./iterations/neb0_image05_iter240_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 07:42:18
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 0.255 0.491- 5 1.64 6 1.64
2 0.576 0.504 0.513- 8 1.65 6 1.66
3 0.268 0.365 0.628- 5 1.63 7 1.65
4 0.170 0.603 0.529- 18 0.99 7 1.67
5 0.326 0.229 0.559- 9 1.49 10 1.49 3 1.63 1 1.64
6 0.607 0.346 0.471- 12 1.49 11 1.50 1 1.64 2 1.66
7 0.236 0.524 0.660- 13 1.49 14 1.49 3 1.65 4 1.67
8 0.573 0.657 0.452- 15 1.49 16 1.51 17 1.52 2 1.65
9 0.339 0.124 0.665- 5 1.49
10 0.233 0.183 0.452- 5 1.49
11 0.648 0.339 0.327- 6 1.50
12 0.714 0.292 0.559- 6 1.49
13 0.137 0.528 0.771- 7 1.49
14 0.364 0.592 0.692- 7 1.49
15 0.506 0.745 0.552- 8 1.49
16 0.490 0.654 0.326- 8 1.51
17 0.713 0.708 0.423- 8 1.52
18 0.238 0.624 0.460- 4 0.99
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)
0.472337100 0.255190130 0.491143620
0.576221190 0.503684980 0.513120940
0.268267080 0.364956700 0.627880650
0.169691580 0.603335030 0.528918180
0.325705530 0.229174420 0.559446460
0.607322080 0.346257050 0.470682950
0.235705990 0.523979820 0.659771220
0.573279510 0.657063510 0.452253010
0.338517600 0.124279870 0.664706170
0.232938510 0.182708060 0.452112060
0.647743220 0.338755740 0.326795980
0.713747130 0.292406070 0.559323880
0.136707580 0.528366640 0.771122930
0.364471490 0.592443270 0.692454950
0.506232370 0.744842400 0.552268430
0.490232980 0.653512310 0.326119410
0.712939440 0.708016570 0.422919100
0.238025620 0.623545490 0.460018280
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)
0.47233710 0.25519013 0.49114362
0.57622119 0.50368498 0.51312094
0.26826708 0.36495670 0.62788065
0.16969158 0.60333503 0.52891818
0.32570553 0.22917442 0.55944646
0.60732208 0.34625705 0.47068295
0.23570599 0.52397982 0.65977122
0.57327951 0.65706351 0.45225301
0.33851760 0.12427987 0.66470617
0.23293851 0.18270806 0.45211206
0.64774322 0.33875574 0.32679598
0.71374713 0.29240607 0.55932388
0.13670758 0.52836664 0.77112293
0.36447149 0.59244327 0.69245495
0.50623237 0.74484240 0.55226843
0.49023298 0.65351231 0.32611941
0.71293944 0.70801657 0.42291910
0.23802562 0.62354549 0.46001828
position of ions in cartesian coordinates (Angst):
4.72337100 2.55190130 4.91143620
5.76221190 5.03684980 5.13120940
2.68267080 3.64956700 6.27880650
1.69691580 6.03335030 5.28918180
3.25705530 2.29174420 5.59446460
6.07322080 3.46257050 4.70682950
2.35705990 5.23979820 6.59771220
5.73279510 6.57063510 4.52253010
3.38517600 1.24279870 6.64706170
2.32938510 1.82708060 4.52112060
6.47743220 3.38755740 3.26795980
7.13747130 2.92406070 5.59323880
1.36707580 5.28366640 7.71122930
3.64471490 5.92443270 6.92454950
5.06232370 7.44842400 5.52268430
4.90232980 6.53512310 3.26119410
7.12939440 7.08016570 4.22919100
2.38025620 6.23545490 4.60018280
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4062 (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) : 0.3663844E+03 (-0.1428963E+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 = 901.88316024
-Hartree energ DENC = -2699.22517293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77229162
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00704903
eigenvalues EBANDS = -268.77772604
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.38441991 eV
energy without entropy = 366.37737088 energy(sigma->0) = 366.38207023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3625870E+03 (-0.3479131E+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 = 901.88316024
-Hartree energ DENC = -2699.22517293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77229162
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00338207
eigenvalues EBANDS = -631.36108072
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.79739827 eV
energy without entropy = 3.79401620 energy(sigma->0) = 3.79627092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9914586E+02 (-0.9879634E+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 = 901.88316024
-Hartree energ DENC = -2699.22517293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77229162
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01661817
eigenvalues EBANDS = -730.52017195
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.34845686 eV
