./iterations/neb0_image05_iter235_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 07:27:52
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 0.254 0.492- 6 1.63 5 1.65
2 0.574 0.503 0.510- 6 1.64 8 1.66
3 0.271 0.366 0.630- 5 1.63 7 1.64
4 0.175 0.605 0.530- 18 0.97 7 1.65
5 0.326 0.229 0.560- 9 1.49 10 1.49 3 1.63 1 1.65
6 0.606 0.347 0.470- 12 1.49 11 1.50 1 1.63 2 1.64
7 0.237 0.523 0.660- 13 1.47 14 1.48 3 1.64 4 1.65
8 0.571 0.657 0.450- 15 1.49 17 1.50 16 1.50 2 1.66
9 0.338 0.123 0.664- 5 1.49
10 0.231 0.184 0.454- 5 1.49
11 0.648 0.335 0.327- 6 1.50
12 0.713 0.293 0.559- 6 1.49
13 0.137 0.527 0.769- 7 1.47
14 0.363 0.592 0.694- 7 1.48
15 0.501 0.745 0.548- 8 1.49
16 0.492 0.655 0.323- 8 1.50
17 0.710 0.708 0.428- 8 1.50
18 0.242 0.627 0.464- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.473394830 0.254121920 0.491527340
0.573782430 0.502870850 0.509589430
0.271322430 0.365838000 0.630055030
0.174865680 0.604734770 0.530489050
0.325746840 0.229102890 0.559789030
0.606340200 0.346688810 0.469956450
0.236521580 0.523358590 0.660482030
0.570970140 0.657482180 0.450434500
0.338098250 0.123105990 0.663586180
0.231327520 0.183615490 0.453516720
0.648084400 0.335172210 0.326831030
0.713395260 0.293376140 0.559267350
0.137258460 0.527094890 0.769270980
0.363059340 0.591821510 0.694124820
0.501415740 0.745496680 0.547906520
0.492138800 0.654621290 0.323015050
0.710293530 0.707513060 0.427586920
0.242070590 0.626502790 0.463629760
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)
0.47339483 0.25412192 0.49152734
0.57378243 0.50287085 0.50958943
0.27132243 0.36583800 0.63005503
0.17486568 0.60473477 0.53048905
0.32574684 0.22910289 0.55978903
0.60634020 0.34668881 0.46995645
0.23652158 0.52335859 0.66048203
0.57097014 0.65748218 0.45043450
0.33809825 0.12310599 0.66358618
0.23132752 0.18361549 0.45351672
0.64808440 0.33517221 0.32683103
0.71339526 0.29337614 0.55926735
0.13725846 0.52709489 0.76927098
0.36305934 0.59182151 0.69412482
0.50141574 0.74549668 0.54790652
0.49213880 0.65462129 0.32301505
0.71029353 0.70751306 0.42758692
0.24207059 0.62650279 0.46362976
position of ions in cartesian coordinates (Angst):
4.73394830 2.54121920 4.91527340
5.73782430 5.02870850 5.09589430
2.71322430 3.65838000 6.30055030
1.74865680 6.04734770 5.30489050
3.25746840 2.29102890 5.59789030
6.06340200 3.46688810 4.69956450
2.36521580 5.23358590 6.60482030
5.70970140 6.57482180 4.50434500
3.38098250 1.23105990 6.63586180
2.31327520 1.83615490 4.53516720
6.48084400 3.35172210 3.26831030
7.13395260 2.93376140 5.59267350
1.37258460 5.27094890 7.69270980
3.63059340 5.91821510 6.94124820
5.01415740 7.45496680 5.47906520
4.92138800 6.54621290 3.23015050
7.10293530 7.07513060 4.27586920
2.42070590 6.26502790 4.63629760
--------------------------------------------------------------------------------------------------------
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 4069 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3682453E+03 (-0.1430490E+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 = 917.30978878
-Hartree energ DENC = -2711.51174350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92472152
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00171463
eigenvalues EBANDS = -270.20404747
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.24525194 eV
energy without entropy = 368.24353731 energy(sigma->0) = 368.24468040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3642646E+03 (-0.3494388E+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 = 917.30978878
-Hartree energ DENC = -2711.51174350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92472152
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00163422
eigenvalues EBANDS = -634.46860103
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.98061797 eV
energy without entropy = 3.97898375 energy(sigma->0) = 3.98007323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9958785E+02 (-0.9924418E+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 = 917.30978878
-Hartree energ DENC = -2711.51174350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92472152
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01379042
