./iterations/neb0_image04_iter115_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 01:50:37
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 0.467 0.236 0.491- 5 1.64 6 1.65
2 0.521 0.488 0.404- 6 1.64 8 1.65
3 0.319 0.355 0.681- 7 1.63 5 1.65
4 0.341 0.603 0.577- 18 0.96 7 1.65
5 0.328 0.228 0.577- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.584 0.341 0.442- 11 1.49 12 1.50 2 1.64 1 1.65
7 0.278 0.512 0.701- 14 1.49 13 1.49 3 1.63 4 1.65
8 0.532 0.653 0.401- 16 1.48 17 1.48 15 1.50 2 1.65
9 0.331 0.102 0.655- 5 1.48
10 0.210 0.231 0.486- 5 1.49
11 0.644 0.282 0.319- 6 1.49
12 0.685 0.353 0.551- 6 1.50
13 0.131 0.531 0.694- 7 1.49
14 0.342 0.559 0.827- 7 1.49
15 0.407 0.736 0.396- 8 1.50
16 0.594 0.683 0.270- 8 1.48
17 0.609 0.702 0.517- 8 1.48
18 0.289 0.676 0.543- 4 0.96
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)
0.466730440 0.236145280 0.490675280
0.520783800 0.488078510 0.404316990
0.319287890 0.355408020 0.681141380
0.340532600 0.602565320 0.577486270
0.327706370 0.228101430 0.576854190
0.584070620 0.341045500 0.441606210
0.278495610 0.512472010 0.700547240
0.531967930 0.652940420 0.400671850
0.330622500 0.101878320 0.654889350
0.210417390 0.231494470 0.485679660
0.643851770 0.282178380 0.319066850
0.684894450 0.352962280 0.551348870
0.130570200 0.530776800 0.694450400
0.341725840 0.559146910 0.826601350
0.406965200 0.735750720 0.395911170
0.594042760 0.683304140 0.269699330
0.608793840 0.702369690 0.517373410
0.288626880 0.675899730 0.542738200
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)
0.46673044 0.23614528 0.49067528
0.52078380 0.48807851 0.40431699
0.31928789 0.35540802 0.68114138
0.34053260 0.60256532 0.57748627
0.32770637 0.22810143 0.57685419
0.58407062 0.34104550 0.44160621
0.27849561 0.51247201 0.70054724
0.53196793 0.65294042 0.40067185
0.33062250 0.10187832 0.65488935
0.21041739 0.23149447 0.48567966
0.64385177 0.28217838 0.31906685
0.68489445 0.35296228 0.55134887
0.13057020 0.53077680 0.69445040
0.34172584 0.55914691 0.82660135
0.40696520 0.73575072 0.39591117
0.59404276 0.68330414 0.26969933
0.60879384 0.70236969 0.51737341
0.28862688 0.67589973 0.54273820
position of ions in cartesian coordinates (Angst):
4.66730440 2.36145280 4.90675280
5.20783800 4.88078510 4.04316990
3.19287890 3.55408020 6.81141380
3.40532600 6.02565320 5.77486270
3.27706370 2.28101430 5.76854190
5.84070620 3.41045500 4.41606210
2.78495610 5.12472010 7.00547240
5.31967930 6.52940420 4.00671850
3.30622500 1.01878320 6.54889350
2.10417390 2.31494470 4.85679660
6.43851770 2.82178380 3.19066850
6.84894450 3.52962280 5.51348870
1.30570200 5.30776800 6.94450400
3.41725840 5.59146910 8.26601350
4.06965200 7.35750720 3.95911170
5.94042760 6.83304140 2.69699330
6.08793840 7.02369690 5.17373410
2.88626880 6.75899730 5.42738200
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1339
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) : 0.3705503E+03 (-0.1431767E+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 = 1042.04810748
-Hartree energ DENC = -2834.30640899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.22181292
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00127645
eigenvalues EBANDS = -270.13928314
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.55032271 eV
energy without entropy = 370.54904626 energy(sigma->0) = 370.54989723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3665277E+03 (-0.3546670E+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 = 1042.04810748
-Hartree energ DENC = -2834.30640899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.22181292
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00244610
eigenvalues EBANDS = -636.66811099
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.02266450 eV
