iterations/neb0_image04_iter13_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 21:04:00
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 0.469 0.229 0.482- 5 1.63 6 1.65
2 0.555 0.467 0.382- 6 1.67 8 1.74
3 0.332 0.372 0.666- 7 1.66 5 1.69
4 0.320 0.641 0.584- 18 0.98 7 1.68
5 0.331 0.234 0.569- 9 1.49 10 1.49 1 1.63 3 1.69
6 0.602 0.317 0.437- 11 1.50 12 1.50 1 1.65 2 1.67
7 0.278 0.526 0.699- 13 1.54 14 1.54 3 1.66 4 1.68
8 0.511 0.634 0.401- 16 1.46 17 1.51 2 1.74
9 0.329 0.116 0.660- 5 1.49
10 0.215 0.238 0.477- 5 1.49
11 0.668 0.239 0.328- 6 1.50
12 0.694 0.331 0.555- 6 1.50
13 0.126 0.507 0.712- 7 1.54
14 0.344 0.550 0.836- 7 1.54
15 0.367 0.763 0.375-
16 0.568 0.694 0.279- 8 1.46
17 0.583 0.679 0.526- 8 1.51
18 0.319 0.737 0.562- 4 0.98
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)
0.469144080 0.229378940 0.481756080
0.555036500 0.466937000 0.382253220
0.331562000 0.371936990 0.666211930
0.319977450 0.641338510 0.584299360
0.331243680 0.233647220 0.569368200
0.602332200 0.316685180 0.437303660
0.278152230 0.525798900 0.699023990
0.510504770 0.634425670 0.400602200
0.328613680 0.115613200 0.659906740
0.214582510 0.238035290 0.476565200
0.668014960 0.238879850 0.327520310
0.693839580 0.330674840 0.555328520
0.126004240 0.506917040 0.712367580
0.344153310 0.550082900 0.836039020
0.367483800 0.763076700 0.375488240
0.567549930 0.693544960 0.279306760
0.582776570 0.678871330 0.525558950
0.319114650 0.736673440 0.562158040
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)
0.46914408 0.22937894 0.48175608
0.55503650 0.46693700 0.38225322
0.33156200 0.37193699 0.66621193
0.31997745 0.64133851 0.58429936
0.33124368 0.23364722 0.56936820
0.60233220 0.31668518 0.43730366
0.27815223 0.52579890 0.69902399
0.51050477 0.63442567 0.40060220
0.32861368 0.11561320 0.65990674
0.21458251 0.23803529 0.47656520
0.66801496 0.23887985 0.32752031
0.69383958 0.33067484 0.55532852
0.12600424 0.50691704 0.71236758
0.34415331 0.55008290 0.83603902
0.36748380 0.76307670 0.37548824
0.56754993 0.69354496 0.27930676
0.58277657 0.67887133 0.52555895
0.31911465 0.73667344 0.56215804
position of ions in cartesian coordinates (Angst):
4.69144080 2.29378940 4.81756080
5.55036500 4.66937000 3.82253220
3.31562000 3.71936990 6.66211930
3.19977450 6.41338510 5.84299360
3.31243680 2.33647220 5.69368200
6.02332200 3.16685180 4.37303660
2.78152230 5.25798900 6.99023990
5.10504770 6.34425670 4.00602200
3.28613680 1.15613200 6.59906740
2.14582510 2.38035290 4.76565200
6.68014960 2.38879850 3.27520310
6.93839580 3.30674840 5.55328520
1.26004240 5.06917040 7.12367580
3.44153310 5.50082900 8.36039020
3.67483800 7.63076700 3.75488240
5.67549930 6.93544960 2.79306760
5.82776570 6.78871330 5.25558950
3.19114650 7.36673440 5.62158040
--------------------------------------------------------------------------------------------------------
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 4058 (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) : 0.3592414E+03 (-0.1425181E+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 = 895.97094951
-Hartree energ DENC = -2704.01825575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.27993875
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01302764
eigenvalues EBANDS = -264.70305447
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 359.24136839 eV
energy without entropy = 359.25439603 energy(sigma->0) = 359.24571094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3531697E+03 (-0.3402497E+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 = 895.97094951
-Hartree energ DENC = -2704.01825575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.27993875
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00896925
eigenvalues EBANDS = -617.89478023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6.07163952 eV
energy without entropy = 6.06267027 energy(sigma->0) = 6.06864977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9880501E+02 (-0.9832937E+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 = 895.97094951
-Hartree energ DENC = -2704.01825575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.27993875