energy without entropy = -95.36507503 energy(sigma->0) = -95.35399625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4631049E+01 (-0.4619002E+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 = 901.88316024
-Hartree energ DENC = -2699.22517293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77229162
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02187533
eigenvalues EBANDS = -735.15647787
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.97950562 eV
energy without entropy = -100.00138094 energy(sigma->0) = -99.98679739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9112949E-01 (-0.9108266E-01)
number of electron 49.9999950 magnetization
augmentation part 2.6632343 magnetization
Broyden mixing:
rms(total) = 0.22022E+01 rms(broyden)= 0.22011E+01
rms(prec ) = 0.27117E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.88316024
-Hartree energ DENC = -2699.22517293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77229162
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02149864
eigenvalues EBANDS = -735.24723067
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.07063511 eV
energy without entropy = -100.09213375 energy(sigma->0) = -100.07780132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8513114E+01 (-0.3098994E+01)
number of electron 49.9999956 magnetization
augmentation part 2.0967340 magnetization
Broyden mixing:
rms(total) = 0.11593E+01 rms(broyden)= 0.11589E+01
rms(prec ) = 0.12921E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1584
1.1584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.88316024
-Hartree energ DENC = -2801.25451396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.47992554
PAW double counting = 3081.05392694 -3019.43937764
entropy T*S EENTRO = 0.02808838
eigenvalues EBANDS = -629.94388196
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.55752127 eV
energy without entropy = -91.58560966 energy(sigma->0) = -91.56688407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7968553E+00 (-0.1754482E+00)
number of electron 49.9999957 magnetization
augmentation part 2.0138682 magnetization
Broyden mixing:
rms(total) = 0.48117E+00 rms(broyden)= 0.48110E+00
rms(prec ) = 0.58679E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2591
1.1362 1.3821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.88316024
-Hartree energ DENC = -2826.45164872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.50046133
PAW double counting = 4653.29293141 -4591.76237826
entropy T*S EENTRO = 0.02346901
eigenvalues EBANDS = -605.88181219
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76066598 eV
energy without entropy = -90.78413499 energy(sigma->0) = -90.76848899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3727043E+00 (-0.5437689E-01)
number of electron 49.9999957 magnetization
augmentation part 2.0366387 magnetization
Broyden mixing:
rms(total) = 0.16688E+00 rms(broyden)= 0.16686E+00
rms(prec ) = 0.22783E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4652
2.2005 1.0976 1.0976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.88316024
-Hartree energ DENC = -2841.38390251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.72569955
PAW double counting = 5354.71513714 -5293.18721859
entropy T*S EENTRO = 0.01906685
eigenvalues EBANDS = -591.79505555
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38796167 eV
energy without entropy = -90.40702852 energy(sigma->0) = -90.39431729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8575029E-01 (-0.1307368E-01)
number of electron 49.9999957 magnetization
augmentation part 2.0391432 magnetization
Broyden mixing:
rms(total) = 0.42922E-01 rms(broyden)= 0.42899E-01
rms(prec ) = 0.85447E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5220
2.3821 1.1013 1.1013 1.5034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.88316024
-Hartree energ DENC = -2857.28885137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.74498508
PAW double counting = 5656.57706054 -5595.10810525
entropy T*S EENTRO = 0.01852126
eigenvalues EBANDS = -576.76413307
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30221138 eV
energy without entropy = -90.32073263 energy(sigma->0) = -90.30838513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.6633646E-02 (-0.4338181E-02)
number of electron 49.9999957 magnetization
augmentation part 2.0288951 magnetization
Broyden mixing:
rms(total) = 0.31339E-01 rms(broyden)= 0.31322E-01
