517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8070400E-01 (-0.1327458E-01)
number of electron 49.9999910 magnetization
augmentation part 2.0686382 magnetization
Broyden mixing:
rms(total) = 0.42201E-01 rms(broyden)= 0.42180E-01
rms(prec ) = 0.84784E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5713
2.4251 1.0973 1.0973 1.6658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.40692554
-Hartree energ DENC = -3018.39860288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39916471
PAW double counting = 5954.14050756 -5892.72904296
entropy T*S EENTRO = 0.01407904
eigenvalues EBANDS = -582.82148116
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35329897 eV
energy without entropy = -91.36737801 energy(sigma->0) = -91.35799198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8007568E-02 (-0.4352783E-02)
number of electron 49.9999911 magnetization
augmentation part 2.0580462 magnetization
Broyden mixing:
rms(total) = 0.29874E-01 rms(broyden)= 0.29862E-01
rms(prec ) = 0.52789E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6394
2.4692 2.4692 0.9452 1.1568 1.1568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.40692554
-Hartree energ DENC = -3028.08341046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78061728
PAW double counting = 5967.02560606 -5905.62928305
entropy T*S EENTRO = 0.01444280
eigenvalues EBANDS = -573.49534077
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34529140 eV
energy without entropy = -91.35973420 energy(sigma->0) = -91.35010567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4308608E-02 (-0.1149864E-02)
number of electron 49.9999911 magnetization
augmentation part 2.0647864 magnetization
Broyden mixing:
rms(total) = 0.12967E-01 rms(broyden)= 0.12959E-01
rms(prec ) = 0.29053E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6494
2.7890 1.9150 1.9150 0.9510 1.1631 1.1631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.40692554
-Hartree energ DENC = -3029.40303293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69940431
PAW double counting = 5891.93051730 -5830.48921615
entropy T*S EENTRO = 0.01439347
eigenvalues EBANDS = -572.14374275
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34960001 eV
energy without entropy = -91.36399347 energy(sigma->0) = -91.35439783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3254648E-02 (-0.2761370E-03)
number of electron 49.9999911 magnetization
augmentation part 2.0652809 magnetization
Broyden mixing:
rms(total) = 0.10387E-01 rms(broyden)= 0.10386E-01
rms(prec ) = 0.18735E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7611
3.5204 2.5339 2.0113 1.1451 1.1451 0.9858 0.9858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.40692554
-Hartree energ DENC = -3032.38934313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79586617
PAW double counting = 5906.13708712 -5844.69225516
entropy T*S EENTRO = 0.01435648
eigenvalues EBANDS = -569.26064287
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35285466 eV
energy without entropy = -91.36721113 energy(sigma->0) = -91.35764015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3455934E-02 (-0.1138064E-03)
number of electron 49.9999911 magnetization
augmentation part 2.0636047 magnetization
Broyden mixing:
rms(total) = 0.44437E-02 rms(broyden)= 0.44420E-02
rms(prec ) = 0.90203E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8386
4.2259 2.5243 2.1692 1.4257 0.9452 1.0772 1.1705 1.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.40692554
-Hartree energ DENC = -3033.90415254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80600114
PAW double counting = 5903.87588918 -5842.43066370
entropy T*S EENTRO = 0.01440008
eigenvalues EBANDS = -567.75986149
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35631059 eV
energy without entropy = -91.37071067 energy(sigma->0) = -91.36111062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3420755E-02 (-0.8009459E-04)
number of electron 49.9999911 magnetization
augmentation part 2.0626510 magnetization
Broyden mixing:
rms(total) = 0.37622E-02 rms(broyden)= 0.37592E-02
rms(prec ) = 0.59628E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8799
5.3293 2.6531 2.2579 1.4032 0.9253 1.1085 1.1085 1.0665 1.0665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.40692554
-Hartree energ DENC = -3034.61246106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81541239
