iterations/neb0_image05_iter3_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 2024.09.29 20:35:20
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 0.470 0.230 0.484- 6 1.61 5 1.65
2 0.563 0.463 0.381- 8 1.61 6 1.68
3 0.331 0.362 0.665- 5 1.56 7 1.68
4 0.321 0.623 0.583- 7 1.71
5 0.331 0.235 0.573- 9 1.48 10 1.48 3 1.56 1 1.65
6 0.603 0.310 0.439- 11 1.48 12 1.48 1 1.61 2 1.68
7 0.275 0.515 0.707- 14 1.44 13 1.44 3 1.68 4 1.71
8 0.518 0.615 0.410- 17 1.42 16 1.47 2 1.61
9 0.330 0.117 0.662- 5 1.48
10 0.216 0.235 0.480- 5 1.48
11 0.667 0.237 0.328- 6 1.48
12 0.694 0.328 0.555- 6 1.48
13 0.131 0.509 0.706- 7 1.44
14 0.344 0.551 0.828- 7 1.44
15 0.353 0.793 0.372-
16 0.554 0.692 0.291- 8 1.47
17 0.584 0.678 0.520- 8 1.42
18 0.322 0.781 0.547-
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)
0.470271470 0.230420680 0.483655000
0.563467930 0.463090190 0.381062130
0.330909150 0.361516860 0.664570210
0.321010690 0.623404920 0.582880330
0.331413390 0.234528800 0.573187480
0.603404060 0.310289490 0.439438200
0.275451040 0.514901850 0.706845890
0.518252230 0.614687190 0.410470750
0.330116560 0.116562710 0.662187630
0.216110870 0.235220960 0.479939370
0.666798000 0.237332510 0.327966930
0.694411960 0.327798910 0.554787000
0.131294850 0.508845050 0.705794110
0.343764090 0.551148950 0.828386040
0.353284740 0.792580800 0.372174020
0.554314310 0.691991030 0.290546000
0.583925910 0.677602510 0.520144060
0.321884880 0.780594550 0.547022870
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)
0.47027147 0.23042068 0.48365500
0.56346793 0.46309019 0.38106213
0.33090915 0.36151686 0.66457021
0.32101069 0.62340492 0.58288033
0.33141339 0.23452880 0.57318748
0.60340406 0.31028949 0.43943820
0.27545104 0.51490185 0.70684589
0.51825223 0.61468719 0.41047075
0.33011656 0.11656271 0.66218763
0.21611087 0.23522096 0.47993937
0.66679800 0.23733251 0.32796693
0.69441196 0.32779891 0.55478700
0.13129485 0.50884505 0.70579411
0.34376409 0.55114895 0.82838604
0.35328474 0.79258080 0.37217402
0.55431431 0.69199103 0.29054600
0.58392591 0.67760251 0.52014406
0.32188488 0.78059455 0.54702287
position of ions in cartesian coordinates (Angst):
4.70271470 2.30420680 4.83655000
5.63467930 4.63090190 3.81062130
3.30909150 3.61516860 6.64570210
3.21010690 6.23404920 5.82880330
3.31413390 2.34528800 5.73187480
6.03404060 3.10289490 4.39438200
2.75451040 5.14901850 7.06845890
5.18252230 6.14687190 4.10470750
3.30116560 1.16562710 6.62187630
2.16110870 2.35220960 4.79939370
6.66798000 2.37332510 3.27966930
6.94411960 3.27798910 5.54787000
1.31294850 5.08845050 7.05794110
3.43764090 5.51148950 8.28386040
3.53284740 7.92580800 3.72174020
5.54314310 6.91991030 2.90546000
5.83925910 6.77602510 5.20144060
3.21884880 7.80594550 5.47022870
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1336
Maximum index for augmentation-charges 4064 (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) : 0.3642262E+03 (-0.1420415E+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 = 911.02738115
-Hartree energ DENC = -2718.42642965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.01620394
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01613059
eigenvalues EBANDS = -260.09967556
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.22616727 eV
energy without entropy = 364.24229787 energy(sigma->0) = 364.23154414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3561085E+03 (-0.3440358E+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 = 911.02738115
-Hartree energ DENC = -2718.42642965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.01620394
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00281480
eigenvalues EBANDS = -616.22713038
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8.11765785 eV
energy without entropy = 8.11484305 energy(sigma->0) = 8.11671959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.9828047E+02 (-0.9751161E+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 = 911.02738115
-Hartree energ DENC = -2718.42642965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.01620394
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01307219