eigenvalues EBANDS = -734.06860600
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.60723080 eV
energy without entropy = -95.62102122 energy(sigma->0) = -95.61182760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4517996E+01 (-0.4507035E+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 = 917.30978878
-Hartree energ DENC = -2711.51174350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92472152
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01481393
eigenvalues EBANDS = -738.58762547
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.12522675 eV
energy without entropy = -100.14004068 energy(sigma->0) = -100.13016473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8899281E-01 (-0.8895219E-01)
number of electron 49.9999926 magnetization
augmentation part 2.6724317 magnetization
Broyden mixing:
rms(total) = 0.22241E+01 rms(broyden)= 0.22230E+01
rms(prec ) = 0.27337E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.30978878
-Hartree energ DENC = -2711.51174350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92472152
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01467301
eigenvalues EBANDS = -738.67647735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21421956 eV
energy without entropy = -100.22889257 energy(sigma->0) = -100.21911056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8614365E+01 (-0.3112007E+01)
number of electron 49.9999936 magnetization
augmentation part 2.1067985 magnetization
Broyden mixing:
rms(total) = 0.11685E+01 rms(broyden)= 0.11681E+01
rms(prec ) = 0.13027E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1677
1.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.30978878
-Hartree energ DENC = -2814.19968742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.67907534
PAW double counting = 3107.78670285 -3046.19871840
entropy T*S EENTRO = 0.01931133
eigenvalues EBANDS = -632.63147787
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.59985421 eV
energy without entropy = -91.61916553 energy(sigma->0) = -91.60629131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8298552E+00 (-0.1750305E+00)
number of electron 49.9999936 magnetization
augmentation part 2.0239946 magnetization
Broyden mixing:
rms(total) = 0.48229E+00 rms(broyden)= 0.48222E+00
rms(prec ) = 0.58811E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2683
1.1303 1.4062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.30978878
-Hartree energ DENC = -2840.09837558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.75385031
PAW double counting = 4724.18873743 -4662.70247245
entropy T*S EENTRO = 0.01754774
eigenvalues EBANDS = -607.87422643
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76999901 eV
energy without entropy = -90.78754675 energy(sigma->0) = -90.77584825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3784210E+00 (-0.5536512E-01)
number of electron 49.9999936 magnetization
augmentation part 2.0459152 magnetization
Broyden mixing:
rms(total) = 0.16430E+00 rms(broyden)= 0.16428E+00
rms(prec ) = 0.22503E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4667
2.1979 1.1010 1.1010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.30978878
-Hartree energ DENC = -2855.47760870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.01185739
PAW double counting = 5456.96665932 -5395.49283918
entropy T*S EENTRO = 0.01689560
eigenvalues EBANDS = -593.36148243
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39157801 eV
energy without entropy = -90.40847361 energy(sigma->0) = -90.39720988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8373205E-01 (-0.1283195E-01)
number of electron 49.9999936 magnetization
augmentation part 2.0490563 magnetization
Broyden mixing:
rms(total) = 0.42897E-01 rms(broyden)= 0.42874E-01
rms(prec ) = 0.86040E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5270
2.3876 1.1070 1.1070 1.5063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.30978878
-Hartree energ DENC = -2871.24612988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01702672
PAW double counting = 5760.76819986 -5699.35380718
entropy T*S EENTRO = 0.01803084
eigenvalues EBANDS = -578.45610630
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30784596 eV