PAW double counting = 5911.05924935 -5849.61641217
entropy T*S EENTRO = 0.01445037
eigenvalues EBANDS = -567.06204696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35973134 eV
energy without entropy = -91.37418172 energy(sigma->0) = -91.36454814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.1099964E-02 (-0.1347506E-04)
number of electron 49.9999911 magnetization
augmentation part 2.0623990 magnetization
Broyden mixing:
rms(total) = 0.32133E-02 rms(broyden)= 0.32130E-02
rms(prec ) = 0.47274E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9781
6.2084 2.8342 2.3617 1.9172 0.9498 0.9498 1.1111 1.1111 1.1691 1.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.40692554
-Hartree energ DENC = -3034.74082603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81751323
PAW double counting = 5911.76484458 -5850.32257607
entropy T*S EENTRO = 0.01442714
eigenvalues EBANDS = -566.93629089
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36083131 eV
energy without entropy = -91.37525845 energy(sigma->0) = -91.36564036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.1524746E-02 (-0.3287863E-04)
number of electron 49.9999911 magnetization
augmentation part 2.0634488 magnetization
Broyden mixing:
rms(total) = 0.16128E-02 rms(broyden)= 0.16101E-02
rms(prec ) = 0.23972E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0328
6.9072 3.2510 2.5628 2.0189 1.3127 1.1553 1.1553 0.9464 0.9464 1.0525
1.0525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.40692554
-Hartree energ DENC = -3034.63807119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80546816
PAW double counting = 5906.91937260 -5845.47477984
entropy T*S EENTRO = 0.01440217
eigenvalues EBANDS = -567.03082469
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36235605 eV
energy without entropy = -91.37675822 energy(sigma->0) = -91.36715678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.4422952E-03 (-0.6112143E-05)
number of electron 49.9999911 magnetization
augmentation part 2.0635608 magnetization
Broyden mixing:
rms(total) = 0.12248E-02 rms(broyden)= 0.12244E-02
rms(prec ) = 0.15967E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0574
7.0630 3.6087 2.6493 2.3580 1.7138 1.0679 1.0679 0.9257 0.9962 0.9962
1.1210 1.1210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.40692554
-Hartree energ DENC = -3034.63382279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80452116
PAW double counting = 5906.83441471 -5845.39000206
entropy T*S EENTRO = 0.01441682
eigenvalues EBANDS = -567.03440293
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36279835 eV
energy without entropy = -91.37721517 energy(sigma->0) = -91.36760395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 562
total energy-change (2. order) :-0.2491513E-03 (-0.4286771E-05)
number of electron 49.9999911 magnetization
augmentation part 2.0633749 magnetization
Broyden mixing:
rms(total) = 0.79434E-03 rms(broyden)= 0.79391E-03
rms(prec ) = 0.97283E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0613
7.3262 4.2309 2.6882 2.4374 1.7913 0.9916 0.9916 1.1662 1.1662 1.0966
1.0966 0.9213 0.8922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.40692554
-Hartree energ DENC = -3034.61084454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80368757
PAW double counting = 5906.74633978 -5845.30206638
entropy T*S EENTRO = 0.01442097
eigenvalues EBANDS = -567.05666164
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36304750 eV
energy without entropy = -91.37746847 energy(sigma->0) = -91.36785449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.4463019E-04 (-0.6477143E-06)
number of electron 49.9999911 magnetization
augmentation part 2.0632184 magnetization
Broyden mixing:
rms(total) = 0.42317E-03 rms(broyden)= 0.42302E-03
rms(prec ) = 0.56171E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0551
7.5958 4.3849 2.7503 2.4109 1.8974 1.0618 1.0618 1.2051 1.2051 1.1432
1.1432 0.9702 0.9708 0.9708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.40692554
-Hartree energ DENC = -3034.62363826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80467182
PAW double counting = 5907.68585979 -5846.24195703
entropy T*S EENTRO = 0.01442056
eigenvalues EBANDS = -567.04452575
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36309213 eV
energy without entropy = -91.37751269 energy(sigma->0) = -91.36789899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.2844615E-04 (-0.4844988E-06)