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01249168
eigenvalues EBANDS = -716.70331431
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.73337213 eV
energy without entropy = -92.74586382 energy(sigma->0) = -92.73753603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4793886E+01 (-0.4778621E+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 = 895.97094951
-Hartree energ DENC = -2704.01825575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.27993875
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159624
eigenvalues EBANDS = -721.49630514
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.52725841 eV
energy without entropy = -97.53885465 energy(sigma->0) = -97.53112382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1035721E+00 (-0.1035161E+00)
number of electron 50.0000057 magnetization
augmentation part 2.6745191 magnetization
Broyden mixing:
rms(total) = 0.21223E+01 rms(broyden)= 0.21212E+01
rms(prec ) = 0.26410E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.97094951
-Hartree energ DENC = -2704.01825575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.27993875
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159603
eigenvalues EBANDS = -721.59987700
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.63083048 eV
energy without entropy = -97.64242650 energy(sigma->0) = -97.63469582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8356552E+01 (-0.3112584E+01)
number of electron 50.0000048 magnetization
augmentation part 2.0875063 magnetization
Broyden mixing:
rms(total) = 0.10930E+01 rms(broyden)= 0.10925E+01
rms(prec ) = 0.12237E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1120
1.1120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.97094951
-Hartree energ DENC = -2803.30531826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.80015217
PAW double counting = 2947.11434381 -2885.41860863
entropy T*S EENTRO = 0.01159840
eigenvalues EBANDS = -619.08254622
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.27427801 eV
energy without entropy = -89.28587642 energy(sigma->0) = -89.27814415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.7157205E+00 (-0.1624929E+00)
number of electron 50.0000047 magnetization
augmentation part 2.0125808 magnetization
Broyden mixing:
rms(total) = 0.47142E+00 rms(broyden)= 0.47137E+00
rms(prec ) = 0.57862E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2358
1.1177 1.3539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.97094951
-Hartree energ DENC = -2823.44507030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.49039912
PAW double counting = 4268.25683784 -4206.60001016
entropy T*S EENTRO = 0.01159889
eigenvalues EBANDS = -599.87841363
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.55855754 eV
energy without entropy = -88.57015643 energy(sigma->0) = -88.56242384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3598775E+00 (-0.6207385E-01)
number of electron 50.0000048 magnetization
augmentation part 2.0338026 magnetization
Broyden mixing:
rms(total) = 0.16793E+00 rms(broyden)= 0.16791E+00
rms(prec ) = 0.22831E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4428
2.1409 1.0937 1.0937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.97094951
-Hartree energ DENC = -2837.45169916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.66100706
PAW double counting = 4870.67221722 -4809.00646006
entropy T*S EENTRO = 0.01159845
eigenvalues EBANDS = -586.69144425
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.19868004 eV
energy without entropy = -88.21027849 energy(sigma->0) = -88.20254619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8163829E-01 (-0.1320768E-01)
number of electron 50.0000048 magnetization
augmentation part 2.0321634 magnetization
Broyden mixing:
rms(total) = 0.43935E-01 rms(broyden)= 0.43908E-01
rms(prec ) = 0.84350E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4616
2.3576 1.0608 1.0608 1.3675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.97094951
-Hartree energ DENC = -2852.87719446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.63333680
