./iterations/neb0_image03_iter182_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 04:58:44
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 0.460 0.262 0.493- 6 1.63 5 1.64
2 0.530 0.493 0.373- 6 1.63 8 1.65
3 0.308 0.349 0.700- 5 1.64 7 1.65
4 0.324 0.609 0.620- 18 0.97 7 1.65
5 0.325 0.236 0.582- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.583 0.350 0.432- 11 1.48 12 1.49 2 1.63 1 1.63
7 0.262 0.505 0.732- 14 1.48 13 1.49 4 1.65 3 1.65
8 0.559 0.655 0.364- 17 1.49 16 1.49 15 1.50 2 1.65
9 0.338 0.104 0.649- 5 1.49
10 0.206 0.240 0.492- 5 1.49
11 0.640 0.271 0.319- 6 1.48
12 0.683 0.375 0.539- 6 1.49
13 0.113 0.515 0.729- 7 1.49
14 0.319 0.537 0.865- 7 1.48
15 0.432 0.726 0.326- 8 1.50
16 0.661 0.681 0.258- 8 1.49
17 0.608 0.708 0.494- 8 1.49
18 0.259 0.656 0.565- 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)
0.460068230 0.262257820 0.493440300
0.530034630 0.492716060 0.372706170
0.307644350 0.348979180 0.699918020
0.323769060 0.609472400 0.619827630
0.324912570 0.236374050 0.582367340
0.583418900 0.349950270 0.431610370
0.261878400 0.504642100 0.731701340
0.558527090 0.655296900 0.363687200
0.338494040 0.103825280 0.648543940
0.205815840 0.239654550 0.492197880
0.639624630 0.271155620 0.319378910
0.683191520 0.375278470 0.538990290
0.112934400 0.515159830 0.729065670
0.318947910 0.536603300 0.865007460
0.432159200 0.725782030 0.325602870
0.661249610 0.681001320 0.258186440
0.608302470 0.707971870 0.494032890
0.259113360 0.656397000 0.564793090
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)
0.46006823 0.26225782 0.49344030
0.53003463 0.49271606 0.37270617
0.30764435 0.34897918 0.69991802
0.32376906 0.60947240 0.61982763
0.32491257 0.23637405 0.58236734
0.58341890 0.34995027 0.43161037
0.26187840 0.50464210 0.73170134
0.55852709 0.65529690 0.36368720
0.33849404 0.10382528 0.64854394
0.20581584 0.23965455 0.49219788
0.63962463 0.27115562 0.31937891
0.68319152 0.37527847 0.53899029
0.11293440 0.51515983 0.72906567
0.31894791 0.53660330 0.86500746
0.43215920 0.72578203 0.32560287
0.66124961 0.68100132 0.25818644
0.60830247 0.70797187 0.49403289
0.25911336 0.65639700 0.56479309
position of ions in cartesian coordinates (Angst):
4.60068230 2.62257820 4.93440300
5.30034630 4.92716060 3.72706170
3.07644350 3.48979180 6.99918020
3.23769060 6.09472400 6.19827630
3.24912570 2.36374050 5.82367340
5.83418900 3.49950270 4.31610370
2.61878400 5.04642100 7.31701340
5.58527090 6.55296900 3.63687200
3.38494040 1.03825280 6.48543940
2.05815840 2.39654550 4.92197880
6.39624630 2.71155620 3.19378910
6.83191520 3.75278470 5.38990290
1.12934400 5.15159830 7.29065670
3.18947910 5.36603300 8.65007460
4.32159200 7.25782030 3.25602870
6.61249610 6.81001320 2.58186440
6.08302470 7.07971870 4.94032890
2.59113360 6.56397000 5.64793090
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1346
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3644057E+03 (-0.1432447E+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 = 879.15178031
-Hartree energ DENC = -2673.51394142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82439076
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00112399
eigenvalues EBANDS = -273.78023032
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.40569333 eV
energy without entropy = 364.40681732 energy(sigma->0) = 364.40606799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3642293E+03 (-0.3541285E+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 = 879.15178031
-Hartree energ DENC = -2673.51394142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82439076
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00399021
eigenvalues EBANDS = -638.01466733
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.17637052 eV
energy without entropy = 0.17238031 energy(sigma->0) = 0.17504045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9630089E+02 (-0.9598958E+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 = 879.15178031
-Hartree energ DENC = -2673.51394142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82439076