energy without entropy = 4.02021840 energy(sigma->0) = 4.02184914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.9956041E+02 (-0.9924682E+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 = 1042.04810748
-Hartree energ DENC = -2834.30640899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.22181292
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02732955
eigenvalues EBANDS = -736.25340620
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.53774726 eV
energy without entropy = -95.56507681 energy(sigma->0) = -95.54685711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4367102E+01 (-0.4356333E+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 = 1042.04810748
-Hartree energ DENC = -2834.30640899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.22181292
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.04006210
eigenvalues EBANDS = -740.63324078
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.90484929 eV
energy without entropy = -99.94491138 energy(sigma->0) = -99.91820332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8398241E-01 (-0.8394280E-01)
number of electron 50.0000028 magnetization
augmentation part 2.6710780 magnetization
Broyden mixing:
rms(total) = 0.22235E+01 rms(broyden)= 0.22225E+01
rms(prec ) = 0.27325E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1042.04810748
-Hartree energ DENC = -2834.30640899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.22181292
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03946600
eigenvalues EBANDS = -740.71662709
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.98883170 eV
energy without entropy = -100.02829769 energy(sigma->0) = -100.00198703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8551881E+01 (-0.3004725E+01)
number of electron 50.0000025 magnetization
augmentation part 2.1174372 magnetization
Broyden mixing:
rms(total) = 0.11639E+01 rms(broyden)= 0.11635E+01
rms(prec ) = 0.13005E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1816
1.1816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1042.04810748
-Hartree energ DENC = -2936.92443571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.88117216
PAW double counting = 3107.58230216 -3045.99072523
entropy T*S EENTRO = 0.02616420
eigenvalues EBANDS = -634.69468736
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43695111 eV
energy without entropy = -91.46311531 energy(sigma->0) = -91.44567251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8597340E+00 (-0.1770765E+00)
number of electron 50.0000023 magnetization
augmentation part 2.0297448 magnetization
Broyden mixing:
rms(total) = 0.47986E+00 rms(broyden)= 0.47979E+00
rms(prec ) = 0.58874E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2727
1.1291 1.4162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1042.04810748
-Hartree energ DENC = -2964.22237738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.00960966
PAW double counting = 4743.35628108 -4681.89140994
entropy T*S EENTRO = 0.02648585
eigenvalues EBANDS = -608.53906504
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57721710 eV
energy without entropy = -90.60370295 energy(sigma->0) = -90.58604571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3982237E+00 (-0.5590851E-01)
number of electron 50.0000023 magnetization
augmentation part 2.0509845 magnetization
Broyden mixing:
rms(total) = 0.16461E+00 rms(broyden)= 0.16459E+00
rms(prec ) = 0.22960E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4657
2.1805 1.1084 1.1084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1042.04810748
-Hartree energ DENC = -2980.05880303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.26706585
PAW double counting = 5466.73019053 -5405.27369696
entropy T*S EENTRO = 0.02640582