rms(prec ) = 0.54970E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5631
2.2854 2.2854 0.9524 1.1462 1.1462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.88316024
-Hartree energ DENC = -2865.75646140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10062209
PAW double counting = 5689.89076461 -5628.43562341
entropy T*S EENTRO = 0.01927073
eigenvalues EBANDS = -568.63246179
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29557773 eV
energy without entropy = -90.31484846 energy(sigma->0) = -90.30200131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3747785E-02 (-0.8076379E-03)
number of electron 49.9999957 magnetization
augmentation part 2.0330215 magnetization
Broyden mixing:
rms(total) = 0.11997E-01 rms(broyden)= 0.11992E-01
rms(prec ) = 0.32371E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5545
2.6418 2.0023 1.0000 1.2662 1.2083 1.2083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.88316024
-Hartree energ DENC = -2866.72782683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03557247
PAW double counting = 5630.60219885 -5569.10980198
entropy T*S EENTRO = 0.02053163
eigenvalues EBANDS = -567.63831109
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29932552 eV
energy without entropy = -90.31985715 energy(sigma->0) = -90.30616939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.2211048E-02 (-0.5861496E-03)
number of electron 49.9999957 magnetization
augmentation part 2.0353057 magnetization
Broyden mixing:
rms(total) = 0.13032E-01 rms(broyden)= 0.13022E-01
rms(prec ) = 0.25169E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4821
2.6290 2.4898 1.0939 1.0939 0.9085 1.0798 1.0798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.88316024
-Hartree energ DENC = -2869.48402317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.12766867
PAW double counting = 5638.06926911 -5576.57058182
entropy T*S EENTRO = 0.02216649
eigenvalues EBANDS = -564.98434727
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30153656 eV
energy without entropy = -90.32370305 energy(sigma->0) = -90.30892539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 802
total energy-change (2. order) :-0.2224306E-02 (-0.1777997E-03)
number of electron 49.9999957 magnetization
augmentation part 2.0334128 magnetization
Broyden mixing:
rms(total) = 0.92849E-02 rms(broyden)= 0.92732E-02
rms(prec ) = 0.19347E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5284
2.5958 2.5958 1.7375 0.9655 1.1109 1.1109 1.0554 1.0554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.88316024
-Hartree energ DENC = -2870.54182724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.12712921
PAW double counting = 5624.70131531 -5563.20066645
entropy T*S EENTRO = 0.02445072
eigenvalues EBANDS = -563.93247386
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30376087 eV
energy without entropy = -90.32821159 energy(sigma->0) = -90.31191111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.2241054E-02 (-0.1128229E-03)
number of electron 49.9999957 magnetization
augmentation part 2.0324742 magnetization
Broyden mixing:
rms(total) = 0.86166E-02 rms(broyden)= 0.86029E-02
rms(prec ) = 0.17049E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5149
2.6958 2.3429 2.3429 1.0392 1.0392 1.1945 1.1945 1.0152 0.7699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.88316024
-Hartree energ DENC = -2871.63143137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14968572
PAW double counting = 5631.14368809 -5569.64268539
entropy T*S EENTRO = 0.02669327
eigenvalues EBANDS = -562.87026367
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30600192 eV
energy without entropy = -90.33269519 energy(sigma->0) = -90.31489968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1444063E-02 (-0.1439476E-03)
number of electron 49.9999957 magnetization
augmentation part 2.0320114 magnetization
Broyden mixing:
rms(total) = 0.53463E-02 rms(broyden)= 0.53341E-02
rms(prec ) = 0.96287E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6431
4.1204 2.5776 2.2848 1.5588 1.0161 1.0161 1.0882 1.0882 0.8404 0.8404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.88316024
-Hartree energ DENC = -2872.08116348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15801516
PAW double counting = 5633.02727677 -5571.52741067