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02430445
eigenvalues EBANDS = -734.33587050
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.12451840 eV
energy without entropy = -96.14882285 energy(sigma->0) = -96.13261989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4142006E+01 (-0.4130739E+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 = 879.15178031
-Hartree energ DENC = -2673.51394142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82439076
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02894647
eigenvalues EBANDS = -738.48251803
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26652392 eV
energy without entropy = -100.29547039 energy(sigma->0) = -100.27617274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8148541E-01 (-0.8144968E-01)
number of electron 50.0000140 magnetization
augmentation part 2.6718881 magnetization
Broyden mixing:
rms(total) = 0.22241E+01 rms(broyden)= 0.22232E+01
rms(prec ) = 0.27357E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.15178031
-Hartree energ DENC = -2673.51394142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82439076
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02855229
eigenvalues EBANDS = -738.56360927
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.34800933 eV
energy without entropy = -100.37656162 energy(sigma->0) = -100.35752676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8624359E+01 (-0.3097416E+01)
number of electron 50.0000116 magnetization
augmentation part 2.1102965 magnetization
Broyden mixing:
rms(total) = 0.11704E+01 rms(broyden)= 0.11700E+01
rms(prec ) = 0.13057E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1689
1.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.15178031
-Hartree energ DENC = -2776.96042656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.57498219
PAW double counting = 3107.85421867 -3046.26805650
entropy T*S EENTRO = 0.02870646
eigenvalues EBANDS = -631.74000577
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72365001 eV
energy without entropy = -91.75235647 energy(sigma->0) = -91.73321883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8449439E+00 (-0.1799916E+00)
number of electron 50.0000114 magnetization
augmentation part 2.0238538 magnetization
Broyden mixing:
rms(total) = 0.48363E+00 rms(broyden)= 0.48356E+00
rms(prec ) = 0.59257E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2619
1.1323 1.3915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.15178031
-Hartree energ DENC = -2803.72168647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.68240119
PAW double counting = 4738.26362182 -4676.78930249
entropy T*S EENTRO = 0.02864614
eigenvalues EBANDS = -606.12931779
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87870609 eV
energy without entropy = -90.90735224 energy(sigma->0) = -90.88825481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3965175E+00 (-0.5575790E-01)
number of electron 50.0000115 magnetization
augmentation part 2.0458381 magnetization
Broyden mixing:
rms(total) = 0.16923E+00 rms(broyden)= 0.16921E+00
rms(prec ) = 0.23454E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4621
2.1804 1.1029 1.1029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.15178031
-Hartree energ DENC = -2819.28952360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.93724243
PAW double counting = 5456.36312309 -5394.89409441
entropy T*S EENTRO = 0.02562011
eigenvalues EBANDS = -591.41148776
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48218864 eV
energy without entropy = -90.50780875 energy(sigma->0) = -90.49072867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9714170E-01 (-0.1285367E-01)
number of electron 50.0000115 magnetization
augmentation part 2.0494296 magnetization
Broyden mixing:
rms(total) = 0.44408E-01 rms(broyden)= 0.44386E-01
rms(prec ) = 0.91640E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4908
2.3652 1.1121 1.1121 1.3738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.15178031