eigenvalues EBANDS = -593.55341430
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17899342 eV
energy without entropy = -90.20539924 energy(sigma->0) = -90.18779536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9410467E-01 (-0.1318146E-01)
number of electron 50.0000023 magnetization
augmentation part 2.0546596 magnetization
Broyden mixing:
rms(total) = 0.44240E-01 rms(broyden)= 0.44217E-01
rms(prec ) = 0.91808E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5235
2.3948 1.1113 1.1113 1.4767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1042.04810748
-Hartree energ DENC = -2996.25671429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26586856
PAW double counting = 5751.57442365 -5690.16976729
entropy T*S EENTRO = 0.02174477
eigenvalues EBANDS = -578.20370282
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08488876 eV
energy without entropy = -90.10663353 energy(sigma->0) = -90.09213701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.9444707E-02 (-0.5556784E-02)
number of electron 50.0000023 magnetization
augmentation part 2.0435765 magnetization
Broyden mixing:
rms(total) = 0.34919E-01 rms(broyden)= 0.34900E-01
rms(prec ) = 0.61273E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5800
2.3053 2.3053 0.9522 1.1688 1.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1042.04810748
-Hartree energ DENC = -3005.51634838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64589692
PAW double counting = 5787.76690535 -5726.37639776
entropy T*S EENTRO = 0.01658385
eigenvalues EBANDS = -569.29534271
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07544405 eV
energy without entropy = -90.09202790 energy(sigma->0) = -90.08097200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4301319E-02 (-0.1658170E-02)
number of electron 50.0000023 magnetization
augmentation part 2.0511795 magnetization
Broyden mixing:
rms(total) = 0.16606E-01 rms(broyden)= 0.16596E-01
rms(prec ) = 0.36436E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5479
2.5730 2.3079 0.9614 1.1423 1.1514 1.1514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1042.04810748
-Hartree energ DENC = -3006.51274422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54804423
PAW double counting = 5711.02433069 -5649.58464880
entropy T*S EENTRO = 0.01529369
eigenvalues EBANDS = -568.25327964
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07974537 eV
energy without entropy = -90.09503906 energy(sigma->0) = -90.08484327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.5810833E-03 (-0.4380612E-03)
number of electron 50.0000023 magnetization
augmentation part 2.0504837 magnetization
Broyden mixing:
rms(total) = 0.13816E-01 rms(broyden)= 0.13813E-01
rms(prec ) = 0.26040E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5997
2.8691 2.6258 0.9337 1.2245 1.2245 1.1603 1.1603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1042.04810748
-Hartree energ DENC = -3009.62172812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66411268
PAW double counting = 5727.90840646 -5666.46887794
entropy T*S EENTRO = 0.01414014
eigenvalues EBANDS = -565.25963834
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08032645 eV
energy without entropy = -90.09446659 energy(sigma->0) = -90.08503983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 821
total energy-change (2. order) :-0.4278014E-02 (-0.6813067E-03)
number of electron 50.0000023 magnetization
augmentation part 2.0462820 magnetization
Broyden mixing:
rms(total) = 0.11013E-01 rms(broyden)= 0.11006E-01
rms(prec ) = 0.17607E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6880
3.5778 2.3910 2.3910 1.1415 1.1415 0.9497 0.9556 0.9556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1042.04810748