entropy T*S EENTRO = 0.02637152
eigenvalues EBANDS = -562.42884672
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30744599 eV
energy without entropy = -90.33381750 energy(sigma->0) = -90.31623649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1341088E-02 (-0.5916618E-04)
number of electron 49.9999957 magnetization
augmentation part 2.0326338 magnetization
Broyden mixing:
rms(total) = 0.89125E-02 rms(broyden)= 0.89028E-02
rms(prec ) = 0.12727E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6164
4.2004 2.4931 2.4931 1.2156 1.2156 1.0556 0.9053 1.0417 1.0417 1.0589
1.0589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.88316024
-Hartree energ DENC = -2872.52022367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15836895
PAW double counting = 5630.64550771 -5569.14368510
entropy T*S EENTRO = 0.02580270
eigenvalues EBANDS = -561.99286910
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30878707 eV
energy without entropy = -90.33458978 energy(sigma->0) = -90.31738798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1160369E-03 (-0.2228405E-04)
number of electron 49.9999957 magnetization
augmentation part 2.0321204 magnetization
Broyden mixing:
rms(total) = 0.39636E-02 rms(broyden)= 0.39449E-02
rms(prec ) = 0.68004E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5919
4.6084 2.4891 2.4891 1.5330 1.1234 1.1234 0.9210 1.0941 1.0941 1.0317
1.0317 0.5635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.88316024
-Hartree energ DENC = -2872.72685655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.16744479
PAW double counting = 5633.62127761 -5572.12109379
entropy T*S EENTRO = 0.02653839
eigenvalues EBANDS = -561.79452500
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30890311 eV
energy without entropy = -90.33544150 energy(sigma->0) = -90.31774924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.1197761E-02 (-0.4724053E-04)
number of electron 49.9999957 magnetization
augmentation part 2.0324375 magnetization
Broyden mixing:
rms(total) = 0.34789E-02 rms(broyden)= 0.34764E-02
rms(prec ) = 0.52847E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6378
5.3024 2.7935 2.1093 2.0446 0.9781 0.9781 1.1621 1.1621 1.0699 1.0699
1.0291 0.9271 0.6659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.88316024
-Hartree energ DENC = -2872.69527370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15706694
PAW double counting = 5630.36313425 -5568.86184623
entropy T*S EENTRO = 0.02641598
eigenvalues EBANDS = -561.81790954
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31010087 eV
energy without entropy = -90.33651685 energy(sigma->0) = -90.31890620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3612920E-03 (-0.2182584E-04)
number of electron 49.9999957 magnetization
augmentation part 2.0336282 magnetization
Broyden mixing:
rms(total) = 0.32354E-02 rms(broyden)= 0.32332E-02
rms(prec ) = 0.43275E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7335
5.8797 3.2716 2.6299 1.7996 1.7996 0.9800 0.9800 1.1377 1.1377 1.1250
1.1250 0.9162 0.8664 0.6210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.88316024
-Hartree energ DENC = -2872.60943637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14891644
PAW double counting = 5628.69115775 -5567.18746225
entropy T*S EENTRO = 0.02628123
eigenvalues EBANDS = -561.89823040
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31046216 eV
energy without entropy = -90.33674340 energy(sigma->0) = -90.31922257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.3059564E-03 (-0.2093020E-04)
number of electron 49.9999957 magnetization
augmentation part 2.0328790 magnetization
Broyden mixing:
rms(total) = 0.14777E-02 rms(broyden)= 0.14728E-02
rms(prec ) = 0.22022E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6979
6.5833 3.0562 2.2645 2.2645 1.6848 0.9599 0.9599 1.0722 1.0722 1.1130
1.1130 0.9511 0.9511 0.7674 0.6554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.88316024
-Hartree energ DENC = -2872.73830990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15488378
PAW double counting = 5632.42699278 -5570.92498854
entropy T*S EENTRO = 0.02623172
eigenvalues EBANDS = -561.77388940
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31076812 eV