energy without entropy = -90.32587680 energy(sigma->0) = -90.31385624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7306170E-02 (-0.4446437E-02)
number of electron 49.9999936 magnetization
augmentation part 2.0386745 magnetization
Broyden mixing:
rms(total) = 0.32063E-01 rms(broyden)= 0.32043E-01
rms(prec ) = 0.56283E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5551
2.2643 2.2643 0.9480 1.1494 1.1494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.30978878
-Hartree energ DENC = -2879.92272986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38065785
PAW double counting = 5799.40373510 -5738.00478309
entropy T*S EENTRO = 0.02069277
eigenvalues EBANDS = -570.12305253
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30053979 eV
energy without entropy = -90.32123256 energy(sigma->0) = -90.30743738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2793800E-02 (-0.8544280E-03)
number of electron 49.9999936 magnetization
augmentation part 2.0428285 magnetization
Broyden mixing:
rms(total) = 0.14235E-01 rms(broyden)= 0.14217E-01
rms(prec ) = 0.36835E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5355
2.5822 1.9920 1.0168 1.1872 1.2175 1.2175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.30978878
-Hartree energ DENC = -2880.76937423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30890812
PAW double counting = 5740.17128228 -5678.73497984
entropy T*S EENTRO = 0.02438504
eigenvalues EBANDS = -569.24849494
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30333359 eV
energy without entropy = -90.32771863 energy(sigma->0) = -90.31146194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.5151742E-03 (-0.6312720E-03)
number of electron 49.9999936 magnetization
augmentation part 2.0449851 magnetization
Broyden mixing:
rms(total) = 0.13548E-01 rms(broyden)= 0.13536E-01
rms(prec ) = 0.29407E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5008
2.5720 2.5720 0.9351 1.1281 1.1281 1.0852 1.0852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.30978878
-Hartree energ DENC = -2883.16786988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38800565
PAW double counting = 5748.40714801 -5686.96603287
entropy T*S EENTRO = 0.02623971
eigenvalues EBANDS = -566.93627936
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30384876 eV
energy without entropy = -90.33008848 energy(sigma->0) = -90.31259533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 770
total energy-change (2. order) :-0.2625041E-02 (-0.4050150E-03)
number of electron 49.9999936 magnetization
augmentation part 2.0421492 magnetization
Broyden mixing:
rms(total) = 0.15220E-01 rms(broyden)= 0.15191E-01
rms(prec ) = 0.24076E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4323
2.7374 2.4000 1.0394 1.0394 1.1256 1.1256 0.9955 0.9955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.30978878
-Hartree energ DENC = -2884.66888820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39698379
PAW double counting = 5733.65348976 -5672.21129041
entropy T*S EENTRO = 0.02501454
eigenvalues EBANDS = -565.44672326
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30647380 eV
energy without entropy = -90.33148834 energy(sigma->0) = -90.31481198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.7050531E-03 (-0.8419847E-04)
number of electron 49.9999936 magnetization
augmentation part 2.0418545 magnetization
Broyden mixing:
rms(total) = 0.11517E-01 rms(broyden)= 0.11516E-01
rms(prec ) = 0.18431E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4942
3.0556 2.5713 1.5099 1.5099 1.1492 1.1492 0.9355 0.7834 0.7834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.30978878
-Hartree energ DENC = -2885.20454708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41651973
PAW double counting = 5739.56271466 -5678.11936896
entropy T*S EENTRO = 0.02521276
eigenvalues EBANDS = -564.93264994
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30717886 eV
energy without entropy = -90.33239161 energy(sigma->0) = -90.31558311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.3296638E-02 (-0.1633491E-03)
number of electron 49.9999936 magnetization
augmentation part 2.0415796 magnetization
Broyden mixing:
rms(total) = 0.82955E-02 rms(broyden)= 0.82920E-02
rms(prec ) = 0.13634E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4691
3.2003 2.5296 1.5728 1.5728 0.9456 0.9456 1.0851 1.0851 0.8770 0.8770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.30978878
-Hartree energ DENC = -2886.23305023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43017966
PAW double counting = 5737.08979441 -5675.64519761
entropy T*S EENTRO = 0.02494571
eigenvalues EBANDS = -563.92208741
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31047550 eV
energy without entropy = -90.33542121 energy(sigma->0) = -90.31879073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.7962641E-03 (-0.4700002E-04)
number of electron 49.9999936 magnetization
augmentation part 2.0427977 magnetization
Broyden mixing:
rms(total) = 0.52610E-02 rms(broyden)= 0.52579E-02
rms(prec ) = 0.90507E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5288
3.2908 2.7243 2.0048 2.0048 1.1834 1.1834 0.8667 0.8667 1.0473 0.8225
0.8225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.30978878
-Hartree energ DENC = -2886.33047640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42754833
PAW double counting = 5735.86661302 -5674.41943336
entropy T*S EENTRO = 0.02513736
eigenvalues EBANDS = -563.82560069
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31127176 eV
energy without entropy = -90.33640912 energy(sigma->0) = -90.31965088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 646
total energy-change (2. order) :-0.2015755E-02 (-0.4851159E-04)
number of electron 49.9999936 magnetization
augmentation part 2.0432314 magnetization
Broyden mixing:
rms(total) = 0.52478E-02 rms(broyden)= 0.52273E-02
rms(prec ) = 0.84252E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6198
5.0540 2.6303 2.1788 1.4760 1.4760 1.0874 1.0874 0.9320 0.9649 0.9649
0.7928 0.7928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.30978878
-Hartree energ DENC = -2886.53667908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42506264
PAW double counting = 5734.75984554 -5673.31161702
entropy T*S EENTRO = 0.02580343
eigenvalues EBANDS = -563.62064299
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31328751 eV
energy without entropy = -90.33909094 energy(sigma->0) = -90.32188866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.3902925E-03 (-0.1920132E-04)
number of electron 49.9999936 magnetization
augmentation part 2.0426676 magnetization
Broyden mixing:
rms(total) = 0.21687E-02 rms(broyden)= 0.21610E-02
rms(prec ) = 0.33835E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6181
5.3508 2.5682 2.5682 1.4589 1.4589 1.1839 1.1839 0.9478 0.9478 1.0088
0.9101 0.7236 0.7236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.30978878
-Hartree energ DENC = -2886.84440676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43350154
PAW double counting = 5738.68776107 -5677.24063484
entropy T*S EENTRO = 0.02540227
eigenvalues EBANDS = -563.32024107
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31367781 eV
energy without entropy = -90.33908008 energy(sigma->0) = -90.32214523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.6830362E-03 (-0.9001062E-05)
number of electron 49.9999936 magnetization
augmentation part 2.0422884 magnetization
Broyden mixing:
rms(total) = 0.17678E-02 rms(broyden)= 0.17673E-02
rms(prec ) = 0.26249E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6922
6.1332 2.9677 2.1007 2.1007 1.4772 1.4772 0.9671 0.9671 1.0875 1.0875
0.9226 0.8823 0.7598 0.7598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.30978878
-Hartree energ DENC = -2886.92017769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43551073
PAW double counting = 5741.28181257 -5679.83560481
entropy T*S EENTRO = 0.02547202
eigenvalues EBANDS = -563.24631365
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31436084 eV
energy without entropy = -90.33983286 energy(sigma->0) = -90.32285152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.4981626E-03 (-0.1031960E-04)
number of electron 49.9999936 magnetization
augmentation part 2.0427950 magnetization
Broyden mixing:
rms(total) = 0.20998E-02 rms(broyden)= 0.20991E-02
rms(prec ) = 0.29308E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7844