-Hartree energ DENC = -3011.64134754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69676379
PAW double counting = 5726.56213547 -5665.12114667
entropy T*S EENTRO = 0.01307637
eigenvalues EBANDS = -563.27734456
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08460447 eV
energy without entropy = -90.09768083 energy(sigma->0) = -90.08896325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2630592E-02 (-0.1584271E-03)
number of electron 50.0000023 magnetization
augmentation part 2.0465159 magnetization
Broyden mixing:
rms(total) = 0.80015E-02 rms(broyden)= 0.80000E-02
rms(prec ) = 0.11800E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6718
4.2274 2.4461 2.4461 1.1628 1.1628 0.9879 0.8688 0.8720 0.8720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1042.04810748
-Hartree energ DENC = -3012.49616754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71614900
PAW double counting = 5731.69847137 -5670.25411881
entropy T*S EENTRO = 0.01296796
eigenvalues EBANDS = -562.44779572
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08723506 eV
energy without entropy = -90.10020301 energy(sigma->0) = -90.09155771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1960616E-02 (-0.7499628E-04)
number of electron 50.0000023 magnetization
augmentation part 2.0473350 magnetization
Broyden mixing:
rms(total) = 0.30779E-02 rms(broyden)= 0.30750E-02
rms(prec ) = 0.58404E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7687
5.0871 2.7617 2.2194 0.9211 1.1736 1.1736 1.1839 1.1839 0.9915 0.9915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1042.04810748
-Hartree energ DENC = -3012.69370332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71139645
PAW double counting = 5726.64497614 -5665.20044582
entropy T*S EENTRO = 0.01299941
eigenvalues EBANDS = -562.24767720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08919567 eV
energy without entropy = -90.10219508 energy(sigma->0) = -90.09352881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.2009290E-02 (-0.4077041E-04)
number of electron 50.0000023 magnetization
augmentation part 2.0484430 magnetization
Broyden mixing:
rms(total) = 0.30910E-02 rms(broyden)= 0.30889E-02
rms(prec ) = 0.46652E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8898
6.1658 3.0002 2.4390 1.9864 0.9712 0.9712 1.1563 1.1563 1.0894 0.9258
0.9258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1042.04810748
-Hartree energ DENC = -3012.57731337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69325738
PAW double counting = 5723.09479780 -5661.64768377
entropy T*S EENTRO = 0.01305407
eigenvalues EBANDS = -562.35057574
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09120496 eV
energy without entropy = -90.10425903 energy(sigma->0) = -90.09555632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1147183E-02 (-0.1080397E-04)
number of electron 50.0000023 magnetization
augmentation part 2.0482779 magnetization
Broyden mixing:
rms(total) = 0.25042E-02 rms(broyden)= 0.25041E-02
rms(prec ) = 0.33154E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9282
6.5345 3.1081 2.4194 2.4194 1.0059 1.0059 1.1511 1.1511 1.2281 1.2281
0.9431 0.9431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1042.04810748
-Hartree energ DENC = -3012.70066710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69596672
PAW double counting = 5725.12165752 -5663.67611003
entropy T*S EENTRO = 0.01304399
eigenvalues EBANDS = -562.22950191
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09235215 eV
energy without entropy = -90.10539613 energy(sigma->0) = -90.09670014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.5357025E-03 (-0.1766008E-04)
number of electron 50.0000023 magnetization
augmentation part 2.0477093 magnetization
Broyden mixing:
rms(total) = 0.98493E-03 rms(broyden)= 0.98258E-03
rms(prec ) = 0.13531E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8777
6.8184 3.4017 2.5267 2.2857 1.0057 1.0057 1.1409 1.1409 1.2872 1.0861
0.9399 0.8857 0.8857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1042.04810748
-Hartree energ DENC = -3012.70147335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69511503
PAW double counting = 5726.80088216 -5665.35589915
entropy T*S EENTRO = 0.01299349
eigenvalues EBANDS = -562.22776470
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09288785 eV
energy without entropy = -90.10588134 energy(sigma->0) = -90.09721901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.6697681E-04 (-0.1352773E-05)
number of electron 50.0000023 magnetization
augmentation part 2.0477107 magnetization
Broyden mixing:
rms(total) = 0.94510E-03 rms(broyden)= 0.94496E-03
rms(prec ) = 0.12380E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9565
7.4614 3.7655 2.6377 2.2097 1.6239 1.2091 1.2091 1.0238 1.0238 1.1477
1.1477 1.0837 0.9240 0.9240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1042.04810748
-Hartree energ DENC = -3012.70300921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69521886
PAW double counting = 5727.03168299 -5665.58667962
entropy T*S EENTRO = 0.01299990
eigenvalues EBANDS = -562.22642642
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09295482 eV
energy without entropy = -90.10595472 energy(sigma->0) = -90.09728812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1048850E-03 (-0.1882518E-05)
number of electron 50.0000023 magnetization
augmentation part 2.0476932 magnetization
Broyden mixing:
rms(total) = 0.71738E-03 rms(broyden)= 0.71713E-03
rms(prec ) = 0.93797E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9460
7.6570 4.3007 2.6456 2.3716 1.8554 1.1143 1.1143 0.9620 0.9620 1.1487
1.1487 1.1093 0.9475 0.9475 0.9051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1042.04810748
-Hartree energ DENC = -3012.70554874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69570420
PAW double counting = 5727.31273569 -5665.86782706
entropy T*S EENTRO = 0.01300947
eigenvalues EBANDS = -562.22439194
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09305971 eV
energy without entropy = -90.10606918 energy(sigma->0) = -90.09739620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.2965950E-04 (-0.5057193E-06)
number of electron 50.0000023 magnetization
augmentation part 2.0477462 magnetization
Broyden mixing:
rms(total) = 0.44986E-03 rms(broyden)= 0.44979E-03
rms(prec ) = 0.57617E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9471
7.7437 4.5920 2.6953 2.3505 2.0228 1.2176 1.2176 1.0029 1.0029 1.1510
1.1510 1.1236 1.1236 1.0277 0.9203 0.8110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1042.04810748
-Hartree energ DENC = -3012.68524664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69464070
PAW double counting = 5726.92067924 -5665.47554807
entropy T*S EENTRO = 0.01301109
eigenvalues EBANDS = -562.24388437
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09308937 eV
energy without entropy = -90.10610046 energy(sigma->0) = -90.09742640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.2099673E-04 (-0.6829783E-06)
number of electron 50.0000023 magnetization
augmentation part 2.0478107 magnetization
Broyden mixing:
rms(total) = 0.17606E-03 rms(broyden)= 0.17552E-03
rms(prec ) = 0.23552E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9252
7.7863 4.6263 2.6982 2.5713 2.1191 1.1528 1.1528 1.0072 1.0072 1.1585
1.1585 1.2476 1.2476 1.0432 0.9317 0.9103 0.9103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1042.04810748
-Hartree energ DENC = -3012.68015206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69448123