-Hartree energ DENC = -2835.44399847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95890516
PAW double counting = 5753.16824853 -5691.75345255
entropy T*S EENTRO = 0.02315297
eigenvalues EBANDS = -576.12483409
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38504694 eV
energy without entropy = -90.40819991 energy(sigma->0) = -90.39276459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8016213E-02 (-0.4971447E-02)
number of electron 50.0000114 magnetization
augmentation part 2.0398502 magnetization
Broyden mixing:
rms(total) = 0.34910E-01 rms(broyden)= 0.34895E-01
rms(prec ) = 0.62508E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4703
2.0612 2.0612 0.9434 1.1428 1.1428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.15178031
-Hartree energ DENC = -2843.44095633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30116843
PAW double counting = 5789.84620031 -5728.44517550
entropy T*S EENTRO = 0.02159491
eigenvalues EBANDS = -568.44679405
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37703072 eV
energy without entropy = -90.39862563 energy(sigma->0) = -90.38422903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3746732E-02 (-0.1179420E-02)
number of electron 50.0000115 magnetization
augmentation part 2.0449945 magnetization
Broyden mixing:
rms(total) = 0.13362E-01 rms(broyden)= 0.13351E-01
rms(prec ) = 0.37311E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5078
2.6137 2.1404 1.0453 1.0453 1.1011 1.1011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.15178031
-Hartree energ DENC = -2844.78793104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25393958
PAW double counting = 5737.50284157 -5676.06649503
entropy T*S EENTRO = 0.02184103
eigenvalues EBANDS = -567.09190507
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38077746 eV
energy without entropy = -90.40261848 energy(sigma->0) = -90.38805780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2108549E-02 (-0.5456502E-03)
number of electron 50.0000114 magnetization
augmentation part 2.0440297 magnetization
Broyden mixing:
rms(total) = 0.12865E-01 rms(broyden)= 0.12862E-01
rms(prec ) = 0.25772E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5425
2.7310 2.6565 0.9265 1.1677 1.1677 1.0740 1.0740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.15178031
-Hartree energ DENC = -2848.33630959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37545339
PAW double counting = 5745.15488461 -5683.71478935
entropy T*S EENTRO = 0.02086726
eigenvalues EBANDS = -563.66992384
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38288601 eV
energy without entropy = -90.40375327 energy(sigma->0) = -90.38984176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.4018032E-02 (-0.4037705E-03)
number of electron 50.0000114 magnetization
augmentation part 2.0428502 magnetization
Broyden mixing:
rms(total) = 0.87754E-02 rms(broyden)= 0.87682E-02
rms(prec ) = 0.16120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5533
3.0726 2.4863 1.6466 0.9315 1.1226 1.1226 1.0221 1.0221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.15178031
-Hartree energ DENC = -2849.79759518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37862317
PAW double counting = 5729.35810921 -5667.90894377
entropy T*S EENTRO = 0.01945569
eigenvalues EBANDS = -562.22348467
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38690404 eV
energy without entropy = -90.40635973 energy(sigma->0) = -90.39338927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3276293E-02 (-0.1195907E-03)
number of electron 50.0000115 magnetization
augmentation part 2.0424711 magnetization
Broyden mixing:
rms(total) = 0.67632E-02 rms(broyden)= 0.67617E-02
rms(prec ) = 0.11000E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6630
4.0393 2.4986 2.2231 1.1605 1.1605 0.9732 0.9293 0.9910 0.9910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.15178031
-Hartree energ DENC = -2850.75632886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40048554
PAW double counting = 5734.99633091 -5673.54324617
entropy T*S EENTRO = 0.01892106
eigenvalues EBANDS = -561.29327433