7.0234 3.5808 2.4520 2.1869 1.4764 1.4764 0.9348 0.9348 1.1752 1.1752
1.0722 0.9093 0.9093 0.7294 0.7294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.30978878
-Hartree energ DENC = -2886.82404231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42702783
PAW double counting = 5739.42781420 -5677.98019648
entropy T*S EENTRO = 0.02550431
eigenvalues EBANDS = -563.33590653
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31485901 eV
energy without entropy = -90.34036331 energy(sigma->0) = -90.32336044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.1430928E-03 (-0.3065479E-05)
number of electron 49.9999936 magnetization
augmentation part 2.0426751 magnetization
Broyden mixing:
rms(total) = 0.66909E-03 rms(broyden)= 0.66784E-03
rms(prec ) = 0.94770E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7830
7.4067 3.6330 2.6313 2.1495 1.4190 1.4190 1.4479 0.9652 0.9652 1.1562
1.1562 0.7427 0.7427 0.9453 0.8739 0.8739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.30978878
-Hartree energ DENC = -2886.85310692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42818926
PAW double counting = 5740.47449145 -5679.02724505
entropy T*S EENTRO = 0.02545454
eigenvalues EBANDS = -563.30772535
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31500210 eV
energy without entropy = -90.34045664 energy(sigma->0) = -90.32348695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.4898268E-04 (-0.3573196E-05)
number of electron 49.9999936 magnetization
augmentation part 2.0424860 magnetization
Broyden mixing:
rms(total) = 0.83767E-03 rms(broyden)= 0.83616E-03
rms(prec ) = 0.10509E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7272
7.5031 3.5907 2.6184 2.1207 1.4464 1.4464 1.5611 0.9487 0.9487 1.1447
1.1447 0.7413 0.7413 0.9373 0.8434 0.8434 0.7811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.30978878
-Hartree energ DENC = -2886.86865793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42913187
PAW double counting = 5740.71829537 -5679.27132235
entropy T*S EENTRO = 0.02542378
eigenvalues EBANDS = -563.29286180
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31505108 eV
energy without entropy = -90.34047486 energy(sigma->0) = -90.32352567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1782675E-04 (-0.2340299E-06)
number of electron 49.9999936 magnetization
augmentation part 2.0424968 magnetization
Broyden mixing:
rms(total) = 0.60762E-03 rms(broyden)= 0.60755E-03
rms(prec ) = 0.77910E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8145
7.7393 4.1941 2.5792 2.5792 1.7654 1.7654 1.3267 1.3267 0.9689 0.9689
0.7452 0.7452 1.1055 1.1055 0.9894 0.9894 0.8837 0.8837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.30978878
-Hartree energ DENC = -2886.86310649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42887088
PAW double counting = 5740.26872782 -5678.82176346
entropy T*S EENTRO = 0.02542382
eigenvalues EBANDS = -563.29816146
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31506891 eV
energy without entropy = -90.34049273 energy(sigma->0) = -90.32354352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 444
total energy-change (2. order) :-0.2925455E-04 (-0.1256117E-05)
number of electron 49.9999936 magnetization
augmentation part 2.0425888 magnetization
Broyden mixing:
rms(total) = 0.33889E-03 rms(broyden)= 0.33826E-03
rms(prec ) = 0.43087E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7888
7.8848 4.3551 2.6297 2.6297 1.8315 1.8315 1.3515 1.3515 0.9619 0.9619
1.1391 1.1391 0.9489 0.9489 0.7434 0.7434 0.9235 0.8062 0.8062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.30978878
-Hartree energ DENC = -2886.84350923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42798221
PAW double counting = 5739.41543710 -5677.96838930
entropy T*S EENTRO = 0.02543161
eigenvalues EBANDS = -563.31699053
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31509816 eV
energy without entropy = -90.34052977 energy(sigma->0) = -90.32357537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1399838E-05 (-0.2425691E-06)
number of electron 49.9999936 magnetization
augmentation part 2.0425888 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.30978878