PAW double counting = 5726.70920386 -5665.26399177
entropy T*S EENTRO = 0.01301008
eigenvalues EBANDS = -562.24892037
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09311037 eV
energy without entropy = -90.10612044 energy(sigma->0) = -90.09744706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 447
total energy-change (2. order) :-0.1463518E-04 (-0.2363902E-06)
number of electron 50.0000023 magnetization
augmentation part 2.0478170 magnetization
Broyden mixing:
rms(total) = 0.15968E-03 rms(broyden)= 0.15963E-03
rms(prec ) = 0.20668E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9394
7.8713 4.9690 3.0304 2.5115 2.0393 1.8552 1.1170 1.1170 1.0084 1.0084
1.2040 1.2040 1.1337 1.1337 0.9780 0.9780 0.8755 0.8755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1042.04810748
-Hartree energ DENC = -3012.68034598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69457622
PAW double counting = 5726.43190380 -5664.98670948
entropy T*S EENTRO = 0.01301107
eigenvalues EBANDS = -562.24881930
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09312500 eV
energy without entropy = -90.10613607 energy(sigma->0) = -90.09746203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.3000634E-05 (-0.9318080E-07)
number of electron 50.0000023 magnetization
augmentation part 2.0478170 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1042.04810748
-Hartree energ DENC = -3012.67745970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69443846
PAW double counting = 5726.35775894 -5664.91254101
entropy T*S EENTRO = 0.01301301
eigenvalues EBANDS = -562.25159638
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09312800 eV
energy without entropy = -90.10614101 energy(sigma->0) = -90.09746567
--------------------------------------------------------------------------------------------------------
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 -79.6039 2 -79.4258 3 -79.7778 4 -79.8814 5 -93.1296
6 -93.0111 7 -93.1083 8 -92.5337 9 -39.7037 10 -39.6844
11 -39.4983 12 -39.5333 13 -39.7509 14 -39.6652 15 -39.4678
16 -39.2623 17 -39.5096 18 -44.2836
E-fermi : -5.6103 XC(G=0): -2.6177 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4962 2.00000
2 -24.0114 2.00000
3 -23.6355 2.00000
4 -23.2377 2.00000
5 -14.0890 2.00000
6 -13.3146 2.00000
7 -12.6947 2.00000
8 -11.5526 2.00000
9 -10.4647 2.00000
10 -10.0730 2.00000
11 -9.4161 2.00000
12 -9.2822 2.00000
13 -8.9387 2.00000
14 -8.8888 2.00000
15 -8.2974 2.00000
16 -8.1283 2.00000
17 -7.9419 2.00000
18 -7.3678 2.00000
19 -7.2693 2.00000
20 -6.9396 2.00000
21 -6.7677 2.00000
22 -6.2834 2.00002
23 -6.1494 2.00093
24 -6.0983 2.00302
25 -5.7768 1.99575
26 -0.0472 0.00000
27 0.2775 0.00000
28 0.4488 0.00000
29 0.6383 0.00000
30 0.8762 0.00000
31 1.2241 0.00000
32 1.3462 0.00000
33 1.5137 0.00000
34 1.6297 0.00000
35 1.7266 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.4967 2.00000
2 -24.0120 2.00000
3 -23.6359 2.00000
4 -23.2381 2.00000
5 -14.0893 2.00000
6 -13.3150 2.00000
7 -12.6950 2.00000
8 -11.5533 2.00000
9 -10.4634 2.00000
10 -10.0742 2.00000
11 -9.4179 2.00000
12 -9.2825 2.00000
13 -8.9387 2.00000
14 -8.8884 2.00000
15 -8.2979 2.00000
16 -8.1290 2.00000
17 -7.9427 2.00000
18 -7.3682 2.00000
19 -7.2699 2.00000
20 -6.9420 2.00000
21 -6.7686 2.00000
22 -6.2848 2.00002
23 -6.1512 2.00089
24 -6.0959 2.00318
25 -5.7797 2.00206
26 0.1213 0.00000
27 0.3007 0.00000
28 0.4561 0.00000
29 0.6442 0.00000
30 0.7544 0.00000
31 0.9932 0.00000
32 1.3070 0.00000
33 1.3993 0.00000
34 1.6248 0.00000
35 1.6800 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4966 2.00000
2 -24.0119 2.00000
3 -23.6359 2.00000
4 -23.2382 2.00000
5 -14.0885 2.00000
6 -13.3148 2.00000
7 -12.6971 2.00000
8 -11.5533 2.00000
9 -10.4593 2.00000
10 -10.0741 2.00000