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39018033 eV
energy without entropy = -90.40910139 energy(sigma->0) = -90.39648735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1950946E-02 (-0.4323685E-04)
number of electron 50.0000114 magnetization
augmentation part 2.0427394 magnetization
Broyden mixing:
rms(total) = 0.28143E-02 rms(broyden)= 0.28128E-02
rms(prec ) = 0.58593E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8390
5.5122 2.7645 2.3057 1.3719 1.1785 1.1785 0.9273 1.0796 1.0358 1.0358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.15178031
-Hartree energ DENC = -2851.22265766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40463338
PAW double counting = 5732.40735840 -5670.95404526
entropy T*S EENTRO = 0.01879260
eigenvalues EBANDS = -560.83314424
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39213128 eV
energy without entropy = -90.41092388 energy(sigma->0) = -90.39839548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2254496E-02 (-0.4339660E-04)
number of electron 50.0000114 magnetization
augmentation part 2.0428706 magnetization
Broyden mixing:
rms(total) = 0.26769E-02 rms(broyden)= 0.26750E-02
rms(prec ) = 0.40736E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7656
5.7074 2.7509 2.3554 1.0493 1.0493 1.1680 1.1680 1.2853 1.1383 0.9303
0.8196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.15178031
-Hartree energ DENC = -2851.30046455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39583171
PAW double counting = 5732.59782920 -5671.14514294
entropy T*S EENTRO = 0.01878806
eigenvalues EBANDS = -560.74815876
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39438577 eV
energy without entropy = -90.41317383 energy(sigma->0) = -90.40064846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.4657042E-03 (-0.3875317E-05)
number of electron 50.0000114 magnetization
augmentation part 2.0429536 magnetization
Broyden mixing:
rms(total) = 0.15680E-02 rms(broyden)= 0.15678E-02
rms(prec ) = 0.26887E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8193
6.2285 2.8647 2.4705 1.0877 1.0877 1.4238 1.2302 1.2302 1.1943 0.9549
1.0296 1.0296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.15178031
-Hartree energ DENC = -2851.33145343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39560316
PAW double counting = 5732.64050468 -5671.18774156
entropy T*S EENTRO = 0.01861935
eigenvalues EBANDS = -560.71731519
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39485148 eV
energy without entropy = -90.41347083 energy(sigma->0) = -90.40105793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 673
total energy-change (2. order) :-0.7876385E-03 (-0.2409145E-04)
number of electron 50.0000115 magnetization
augmentation part 2.0427476 magnetization
Broyden mixing:
rms(total) = 0.17805E-02 rms(broyden)= 0.17786E-02
rms(prec ) = 0.23874E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8776
6.7822 3.4635 2.5537 2.1818 1.1156 1.1156 1.1421 1.1421 1.0310 1.0310
0.9241 0.9634 0.9634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.15178031
-Hartree energ DENC = -2851.34105846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39361465
PAW double counting = 5733.73183785 -5672.27965839
entropy T*S EENTRO = 0.01837320
eigenvalues EBANDS = -560.70567946
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39563912 eV
energy without entropy = -90.41401231 energy(sigma->0) = -90.40176351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1328834E-03 (-0.3159487E-05)
number of electron 50.0000115 magnetization
augmentation part 2.0428001 magnetization
Broyden mixing:
rms(total) = 0.93547E-03 rms(broyden)= 0.93535E-03
rms(prec ) = 0.12698E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8920
7.2562 3.8258 2.5903 2.1959 1.1450 1.1450 1.0124 1.0124 1.2855 1.1440
1.1440 0.9460 0.8931 0.8931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.15178031
-Hartree energ DENC = -2851.31083352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39144654
PAW double counting = 5733.13889973 -5671.68662699