energy without entropy = -90.33699984 energy(sigma->0) = -90.31951203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.5771801E-04 (-0.3104178E-05)
number of electron 49.9999957 magnetization
augmentation part 2.0328194 magnetization
Broyden mixing:
rms(total) = 0.88110E-03 rms(broyden)= 0.87902E-03
rms(prec ) = 0.14157E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7042
7.0316 3.3271 2.3025 2.1980 0.9398 0.9398 1.0422 1.0422 1.2407 1.2407
1.3328 1.0814 1.0814 0.9263 0.9263 0.6150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.88316024
-Hartree energ DENC = -2872.73040067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15428207
PAW double counting = 5632.13520135 -5570.63310518
entropy T*S EENTRO = 0.02633954
eigenvalues EBANDS = -561.78145438
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31082584 eV
energy without entropy = -90.33716538 energy(sigma->0) = -90.31960568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 465
total energy-change (2. order) :-0.1439922E-03 (-0.1959805E-05)
number of electron 49.9999957 magnetization
augmentation part 2.0327537 magnetization
Broyden mixing:
rms(total) = 0.60572E-03 rms(broyden)= 0.60376E-03
rms(prec ) = 0.10571E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8073
7.5025 4.0151 2.7442 2.1929 2.1929 0.9534 0.9534 1.0640 1.0640 1.3241
1.1461 1.1461 1.0014 1.0014 0.9113 0.9113 0.6001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.88316024
-Hartree energ DENC = -2872.73354448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15410462
PAW double counting = 5632.55618104 -5571.05400504
entropy T*S EENTRO = 0.02623882
eigenvalues EBANDS = -561.77825623
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31096983 eV
energy without entropy = -90.33720865 energy(sigma->0) = -90.31971610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 525
total energy-change (2. order) :-0.1061044E-03 (-0.1771948E-05)
number of electron 49.9999957 magnetization
augmentation part 2.0327705 magnetization
Broyden mixing:
rms(total) = 0.31406E-03 rms(broyden)= 0.31305E-03
rms(prec ) = 0.44839E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7964
7.9129 4.2949 2.6451 2.3478 1.7968 1.7968 0.9565 0.9565 1.0404 1.0404
1.1197 1.1197 1.0272 1.0272 0.8773 0.8858 0.8858 0.6034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.88316024
-Hartree energ DENC = -2872.71513718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15346382
PAW double counting = 5632.48039054 -5570.97790137
entropy T*S EENTRO = 0.02629462
eigenvalues EBANDS = -561.79649780
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31107593 eV
energy without entropy = -90.33737056 energy(sigma->0) = -90.31984081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1309823E-04 (-0.1771308E-06)
number of electron 49.9999957 magnetization
augmentation part 2.0327964 magnetization
Broyden mixing:
rms(total) = 0.23393E-03 rms(broyden)= 0.23390E-03
rms(prec ) = 0.34091E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8131
7.7996 4.4971 2.7465 2.6198 1.8984 1.8984 0.9535 0.9535 1.0937 1.0937
1.2134 1.2134 1.1100 1.1100 0.9690 0.9690 0.8550 0.8550 0.5994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.88316024
-Hartree energ DENC = -2872.71023763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15308010
PAW double counting = 5632.20331751 -5570.70078638
entropy T*S EENTRO = 0.02628674
eigenvalues EBANDS = -561.80106081
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31108903 eV
energy without entropy = -90.33737577 energy(sigma->0) = -90.31985128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) :-0.2234824E-04 (-0.4773376E-06)
number of electron 49.9999957 magnetization
augmentation part 2.0328275 magnetization
Broyden mixing:
rms(total) = 0.21254E-03 rms(broyden)= 0.21228E-03
rms(prec ) = 0.29271E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8568
8.0642 5.0343 3.2851 2.4094 2.4094 1.8924 0.9538 0.9538 1.0793 1.0793
1.4155 1.1733 1.1733 0.9662 0.9662 0.9195 0.9195 0.9212 0.9212 0.5985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.88316024
-Hartree energ DENC = -2872.70964788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15316061
PAW double counting = 5631.84832554 -5570.34584271
entropy T*S EENTRO = 0.02630701
eigenvalues EBANDS = -561.80172539
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31111138 eV