PAW double counting = 5090.04961147 -5028.44288530
entropy T*S EENTRO = 0.01160090
eigenvalues EBANDS = -572.09761187
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.11704175 eV
energy without entropy = -88.12864265 energy(sigma->0) = -88.12090872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) : 0.6743111E-02 (-0.2961762E-02)
number of electron 50.0000048 magnetization
augmentation part 2.0252026 magnetization
Broyden mixing:
rms(total) = 0.29624E-01 rms(broyden)= 0.29615E-01
rms(prec ) = 0.55131E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5741
2.3175 2.3175 0.9709 1.1325 1.1325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.97094951
-Hartree energ DENC = -2859.66710957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.93534912
PAW double counting = 5114.18701070 -5052.58969692
entropy T*S EENTRO = 0.01160205
eigenvalues EBANDS = -565.59355472
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.11029864 eV
energy without entropy = -88.12190069 energy(sigma->0) = -88.11416599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.5195627E-02 (-0.1925839E-02)
number of electron 50.0000048 magnetization
augmentation part 2.0334111 magnetization
Broyden mixing:
rms(total) = 0.22891E-01 rms(broyden)= 0.22876E-01
rms(prec ) = 0.38224E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4677
2.4191 2.4191 1.0927 1.0927 0.8914 0.8914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.97094951
-Hartree energ DENC = -2862.18130253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.92520334
PAW double counting = 5052.05895130 -4990.42551216
entropy T*S EENTRO = 0.01160077
eigenvalues EBANDS = -563.11053569
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.11549426 eV
energy without entropy = -88.12709504 energy(sigma->0) = -88.11936119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1455208E-05 (-0.3972278E-03)
number of electron 50.0000048 magnetization
augmentation part 2.0296796 magnetization
Broyden mixing:
rms(total) = 0.15623E-01 rms(broyden)= 0.15620E-01
rms(prec ) = 0.27791E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4957
2.5880 2.5880 0.9256 1.1337 1.1337 1.0506 1.0506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.97094951
-Hartree energ DENC = -2863.87335339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.00147901
PAW double counting = 5066.34028542 -5004.71269382
entropy T*S EENTRO = 0.01160113
eigenvalues EBANDS = -561.48891186
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.11549281 eV
energy without entropy = -88.12709394 energy(sigma->0) = -88.11935985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 676
total energy-change (2. order) :-0.3723656E-02 (-0.7840394E-03)
number of electron 50.0000048 magnetization
augmentation part 2.0286285 magnetization
Broyden mixing:
rms(total) = 0.12054E-01 rms(broyden)= 0.12041E-01
rms(prec ) = 0.19391E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5297
2.9403 2.4282 1.8961 1.1027 1.1027 0.9272 0.9203 0.9203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.97094951
-Hartree energ DENC = -2865.29724035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.01929779
PAW double counting = 5062.24447683 -5000.60639107
entropy T*S EENTRO = 0.01160093
eigenvalues EBANDS = -560.09706130
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.11921647 eV
energy without entropy = -88.13081740 energy(sigma->0) = -88.12308344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2229054E-02 (-0.1271720E-03)
number of electron 50.0000048 magnetization
augmentation part 2.0277494 magnetization
Broyden mixing:
rms(total) = 0.89582E-02 rms(broyden)= 0.89575E-02
rms(prec ) = 0.13435E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5761
3.5264 2.6108 2.0917 0.9600 0.9600 1.0958 1.0958 0.9342 0.9106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.97094951
-Hartree energ DENC = -2866.48694276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.05155904
PAW double counting = 5068.11403107 -5006.47536434
entropy T*S EENTRO = 0.01160105
eigenvalues EBANDS = -558.94243028
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.12144552 eV