-Hartree energ DENC = -2886.84648492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42813412
PAW double counting = 5739.58338298 -5678.13636049
entropy T*S EENTRO = 0.02543181
eigenvalues EBANDS = -563.31414303
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31509956 eV
energy without entropy = -90.34053137 energy(sigma->0) = -90.32357683
--------------------------------------------------------------------------------------------------------
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 -79.7634 2 -79.7939 3 -79.5990 4 -79.4802 5 -93.1505
6 -93.2044 7 -92.7760 8 -92.9287 9 -39.6662 10 -39.6912
11 -39.7408 12 -39.6797 13 -39.5785 14 -39.2357 15 -39.9043
16 -39.8903 17 -39.8653 18 -43.8440
E-fermi : -5.7803 XC(G=0): -2.6366 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2102 2.00000
2 -23.9955 2.00000
3 -23.6795 2.00000
4 -23.3388 2.00000
5 -14.1320 2.00000
6 -13.4358 2.00000
7 -12.5053 2.00000
8 -11.5737 2.00000
9 -10.5784 2.00000
10 -9.7100 2.00000
11 -9.6073 2.00000
12 -9.2755 2.00000
13 -8.9243 2.00000
14 -8.7817 2.00000
15 -8.4459 2.00000
16 -8.0893 2.00000
17 -7.8411 2.00000
18 -7.8097 2.00000
19 -7.2515 2.00000
20 -6.8905 2.00000
21 -6.7555 2.00000
22 -6.5932 2.00000
23 -6.3027 2.00138
24 -5.9907 2.05941
25 -5.9263 1.93974
26 -0.1419 0.00000
27 0.0875 0.00000
28 0.3603 0.00000
29 0.5870 0.00000
30 0.7113 0.00000
31 1.3062 0.00000
32 1.4008 0.00000
33 1.5768 0.00000
34 1.6876 0.00000
35 1.8563 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2107 2.00000
2 -23.9960 2.00000
3 -23.6800 2.00000
4 -23.3393 2.00000
5 -14.1322 2.00000
6 -13.4362 2.00000
7 -12.5060 2.00000
8 -11.5735 2.00000
9 -10.5793 2.00000
10 -9.7090 2.00000
11 -9.6064 2.00000
12 -9.2755 2.00000
13 -8.9282 2.00000
14 -8.7830 2.00000
15 -8.4464 2.00000
16 -8.0942 2.00000
17 -7.8383 2.00000
18 -7.8059 2.00000
19 -7.2539 2.00000
20 -6.8934 2.00000
21 -6.7560 2.00000
22 -6.5947 2.00000
23 -6.3034 2.00136
24 -5.9912 2.05978
25 -5.9282 1.94589
26 -0.0555 0.00000
27 0.2520 0.00000
28 0.3318 0.00000
29 0.5810 0.00000
30 0.8307 0.00000
31 0.9360 0.00000
32 1.2318 0.00000
33 1.5389 0.00000
34 1.6340 0.00000
35 1.7189 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2106 2.00000
2 -23.9960 2.00000
3 -23.6800 2.00000
4 -23.3393 2.00000
5 -14.1318 2.00000
6 -13.4363 2.00000
7 -12.5068 2.00000
8 -11.5739 2.00000
9 -10.5745 2.00000
10 -9.7187 2.00000
11 -9.6050 2.00000
12 -9.2750 2.00000
13 -8.9217 2.00000
14 -8.7829 2.00000
15 -8.4492 2.00000
16 -8.0957 2.00000
17 -7.8420 2.00000
18 -7.8059 2.00000
19 -7.2520 2.00000
20 -6.8860 2.00000
21 -6.7600 2.00000
22 -6.5928 2.00000
23 -6.3058 2.00129
24 -5.9891 2.05820
25 -5.9246 1.93426
26 -0.1165 0.00000
27 0.1473 0.00000
28 0.5363 0.00000
29 0.5700 0.00000
30 0.6347 0.00000
31 1.0758 0.00000
32 1.3396 0.00000
33 1.4465 0.00000
34 1.5953 0.00000
35 1.7804 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2107 2.00000
2 -23.9961 2.00000
3 -23.6800 2.00000
4 -23.3392 2.00000
5 -14.1322 2.00000
6 -13.4360 2.00000
7 -12.5058 2.00000
8 -11.5743 2.00000
9 -10.5786 2.00000
10 -9.7103 2.00000
11 -9.6078 2.00000
12 -9.2760 2.00000
13 -8.9247 2.00000
14 -8.7823 2.00000
15 -8.4465 2.00000
16 -8.0898 2.00000
17 -7.8416 2.00000
18 -7.8105 2.00000
19 -7.2520 2.00000
20 -6.8914 2.00000
21 -6.7560 2.00000
22 -6.5938 2.00000
23 -6.3037 2.00135
24 -5.9913 2.05984
25 -5.9273 1.94303
26 -0.1457 0.00000
27 0.1026 0.00000
28 0.4933 0.00000
29 0.6687 0.00000
30 0.7495 0.00000
31 0.9431 0.00000
32 1.3747 0.00000
33 1.5153 0.00000
34 1.6662 0.00000
35 1.7386 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2106 2.00000
2 -23.9959 2.00000
3 -23.6801 2.00000
4 -23.3393 2.00000
5 -14.1318 2.00000
6 -13.4365 2.00000
7 -12.5070 2.00000
8 -11.5731 2.00000
9 -10.5750 2.00000
10 -9.7173 2.00000
11 -9.6035 2.00000
12 -9.2746 2.00000
13 -8.9250 2.00000
14 -8.7837 2.00000
15 -8.4489 2.00000
16 -8.1003 2.00000
17 -7.8387 2.00000
18 -7.8015 2.00000
19 -7.2537 2.00000
20 -6.8877 2.00000
21 -6.7596 2.00000
22 -6.5937 2.00000
23 -6.3059 2.00128
24 -5.9884 2.05771
25 -5.9260 1.93886
26 -0.0193 0.00000
27 0.2512 0.00000
28 0.4682 0.00000
29 0.6480 0.00000
30 0.7502 0.00000
31 1.0153 0.00000
32 1.2363 0.00000
33 1.2902 0.00000