eigenvalues EBANDS = -714.51785772
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16281210 eV
energy without entropy = -90.17588429 energy(sigma->0) = -90.16716950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4617095E+01 (-0.4598073E+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 = 911.02738115
-Hartree energ DENC = -2718.42642965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.01620394
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160791
eigenvalues EBANDS = -719.13348883
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.77990750 eV
energy without entropy = -94.79151541 energy(sigma->0) = -94.78377680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9871609E-01 (-0.9867997E-01)
number of electron 50.0000021 magnetization
augmentation part 2.6486741 magnetization
Broyden mixing:
rms(total) = 0.22355E+01 rms(broyden)= 0.22346E+01
rms(prec ) = 0.27699E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.02738115
-Hartree energ DENC = -2718.42642965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.01620394
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160645
eigenvalues EBANDS = -719.23220347
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.87862359 eV
energy without entropy = -94.89023004 energy(sigma->0) = -94.88249240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 668
total energy-change (2. order) : 0.8730047E+01 (-0.3263964E+01)
number of electron 50.0000020 magnetization
augmentation part 1.9869923 magnetization
Broyden mixing:
rms(total) = 0.11829E+01 rms(broyden)= 0.11824E+01
rms(prec ) = 0.13230E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0606
1.0606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.02738115
-Hartree energ DENC = -2821.42074633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.63312216
PAW double counting = 3069.45136289 -3007.78718404
entropy T*S EENTRO = 0.01281102
eigenvalues EBANDS = -612.70047418
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.14857614 eV
energy without entropy = -86.16138717 energy(sigma->0) = -86.15284649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8147726E+00 (-0.2637562E+00)
number of electron 50.0000020 magnetization
augmentation part 1.9791165 magnetization
Broyden mixing:
rms(total) = 0.51312E+00 rms(broyden)= 0.51305E+00
rms(prec ) = 0.62939E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2343
0.9376 1.5310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.02738115
-Hartree energ DENC = -2834.55079519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.92033158
PAW double counting = 4429.01145682 -4367.30822215
entropy T*S EENTRO = 0.01170829
eigenvalues EBANDS = -600.08081524
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.33380354 eV
energy without entropy = -85.34551183 energy(sigma->0) = -85.33770630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4233718E+00 (-0.7570282E-01)
number of electron 50.0000020 magnetization
augmentation part 1.9640556 magnetization
Broyden mixing:
rms(total) = 0.18510E+00 rms(broyden)= 0.18508E+00
rms(prec ) = 0.24344E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3298
1.9576 1.1476 0.8841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.02738115
-Hartree energ DENC = -2853.72058552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.35239814
PAW double counting = 5290.66032274 -5229.00879993
entropy T*S EENTRO = 0.01172259
eigenvalues EBANDS = -581.86802216
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.91043179 eV
energy without entropy = -84.92215438 energy(sigma->0) = -84.91433932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.6930658E-01 (-0.1987946E-01)
number of electron 50.0000020 magnetization
augmentation part 1.9795040 magnetization
Broyden mixing:
rms(total) = 0.65962E-01 rms(broyden)= 0.65937E-01
rms(prec ) = 0.11088E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3923
2.2470 0.8579 1.2321 1.2321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.02738115
-Hartree energ DENC = -2864.84734151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.07156784
PAW double counting = 5555.00628830 -5493.36925559