energy without entropy = -88.13304657 energy(sigma->0) = -88.12531254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1897647E-02 (-0.1485177E-03)
number of electron 50.0000048 magnetization
augmentation part 2.0273412 magnetization
Broyden mixing:
rms(total) = 0.32416E-02 rms(broyden)= 0.32329E-02
rms(prec ) = 0.61966E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6911
4.6711 2.6376 2.2616 1.2009 1.1270 0.9697 1.0268 1.0268 0.9946 0.9946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.97094951
-Hartree energ DENC = -2867.00084899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.05533488
PAW double counting = 5066.06654925 -5004.42883234
entropy T*S EENTRO = 0.01160105
eigenvalues EBANDS = -558.43324772
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.12334317 eV
energy without entropy = -88.13494422 energy(sigma->0) = -88.12721018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) :-0.1834919E-02 (-0.2620125E-04)
number of electron 50.0000048 magnetization
augmentation part 2.0278400 magnetization
Broyden mixing:
rms(total) = 0.15195E-02 rms(broyden)= 0.15188E-02
rms(prec ) = 0.31632E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7400
5.5074 2.6725 2.3332 1.6546 0.9807 0.9807 1.0526 1.0526 0.9325 0.9865
0.9865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.97094951
-Hartree energ DENC = -2867.18862186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.04911286
PAW double counting = 5064.27538616 -5002.63731134
entropy T*S EENTRO = 0.01160097
eigenvalues EBANDS = -558.24144558
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.12517809 eV
energy without entropy = -88.13677906 energy(sigma->0) = -88.12904508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.7546822E-03 (-0.6222786E-05)
number of electron 50.0000048 magnetization
augmentation part 2.0280100 magnetization
Broyden mixing:
rms(total) = 0.11018E-02 rms(broyden)= 0.11016E-02
rms(prec ) = 0.20930E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8662
6.4917 2.9601 2.2359 2.2359 0.9805 0.9805 1.0394 1.0394 0.9267 1.1951
1.1951 1.1139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.97094951
-Hartree energ DENC = -2867.25404526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.04689976
PAW double counting = 5063.79832205 -5002.16057592
entropy T*S EENTRO = 0.01160091
eigenvalues EBANDS = -558.17423501
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.12593277 eV
energy without entropy = -88.13753368 energy(sigma->0) = -88.12979974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.6814736E-03 (-0.9181658E-05)
number of electron 50.0000048 magnetization
augmentation part 2.0280135 magnetization
Broyden mixing:
rms(total) = 0.10956E-02 rms(broyden)= 0.10952E-02
rms(prec ) = 0.15348E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8409
6.6929 3.1601 2.5598 1.9626 1.5418 0.9762 0.9762 0.9349 0.9349 1.0785
1.0785 1.0176 1.0176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.97094951
-Hartree energ DENC = -2867.26158817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.04467329
PAW double counting = 5064.82012491 -5003.18261633
entropy T*S EENTRO = 0.01160087
eigenvalues EBANDS = -558.16490952
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.12661424 eV
energy without entropy = -88.13821511 energy(sigma->0) = -88.13048120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 501
total energy-change (2. order) :-0.1170258E-03 (-0.9027502E-06)
number of electron 50.0000048 magnetization
augmentation part 2.0279328 magnetization
Broyden mixing:
rms(total) = 0.74525E-03 rms(broyden)= 0.74520E-03
rms(prec ) = 0.10434E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9373
7.3225 3.6801 2.3946 2.3946 1.6036 0.9744 0.9744 1.3147 1.3147 1.0631
1.0631 0.9482 1.0375 1.0375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.97094951
-Hartree energ DENC = -2867.27910508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.04584379
PAW double counting = 5065.39938873 -5003.76202972
entropy T*S EENTRO = 0.01160088
eigenvalues EBANDS = -558.14853057
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.12673127 eV