34 1.4162 0.00000
35 1.5411 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2106 2.00000
2 -23.9960 2.00000
3 -23.6800 2.00000
4 -23.3393 2.00000
5 -14.1318 2.00000
6 -13.4364 2.00000
7 -12.5068 2.00000
8 -11.5740 2.00000
9 -10.5743 2.00000
10 -9.7185 2.00000
11 -9.6051 2.00000
12 -9.2750 2.00000
13 -8.9217 2.00000
14 -8.7829 2.00000
15 -8.4493 2.00000
16 -8.0957 2.00000
17 -7.8419 2.00000
18 -7.8058 2.00000
19 -7.2519 2.00000
20 -6.8860 2.00000
21 -6.7596 2.00000
22 -6.5928 2.00000
23 -6.3061 2.00128
24 -5.9888 2.05802
25 -5.9247 1.93461
26 -0.1205 0.00000
27 0.1354 0.00000
28 0.5544 0.00000
29 0.7496 0.00000
30 0.8330 0.00000
31 1.0064 0.00000
32 1.1114 0.00000
33 1.3569 0.00000
34 1.4259 0.00000
35 1.6247 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2106 2.00000
2 -23.9960 2.00000
3 -23.6799 2.00000
4 -23.3393 2.00000
5 -14.1322 2.00000
6 -13.4362 2.00000
7 -12.5060 2.00000
8 -11.5735 2.00000
9 -10.5792 2.00000
10 -9.7090 2.00000
11 -9.6064 2.00000
12 -9.2756 2.00000
13 -8.9281 2.00000
14 -8.7829 2.00000
15 -8.4463 2.00000
16 -8.0943 2.00000
17 -7.8383 2.00000
18 -7.8058 2.00000
19 -7.2538 2.00000
20 -6.8936 2.00000
21 -6.7556 2.00000
22 -6.5948 2.00000
23 -6.3036 2.00136
24 -5.9907 2.05944
25 -5.9283 1.94621
26 -0.0585 0.00000
27 0.2127 0.00000
28 0.4749 0.00000
29 0.6116 0.00000
30 0.9308 0.00000
31 1.0231 0.00000
32 1.0953 0.00000
33 1.3252 0.00000
34 1.5099 0.00000
35 1.6635 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2103 2.00000
2 -23.9955 2.00000
3 -23.6797 2.00000
4 -23.3390 2.00000
5 -14.1317 2.00000
6 -13.4362 2.00000
7 -12.5068 2.00000
8 -11.5727 2.00000
9 -10.5746 2.00000
10 -9.7169 2.00000
11 -9.6034 2.00000
12 -9.2743 2.00000
13 -8.9248 2.00000
14 -8.7832 2.00000
15 -8.4488 2.00000
16 -8.0999 2.00000
17 -7.8381 2.00000
18 -7.8009 2.00000
19 -7.2530 2.00000
20 -6.8875 2.00000
21 -6.7587 2.00000
22 -6.5931 2.00000
23 -6.3053 2.00130
24 -5.9877 2.05710
25 -5.9255 1.93732
26 -0.0187 0.00000
27 0.2111 0.00000
28 0.5034 0.00000
29 0.7975 0.00000
30 0.9312 0.00000
31 1.0639 0.00000
32 1.1349 0.00000
33 1.2538 0.00000
34 1.2613 0.00000
35 1.5376 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
13.693 -16.779 -0.033 -0.021 0.005 0.042 0.027 -0.007
-16.779 20.589 0.042 0.027 -0.007 -0.053 -0.034 0.008
-0.033 0.042 -10.269 0.012 -0.055 12.688 -0.016 0.073
-0.021 0.027 0.012 -10.251 0.044 -0.016 12.664 -0.059
0.005 -0.007 -0.055 0.044 -10.369 0.073 -0.059 12.821
0.042 -0.053 12.688 -0.016 0.073 -15.596 0.022 -0.098
0.027 -0.034 -0.016 12.664 -0.059 0.022 -15.563 0.079
-0.007 0.008 0.073 -0.059 12.821 -0.098 0.079 -15.775
total augmentation occupancy for first ion, spin component: 1
3.019 0.578 0.117 0.075 -0.017 0.047 0.030 -0.007
0.578 0.140 0.107 0.069 -0.018 0.021 0.014 -0.003
0.117 0.107 2.283 -0.024 0.111 0.289 -0.016 0.075
0.075 0.069 -0.024 2.255 -0.089 -0.016 0.265 -0.061
-0.017 -0.018 0.111 -0.089 2.489 0.075 -0.061 0.426
0.047 0.021 0.289 -0.016 0.075 0.041 -0.005 0.021
0.030 0.014 -0.016 0.265 -0.061 -0.005 0.036 -0.017
-0.007 -0.003 0.075 -0.061 0.426 0.021 -0.017 0.081
------------------------ 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 648.40610 991.64743 -722.74573 -63.84817 -68.21722 -400.75264
Hartree 1317.69583 1425.39455 143.76755 -45.07152 -37.93072 -266.17842
E(xc) -204.16218 -203.59175 -204.43579 -0.03295 -0.08623 -0.37945
Local -2545.93868 -2976.04565 -8.11797 108.53370 100.61825 648.32363
n-local 16.49148 16.47321 16.61580 0.42558 -0.57116 -0.52979
augment 7.34016 6.88627 7.54398 -0.07306 0.38527 0.99434
Kinetic 749.98527 728.27829 757.33414 0.05633 5.51701 18.62261
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6489649 -3.4245944 -2.5049613 -0.0100789 -0.2847866 0.1002727
in kB -4.2441116 -5.4868076 -4.0133922 -0.0161482 -0.4562786 0.1606546
external PRESSURE = -4.5814371 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
-----------------------------------------------------------------------------------------------
-.487E+02 0.167E+03 0.766E+02 0.508E+02 -.181E+03 -.853E+02 -.235E+01 0.134E+02 0.869E+01 0.157E-03 -.945E-03 -.329E-03
-.905E+02 -.717E+02 -.436E+02 0.848E+02 0.722E+02 0.630E+02 0.586E+01 -.474E+00 -.194E+02 0.608E-03 -.407E-03 -.123E-02