entropy T*S EENTRO = 0.01173395
eigenvalues EBANDS = -571.37665054
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.84112521 eV
energy without entropy = -84.85285916 energy(sigma->0) = -84.84503653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1648090E-01 (-0.6093790E-02)
number of electron 50.0000020 magnetization
augmentation part 1.9700317 magnetization
Broyden mixing:
rms(total) = 0.37739E-01 rms(broyden)= 0.37711E-01
rms(prec ) = 0.69391E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3071
2.2524 1.4910 0.8336 0.9794 0.9794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.02738115
-Hartree energ DENC = -2873.09022495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.46805378
PAW double counting = 5622.21543175 -5560.61174699
entropy T*S EENTRO = 0.01174084
eigenvalues EBANDS = -563.48043109
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.82464432 eV
energy without entropy = -84.83638516 energy(sigma->0) = -84.82855793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) : 0.9295044E-03 (-0.9501251E-03)
number of electron 50.0000020 magnetization
augmentation part 1.9669195 magnetization
Broyden mixing:
rms(total) = 0.21411E-01 rms(broyden)= 0.21402E-01
rms(prec ) = 0.48336E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4220
2.4537 2.2431 0.8803 0.8803 1.0372 1.0372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.02738115
-Hartree energ DENC = -2874.98289333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.50358364
PAW double counting = 5605.28154436 -5543.66600756
entropy T*S EENTRO = 0.01175190
eigenvalues EBANDS = -561.63422618
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.82371481 eV
energy without entropy = -84.83546672 energy(sigma->0) = -84.82763211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 593
total energy-change (2. order) :-0.2906211E-02 (-0.1064879E-02)
number of electron 50.0000020 magnetization
augmentation part 1.9730579 magnetization
Broyden mixing:
rms(total) = 0.15167E-01 rms(broyden)= 0.15157E-01
rms(prec ) = 0.30013E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3915
2.4600 2.4600 1.0450 1.0450 0.9072 0.9115 0.9115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.02738115
-Hartree energ DENC = -2878.43976357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.58047415
PAW double counting = 5569.36375253 -5507.72700484
entropy T*S EENTRO = 0.01174445
eigenvalues EBANDS = -558.27835609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.82662102 eV
energy without entropy = -84.83836548 energy(sigma->0) = -84.83053584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 695
total energy-change (2. order) :-0.3384560E-02 (-0.1800210E-03)
number of electron 50.0000020 magnetization
augmentation part 1.9700899 magnetization
Broyden mixing:
rms(total) = 0.87795E-02 rms(broyden)= 0.87774E-02
rms(prec ) = 0.19445E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5382
3.2110 2.4916 1.8075 0.9982 0.9982 1.0800 0.8595 0.8595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.02738115
-Hartree energ DENC = -2880.19653174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.61959417
PAW double counting = 5563.61299459 -5501.97508159
entropy T*S EENTRO = 0.01174903
eigenvalues EBANDS = -556.56526239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.83000558 eV
energy without entropy = -84.84175462 energy(sigma->0) = -84.83392193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 643
total energy-change (2. order) :-0.3956652E-02 (-0.2762869E-03)
number of electron 50.0000020 magnetization
augmentation part 1.9691323 magnetization
Broyden mixing:
rms(total) = 0.83965E-02 rms(broyden)= 0.83908E-02
rms(prec ) = 0.13029E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5308
3.5127 2.6077 1.9555 1.0595 1.0595 0.8612 0.8612 0.9302 0.9302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.02738115
-Hartree energ DENC = -2882.04625184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.65307606
PAW double counting = 5563.71305913 -5502.06984441
entropy T*S EENTRO = 0.01174583
eigenvalues EBANDS = -554.75827936
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.83396223 eV