energy without entropy = -88.13833215 energy(sigma->0) = -88.13059823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 590
total energy-change (2. order) :-0.1330156E-03 (-0.4750176E-05)
number of electron 50.0000048 magnetization
augmentation part 2.0278930 magnetization
Broyden mixing:
rms(total) = 0.80143E-03 rms(broyden)= 0.80072E-03
rms(prec ) = 0.10339E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9099
7.5100 4.1111 2.6076 2.3581 1.7746 0.9721 0.9721 1.0921 1.0921 1.1270
0.9199 1.0069 1.0069 1.0492 1.0492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.97094951
-Hartree energ DENC = -2867.24891761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.04452435
PAW double counting = 5065.06185177 -5003.42419987
entropy T*S EENTRO = 0.01160089
eigenvalues EBANDS = -558.17782452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.12686428 eV
energy without entropy = -88.13846517 energy(sigma->0) = -88.13073125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1206976E-04 (-0.5938424E-06)
number of electron 50.0000048 magnetization
augmentation part 2.0279103 magnetization
Broyden mixing:
rms(total) = 0.46765E-03 rms(broyden)= 0.46759E-03
rms(prec ) = 0.59920E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8893
7.6127 4.2137 2.6228 2.3075 1.7518 1.2131 1.2131 0.9791 0.9791 1.3335
1.0509 1.0509 1.0447 1.0447 0.9055 0.9055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.97094951
-Hartree energ DENC = -2867.25149617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.04466718
PAW double counting = 5065.16029316 -5003.52270470
entropy T*S EENTRO = 0.01160088
eigenvalues EBANDS = -558.17533740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.12687635 eV
energy without entropy = -88.13847723 energy(sigma->0) = -88.13074331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.2197977E-04 (-0.1161699E-05)
number of electron 50.0000048 magnetization
augmentation part 2.0279102 magnetization
Broyden mixing:
rms(total) = 0.35239E-03 rms(broyden)= 0.35197E-03
rms(prec ) = 0.45363E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9271
7.6994 4.6592 2.7417 2.6101 1.9651 1.9651 0.9747 0.9747 1.0258 1.0258
1.0719 1.0719 0.9836 0.9836 1.1276 0.9402 0.9402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.97094951
-Hartree energ DENC = -2867.25228297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.04469427
PAW double counting = 5065.03845877 -5003.40096727
entropy T*S EENTRO = 0.01160087
eigenvalues EBANDS = -558.17450272
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.12689833 eV
energy without entropy = -88.13849921 energy(sigma->0) = -88.13076529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 482
total energy-change (2. order) :-0.1199930E-04 (-0.3197377E-06)
number of electron 50.0000048 magnetization
augmentation part 2.0279225 magnetization
Broyden mixing:
rms(total) = 0.38179E-03 rms(broyden)= 0.38174E-03
rms(prec ) = 0.48048E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9080
7.8005 4.9186 3.0542 2.4142 2.2951 1.8031 0.9889 0.9889 0.9818 0.9818
1.1827 1.0374 1.0374 1.0808 1.0808 0.9005 0.9005 0.8975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.97094951
-Hartree energ DENC = -2867.24823961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.04450127
PAW double counting = 5064.77494960 -5003.13743815
entropy T*S EENTRO = 0.01160087
eigenvalues EBANDS = -558.17838503
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.12691033 eV
energy without entropy = -88.13851121 energy(sigma->0) = -88.13077729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.7996455E-06 (-0.6852875E-07)
number of electron 50.0000048 magnetization
augmentation part 2.0279225 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.97094951
-Hartree energ DENC = -2867.24855553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.04457451
PAW double counting = 5064.79192866 -5003.15439258
entropy T*S EENTRO = 0.01160088
eigenvalues EBANDS = -558.17816777
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.12691113 eV
energy without entropy = -88.13851201 energy(sigma->0) = -88.13077809
--------------------------------------------------------------------------------------------------------