11 -9.4165 2.00000
12 -9.2926 2.00000
13 -8.9353 2.00000
14 -8.8880 2.00000
15 -8.2977 2.00000
16 -8.1308 2.00000
17 -7.9441 2.00000
18 -7.3685 2.00000
19 -7.2666 2.00000
20 -6.9404 2.00000
21 -6.7651 2.00000
22 -6.2770 2.00003
23 -6.1541 2.00082
24 -6.1053 2.00259
25 -5.7741 1.98948
26 -0.0161 0.00000
27 0.3196 0.00000
28 0.4038 0.00000
29 0.7002 0.00000
30 0.9727 0.00000
31 1.0584 0.00000
32 1.1791 0.00000
33 1.5119 0.00000
34 1.5846 0.00000
35 1.7314 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4968 2.00000
2 -24.0118 2.00000
3 -23.6359 2.00000
4 -23.2382 2.00000
5 -14.0893 2.00000
6 -13.3148 2.00000
7 -12.6951 2.00000
8 -11.5534 2.00000
9 -10.4645 2.00000
10 -10.0736 2.00000
11 -9.4168 2.00000
12 -9.2824 2.00000
13 -8.9390 2.00000
14 -8.8900 2.00000
15 -8.2968 2.00000
16 -8.1297 2.00000
17 -7.9427 2.00000
18 -7.3682 2.00000
19 -7.2707 2.00000
20 -6.9404 2.00000
21 -6.7673 2.00000
22 -6.2845 2.00002
23 -6.1488 2.00094
24 -6.1002 2.00290
25 -5.7782 1.99894
26 0.0379 0.00000
27 0.2794 0.00000
28 0.4498 0.00000
29 0.6500 0.00000
30 0.7852 0.00000
31 1.2183 0.00000
32 1.2813 0.00000
33 1.4819 0.00000
34 1.5234 0.00000
35 1.7665 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.4966 2.00000
2 -24.0120 2.00000
3 -23.6359 2.00000
4 -23.2380 2.00000
5 -14.0885 2.00000
6 -13.3148 2.00000
7 -12.6971 2.00000
8 -11.5534 2.00000
9 -10.4577 2.00000
10 -10.0748 2.00000
11 -9.4178 2.00000
12 -9.2923 2.00000
13 -8.9346 2.00000
14 -8.8873 2.00000
15 -8.2974 2.00000
16 -8.1309 2.00000
17 -7.9446 2.00000
18 -7.3682 2.00000
19 -7.2662 2.00000
20 -6.9423 2.00000
21 -6.7651 2.00000
22 -6.2779 2.00002
23 -6.1557 2.00079
24 -6.1017 2.00281
25 -5.7764 1.99474
26 0.1275 0.00000
27 0.3212 0.00000
28 0.5093 0.00000
29 0.6113 0.00000
30 0.8080 0.00000
31 1.1194 0.00000
32 1.1803 0.00000
33 1.3770 0.00000
34 1.4878 0.00000
35 1.6165 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4967 2.00000
2 -24.0119 2.00000
3 -23.6360 2.00000
4 -23.2381 2.00000
5 -14.0885 2.00000
6 -13.3148 2.00000
7 -12.6972 2.00000
8 -11.5533 2.00000
9 -10.4589 2.00000
10 -10.0740 2.00000
11 -9.4166 2.00000
12 -9.2922 2.00000
13 -8.9351 2.00000
14 -8.8890 2.00000
15 -8.2965 2.00000
16 -8.1317 2.00000
17 -7.9443 2.00000
18 -7.3681 2.00000
19 -7.2669 2.00000
20 -6.9408 2.00000
21 -6.7639 2.00000
22 -6.2776 2.00003
23 -6.1528 2.00085
24 -6.1065 2.00252
25 -5.7748 1.99098
26 0.0195 0.00000
27 0.2901 0.00000
28 0.5038 0.00000
29 0.7129 0.00000
30 0.9160 0.00000
31 1.0710 0.00000
32 1.2702 0.00000
33 1.4640 0.00000
34 1.5077 0.00000
35 1.5450 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.4967 2.00000
2 -24.0117 2.00000
3 -23.6359 2.00000
4 -23.2382 2.00000
5 -14.0893 2.00000
6 -13.3149 2.00000
7 -12.6951 2.00000
8 -11.5535 2.00000
9 -10.4630 2.00000
10 -10.0743 2.00000
11 -9.4180 2.00000
12 -9.2821 2.00000
13 -8.9385 2.00000
14 -8.8893 2.00000
15 -8.2967 2.00000
16 -8.1302 2.00000
17 -7.9429 2.00000
18 -7.3680 2.00000
19 -7.2704 2.00000
20 -6.9419 2.00000
21 -6.7673 2.00000
22 -6.2851 2.00002
23 -6.1497 2.00092
24 -6.0970 2.00310
25 -5.7803 2.00337
26 0.1452 0.00000
27 0.3242 0.00000
28 0.5115 0.00000
29 0.6513 0.00000
30 0.8166 0.00000
31 1.0076 0.00000
32 1.2384 0.00000
33 1.4043 0.00000
34 1.5442 0.00000
35 1.6203 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.4962 2.00000
2 -24.0115 2.00000
3 -23.6355 2.00000
4 -23.2378 2.00000
5 -14.0884 2.00000
6 -13.3146 2.00000
7 -12.6969 2.00000
8 -11.5531 2.00000
9 -10.4571 2.00000
10 -10.0745 2.00000
11 -9.4177 2.00000
12 -9.2917 2.00000
13 -8.9342 2.00000
14 -8.8879 2.00000
15 -8.2959 2.00000
16 -8.1317 2.00000
17 -7.9442 2.00000
18 -7.3672 2.00000
19 -7.2660 2.00000
20 -6.9415 2.00000
21 -6.7635 2.00000
22 -6.2777 2.00003
23 -6.1537 2.00083
24 -6.1025 2.00275