energy without entropy = -84.84570807 energy(sigma->0) = -84.83787751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.1578048E-02 (-0.5802029E-04)
number of electron 50.0000020 magnetization
augmentation part 1.9699775 magnetization
Broyden mixing:
rms(total) = 0.32179E-02 rms(broyden)= 0.32160E-02
rms(prec ) = 0.64384E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6404
4.5888 2.5431 2.2901 1.1970 1.1970 1.0000 1.0000 0.8944 0.8468 0.8468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.02738115
-Hartree energ DENC = -2882.37374218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.65048789
PAW double counting = 5559.91135607 -5498.26644576
entropy T*S EENTRO = 0.01174681
eigenvalues EBANDS = -554.43147546
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.83554028 eV
energy without entropy = -84.84728709 energy(sigma->0) = -84.83945589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.1951161E-02 (-0.5564859E-04)
number of electron 50.0000020 magnetization
augmentation part 1.9704009 magnetization
Broyden mixing:
rms(total) = 0.34830E-02 rms(broyden)= 0.34805E-02
rms(prec ) = 0.52367E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6721
5.3172 2.6736 2.2400 1.6044 0.9522 0.9522 0.9507 0.8626 0.8626 0.9890
0.9890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.02738115
-Hartree energ DENC = -2882.67942707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.65112642
PAW double counting = 5562.04532248 -5500.40074402
entropy T*S EENTRO = 0.01174682
eigenvalues EBANDS = -554.12804842
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.83749144 eV
energy without entropy = -84.84923826 energy(sigma->0) = -84.84140705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.8924667E-03 (-0.6029996E-05)
number of electron 50.0000020 magnetization
augmentation part 1.9704510 magnetization
Broyden mixing:
rms(total) = 0.20924E-02 rms(broyden)= 0.20922E-02
rms(prec ) = 0.32314E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8016
6.3597 2.6487 2.6487 1.9004 1.0318 1.0318 1.1471 1.1471 1.1345 0.8493
0.8493 0.8707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.02738115
-Hartree energ DENC = -2882.70126299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.64639526
PAW double counting = 5561.29157993 -5499.64685310
entropy T*S EENTRO = 0.01174622
eigenvalues EBANDS = -554.10252158
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.83838391 eV
energy without entropy = -84.85013013 energy(sigma->0) = -84.84229932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.8511557E-03 (-0.2548607E-04)
number of electron 50.0000020 magnetization
augmentation part 1.9700861 magnetization
Broyden mixing:
rms(total) = 0.19147E-02 rms(broyden)= 0.19122E-02
rms(prec ) = 0.26000E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7898
6.8214 3.0615 2.4188 2.0348 1.3304 1.0448 1.0448 1.0432 1.0432 0.8783
0.8783 0.8340 0.8340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.02738115
-Hartree energ DENC = -2882.74676913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.64597131
PAW double counting = 5563.75316161 -5502.10867826
entropy T*S EENTRO = 0.01174599
eigenvalues EBANDS = -554.05719893
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.83923507 eV
energy without entropy = -84.85098106 energy(sigma->0) = -84.84315040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1825821E-03 (-0.2790148E-05)
number of electron 50.0000020 magnetization
augmentation part 1.9701586 magnetization
Broyden mixing:
rms(total) = 0.92559E-03 rms(broyden)= 0.92535E-03
rms(prec ) = 0.12950E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8374
7.1009 3.2652 2.3360 2.3360 1.6406 1.1618 1.1618 1.0564 1.0564 1.2008
0.8499 0.8499 0.8538 0.8538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.02738115
-Hartree energ DENC = -2882.72641864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.64454238
PAW double counting = 5563.39238953 -5501.74783241
entropy T*S EENTRO = 0.01174611
eigenvalues EBANDS = -554.07637697
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.83941765 eV