number of electron 49.9999911 magnetization
augmentation part 2.0631881 magnetization
Broyden mixing:
rms(total) = 0.14209E-03 rms(broyden)= 0.14173E-03
rms(prec ) = 0.21329E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0771
7.8720 4.6850 2.7249 2.7249 2.0409 1.7855 1.0414 1.0414 1.1253 1.1253
1.0900 1.0900 0.9206 0.9446 0.9446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.40692554
-Hartree energ DENC = -3034.62296029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80486704
PAW double counting = 5907.62685105 -5846.18297437
entropy T*S EENTRO = 0.01441637
eigenvalues EBANDS = -567.04539713
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36312058 eV
energy without entropy = -91.37753695 energy(sigma->0) = -91.36792603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.1625412E-04 (-0.3256629E-06)
number of electron 49.9999911 magnetization
augmentation part 2.0632107 magnetization
Broyden mixing:
rms(total) = 0.23074E-03 rms(broyden)= 0.23067E-03
rms(prec ) = 0.28645E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0447
7.9601 4.7922 2.7879 2.7879 2.1645 1.8221 1.0647 1.0647 1.0656 1.0656
1.1235 1.1235 1.0225 1.0225 0.9236 0.9236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.40692554
-Hartree energ DENC = -3034.61765436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80457185
PAW double counting = 5907.61671796 -5846.17282802
entropy T*S EENTRO = 0.01441507
eigenvalues EBANDS = -567.05043607
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36313683 eV
energy without entropy = -91.37755190 energy(sigma->0) = -91.36794185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 501
total energy-change (2. order) :-0.2362669E-05 (-0.5074097E-07)
number of electron 49.9999911 magnetization
augmentation part 2.0632107 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.40692554
-Hartree energ DENC = -3034.61842375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80461228
PAW double counting = 5907.67066268 -5846.22675251
entropy T*S EENTRO = 0.01441591
eigenvalues EBANDS = -567.04973054
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36313919 eV
energy without entropy = -91.37755510 energy(sigma->0) = -91.36794450
--------------------------------------------------------------------------------------------------------
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 -79.7098 2 -79.7190 3 -79.7333 4 -79.7559 5 -93.1501
6 -93.1411 7 -93.1646 8 -93.1484 9 -39.6777 10 -39.6531
11 -39.6933 12 -39.6510 13 -39.6958 14 -39.7037 15 -40.3972
16 -39.6685 17 -39.6595 18 -40.3994
E-fermi : -5.7141 XC(G=0): -2.6026 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3304 2.00000
2 -23.8131 2.00000
3 -23.7993 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
13.684 -16.767 -0.039 -0.018 0.001 0.049 0.023 -0.002
-16.767 20.574 0.049 0.023 -0.002 -0.062 -0.029 0.002
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-0.018 0.023 0.013 -10.255 0.064 -0.017 12.669 -0.086
0.001 -0.002 -0.037 0.064 -10.351 0.049 -0.086 12.797
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0.023 -0.029 -0.017 12.669 -0.086 0.022 -15.570 0.116
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total augmentation occupancy for first ion, spin component: 1
3.018 0.577 0.137 0.062 -0.004 0.055 0.025 -0.002
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0.137 0.126 2.262 -0.029 0.074 0.276 -0.018 0.051
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-0.002 -0.001 0.051 -0.087 0.417 0.014 -0.025 0.079
------------------------ 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 128.35616 1232.87674 -293.82809 -35.48173 -35.99086 -733.42078
Hartree 825.40084 1680.09838 529.11857 -32.24670 -23.14514 -473.48476
E(xc) -204.56321 -203.95606 -204.83905 0.05696 -0.08465 -0.66065
Local -1532.43227 -3470.02645 -825.36907 70.17642 55.98532 1181.31539
n-local 14.89771 13.95621 15.42505 -0.41927 0.30464 0.97884
augment 7.63300 6.97510 7.96819 0.00473 0.04756 0.79516
Kinetic 750.27923 729.61793 761.02675 -1.98793 3.00423 24.24403
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8954896 -2.9250805 -2.9645852 0.1024750 0.1210932 -0.2327696
in kB -4.6390878 -4.6864976 -4.7497912 0.1641831 0.1940128 -0.3729381
external PRESSURE = -4.6917922 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
-----------------------------------------------------------------------------------------------