energy without entropy = -90.33741839 energy(sigma->0) = -90.31988039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3234704E-05 (-0.1404205E-06)
number of electron 49.9999957 magnetization
augmentation part 2.0328275 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 901.88316024
-Hartree energ DENC = -2872.71401668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15344252
PAW double counting = 5631.87542622 -5570.37301038
entropy T*S EENTRO = 0.02630455
eigenvalues EBANDS = -561.79757228
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31111462 eV
energy without entropy = -90.33741917 energy(sigma->0) = -90.31988280
--------------------------------------------------------------------------------------------------------
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 -79.8055 2 -79.7484 3 -79.5814 4 -79.4448 5 -93.1273
6 -93.2792 7 -92.8616 8 -92.9112 9 -39.6757 10 -39.6694
11 -39.8035 12 -39.7982 13 -39.5172 14 -39.2412 15 -39.8452
16 -39.7994 17 -39.7752 18 -43.5934
E-fermi : -5.8001 XC(G=0): -2.6436 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1881 2.00000
2 -23.8824 2.00000
3 -23.6270 2.00000
4 -23.3061 2.00000
5 -14.1198 2.00000
6 -13.3695 2.00000
7 -12.4348 2.00000
8 -11.4677 2.00000
9 -10.5510 2.00000
10 -9.6810 2.00000
11 -9.6031 2.00000
12 -9.2741 2.00000
13 -8.9107 2.00000
14 -8.7524 2.00000
15 -8.4162 2.00000
16 -8.0786 2.00000
17 -7.8229 2.00000
18 -7.7814 2.00000
19 -7.2462 2.00000
20 -6.8790 2.00000
21 -6.7043 2.00000
22 -6.5442 2.00000
23 -6.2849 2.00323
24 -6.0156 2.06281
25 -5.9447 1.93530
26 -0.1396 0.00000
27 0.0678 0.00000
28 0.3300 0.00000
29 0.5659 0.00000
30 0.6970 0.00000
31 1.3104 0.00000
32 1.3931 0.00000
33 1.5702 0.00000
34 1.6549 0.00000
35 1.8065 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1886 2.00000
2 -23.8829 2.00000
3 -23.6275 2.00000
4 -23.3066 2.00000
5 -14.1200 2.00000
6 -13.3699 2.00000
7 -12.4354 2.00000
8 -11.4674 2.00000
9 -10.5522 2.00000
10 -9.6801 2.00000
11 -9.6020 2.00000
12 -9.2739 2.00000
13 -8.9148 2.00000
14 -8.7535 2.00000
15 -8.4163 2.00000
16 -8.0843 2.00000
17 -7.8194 2.00000
18 -7.7778 2.00000
19 -7.2486 2.00000
20 -6.8821 2.00000
21 -6.7048 2.00000
22 -6.5457 2.00000
23 -6.2860 2.00315
24 -6.0159 2.06301
25 -5.9463 1.94061
26 -0.0416 0.00000
27 0.2133 0.00000
28 0.3039 0.00000
29 0.5578 0.00000
30 0.8200 0.00000
31 0.9314 0.00000
32 1.2316 0.00000
33 1.4994 0.00000
34 1.6218 0.00000
35 1.7075 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1885 2.00000
2 -23.8828 2.00000
3 -23.6276 2.00000
4 -23.3066 2.00000
5 -14.1196 2.00000
6 -13.3700 2.00000
7 -12.4362 2.00000
8 -11.4678 2.00000
9 -10.5473 2.00000
10 -9.6897 2.00000
11 -9.6007 2.00000
12 -9.2736 2.00000
13 -8.9082 2.00000
14 -8.7537 2.00000
15 -8.4195 2.00000
16 -8.0841 2.00000
17 -7.8250 2.00000
18 -7.7768 2.00000
19 -7.2470 2.00000
20 -6.8752 2.00000
21 -6.7088 2.00000
22 -6.5436 2.00000
23 -6.2875 2.00306
24 -6.0140 2.06186
25 -5.9429 1.92927
26 -0.1147 0.00000
27 0.1234 0.00000
28 0.5207 0.00000
29 0.5541 0.00000
30 0.6218 0.00000
31 1.0451 0.00000
32 1.3385 0.00000
33 1.4390 0.00000
34 1.5815 0.00000
35 1.7769 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1886 2.00000
2 -23.8829 2.00000
3 -23.6275 2.00000
4 -23.3066 2.00000
5 -14.1200 2.00000
6 -13.3697 2.00000
7 -12.4353 2.00000
8 -11.4683 2.00000
9 -10.5513 2.00000
10 -9.6813 2.00000
11 -9.6036 2.00000
12 -9.2746 2.00000
13 -8.9111 2.00000
14 -8.7530 2.00000
15 -8.4167 2.00000
16 -8.0792 2.00000
17 -7.8235 2.00000
18 -7.7820 2.00000
19 -7.2467 2.00000
20 -6.8799 2.00000
21 -6.7048 2.00000
22 -6.5448 2.00000
23 -6.2860 2.00315
24 -6.0162 2.06317
25 -5.9456 1.93811
26 -0.1436 0.00000
27 0.0692 0.00000
28 0.4757 0.00000
29 0.6528 0.00000
30 0.7419 0.00000
31 0.9296 0.00000
32 1.3712 0.00000
33 1.4945 0.00000
34 1.6346 0.00000
35 1.7235 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1885 2.00000
2 -23.8828 2.00000
3 -23.6276 2.00000
4 -23.3066 2.00000
5 -14.1196 2.00000
6 -13.3702 2.00000
7 -12.4363 2.00000
8 -11.4669 2.00000
9 -10.5481 2.00000
10 -9.6884 2.00000
11 -9.5992 2.00000
12 -9.2730 2.00000
13 -8.9117 2.00000
14 -8.7543 2.00000
15 -8.4189 2.00000
16 -8.0896 2.00000
17 -7.8210 2.00000
18 -7.7726 2.00000
19 -7.2486 2.00000
20 -6.8773 2.00000
21 -6.7084 2.00000
22 -6.5444 2.00000
23 -6.2878 2.00303
24 -6.0131 2.06127