energy without entropy = -84.85116376 energy(sigma->0) = -84.84333302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 603
total energy-change (2. order) :-0.2090194E-03 (-0.7607314E-05)
number of electron 50.0000020 magnetization
augmentation part 1.9701780 magnetization
Broyden mixing:
rms(total) = 0.99094E-03 rms(broyden)= 0.98968E-03
rms(prec ) = 0.12746E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8656
7.2706 4.0889 2.4759 2.4759 1.7960 1.0967 1.0967 1.0054 1.0054 1.2319
0.8695 0.8695 0.9166 0.9166 0.8679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.02738115
-Hartree energ DENC = -2882.71206095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.64394323
PAW double counting = 5563.38949107 -5501.74501222
entropy T*S EENTRO = 0.01174607
eigenvalues EBANDS = -554.09026621
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.83962667 eV
energy without entropy = -84.85137274 energy(sigma->0) = -84.84354202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 493
total energy-change (2. order) :-0.3630984E-04 (-0.5785896E-06)
number of electron 50.0000020 magnetization
augmentation part 1.9701740 magnetization
Broyden mixing:
rms(total) = 0.49827E-03 rms(broyden)= 0.49818E-03
rms(prec ) = 0.64353E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8540
7.5281 4.2499 2.4912 2.4912 1.7941 1.1402 1.1402 1.3858 1.0137 1.0137
1.0308 1.0308 0.8553 0.8553 0.8505 0.7924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.02738115
-Hartree energ DENC = -2882.71171780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.64391115
PAW double counting = 5563.32172991 -5501.67720063
entropy T*S EENTRO = 0.01174607
eigenvalues EBANDS = -554.09066404
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.83966298 eV
energy without entropy = -84.85140905 energy(sigma->0) = -84.84357834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1972467E-04 (-0.1514132E-05)
number of electron 50.0000020 magnetization
augmentation part 1.9701846 magnetization
Broyden mixing:
rms(total) = 0.34958E-03 rms(broyden)= 0.34881E-03
rms(prec ) = 0.44669E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8679
7.6999 4.5840 2.8077 2.3301 1.8154 1.8154 1.0686 1.0686 1.0026 1.0026
1.0615 1.0615 1.0179 0.8540 0.8540 0.8790 0.8323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.02738115
-Hartree energ DENC = -2882.71082004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.64394210
PAW double counting = 5563.08804418 -5501.44349513
entropy T*S EENTRO = 0.01174607
eigenvalues EBANDS = -554.09163224
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.83968270 eV
energy without entropy = -84.85142878 energy(sigma->0) = -84.84359806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 444
total energy-change (2. order) :-0.1218021E-04 (-0.2415404E-06)
number of electron 50.0000020 magnetization
augmentation part 1.9701850 magnetization
Broyden mixing:
rms(total) = 0.20897E-03 rms(broyden)= 0.20893E-03
rms(prec ) = 0.26948E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8842
7.8689 4.9198 2.9668 2.3507 2.1645 1.8375 1.0870 1.0870 1.0151 1.0151
1.0566 1.0566 1.1344 0.9519 0.8486 0.8486 0.8531 0.8531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.02738115
-Hartree energ DENC = -2882.71477354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.64422213
PAW double counting = 5562.98378558 -5501.33933679
entropy T*S EENTRO = 0.01174609
eigenvalues EBANDS = -554.08787070
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.83969488 eV
energy without entropy = -84.85144098 energy(sigma->0) = -84.84361025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.3188393E-05 (-0.1686944E-06)
number of electron 50.0000020 magnetization
augmentation part 1.9701850 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.02738115
-Hartree energ DENC = -2882.71482600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.64424743
PAW double counting = 5562.95179488 -5501.30738799
entropy T*S EENTRO = 0.01174611
eigenvalues EBANDS = -554.08780486
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.83969807 eV
energy without entropy = -84.85144418 energy(sigma->0) = -84.84361344