0.968E+02 0.660E+02 -.114E+03 -.101E+03 -.690E+02 0.123E+03 0.392E+01 0.278E+01 -.863E+01 0.349E-03 -.193E-02 0.550E-04
0.160E+03 -.126E+03 0.690E+02 -.200E+03 0.133E+03 -.669E+02 0.390E+02 -.734E+01 -.233E+01 0.316E-03 0.222E-03 -.495E-03
0.801E+02 0.159E+03 -.375E+01 -.820E+02 -.162E+03 0.410E+01 0.198E+01 0.297E+01 -.313E+00 0.101E-02 -.319E-03 -.250E-03
-.153E+03 0.647E+02 0.587E+02 0.157E+03 -.662E+02 -.598E+02 -.303E+01 0.137E+01 0.117E+01 -.332E-03 -.254E-02 -.467E-03
0.383E+02 -.693E+02 -.142E+03 -.367E+02 0.730E+02 0.144E+03 -.125E+01 -.355E+01 -.230E+01 -.155E-04 -.743E-03 0.206E-03
-.396E+02 -.143E+03 0.589E+02 0.392E+02 0.146E+03 -.601E+02 0.502E+00 -.303E+01 0.117E+01 0.189E-04 0.153E-02 -.736E-03
0.352E+01 0.404E+02 -.327E+02 -.322E+01 -.426E+02 0.349E+02 -.247E+00 0.226E+01 -.221E+01 0.731E-04 0.495E-04 -.405E-04
0.335E+02 0.271E+02 0.316E+02 -.354E+02 -.279E+02 -.338E+02 0.200E+01 0.975E+00 0.222E+01 0.176E-03 -.978E-05 0.605E-04
-.243E+02 0.111E+02 0.475E+02 0.251E+02 -.113E+02 -.505E+02 -.884E+00 0.280E+00 0.299E+01 -.593E-04 -.156E-03 0.450E-04
-.412E+02 0.216E+02 -.214E+02 0.434E+02 -.226E+02 0.233E+02 -.226E+01 0.115E+01 -.188E+01 -.111E-03 -.102E-03 -.690E-04
0.311E+02 -.765E+01 -.439E+02 -.335E+02 0.777E+01 0.463E+02 0.218E+01 -.817E-01 -.245E+01 -.954E-04 -.991E-04 0.115E-03
-.228E+02 -.296E+02 -.345E+02 0.257E+02 0.310E+02 0.354E+02 -.275E+01 -.150E+01 -.702E+00 0.128E-03 0.633E-04 0.917E-04
0.371E+01 -.364E+02 -.184E+02 -.519E+01 0.383E+02 0.205E+02 0.147E+01 -.188E+01 -.209E+01 0.340E-04 0.158E-03 -.699E-04
0.106E+02 -.161E+02 0.429E+02 -.121E+02 0.161E+02 -.455E+02 0.158E+01 0.701E-01 0.260E+01 0.321E-04 0.605E-04 -.843E-05
-.344E+02 -.241E+02 0.116E+02 0.371E+02 0.251E+02 -.121E+02 -.289E+01 -.104E+01 0.453E+00 -.949E-04 0.334E-04 -.274E-04
-.406E+02 -.374E+02 0.748E+02 0.459E+02 0.394E+02 -.806E+02 -.548E+01 -.196E+01 0.579E+01 0.217E-03 0.852E-04 -.238E-03
-----------------------------------------------------------------------------------------------
-.374E+02 -.441E+01 0.173E+02 0.000E+00 -.284E-13 0.711E-13 0.374E+02 0.442E+01 -.173E+02 0.241E-02 -.505E-02 -.339E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73395 2.54122 4.91527 -0.211469 -0.117367 -0.035067
5.73782 5.02871 5.09589 0.125173 0.008799 -0.029773
2.71322 3.65838 6.30055 -0.176031 -0.201270 -0.061630
1.74866 6.04735 5.30489 -0.169663 -0.157612 -0.189991
3.25747 2.29103 5.59789 0.026009 0.081224 0.035512
6.06340 3.46689 4.69956 0.170536 -0.120127 0.040694
2.36522 5.23359 6.60482 0.385497 0.104060 0.045257
5.70970 6.57482 4.50435 0.098234 -0.139512 -0.080196
3.38098 1.23106 6.63586 0.058755 0.036843 0.031072
2.31328 1.83615 4.53517 0.058385 0.101507 -0.017474
6.48084 3.35172 3.26831 -0.068986 0.086235 0.050326
7.13395 2.93376 5.59267 -0.039059 0.119773 -0.003746
1.37258 5.27095 7.69271 -0.216376 0.033002 0.010336
3.63059 5.91822 6.94125 0.161458 -0.035504 0.262048
5.01416 7.45497 5.47907 -0.001503 0.009701 0.051759
4.92139 6.54621 3.23015 0.069905 0.114084 -0.024804
7.10294 7.07513 4.27587 -0.133962 -0.034489 -0.047066
2.42071 6.26503 4.63630 -0.136903 0.110652 -0.037257
-----------------------------------------------------------------------------------
total drift: -0.022101 0.000259 -0.002809
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3150995625 eV
energy without entropy= -90.3405313685 energy(sigma->0) = -90.32357683
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.968 0.005 4.208
3 1.231 2.988 0.004 4.223
4 1.247 2.941 0.011 4.199
5 0.669 0.954 0.311 1.933
6 0.670 0.957 0.309 1.936
7 0.676 0.971 0.305 1.951
8 0.688 0.976 0.199 1.863
9 0.152 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 0.151 0.001 0.000 0.152
13 0.154 0.001 0.000 0.154
14 0.155 0.001 0.000 0.156
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.149 0.001 0.000 0.150
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
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): 161.004
User time (sec): 160.136
System time (sec): 0.868
Elapsed time (sec): 161.371
Maximum memory used (kb): 896728.
Average memory used (kb): N/A
Minor page faults: 145684
Major page faults: 0
Voluntary context switches: 4154