25 -5.9441 1.93327
26 -0.0043 0.00000
27 0.2074 0.00000
28 0.4479 0.00000
29 0.6413 0.00000
30 0.7381 0.00000
31 1.0042 0.00000
32 1.2312 0.00000
33 1.2782 0.00000
34 1.3986 0.00000
35 1.4958 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1884 2.00000
2 -23.8829 2.00000
3 -23.6275 2.00000
4 -23.3067 2.00000
5 -14.1196 2.00000
6 -13.3700 2.00000
7 -12.4362 2.00000
8 -11.4678 2.00000
9 -10.5471 2.00000
10 -9.6896 2.00000
11 -9.6008 2.00000
12 -9.2735 2.00000
13 -8.9082 2.00000
14 -8.7537 2.00000
15 -8.4196 2.00000
16 -8.0841 2.00000
17 -7.8249 2.00000
18 -7.7767 2.00000
19 -7.2469 2.00000
20 -6.8753 2.00000
21 -6.7084 2.00000
22 -6.5436 2.00000
23 -6.2878 2.00304
24 -6.0138 2.06173
25 -5.9429 1.92936
26 -0.1215 0.00000
27 0.1152 0.00000
28 0.5303 0.00000
29 0.7336 0.00000
30 0.8141 0.00000
31 0.9991 0.00000
32 1.1033 0.00000
33 1.3530 0.00000
34 1.4112 0.00000
35 1.6048 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1884 2.00000
2 -23.8829 2.00000
3 -23.6274 2.00000
4 -23.3066 2.00000
5 -14.1200 2.00000
6 -13.3699 2.00000
7 -12.4353 2.00000
8 -11.4674 2.00000
9 -10.5521 2.00000
10 -9.6801 2.00000
11 -9.6021 2.00000
12 -9.2739 2.00000
13 -8.9147 2.00000
14 -8.7535 2.00000
15 -8.4163 2.00000
16 -8.0844 2.00000
17 -7.8195 2.00000
18 -7.7776 2.00000
19 -7.2484 2.00000
20 -6.8823 2.00000
21 -6.7045 2.00000
22 -6.5457 2.00000
23 -6.2861 2.00315
24 -6.0155 2.06279
25 -5.9463 1.94059
26 -0.0444 0.00000
27 0.1632 0.00000
28 0.4520 0.00000
29 0.5962 0.00000
30 0.9186 0.00000
31 1.0157 0.00000
32 1.0884 0.00000
33 1.3151 0.00000
34 1.4996 0.00000
35 1.6348 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1881 2.00000
2 -23.8824 2.00000
3 -23.6272 2.00000
4 -23.3063 2.00000
5 -14.1195 2.00000
6 -13.3699 2.00000
7 -12.4361 2.00000
8 -11.4665 2.00000
9 -10.5477 2.00000
10 -9.6880 2.00000
11 -9.5990 2.00000
12 -9.2727 2.00000
13 -8.9115 2.00000
14 -8.7539 2.00000
15 -8.4188 2.00000
16 -8.0891 2.00000
17 -7.8204 2.00000
18 -7.7721 2.00000
19 -7.2479 2.00000
20 -6.8770 2.00000
21 -6.7075 2.00000
22 -6.5439 2.00000
23 -6.2873 2.00307
24 -6.0125 2.06085
25 -5.9434 1.93109
26 -0.0032 0.00000
27 0.1682 0.00000
28 0.4840 0.00000
29 0.7724 0.00000
30 0.9215 0.00000
31 1.0579 0.00000
32 1.1376 0.00000
33 1.2350 0.00000
34 1.2529 0.00000
35 1.4933 0.00000
--------------------------------------------------------------------------------------------------------
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
13.700 -16.787 -0.031 -0.023 0.005 0.039 0.029 -0.007
-16.787 20.601 0.039 0.029 -0.007 -0.050 -0.037 0.008
-0.031 0.039 -10.276 0.012 -0.055 12.698 -0.016 0.073
-0.023 0.029 0.012 -10.260 0.044 -0.016 12.676 -0.059
0.005 -0.007 -0.055 0.044 -10.378 0.073 -0.059 12.835
0.039 -0.050 12.698 -0.016 0.073 -15.611 0.021 -0.098
0.029 -0.037 -0.016 12.676 -0.059 0.021 -15.581 0.079
-0.007 0.008 0.073 -0.059 12.835 -0.098 0.079 -15.794
total augmentation occupancy for first ion, spin component: 1
3.020 0.578 0.109 0.081 -0.021 0.044 0.032 -0.008
0.578 0.140 0.101 0.074 -0.017 0.020 0.015 -0.004
0.109 0.101 2.279 -0.024 0.110 0.287 -0.016 0.075
0.081 0.074 -0.024 2.255 -0.090 -0.016 0.265 -0.061
-0.021 -0.017 0.110 -0.090 2.493 0.075 -0.061 0.428
0.044 0.020 0.287 -0.016 0.075 0.041 -0.005 0.021
0.032 0.015 -0.016 0.265 -0.061 -0.005 0.036 -0.017
-0.008 -0.004 0.075 -0.061 0.428 0.021 -0.017 0.082
------------------------ 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 667.76771 963.76538 -729.65194 -62.78860 -60.44379 -386.32181
Hartree 1332.42472 1406.49013 133.79995 -43.61753 -33.59186 -255.40527
E(xc) -203.81194 -203.26877 -204.10153 -0.02839 -0.06978 -0.37888
Local -2579.60545 -2930.09645 9.10750 105.61125 89.10255 623.64095
n-local 16.39672 16.07452 16.98855 0.39566 -0.72006 -0.56542
augment 7.29016 6.90955 7.44781 -0.05798 0.36669 0.98023
Kinetic 747.89826 728.12236 754.93438 0.08879 5.11641 18.44051
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.1067541 -4.4702310 -3.9422211 -0.3968077 -0.2398452 0.3903086
in kB -6.5797482 -7.1621028 -6.3161373 -0.6357562 -0.3842745 0.6253437
external PRESSURE = -6.6859961 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.494E+02 0.163E+03 0.785E+02 0.515E+02 -.176E+03 -.878E+02 -.197E+01 0.127E+02 0.921E+01 0.109E-03 -.424E-03 0.272E-03