--------------------------------------------------------------------------------------------------------
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 -79.8024 2 -80.5119 3 -79.7245 4 -78.5929 5 -92.9177
6 -93.4621 7 -92.8639 8 -94.0501 9 -39.5140 10 -39.5423
11 -40.0152 12 -39.9939 13 -39.8442 14 -39.8891 15 -38.6685
16 -40.2291 17 -40.4988 18 -40.9416
E-fermi : -4.6275 XC(G=0): -2.6833 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6064 2.00000
2 -24.1386 2.00000
3 -23.5912 2.00000
4 -21.4837 2.00000
5 -14.3615 2.00000
6 -13.4792 2.00000
7 -12.4043 2.00000
8 -10.7827 2.00000
9 -10.3453 2.00000
10 -9.7005 2.00000
11 -9.6009 2.00000
12 -9.2607 2.00000
13 -9.1302 2.00000
14 -8.7274 2.00000
15 -8.4535 2.00000
16 -8.2392 2.00000
17 -7.9962 2.00000
18 -7.4429 2.00000
19 -7.1697 2.00000
20 -6.9856 2.00000
21 -6.5193 2.00000
22 -6.4792 2.00000
23 -6.0530 2.00000
24 -5.2966 2.00002
25 -4.7849 1.97330
26 -2.4723 -0.00000
27 -1.4075 -0.00000
28 0.0390 -0.00000
29 0.4806 -0.00000
30 0.5725 -0.00000
31 0.7034 0.00000
32 1.0926 0.00000
33 1.2932 0.00000
34 1.4732 0.00000
35 1.6303 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.6069 2.00000
2 -24.1391 2.00000
3 -23.5917 2.00000
4 -21.4842 2.00000
5 -14.3618 2.00000
6 -13.4794 2.00000
7 -12.4049 2.00000
8 -10.7821 2.00000
9 -10.3450 2.00000
10 -9.7017 2.00000
11 -9.6027 2.00000
12 -9.2603 2.00000
13 -9.1309 2.00000
14 -8.7282 2.00000
15 -8.4526 2.00000
16 -8.2400 2.00000
17 -7.9976 2.00000
18 -7.4441 2.00000
19 -7.1712 2.00000
20 -6.9883 2.00000
21 -6.5187 2.00000
22 -6.4772 2.00000
23 -6.0565 2.00000
24 -5.2985 2.00002
25 -4.7857 1.97526
26 -2.4704 -0.00000
27 -1.4096 -0.00000
28 0.1623 -0.00000
29 0.5012 -0.00000
30 0.6084 -0.00000
31 0.7662 0.00000
32 0.9214 0.00000
33 1.0983 0.00000
34 1.4195 0.00000
35 1.6341 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.6069 2.00000
2 -24.1390 2.00000
3 -23.5917 2.00000
4 -21.4842 2.00000
5 -14.3614 2.00000
6 -13.4791 2.00000
7 -12.4061 2.00000
8 -10.7797 2.00000
9 -10.3518 2.00000
10 -9.6959 2.00000
11 -9.6021 2.00000
12 -9.2632 2.00000
13 -9.1138 2.00000
14 -8.7278 2.00000
15 -8.4815 2.00000
16 -8.2517 2.00000
17 -7.9950 2.00000
18 -7.4390 2.00000
19 -7.1704 2.00000
20 -6.9653 2.00000
21 -6.5218 2.00000
22 -6.4777 2.00000
23 -6.0324 2.00000
24 -5.2982 2.00002
25 -4.8081 2.02381
26 -2.4782 -0.00000
27 -1.4401 -0.00000
28 0.0834 -0.00000
29 0.4640 -0.00000
30 0.5038 -0.00000
31 1.0157 0.00000
32 1.0661 0.00000
33 1.1853 0.00000
34 1.2790 0.00000
35 1.5330 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6069 2.00000
2 -24.1391 2.00000
3 -23.5916 2.00000
4 -21.4842 2.00000
5 -14.3618 2.00000
6 -13.4794 2.00000
7 -12.4047 2.00000
8 -10.7827 2.00000
9 -10.3457 2.00000
10 -9.7014 2.00000
11 -9.6013 2.00000
12 -9.2602 2.00000
13 -9.1315 2.00000
14 -8.7270 2.00000
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16 -8.2415 2.00000
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18 -7.4446 2.00000
19 -7.1687 2.00000
20 -6.9868 2.00000
21 -6.5193 2.00000
22 -6.4800 2.00000
23 -6.0538 2.00000
24 -5.2984 2.00002
25 -4.7860 1.97627
26 -2.4730 -0.00000
27 -1.4114 -0.00000
28 0.1600 -0.00000
29 0.4454 -0.00000
30 0.6301 -0.00000
31 0.8017 0.00000
32 0.8995 0.00000
33 1.2531 0.00000
34 1.3400 0.00000
35 1.5830 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.6069 2.00000
2 -24.1391 2.00000
3 -23.5916 2.00000
4 -21.4842 2.00000
5 -14.3614 2.00000
6 -13.4792 2.00000
7 -12.4063 2.00000
8 -10.7788 2.00000
9 -10.3510 2.00000
10 -9.6966 2.00000
11 -9.6034 2.00000
12 -9.2622 2.00000
13 -9.1142 2.00000
14 -8.7278 2.00000
15 -8.4801 2.00000
16 -8.2516 2.00000
17 -7.9958 2.00000
18 -7.4392 2.00000
19 -7.1712 2.00000
20 -6.9673 2.00000
21 -6.5203 2.00000
22 -6.4750 2.00000
23 -6.0354 2.00000
24 -5.2990 2.00002
25 -4.8084 2.02427
26 -2.4764 -0.00000
27 -1.4403 -0.00000
28 0.1983 -0.00000
29 0.4609 -0.00000
30 0.7054 0.00000
31 0.8763 0.00000
32 0.9754 0.00000
33 1.1092 0.00000
34 1.3342 0.00000
35 1.4006 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.6068 2.00000
2 -24.1390 2.00000
3 -23.5917 2.00000
4 -21.4842 2.00000
5 -14.3614 2.00000
6 -13.4790 2.00000
7 -12.4063 2.00000