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 -79.6736 2 -79.5760 3 -79.6048 4 -80.0829 5 -93.2590
6 -93.2218 7 -93.4230 8 -93.4170 9 -39.8459 10 -39.7770
11 -39.7016 12 -39.6367 13 -39.4531 14 -39.4022 15 -38.7737
16 -39.4135 17 -39.7127 18 -44.2236
E-fermi : -5.1219 XC(G=0): -2.6773 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2468 2.00000
2 -23.9616 2.00000
3 -23.3802 2.00000
4 -23.1076 2.00000
5 -14.1667 2.00000
6 -13.5490 2.00000
7 -12.7889 2.00000
8 -11.6417 2.00000
9 -10.3862 2.00000
10 -9.8542 2.00000
11 -9.3310 2.00000
12 -9.0971 2.00000
13 -8.8414 2.00000
14 -8.6651 2.00000
15 -8.3349 2.00000
16 -8.0417 2.00000
17 -7.7949 2.00000
18 -7.3998 2.00000
19 -7.1194 2.00000
20 -7.0394 2.00000
21 -6.8490 2.00000
22 -6.3164 2.00000
23 -6.0327 2.00000
24 -5.8444 2.00000
25 -5.2883 1.99553
26 -1.5570 -0.00000
27 0.0237 -0.00000
28 0.3890 0.00000
29 0.5058 0.00000
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31 0.7782 0.00000
32 1.2504 0.00000
33 1.4169 0.00000
34 1.5351 0.00000
35 1.5742 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2474 2.00000
2 -23.9620 2.00000
3 -23.3807 2.00000
4 -23.1082 2.00000
5 -14.1670 2.00000
6 -13.5494 2.00000
7 -12.7891 2.00000
8 -11.6422 2.00000
9 -10.3848 2.00000
10 -9.8551 2.00000
11 -9.3334 2.00000
12 -9.0977 2.00000
13 -8.8410 2.00000
14 -8.6647 2.00000
15 -8.3353 2.00000
16 -8.0425 2.00000
17 -7.7963 2.00000
18 -7.4011 2.00000
19 -7.1200 2.00000
20 -7.0409 2.00000
21 -6.8502 2.00000
22 -6.3174 2.00000
23 -6.0265 2.00000
24 -5.8526 2.00000
25 -5.2892 1.99753
26 -1.5525 -0.00000
27 0.1562 -0.00000
28 0.3875 0.00000
29 0.5736 0.00000
30 0.5790 0.00000
31 0.7216 0.00000
32 0.9718 0.00000
33 1.3914 0.00000
34 1.4551 0.00000
35 1.5653 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2473 2.00000
2 -23.9621 2.00000
3 -23.3806 2.00000
4 -23.1082 2.00000
5 -14.1650 2.00000
6 -13.5510 2.00000
7 -12.7917 2.00000
8 -11.6419 2.00000
9 -10.3800 2.00000
10 -9.8532 2.00000
11 -9.3310 2.00000
12 -9.1081 2.00000
13 -8.8397 2.00000
14 -8.6665 2.00000
15 -8.3377 2.00000
16 -8.0450 2.00000
17 -7.7951 2.00000
18 -7.4008 2.00000
19 -7.1106 2.00000
20 -7.0409 2.00000
21 -6.8453 2.00000
22 -6.3171 2.00000
23 -6.0341 2.00000
24 -5.8443 2.00000
25 -5.2920 2.00377
26 -1.5366 -0.00000
27 -0.0426 -0.00000
28 0.3053 0.00000
29 0.5011 0.00000
30 0.5655 0.00000
31 1.0073 0.00000
32 1.1718 0.00000
33 1.2731 0.00000
34 1.4631 0.00000
35 1.5728 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2473 2.00000
2 -23.9622 2.00000
3 -23.3807 2.00000
4 -23.1081 2.00000
5 -14.1671 2.00000
6 -13.5492 2.00000
7 -12.7890 2.00000
8 -11.6424 2.00000
9 -10.3860 2.00000
10 -9.8546 2.00000
11 -9.3318 2.00000
12 -9.0973 2.00000
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16 -8.0424 2.00000
17 -7.7961 2.00000
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20 -7.0415 2.00000
21 -6.8482 2.00000
22 -6.3173 2.00000
23 -6.0334 2.00000
24 -5.8465 2.00000
25 -5.2885 1.99591
26 -1.5575 -0.00000
27 0.1209 -0.00000
28 0.3678 0.00000
29 0.4711 0.00000
30 0.6323 0.00000
31 0.8698 0.00000
32 1.0068 0.00000
33 1.3489 0.00000
34 1.4865 0.00000
35 1.6027 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2473 2.00000
2 -23.9621 2.00000
3 -23.3806 2.00000
4 -23.1081 2.00000
5 -14.1650 2.00000
6 -13.5510 2.00000
7 -12.7917 2.00000
8 -11.6420 2.00000
9 -10.3784 2.00000
10 -9.8535 2.00000
11 -9.3329 2.00000
12 -9.1081 2.00000
13 -8.8388 2.00000
14 -8.6657 2.00000
15 -8.3376 2.00000
16 -8.0451 2.00000
17 -7.7959 2.00000
18 -7.4011 2.00000
19 -7.1105 2.00000
20 -7.0412 2.00000
21 -6.8460 2.00000
22 -6.3174 2.00000
23 -6.0272 2.00000
24 -5.8518 2.00000
25 -5.2924 2.00454
26 -1.5339 -0.00000
27 0.0136 -0.00000
28 0.4291 0.00000
29 0.5032 0.00000
30 0.6951 0.00000
31 0.8500 0.00000
32 1.0554 0.00000
33 1.2747 0.00000
34 1.4269 0.00000
35 1.4566 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2473 2.00000
2 -23.9620 2.00000
3 -23.3807 2.00000
4 -23.1082 2.00000
5 -14.1650 2.00000
6 -13.5509 2.00000
7 -12.7917 2.00000
8 -11.6421 2.00000
9 -10.3796 2.00000
10 -9.8532 2.00000