entropy T*S EENTRO = 0.01843971
eigenvalues EBANDS = -560.73402897
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39577200 eV
energy without entropy = -90.41421171 energy(sigma->0) = -90.40191857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 565
total energy-change (2. order) :-0.8617750E-04 (-0.3484516E-05)
number of electron 50.0000114 magnetization
augmentation part 2.0429091 magnetization
Broyden mixing:
rms(total) = 0.43379E-03 rms(broyden)= 0.43231E-03
rms(prec ) = 0.64010E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9399
7.5733 4.3235 2.6005 2.4408 1.8450 1.1115 1.1115 0.9673 0.9673 1.1602
1.1602 1.0447 0.9255 0.9335 0.9335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.15178031
-Hartree energ DENC = -2851.29262013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39068363
PAW double counting = 5733.11112298 -5671.65860700
entropy T*S EENTRO = 0.01847059
eigenvalues EBANDS = -560.75183976
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39585818 eV
energy without entropy = -90.41432876 energy(sigma->0) = -90.40201504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.7786085E-04 (-0.8602936E-06)
number of electron 50.0000114 magnetization
augmentation part 2.0428875 magnetization
Broyden mixing:
rms(total) = 0.45272E-03 rms(broyden)= 0.45267E-03
rms(prec ) = 0.59276E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9528
7.8446 4.5961 2.8495 2.5072 2.0378 1.0751 1.0751 1.0106 1.0106 1.2848
1.1683 1.1683 0.9413 0.9413 0.8668 0.8668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.15178031
-Hartree energ DENC = -2851.28864247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39086889
PAW double counting = 5733.03014654 -5671.57769670
entropy T*S EENTRO = 0.01844822
eigenvalues EBANDS = -560.75599204
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39593604 eV
energy without entropy = -90.41438426 energy(sigma->0) = -90.40208545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1781687E-04 (-0.3238891E-06)
number of electron 50.0000114 magnetization
augmentation part 2.0428644 magnetization
Broyden mixing:
rms(total) = 0.31065E-03 rms(broyden)= 0.31061E-03
rms(prec ) = 0.41486E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9436
7.8584 4.7970 2.7391 2.2809 2.2809 1.6810 1.1519 1.1519 1.0118 1.0118
1.1718 1.1718 1.0595 0.9652 0.8915 0.9085 0.9085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.15178031
-Hartree energ DENC = -2851.28775758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39098760
PAW double counting = 5733.08677797 -5671.63437770
entropy T*S EENTRO = 0.01842050
eigenvalues EBANDS = -560.75693616
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39595385 eV
energy without entropy = -90.41437436 energy(sigma->0) = -90.40209402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.1020478E-04 (-0.8435718E-06)
number of electron 50.0000115 magnetization
augmentation part 2.0428842 magnetization
Broyden mixing:
rms(total) = 0.37552E-03 rms(broyden)= 0.37509E-03
rms(prec ) = 0.47866E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9109
7.8922 4.8898 2.7784 2.2949 2.2949 1.1512 1.1512 1.4800 1.4800 1.0407
1.0407 1.1617 1.1617 0.9516 0.9516 0.9316 0.9255 0.8188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.15178031
-Hartree energ DENC = -2851.28699038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39099017
PAW double counting = 5733.21704725 -5671.76464735
entropy T*S EENTRO = 0.01836124
eigenvalues EBANDS = -560.75765650
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39596406 eV
energy without entropy = -90.41432530 energy(sigma->0) = -90.40208447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1324068E-05 (-0.2155135E-06)
number of electron 50.0000115 magnetization
augmentation part 2.0428842 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.15178031
-Hartree energ DENC = -2851.28811449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39103808
PAW double counting = 5733.20127801 -5671.74889911
entropy T*S EENTRO = 0.01837400
eigenvalues EBANDS = -560.75657338