8 -10.7795 2.00000
9 -10.3518 2.00000
10 -9.6962 2.00000
11 -9.6021 2.00000
12 -9.2621 2.00000
13 -9.1146 2.00000
14 -8.7267 2.00000
15 -8.4814 2.00000
16 -8.2534 2.00000
17 -7.9945 2.00000
18 -7.4398 2.00000
19 -7.1688 2.00000
20 -6.9657 2.00000
21 -6.5210 2.00000
22 -6.4778 2.00000
23 -6.0325 2.00000
24 -5.2990 2.00002
25 -4.8088 2.02493
26 -2.4784 -0.00000
27 -1.4439 -0.00000
28 0.1814 -0.00000
29 0.4860 -0.00000
30 0.5898 -0.00000
31 0.9174 0.00000
32 0.9581 0.00000
33 1.2054 0.00000
34 1.2997 0.00000
35 1.4697 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.6068 2.00000
2 -24.1390 2.00000
3 -23.5917 2.00000
4 -21.4842 2.00000
5 -14.3618 2.00000
6 -13.4794 2.00000
7 -12.4049 2.00000
8 -10.7819 2.00000
9 -10.3449 2.00000
10 -9.7021 2.00000
11 -9.6027 2.00000
12 -9.2593 2.00000
13 -9.1317 2.00000
14 -8.7271 2.00000
15 -8.4528 2.00000
16 -8.2416 2.00000
17 -7.9973 2.00000
18 -7.4450 2.00000
19 -7.1694 2.00000
20 -6.9887 2.00000
21 -6.5182 2.00000
22 -6.4770 2.00000
23 -6.0564 2.00000
24 -5.2992 2.00002
25 -4.7863 1.97702
26 -2.4707 -0.00000
27 -1.4127 -0.00000
28 0.2256 -0.00000
29 0.5186 -0.00000
30 0.6944 -0.00000
31 0.7938 0.00000
32 1.0917 0.00000
33 1.1519 0.00000
34 1.1877 0.00000
35 1.3727 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.6065 2.00000
2 -24.1387 2.00000
3 -23.5913 2.00000
4 -21.4838 2.00000
5 -14.3613 2.00000
6 -13.4788 2.00000
7 -12.4062 2.00000
8 -10.7784 2.00000
9 -10.3507 2.00000
10 -9.6967 2.00000
11 -9.6030 2.00000
12 -9.2608 2.00000
13 -9.1144 2.00000
14 -8.7264 2.00000
15 -8.4797 2.00000
16 -8.2532 2.00000
17 -7.9950 2.00000
18 -7.4396 2.00000
19 -7.1691 2.00000
20 -6.9672 2.00000
21 -6.5191 2.00000
22 -6.4741 2.00000
23 -6.0347 2.00000
24 -5.2992 2.00002
25 -4.8088 2.02497
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31 0.9243 0.00000
32 1.0987 0.00000
33 1.1594 0.00000
34 1.2704 0.00000
35 1.3764 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
13.697 -16.784 -0.043 -0.019 -0.004 0.054 0.023 0.006
-16.784 20.596 0.055 0.024 0.006 -0.069 -0.030 -0.007
-0.043 0.055 -10.268 0.013 -0.038 12.687 -0.018 0.051
-0.019 0.024 0.013 -10.272 0.062 -0.018 12.692 -0.083
-0.004 0.006 -0.038 0.062 -10.372 0.051 -0.083 12.825
0.054 -0.069 12.687 -0.018 0.051 -15.595 0.024 -0.068
0.023 -0.030 -0.018 12.692 -0.083 0.024 -15.602 0.112
0.006 -0.007 0.051 -0.083 12.825 -0.068 0.112 -15.781
total augmentation occupancy for first ion, spin component: 1
3.029 0.583 0.153 0.062 0.019 0.062 0.026 0.007
0.583 0.143 0.138 0.059 0.013 0.028 0.012 0.003
0.153 0.138 2.270 -0.021 0.076 0.279 -0.017 0.051
0.062 0.059 -0.021 2.303 -0.127 -0.017 0.290 -0.086
0.019 0.013 0.076 -0.127 2.483 0.051 -0.086 0.421
0.062 0.028 0.279 -0.017 0.051 0.038 -0.005 0.014
0.026 0.012 -0.017 0.290 -0.086 -0.005 0.042 -0.024
0.007 0.003 0.051 -0.086 0.421 0.014 -0.024 0.079
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -42.65002 1144.01657 -190.34126 -90.65358 -30.22555 -643.45782
Hartree 718.39239 1555.19708 609.12223 -58.19569 -34.94252 -451.82750
E(xc) -202.35502 -201.49484 -202.56229 -0.25749 -0.25767 -0.62410
Local -1257.66576 -3249.69893 -1011.92629 143.84035 68.42326 1078.96773
n-local 15.96730 21.75663 22.24420 1.08222 2.73610 1.94342
augment 7.43222 5.35542 7.04572 0.36207 -0.30727 0.64387
Kinetic 749.58405 710.54872 754.74941 6.41963 -1.55433 17.32576
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7617712 -6.7863004 -4.1352338 2.5975049 3.8720224 2.9713613
in kB -6.0270246 -10.8728567 -6.6253778 4.1616634 6.2036665 4.7606477
external PRESSURE = -7.8417530 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
-----------------------------------------------------------------------------------------------
-.282E+02 0.181E+03 0.632E+02 0.264E+02 -.199E+03 -.708E+02 0.150E+01 0.173E+02 0.759E+01 0.766E-04 -.271E-03 -.836E-04
-.880E+02 -.391E+02 0.146E+03 0.925E+02 0.342E+02 -.164E+03 -.500E+01 0.425E+01 0.183E+02 0.330E-04 0.107E-03 -.399E-03
0.414E+02 0.402E+02 -.157E+03 -.320E+02 -.378E+02 0.171E+03 -.967E+01 0.372E+00 -.125E+02 -.180E-03 0.796E-05 0.107E-03