11 -9.3314 2.00000
12 -9.1078 2.00000
13 -8.8394 2.00000
14 -8.6673 2.00000
15 -8.3370 2.00000
16 -8.0449 2.00000
17 -7.7956 2.00000
18 -7.4008 2.00000
19 -7.1101 2.00000
20 -7.0421 2.00000
21 -6.8440 2.00000
22 -6.3174 2.00000
23 -6.0340 2.00000
24 -5.8456 2.00000
25 -5.2916 2.00286
26 -1.5375 -0.00000
27 -0.0355 -0.00000
28 0.3852 0.00000
29 0.5723 0.00000
30 0.6812 0.00000
31 0.9163 0.00000
32 0.9540 0.00000
33 1.2341 0.00000
34 1.3989 0.00000
35 1.5922 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2473 2.00000
2 -23.9621 2.00000
3 -23.3807 2.00000
4 -23.1081 2.00000
5 -14.1670 2.00000
6 -13.5494 2.00000
7 -12.7890 2.00000
8 -11.6423 2.00000
9 -10.3844 2.00000
10 -9.8550 2.00000
11 -9.3338 2.00000
12 -9.0975 2.00000
13 -8.8407 2.00000
14 -8.6654 2.00000
15 -8.3348 2.00000
16 -8.0424 2.00000
17 -7.7970 2.00000
18 -7.4010 2.00000
19 -7.1193 2.00000
20 -7.0418 2.00000
21 -6.8488 2.00000
22 -6.3174 2.00000
23 -6.0264 2.00000
24 -5.8541 2.00000
25 -5.2888 1.99673
26 -1.5528 -0.00000
27 0.1966 -0.00000
28 0.3966 0.00000
29 0.5628 0.00000
30 0.6210 0.00000
31 0.8324 0.00000
32 1.0973 0.00000
33 1.2470 0.00000
34 1.4233 0.00000
35 1.4939 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2468 2.00000
2 -23.9617 2.00000
3 -23.3803 2.00000
4 -23.1078 2.00000
5 -14.1648 2.00000
6 -13.5507 2.00000
7 -12.7913 2.00000
8 -11.6417 2.00000
9 -10.3778 2.00000
10 -9.8532 2.00000
11 -9.3330 2.00000
12 -9.1076 2.00000
13 -8.8381 2.00000
14 -8.6660 2.00000
15 -8.3367 2.00000
16 -8.0447 2.00000
17 -7.7962 2.00000
18 -7.4004 2.00000
19 -7.1095 2.00000
20 -7.0416 2.00000
21 -6.8440 2.00000
22 -6.3169 2.00000
23 -6.0265 2.00000
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25 -5.2917 2.00310
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30 0.7095 0.00000
31 0.9569 0.00000
32 1.1766 0.00000
33 1.2496 0.00000
34 1.3059 0.00000
35 1.5445 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
13.677 -16.758 -0.042 -0.022 0.005 0.053 0.028 -0.007
-16.758 20.563 0.053 0.029 -0.007 -0.067 -0.036 0.009
-0.042 0.053 -10.245 0.011 -0.037 12.654 -0.015 0.049
-0.022 0.029 0.011 -10.249 0.062 -0.015 12.660 -0.083
0.005 -0.007 -0.037 0.062 -10.344 0.049 -0.083 12.787
0.053 -0.067 12.654 -0.015 0.049 -15.550 0.020 -0.066
0.028 -0.036 -0.015 12.660 -0.083 0.020 -15.557 0.111
-0.007 0.009 0.049 -0.083 12.787 -0.066 0.111 -15.728
total augmentation occupancy for first ion, spin component: 1
3.010 0.573 0.146 0.077 -0.022 0.059 0.031 -0.008
0.573 0.140 0.136 0.072 -0.017 0.027 0.014 -0.003
0.146 0.136 2.264 -0.023 0.069 0.278 -0.016 0.050
0.077 0.072 -0.023 2.291 -0.122 -0.016 0.287 -0.085
-0.022 -0.017 0.069 -0.122 2.461 0.050 -0.085 0.414
0.059 0.027 0.278 -0.016 0.050 0.038 -0.005 0.014
0.031 0.014 -0.016 0.287 -0.085 -0.005 0.042 -0.024
-0.008 -0.003 0.050 -0.085 0.414 0.014 -0.024 0.078
------------------------ 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 -84.42190 1180.25184 -199.86108 -94.97837 -83.27171 -628.29406
Hartree 689.60933 1556.24771 621.39376 -60.00525 -40.04301 -444.55594
E(xc) -202.53036 -201.34111 -202.71718 -0.18566 -0.16125 -0.47373
Local -1193.27493 -3274.58223 -1016.29510 153.30226 116.61572 1058.16114
n-local 12.43536 13.70044 15.85812 -0.61388 -1.09172 0.82457
augment 8.20732 5.70020 8.18729 0.41003 0.43866 0.51489
Kinetic 755.33807 697.07731 760.80133 6.50934 8.02941 11.67058
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.1040490 -15.4127860 -5.0998005 4.4384723 0.5160980 -2.1525567
in kB -11.3819463 -24.6940163 -8.1707847 7.1112197 0.8268805 -3.4487775
external PRESSURE = -14.7489158 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
-----------------------------------------------------------------------------------------------
-.323E+02 0.179E+03 0.620E+02 0.345E+02 -.196E+03 -.712E+02 -.198E+01 0.171E+02 0.910E+01 -.138E-03 -.898E-03 -.404E-03
-.748E+02 -.484E+02 0.137E+03 0.761E+02 0.500E+02 -.152E+03 -.234E+01 -.432E+00 0.151E+02 -.356E-05 -.658E-04 -.153E-03
0.367E+02 0.526E+02 -.146E+03 -.267E+02 -.577E+02 0.159E+03 -.991E+01 0.502E+01 -.139E+02 -.450E-03 -.480E-04 -.102E-02