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39596538 eV
energy without entropy = -90.41433938 energy(sigma->0) = -90.40209005
--------------------------------------------------------------------------------------------------------
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 -79.6233 2 -79.5638 3 -79.6009 4 -79.7530 5 -93.0408
6 -93.0042 7 -93.0341 8 -92.6639 9 -39.5617 10 -39.5496
11 -39.5639 12 -39.5964 13 -39.6688 14 -39.6051 15 -39.6569
16 -39.5493 17 -39.5653 18 -44.1070
E-fermi : -5.7217 XC(G=0): -2.6633 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2804 2.00000
2 -23.9714 2.00000
3 -23.6152 2.00000
4 -23.2784 2.00000
5 -14.0434 2.00000
6 -13.3081 2.00000
7 -12.5100 2.00000
8 -11.5266 2.00000
9 -10.4483 2.00000
10 -9.9262 2.00000
11 -9.3918 2.00000
12 -9.1804 2.00000
13 -8.9939 2.00000
14 -8.7495 2.00000
15 -8.2034 2.00000
16 -8.0552 2.00000
17 -7.8023 2.00000
18 -7.5496 2.00000
19 -7.2534 2.00000
20 -6.9330 2.00000
21 -6.6762 2.00000
22 -6.3832 2.00003
23 -6.3140 2.00023
24 -6.0925 2.02489
25 -5.8784 1.97127
26 -0.1009 0.00000
27 0.2119 0.00000
28 0.5735 0.00000
29 0.6698 0.00000
30 0.7178 0.00000
31 1.1462 0.00000
32 1.4442 0.00000
33 1.5279 0.00000
34 1.6500 0.00000
35 1.6819 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2809 2.00000
2 -23.9720 2.00000
3 -23.6157 2.00000
4 -23.2789 2.00000
5 -14.0437 2.00000
6 -13.3085 2.00000
7 -12.5105 2.00000
8 -11.5272 2.00000
9 -10.4471 2.00000
10 -9.9275 2.00000
11 -9.3937 2.00000
12 -9.1803 2.00000
13 -8.9931 2.00000
14 -8.7504 2.00000
15 -8.2041 2.00000
16 -8.0556 2.00000
17 -7.8030 2.00000
18 -7.5497 2.00000
19 -7.2553 2.00000
20 -6.9342 2.00000
21 -6.6770 2.00000
22 -6.3849 2.00003
23 -6.3155 2.00022
24 -6.0883 2.02639
25 -5.8838 1.98533
26 0.0335 0.00000
27 0.2793 0.00000
28 0.5139 0.00000
29 0.6161 0.00000
30 0.7456 0.00000
31 0.9685 0.00000
32 1.2827 0.00000
33 1.4373 0.00000
34 1.6711 0.00000
35 1.7532 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2810 2.00000
2 -23.9720 2.00000
3 -23.6157 2.00000
4 -23.2788 2.00000
5 -14.0433 2.00000
6 -13.3084 2.00000
7 -12.5115 2.00000
8 -11.5272 2.00000
9 -10.4455 2.00000
10 -9.9274 2.00000
11 -9.3947 2.00000
12 -9.1827 2.00000
13 -8.9925 2.00000
14 -8.7469 2.00000
15 -8.2042 2.00000
16 -8.0588 2.00000
17 -7.8046 2.00000
18 -7.5517 2.00000
19 -7.2529 2.00000
20 -6.9362 2.00000
21 -6.6745 2.00000
22 -6.3847 2.00003
23 -6.3100 2.00026
24 -6.0958 2.02375
25 -5.8760 1.96464
26 -0.0659 0.00000
27 0.2670 0.00000
28 0.5071 0.00000
29 0.6713 0.00000
30 0.9149 0.00000
31 1.0483 0.00000
32 1.1203 0.00000
33 1.5766 0.00000
34 1.6132 0.00000
35 1.6936 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2810 2.00000
2 -23.9720 2.00000
3 -23.6156 2.00000
4 -23.2788 2.00000
5 -14.0437 2.00000
6 -13.3082 2.00000
7 -12.5107 2.00000
8 -11.5272 2.00000
9 -10.4482 2.00000
10 -9.9267 2.00000
11 -9.3926 2.00000
12 -9.1817 2.00000
13 -8.9924 2.00000
14 -8.7516 2.00000
15 -8.2014 2.00000
16 -8.0575 2.00000
17 -7.8026 2.00000
18 -7.5506 2.00000
19 -7.2559 2.00000
20 -6.9334 2.00000
21 -6.6750 2.00000
22 -6.3839 2.00003
23 -6.3153 2.00022
24 -6.0936 2.02452
25 -5.8791 1.97326
26 -0.0591 0.00000
27 0.2303 0.00000
28 0.5350 0.00000
29 0.6999 0.00000
30 0.7555 0.00000
31 1.0898 0.00000
32 1.2862 0.00000
33 1.5152 0.00000
34 1.5162 0.00000
35 1.7491 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2809 2.00000
2 -23.9720 2.00000
3 -23.6156 2.00000
4 -23.2789 2.00000
5 -14.0433 2.00000
6 -13.3083 2.00000
7 -12.5115 2.00000
8 -11.5275 2.00000
9 -10.4440 2.00000
10 -9.9282 2.00000
11 -9.3962 2.00000
12 -9.1820 2.00000
13 -8.9912 2.00000
14 -8.7474 2.00000
15 -8.2044 2.00000
16 -8.0586 2.00000
17 -7.8048 2.00000
18 -7.5510 2.00000
19 -7.2538 2.00000
20 -6.9365 2.00000
21 -6.6744 2.00000
22 -6.3853 2.00003
23 -6.3110 2.00025
24 -6.0907 2.02552
25 -5.8806 1.97720
26 0.0510 0.00000
27 0.3122 0.00000
28 0.5482 0.00000
29 0.6299 0.00000
30 0.8212 0.00000
31 1.0214 0.00000
32 1.1768 0.00000
33 1.3651 0.00000
34 1.4649 0.00000