0.593E+02 -.150E+03 0.159E+02 -.549E+02 0.160E+03 -.356E+02 -.388E+01 -.981E+01 0.193E+02 0.178E-03 0.378E-03 0.597E-04
0.114E+03 0.148E+03 0.103E+01 -.117E+03 -.148E+03 0.953E+00 0.345E+01 -.140E+01 -.319E+01 0.184E-03 -.265E-03 -.122E-03
-.166E+03 0.634E+02 0.302E+02 0.169E+03 -.668E+02 -.288E+02 -.283E+01 0.377E+01 -.155E+01 -.273E-03 -.214E-03 0.111E-03
0.919E+02 -.548E+02 -.139E+03 -.938E+02 0.580E+02 0.141E+03 0.308E+01 -.278E+01 -.394E+01 -.172E-04 0.233E-03 0.348E-04
0.806E+01 -.138E+03 0.392E+02 0.582E+01 0.143E+03 -.405E+02 -.148E+02 -.294E+01 0.134E+01 -.433E-04 0.965E-04 0.304E-04
0.100E+02 0.423E+02 -.291E+02 -.100E+02 -.451E+02 0.311E+02 0.349E-01 0.255E+01 -.198E+01 -.297E-04 -.676E-04 0.234E-04
0.452E+02 0.149E+02 0.277E+02 -.477E+02 -.150E+02 -.299E+02 0.249E+01 -.112E-01 0.200E+01 -.122E-04 -.472E-04 0.410E-04
-.316E+02 0.270E+02 0.358E+02 0.330E+02 -.287E+02 -.384E+02 -.140E+01 0.166E+01 0.248E+01 -.229E-04 -.752E-05 -.312E-05
-.436E+02 0.411E+01 -.304E+02 0.457E+02 -.367E+01 0.330E+02 -.198E+01 -.349E+00 -.253E+01 0.174E-04 0.156E-04 0.348E-04
0.509E+02 -.506E+01 -.141E+02 -.552E+02 0.489E+01 0.144E+02 0.340E+01 0.110E+00 0.152E+00 -.120E-04 0.144E-04 0.266E-04
-.102E+02 -.166E+02 -.483E+02 0.121E+02 0.176E+02 0.520E+02 -.171E+01 -.917E+00 -.284E+01 0.684E-06 0.509E-04 -.473E-05
0.107E+02 -.190E+02 0.214E+02 -.107E+02 0.187E+02 -.201E+02 0.183E+00 -.279E+00 0.478E+00 0.236E-04 0.248E-04 0.252E-04
-.134E+02 -.296E+02 0.360E+02 0.140E+02 0.312E+02 -.391E+02 -.799E+00 -.183E+01 0.259E+01 -.613E-05 0.708E-05 -.132E-04
-.311E+02 -.311E+02 -.226E+02 0.331E+02 0.330E+02 0.264E+02 -.160E+01 -.167E+01 -.272E+01 -.150E-04 0.139E-04 0.241E-04
0.102E+02 -.451E+02 0.900E+00 -.998E+01 0.431E+02 -.202E+01 0.834E-01 -.579E+00 -.168E+00 0.157E-04 0.303E-05 0.510E-04
-----------------------------------------------------------------------------------------------
0.294E+02 -.748E+01 -.228E+02 0.249E-13 -.213E-13 0.173E-13 -.294E+02 0.747E+01 0.227E+02 -.824E-04 0.800E-04 -.564E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70271 2.30421 4.83655 -0.337680 -0.255634 0.009282
5.63468 4.63090 3.81062 -0.452907 -0.715899 0.235190
3.30909 3.61517 6.64570 -0.255200 2.835421 1.719139
3.21011 6.23405 5.82880 0.588759 0.836768 -0.403633
3.31413 2.34529 5.73187 0.038347 -1.845159 -1.200893
6.03404 3.10289 4.39438 0.001115 0.337194 -0.157601
2.75451 5.14902 7.06846 1.176360 0.406893 -2.405817
5.18252 6.14687 4.10471 -0.895905 1.728366 -0.046442
3.30117 1.16563 6.62188 0.031493 -0.259851 -0.023133
2.16111 2.35221 4.79939 -0.069786 -0.045224 -0.139008
6.66798 2.37333 3.27967 0.076993 0.024733 -0.129895
6.94412 3.27799 5.54787 0.112971 0.094489 0.097398
1.31295 5.08845 7.05794 -0.896184 -0.055927 0.373050
3.43764 5.51149 8.28386 0.171842 0.096892 0.943820
3.53285 7.92581 3.72174 0.151780 -0.639222 1.812985
5.54314 6.91991 2.90546 -0.184098 -0.196581 -0.500029
5.83926 6.77603 5.20144 0.439761 0.224880 1.105645
3.21885 7.80595 5.47023 0.302341 -2.572141 -1.290057
-----------------------------------------------------------------------------------
total drift: -0.012721 -0.010515 -0.016209
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -84.8396980717 eV
energy without entropy= -84.8514441825 energy(sigma->0) = -84.84361344
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.984 0.005 4.224
2 1.240 2.960 0.005 4.204
3 1.236 2.997 0.005 4.238
4 1.272 2.773 0.004 4.048
5 0.678 0.998 0.345 2.021
6 0.675 0.958 0.302 1.936
7 0.682 0.945 0.269 1.896
8 0.697 0.880 0.208 1.785
9 0.154 0.001 0.000 0.155
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.157 0.001 0.000 0.158
14 0.157 0.001 0.000 0.158
15 0.109 0.000 0.000 0.109
16 0.150 0.001 0.000 0.151
17 0.157 0.001 0.000 0.158
18 0.080 0.000 0.000 0.080
--------------------------------------------------
tot 9.14 15.50 1.14 25.78
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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): 162.436
User time (sec): 161.617
System time (sec): 0.820
Elapsed time (sec): 162.630
Maximum memory used (kb): 893128.
Average memory used (kb): N/A
Minor page faults: 168666
Major page faults: 0
Voluntary context switches: 3054