0.607E+02 -.121E+03 0.652E+00 -.533E+02 0.104E+03 -.140E+02 -.738E+01 0.154E+02 0.139E+02 -.616E-04 0.195E-03 0.404E-03
0.119E+03 0.129E+03 -.157E+02 -.121E+03 -.131E+03 0.148E+02 0.206E+01 0.343E+01 0.148E+01 0.978E-03 -.106E-02 -.138E-02
-.164E+03 0.622E+02 0.290E+02 0.167E+03 -.640E+02 -.280E+02 -.366E+01 0.226E+01 -.992E+00 -.884E-03 -.964E-03 0.220E-03
0.916E+02 -.568E+02 -.128E+03 -.948E+02 0.554E+02 0.134E+03 0.279E+01 0.118E+01 -.520E+01 -.439E-03 0.105E-02 0.279E-03
-.311E+01 -.117E+03 0.503E+02 0.134E+02 0.125E+03 -.524E+02 -.102E+02 -.717E+01 0.182E+01 0.191E-04 0.397E-03 -.122E-03
0.103E+02 0.403E+02 -.287E+02 -.104E+02 -.427E+02 0.306E+02 0.384E-01 0.252E+01 -.195E+01 0.460E-04 -.578E-04 -.139E-03
0.445E+02 0.137E+02 0.268E+02 -.470E+02 -.136E+02 -.287E+02 0.246E+01 -.993E-01 0.198E+01 0.111E-03 -.702E-04 -.110E-04
-.315E+02 0.263E+02 0.344E+02 0.328E+02 -.277E+02 -.366E+02 -.137E+01 0.167E+01 0.230E+01 -.586E-04 -.808E-04 0.195E-04
-.427E+02 0.419E+01 -.298E+02 0.445E+02 -.384E+01 0.321E+02 -.189E+01 -.275E+00 -.245E+01 -.279E-04 -.526E-04 -.763E-05
0.483E+02 -.227E+01 -.161E+02 -.505E+02 0.229E+01 0.162E+02 0.284E+01 0.443E+00 -.284E+00 -.296E-04 0.760E-04 0.257E-04
-.848E+01 -.131E+02 -.474E+02 0.937E+01 0.137E+02 0.493E+02 -.125E+01 -.357E+00 -.259E+01 -.273E-04 0.120E-03 0.260E-04
0.153E+02 -.267E+02 0.232E+02 -.148E+02 0.256E+02 -.232E+02 0.833E+00 -.915E+00 0.360E+00 0.536E-04 0.603E-04 -.124E-04
-.175E+02 -.262E+02 0.363E+02 0.192E+02 0.275E+02 -.394E+02 -.117E+01 -.140E+01 0.269E+01 -.145E-05 0.680E-04 -.691E-06
-.323E+02 -.268E+02 -.233E+02 0.335E+02 0.276E+02 0.255E+02 -.147E+01 -.878E+00 -.248E+01 -.487E-05 0.636E-04 -.276E-04
0.119E+02 -.980E+02 0.142E+02 -.121E+02 0.105E+03 -.159E+02 -.328E-01 -.777E+01 0.205E+01 0.179E-04 0.155E-03 -.130E-04
-----------------------------------------------------------------------------------------------
0.316E+02 -.297E+02 -.209E+02 -.497E-13 0.000E+00 -.657E-13 -.316E+02 0.297E+02 0.209E+02 -.900E-03 -.112E-02 -.231E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69144 2.29379 4.81756 0.252823 -0.012558 -0.101620
5.55036 4.66937 3.82253 -1.015012 1.195495 0.352290
3.31562 3.71937 6.66212 0.034803 -0.084893 -0.917789
3.19977 6.41339 5.84299 -0.036038 -1.443078 0.523563
3.31244 2.33647 5.69368 0.007713 1.007079 0.558833
6.02332 3.16685 4.37304 -0.491483 0.456258 -0.026818
2.78152 5.25799 6.99024 -0.352994 -0.176392 0.848112
5.10505 6.34426 4.00602 0.149886 0.703786 -0.237566
3.28614 1.15613 6.59907 -0.031147 0.044686 -0.020461
2.14583 2.38035 4.76565 0.017806 -0.034353 0.055408
6.68015 2.38880 3.27520 -0.108220 0.270580 0.070818
6.93840 3.30675 5.55329 -0.113050 0.072503 -0.142567
1.26004 5.06917 7.12368 0.677130 0.465192 -0.181882
3.44153 5.50083 8.36039 -0.354923 0.228402 -0.780409
3.67484 7.63077 3.75488 1.327568 -2.000322 0.432060
5.67550 6.93545 2.79307 0.532742 -0.149007 -0.408843
5.82777 6.78871 5.25559 -0.284334 -0.066179 -0.316491
3.19115 7.36673 5.62158 -0.213270 -0.477199 0.293364
-----------------------------------------------------------------------------------
total drift: 0.000924 -0.014576 -0.003739
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -88.1269111328 eV
energy without entropy= -88.1385120126 energy(sigma->0) = -88.13077809
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.973 0.005 4.214
2 1.234 2.923 0.004 4.161
3 1.236 2.948 0.004 4.188
4 1.232 2.960 0.007 4.198
5 0.671 0.939 0.290 1.900
6 0.669 0.930 0.288 1.887
7 0.660 0.898 0.275 1.833
8 0.677 0.840 0.159 1.675
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.150 0.001 0.000 0.151
12 0.150 0.001 0.000 0.151
13 0.146 0.001 0.000 0.147
14 0.146 0.001 0.000 0.146
15 0.121 0.000 0.000 0.121
16 0.154 0.001 0.000 0.155
17 0.147 0.001 0.000 0.148
18 0.143 0.006 0.000 0.150
--------------------------------------------------
tot 9.08 15.42 1.03 25.53
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): 162.674
User time (sec): 161.831
System time (sec): 0.844
Elapsed time (sec): 163.174
Maximum memory used (kb): 893268.
Average memory used (kb): N/A
Minor page faults: 141653
Major page faults: 0
Voluntary context switches: 5418