35 1.6715 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2809 2.00000
2 -23.9719 2.00000
3 -23.6157 2.00000
4 -23.2789 2.00000
5 -14.0434 2.00000
6 -13.3081 2.00000
7 -12.5117 2.00000
8 -11.5273 2.00000
9 -10.4451 2.00000
10 -9.9275 2.00000
11 -9.3951 2.00000
12 -9.1835 2.00000
13 -8.9902 2.00000
14 -8.7486 2.00000
15 -8.2015 2.00000
16 -8.0606 2.00000
17 -7.8042 2.00000
18 -7.5520 2.00000
19 -7.2546 2.00000
20 -6.9358 2.00000
21 -6.6726 2.00000
22 -6.3848 2.00003
23 -6.3109 2.00025
24 -6.0960 2.02367
25 -5.8758 1.96427
26 -0.0574 0.00000
27 0.2773 0.00000
28 0.5750 0.00000
29 0.7000 0.00000
30 0.8422 0.00000
31 1.0612 0.00000
32 1.2664 0.00000
33 1.3727 0.00000
34 1.5463 0.00000
35 1.6523 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2809 2.00000
2 -23.9720 2.00000
3 -23.6156 2.00000
4 -23.2789 2.00000
5 -14.0438 2.00000
6 -13.3082 2.00000
7 -12.5107 2.00000
8 -11.5272 2.00000
9 -10.4467 2.00000
10 -9.9275 2.00000
11 -9.3940 2.00000
12 -9.1810 2.00000
13 -8.9912 2.00000
14 -8.7518 2.00000
15 -8.2015 2.00000
16 -8.0574 2.00000
17 -7.8027 2.00000
18 -7.5498 2.00000
19 -7.2569 2.00000
20 -6.9337 2.00000
21 -6.6752 2.00000
22 -6.3850 2.00003
23 -6.3162 2.00022
24 -6.0883 2.02639
25 -5.8839 1.98551
26 0.0355 0.00000
27 0.2895 0.00000
28 0.5672 0.00000
29 0.6603 0.00000
30 0.8102 0.00000
31 1.0257 0.00000
32 1.2446 0.00000
33 1.3737 0.00000
34 1.4769 0.00000
35 1.6733 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2804 2.00000
2 -23.9716 2.00000
3 -23.6152 2.00000
4 -23.2784 2.00000
5 -14.0433 2.00000
6 -13.3078 2.00000
7 -12.5115 2.00000
8 -11.5270 2.00000
9 -10.4433 2.00000
10 -9.9280 2.00000
11 -9.3962 2.00000
12 -9.1825 2.00000
13 -8.9889 2.00000
14 -8.7485 2.00000
15 -8.2012 2.00000
16 -8.0600 2.00000
17 -7.8041 2.00000
18 -7.5506 2.00000
19 -7.2552 2.00000
20 -6.9354 2.00000
21 -6.6721 2.00000
22 -6.3850 2.00003
23 -6.3113 2.00025
24 -6.0904 2.02564
25 -5.8800 1.97562
26 0.0446 0.00000
27 0.3159 0.00000
28 0.5775 0.00000
29 0.6571 0.00000
30 0.9156 0.00000
31 1.0867 0.00000
32 1.2124 0.00000
33 1.3658 0.00000
34 1.4073 0.00000
35 1.6889 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
13.672 -16.752 -0.031 -0.013 0.006 0.039 0.016 -0.007
-16.752 20.554 0.039 0.017 -0.007 -0.049 -0.021 0.009
-0.031 0.039 -10.235 0.027 -0.049 12.640 -0.035 0.066
-0.013 0.017 0.027 -10.244 0.067 -0.035 12.652 -0.090
0.006 -0.007 -0.049 0.067 -10.320 0.066 -0.090 12.754
0.039 -0.049 12.640 -0.035 0.066 -15.529 0.048 -0.088
0.016 -0.021 -0.035 12.652 -0.090 0.048 -15.545 0.121
-0.007 0.009 0.066 -0.090 12.754 -0.088 0.121 -15.682
total augmentation occupancy for first ion, spin component: 1
3.028 0.583 0.106 0.045 -0.018 0.043 0.018 -0.007
0.583 0.140 0.098 0.042 -0.018 0.019 0.008 -0.003
0.106 0.098 2.283 -0.054 0.099 0.285 -0.036 0.067
0.045 0.042 -0.054 2.310 -0.137 -0.036 0.299 -0.092
-0.018 -0.018 0.099 -0.137 2.453 0.067 -0.093 0.401
0.043 0.019 0.285 -0.036 0.067 0.040 -0.010 0.019
0.018 0.008 -0.036 0.299 -0.093 -0.010 0.045 -0.026
-0.007 -0.003 0.067 -0.092 0.401 0.019 -0.026 0.074
------------------------ 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 -84.85660 924.17397 39.83232 28.32659 -156.05446 -615.13948
Hartree 673.89941 1370.13888 807.24688 16.55541 -76.57639 -458.12721
E(xc) -204.21012 -203.57362 -204.34108 -0.00833 -0.26072 -0.24641
Local -1171.05617 -2851.15162 -1433.98482 -48.36620 219.21918 1068.13683
n-local 15.48451 16.73066 17.14113 -0.38979 -0.33112 0.65113
augment 7.52697 6.66021 7.59266 0.35343 0.73005 -0.10386
Kinetic 752.58545 726.35038 756.29658 3.62541 13.28352 4.63541
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0935036 -3.1380856 -2.6832712 0.0965156 0.0100656 -0.1935902
in kB -4.9563413 -5.0277696 -4.2990763 0.1546352 0.0161269 -0.3101659
external PRESSURE = -4.7610624 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
-----------------------------------------------------------------------------------------------
-.413E+02 0.159E+03 0.519E+02 0.435E+02 -.172E+03 -.572E+02 -.238E+01 0.125E+02 0.533E+01 -.548E-03 -.146E-03 0.504E-04