-.341E+02 0.183E+03 0.573E+02 0.346E+02 -.199E+03 -.648E+02 -.723E+00 0.158E+02 0.756E+01 0.759E-04 0.183E-03 0.235E-03
-.129E+03 -.443E+02 0.159E+03 0.134E+03 0.456E+02 -.177E+03 -.446E+01 -.152E+01 0.175E+02 0.108E-03 0.203E-03 -.356E-03
0.839E+02 0.569E+02 -.187E+03 -.817E+02 -.624E+02 0.206E+03 -.220E+01 0.555E+01 -.191E+02 -.489E-04 -.103E-04 0.525E-03
0.880E+02 -.158E+03 0.168E+02 -.100E+03 0.168E+03 -.251E+02 0.121E+02 -.990E+01 0.817E+01 -.433E-04 0.267E-03 0.497E-04
0.113E+03 0.139E+03 -.176E+02 -.116E+03 -.141E+03 0.175E+02 0.270E+01 0.234E+01 0.507E-01 -.710E-03 0.257E-03 0.737E-03
-.166E+03 0.798E+02 0.415E+02 0.170E+03 -.813E+02 -.413E+02 -.319E+01 0.162E+01 -.166E+00 0.581E-03 0.717E-03 -.330E-03
0.106E+03 -.906E+02 -.132E+03 -.107E+03 0.924E+02 0.134E+03 0.161E+01 -.194E+01 -.207E+01 0.165E-03 -.194E-03 -.479E-04
-.757E+02 -.155E+03 0.601E+02 0.773E+02 0.158E+03 -.607E+02 -.169E+01 -.291E+01 0.636E+00 -.109E-03 -.233E-03 0.424E-05
0.931E+01 0.409E+02 -.310E+02 -.928E+01 -.434E+02 0.329E+02 -.145E-01 0.256E+01 -.194E+01 -.527E-04 -.399E-04 0.591E-04
0.450E+02 0.153E+02 0.270E+02 -.475E+02 -.154E+02 -.290E+02 0.241E+01 0.101E+00 0.203E+01 -.605E-04 -.158E-05 0.314E-04
-.289E+02 0.256E+02 0.400E+02 0.301E+02 -.271E+02 -.427E+02 -.114E+01 0.146E+01 0.265E+01 0.484E-04 0.292E-05 -.662E-04
-.453E+02 0.931E+01 -.282E+02 0.475E+02 -.931E+01 0.305E+02 -.211E+01 0.177E-01 -.235E+01 0.528E-04 0.362E-04 0.276E-04
0.506E+02 -.169E+02 -.895E+01 -.537E+02 0.176E+02 0.868E+01 0.311E+01 -.672E+00 0.289E+00 0.651E-05 -.582E-05 0.412E-04
-.655E+01 -.234E+02 -.488E+02 0.779E+01 0.246E+02 0.515E+02 -.124E+01 -.116E+01 -.270E+01 0.652E-05 0.123E-04 0.254E-04
-.107E+00 -.129E+02 0.180E+02 0.246E+01 0.166E+02 -.201E+02 -.241E+01 -.380E+01 0.216E+01 0.839E-05 -.516E-04 0.349E-04
0.313E+01 -.319E+02 0.429E+02 -.391E+01 0.335E+02 -.456E+02 0.816E+00 -.165E+01 0.264E+01 0.114E-04 0.151E-04 -.154E-04
-.389E+02 -.331E+02 -.183E+02 0.411E+02 0.346E+02 0.200E+02 -.218E+01 -.149E+01 -.172E+01 -.371E-04 0.941E-06 -.578E-06
0.222E+02 0.824E+01 -.188E+01 -.246E+02 -.120E+02 0.398E+01 0.242E+01 0.383E+01 -.214E+01 0.559E-04 0.162E-04 0.144E-04
-----------------------------------------------------------------------------------------------
-.380E+01 -.830E+01 -.115E+02 0.213E-13 0.231E-13 0.409E-13 0.378E+01 0.829E+01 0.115E+02 0.580E-04 0.117E-02 0.970E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72647 2.14948 4.94198 -0.162468 -0.069042 0.072095
5.70616 4.51189 4.05304 0.035791 -0.149494 0.007352
3.22447 3.49503 6.75523 -0.005074 0.087325 0.003899
3.75493 5.79564 5.42907 0.069732 0.022379 -0.095204
3.33236 2.14942 5.81584 0.036077 -0.048371 -0.047247
6.06607 2.95597 4.45652 0.039138 0.118033 -0.051868
3.00722 5.12813 6.72538 -0.056095 -0.085051 0.066231
5.11906 5.96802 4.52546 -0.043068 0.093358 0.001215
3.33924 0.96810 6.71516 0.013715 0.023438 0.011883
2.19077 2.10770 4.85895 0.002861 0.008495 0.008843
6.59014 2.28495 3.24303 0.006835 -0.008188 -0.026882
7.05946 2.95291 5.56591 0.025703 0.021028 0.014448
1.55954 5.43928 6.59414 -0.012653 -0.009124 0.020787
3.58779 5.66916 7.98272 0.000008 0.001543 0.008233
3.15175 9.16354 4.33912 -0.055381 -0.078796 0.031215
4.74703 6.73028 3.30557 0.038360 -0.025568 0.026545
6.15068 6.66831 5.34078 0.014111 0.010995 -0.004689
2.78771 8.58737 4.66268 0.052407 0.087040 -0.046857
-----------------------------------------------------------------------------------
total drift: -0.014250 -0.013259 0.011883
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3631391942 eV
energy without entropy= -91.3775551023 energy(sigma->0) = -91.36794450
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.978 0.005 4.218
2 1.235 2.975 0.005 4.215
3 1.237 2.970 0.005 4.212
4 1.235 2.977 0.005 4.217
5 0.672 0.955 0.305 1.932
6 0.672 0.957 0.308 1.936
7 0.673 0.957 0.307 1.937
8 0.672 0.956 0.307 1.935
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 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 0.156 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.73 1.25 26.14
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.863
User time (sec): 158.055
System time (sec): 0.808
Elapsed time (sec): 159.017
Maximum memory used (kb): 889812.
Average memory used (kb): N/A
Minor page faults: 175341
Major page faults: 0
Voluntary context switches: 2747