-.908E+02 -.690E+02 -.491E+02 0.854E+02 0.687E+02 0.693E+02 0.558E+01 -.150E+00 -.203E+02 0.947E-03 -.119E-02 -.555E-03
0.100E+03 0.639E+02 -.111E+03 -.106E+03 -.663E+02 0.119E+03 0.543E+01 0.266E+01 -.799E+01 0.604E-03 -.272E-02 -.608E-03
0.158E+03 -.125E+03 0.688E+02 -.197E+03 0.132E+03 -.669E+02 0.393E+02 -.740E+01 -.225E+01 -.358E-03 0.810E-03 -.510E-03
0.781E+02 0.161E+03 -.528E+01 -.800E+02 -.163E+03 0.550E+01 0.178E+01 0.254E+01 -.189E+00 -.337E-03 -.137E-02 0.149E-04
-.151E+03 0.647E+02 0.582E+02 0.154E+03 -.661E+02 -.594E+02 -.355E+01 0.164E+01 0.124E+01 0.554E-03 0.608E-03 0.104E-03
0.337E+02 -.713E+02 -.141E+03 -.323E+02 0.749E+02 0.143E+03 -.110E+01 -.351E+01 -.228E+01 -.545E-03 -.600E-03 -.347E-03
-.395E+02 -.144E+03 0.601E+02 0.388E+02 0.147E+03 -.610E+02 0.853E+00 -.247E+01 0.720E+00 0.300E-03 -.914E-03 0.135E-03
0.319E+01 0.402E+02 -.331E+02 -.288E+01 -.424E+02 0.353E+02 -.253E+00 0.222E+01 -.222E+01 0.135E-04 0.615E-04 -.150E-03
0.330E+02 0.275E+02 0.320E+02 -.350E+02 -.284E+02 -.342E+02 0.196E+01 0.983E+00 0.225E+01 0.127E-03 -.595E-04 0.121E-03
-.238E+02 0.103E+02 0.477E+02 0.246E+02 -.104E+02 -.506E+02 -.851E+00 0.182E+00 0.300E+01 -.312E-04 -.816E-04 0.140E-03
-.408E+02 0.220E+02 -.213E+02 0.431E+02 -.231E+02 0.232E+02 -.229E+01 0.117E+01 -.191E+01 -.909E-04 -.112E-04 -.884E-04
0.300E+02 -.784E+01 -.437E+02 -.321E+02 0.795E+01 0.459E+02 0.210E+01 -.928E-01 -.240E+01 -.208E-03 -.120E-03 0.147E-03
-.221E+02 -.292E+02 -.336E+02 0.247E+02 0.305E+02 0.344E+02 -.269E+01 -.144E+01 -.667E+00 0.286E-03 0.927E-04 0.337E-04
0.347E+01 -.363E+02 -.192E+02 -.482E+01 0.381E+02 0.213E+02 0.142E+01 -.184E+01 -.213E+01 0.129E-03 0.130E-03 -.106E-03
0.112E+02 -.160E+02 0.423E+02 -.127E+02 0.161E+02 -.446E+02 0.161E+01 0.815E-01 0.249E+01 0.715E-04 -.168E-04 0.214E-04
-.334E+02 -.238E+02 0.129E+02 0.358E+02 0.246E+02 -.135E+02 -.277E+01 -.102E+01 0.568E+00 -.565E-04 -.255E-05 0.330E-04
-.394E+02 -.350E+02 0.743E+02 0.438E+02 0.366E+02 -.793E+02 -.510E+01 -.168E+01 0.548E+01 -.996E-05 0.616E-04 -.165E-03
-----------------------------------------------------------------------------------------------
-.394E+02 -.458E+01 0.173E+02 0.284E-13 0.114E-12 -.142E-13 0.394E+02 0.458E+01 -.173E+02 0.150E-02 -.575E-02 -.151E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72337 2.55190 4.91144 0.226979 0.035177 -0.125041
5.76221 5.03685 5.13121 0.246520 -0.498009 -0.089983
2.68267 3.64957 6.27881 -0.219233 0.257780 0.125671
1.69692 6.03335 5.28918 0.622290 -0.111280 -0.422682
3.25706 2.29174 5.59446 -0.140082 -0.042635 0.031334
6.07322 3.46257 4.70683 -0.159122 0.275801 0.066947
2.35706 5.23980 6.59771 0.228094 0.026053 -0.023587
5.73280 6.57064 4.52253 0.119753 0.083365 -0.259336
3.38518 1.24280 6.64706 0.054529 0.045448 -0.009662
2.32939 1.82708 4.52112 0.041751 0.055013 0.007491
6.47743 3.38756 3.26796 -0.065339 0.030254 0.094339
7.13747 2.92406 5.59324 0.013007 0.043191 0.031534
1.36708 5.28367 7.71123 0.012732 0.019442 -0.209672
3.64471 5.92443 6.92455 -0.124911 -0.170170 0.129307
5.06232 7.44842 5.52268 0.058181 0.020388 -0.029887
4.90233 6.53512 3.26119 0.156065 0.126009 0.127278
7.12939 7.08017 4.22919 -0.376531 -0.144155 0.043001
2.38026 6.23545 4.60018 -0.694683 -0.051673 0.512949
-----------------------------------------------------------------------------------
total drift: 0.003150 -0.007604 -0.007992
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3111146159 eV
energy without entropy= -90.3374191674 energy(sigma->0) = -90.31988280
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.979 0.005 4.218
2 1.236 2.962 0.005 4.204
3 1.231 2.985 0.004 4.220
4 1.249 2.922 0.011 4.182
5 0.669 0.959 0.317 1.945
6 0.670 0.948 0.299 1.917
7 0.673 0.950 0.290 1.913
8 0.687 0.970 0.199 1.855
9 0.151 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.151 0.001 0.000 0.152
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.149 0.001 0.000 0.150
17 0.147 0.001 0.000 0.148
18 0.149 0.005 0.000 0.155
--------------------------------------------------
tot 9.15 15.68 1.13 25.97
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.931
User time (sec): 161.035
System time (sec): 0.896
Elapsed time (sec): 162.103
Maximum memory used (kb): 896332.
Average memory used (kb): N/A
Minor page faults: 134798
Major page faults: 0
Voluntary context switches: 2389