-.150E+02 -.422E+02 0.130E+03 -.113E+01 0.389E+02 -.140E+03 0.161E+02 0.350E+01 0.996E+01 -.748E-03 0.246E-03 -.302E-03
0.497E+02 0.824E+02 -.162E+03 -.440E+02 -.899E+02 0.180E+03 -.576E+01 0.786E+01 -.174E+02 -.972E-03 0.110E-02 0.140E-04
-.123E+02 -.159E+03 -.672E+01 0.507E+02 0.160E+03 0.808E+01 -.384E+02 -.138E+01 -.143E+01 -.976E-03 0.336E-03 0.847E-03
0.981E+02 0.146E+03 0.729E+01 -.101E+03 -.148E+03 -.749E+01 0.255E+01 0.230E+01 0.862E-01 0.324E-03 -.671E-03 -.115E-02
-.158E+03 0.645E+02 0.333E+02 0.162E+03 -.651E+02 -.336E+02 -.379E+01 0.545E+00 0.298E+00 -.103E-02 0.593E-03 -.304E-04
0.971E+02 -.539E+02 -.135E+03 -.993E+02 0.559E+02 0.138E+03 0.223E+01 -.233E+01 -.193E+01 -.840E-03 0.159E-02 0.697E-03
-.484E+02 -.142E+03 0.487E+02 0.498E+02 0.145E+03 -.487E+02 -.135E+01 -.347E+01 0.159E-01 -.480E-03 -.841E-03 0.483E-04
0.444E+01 0.457E+02 -.203E+02 -.414E+01 -.485E+02 0.218E+02 -.297E+00 0.284E+01 -.142E+01 -.581E-04 -.863E-04 -.390E-05
0.441E+02 0.156E+02 0.272E+02 -.465E+02 -.155E+02 -.291E+02 0.249E+01 -.555E-01 0.188E+01 0.409E-05 0.324E-04 0.193E-04
-.294E+02 0.284E+02 0.363E+02 0.306E+02 -.301E+02 -.388E+02 -.120E+01 0.171E+01 0.244E+01 -.650E-04 0.527E-04 -.903E-05
-.451E+02 0.109E+01 -.270E+02 0.473E+02 -.554E+00 0.293E+02 -.210E+01 -.529E+00 -.229E+01 0.130E-04 0.659E-04 0.852E-04
0.496E+02 -.823E+01 -.126E+02 -.527E+02 0.841E+01 0.126E+02 0.310E+01 -.205E+00 0.334E-01 0.701E-04 0.115E-03 0.633E-04
-.643E+01 -.148E+02 -.472E+02 0.767E+01 0.155E+02 0.501E+02 -.124E+01 -.683E+00 -.289E+01 -.119E-03 0.116E-03 -.192E-04
0.237E+02 -.301E+02 0.209E+02 -.263E+02 0.314E+02 -.217E+02 0.257E+01 -.147E+01 0.797E+00 -.993E-04 -.535E-04 -.102E-05
-.295E+02 -.184E+02 0.300E+02 0.316E+02 0.190E+02 -.322E+02 -.211E+01 -.533E+00 0.218E+01 -.374E-04 -.513E-04 -.514E-04
-.242E+02 -.284E+02 -.238E+02 0.252E+02 0.295E+02 0.265E+02 -.101E+01 -.110E+01 -.273E+01 -.662E-04 -.272E-04 0.714E-04
0.680E+02 -.616E+02 0.522E+02 -.733E+02 0.657E+02 -.570E+02 0.536E+01 -.415E+01 0.482E+01 -.175E-03 0.493E-04 0.544E-04
-----------------------------------------------------------------------------------------------
0.253E+02 -.153E+02 0.225E+01 0.426E-13 0.426E-13 0.284E-13 -.253E+02 0.153E+02 -.225E+01 -.580E-02 0.242E-02 0.388E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.60068 2.62258 4.93440 -0.101504 -0.047543 0.011212
5.30035 4.92716 3.72706 -0.042145 0.216141 -0.090508
3.07644 3.48979 6.99918 -0.071897 0.398334 0.125582
3.23769 6.09472 6.19828 0.021891 0.120102 -0.068970
3.24913 2.36374 5.82367 -0.007066 -0.138758 -0.119084
5.83419 3.49950 4.31610 -0.045550 -0.096888 0.024954
2.61878 5.04642 7.31701 -0.019001 -0.347467 0.149530
5.58527 6.55297 3.63687 -0.026788 0.005284 -0.005070
3.38494 1.03825 6.48544 0.007338 0.034789 -0.009013
2.05816 2.39655 4.92198 0.065428 0.014004 -0.007832
6.39625 2.71156 3.19379 0.077072 -0.050521 -0.041216
6.83192 3.75278 5.38990 0.073470 0.002228 0.044521
1.12934 5.15160 7.29066 -0.001237 -0.024184 0.019403
3.18948 5.36603 8.65007 -0.001433 0.019310 -0.030903
4.32159 7.25782 3.25603 0.037967 -0.097259 0.040018
6.61250 6.81001 2.58186 -0.018043 0.004679 0.002896
6.08302 7.07972 4.94033 0.008580 -0.005626 0.001274
2.59113 6.56397 5.64793 0.042919 -0.006625 -0.046795
-----------------------------------------------------------------------------------
total drift: -0.002908 0.011496 0.002894
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3959653838 eV
energy without entropy= -90.4143393836 energy(sigma->0) = -90.40209005
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.984 0.004 4.221
2 1.234 2.974 0.005 4.213
3 1.237 2.971 0.005 4.213
4 1.245 2.947 0.011 4.202
5 0.670 0.958 0.311 1.939
6 0.670 0.964 0.316 1.950
7 0.674 0.959 0.296 1.930
8 0.686 0.974 0.201 1.861
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 162.263
User time (sec): 161.415
System time (sec): 0.848
Elapsed time (sec): 162.445
Maximum memory used (kb): 895096.
Average memory used (kb): N/A
Minor page faults: 147631
Major page faults: 0
Voluntary context switches: 2712