25 -5.7763 1.99464
26 0.1429 0.00000
27 0.3065 0.00000
28 0.5509 0.00000
29 0.6336 0.00000
30 0.9137 0.00000
31 1.1623 0.00000
32 1.2505 0.00000
33 1.3613 0.00000
34 1.4145 0.00000
35 1.6606 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
13.665 -16.743 -0.045 -0.018 0.013 0.057 0.023 -0.016
-16.743 20.543 0.058 0.023 -0.016 -0.073 -0.030 0.020
-0.045 0.058 -10.243 0.019 -0.045 12.651 -0.026 0.060
-0.018 0.023 0.019 -10.235 0.061 -0.026 12.640 -0.081
0.013 -0.016 -0.045 0.061 -10.317 0.060 -0.081 12.750
0.057 -0.073 12.651 -0.026 0.060 -15.545 0.035 -0.081
0.023 -0.030 -0.026 12.640 -0.081 0.035 -15.530 0.110
-0.016 0.020 0.060 -0.081 12.750 -0.081 0.110 -15.678
total augmentation occupancy for first ion, spin component: 1
3.009 0.572 0.156 0.065 -0.044 0.063 0.026 -0.017
0.572 0.140 0.147 0.060 -0.040 0.029 0.012 -0.008
0.156 0.147 2.286 -0.040 0.087 0.295 -0.027 0.062
0.065 0.060 -0.040 2.293 -0.120 -0.027 0.288 -0.083
-0.044 -0.040 0.087 -0.120 2.439 0.062 -0.083 0.397
0.063 0.029 0.295 -0.027 0.062 0.043 -0.008 0.018
0.026 0.012 -0.027 0.288 -0.083 -0.008 0.042 -0.023
-0.017 -0.008 0.062 -0.083 0.397 0.018 -0.023 0.073
------------------------ 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 -38.65758 1209.82638 -129.12286 -36.29124 -133.51942 -677.02217
Hartree 727.14740 1596.37331 689.16491 -18.01661 -70.55783 -492.20380
E(xc) -204.47418 -203.63963 -204.64640 -0.08091 -0.24530 -0.44627
Local -1273.63390 -3351.37221 -1155.07158 46.21296 193.24331 1159.67349
n-local 14.82039 16.97954 16.47135 -0.96624 -0.17013 1.38188
augment 7.76406 6.00743 8.08972 0.66741 0.62202 0.11635
Kinetic 757.89967 714.63038 766.68266 9.07264 10.19605 6.81866
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.6010704 -3.6617434 -0.8991360 0.5979964 -0.4312924 -1.6818419
in kB -2.5651987 -5.8667623 -1.4405753 0.9580963 -0.6910070 -2.6946089
external PRESSURE = -3.2908454 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
-----------------------------------------------------------------------------------------------
-.539E+02 0.191E+03 0.640E+02 0.591E+02 -.210E+03 -.716E+02 -.514E+01 0.186E+02 0.746E+01 -.551E-04 -.526E-03 -.215E-04
-.477E+02 -.351E+02 0.136E+03 0.337E+02 0.319E+02 -.143E+03 0.141E+02 0.299E+01 0.684E+01 0.471E-03 0.183E-03 0.831E-05
0.591E+02 0.761E+02 -.178E+03 -.522E+02 -.830E+02 0.194E+03 -.691E+01 0.682E+01 -.164E+02 -.352E-03 -.320E-05 0.145E-03
0.314E+02 -.138E+03 -.703E+01 0.994E+00 0.125E+03 -.205E+01 -.322E+02 0.125E+02 0.923E+01 -.620E-03 0.644E-03 0.327E-03
0.113E+03 0.147E+03 -.582E+01 -.115E+03 -.149E+03 0.507E+01 0.221E+01 0.241E+01 0.789E+00 0.104E-03 -.126E-03 -.627E-04
-.168E+03 0.591E+02 0.432E+02 0.172E+03 -.600E+02 -.437E+02 -.402E+01 0.100E+01 0.448E+00 0.226E-03 -.917E-03 0.233E-03
0.105E+03 -.660E+02 -.146E+03 -.107E+03 0.686E+02 0.147E+03 0.160E+01 -.255E+01 -.123E+01 -.233E-03 0.382E-04 0.272E-03
-.563E+02 -.147E+03 0.586E+02 0.589E+02 0.151E+03 -.602E+02 -.275E+01 -.482E+01 0.153E+01 0.536E-04 0.101E-02 -.688E-04
0.865E+01 0.436E+02 -.251E+02 -.858E+01 -.463E+02 0.269E+02 -.797E-01 0.273E+01 -.168E+01 -.197E-04 -.439E-04 -.175E-04
0.453E+02 0.160E+02 0.272E+02 -.479E+02 -.159E+02 -.293E+02 0.250E+01 -.639E-01 0.195E+01 0.639E-05 -.175E-04 0.133E-04
-.312E+02 0.224E+02 0.403E+02 0.325E+02 -.237E+02 -.429E+02 -.127E+01 0.126E+01 0.264E+01 0.121E-04 -.367E-04 0.225E-04
-.466E+02 0.434E+01 -.270E+02 0.486E+02 -.404E+01 0.292E+02 -.210E+01 -.224E+00 -.229E+01 0.414E-04 -.256E-04 0.761E-05
0.512E+02 -.110E+02 -.125E+02 -.543E+02 0.113E+02 0.125E+02 0.310E+01 -.381E+00 0.155E+00 -.112E-04 0.267E-04 0.369E-04
-.811E+01 -.196E+02 -.488E+02 0.939E+01 0.205E+02 0.517E+02 -.140E+01 -.103E+01 -.269E+01 -.491E-04 0.401E-04 0.272E-04
0.202E+02 -.376E+02 0.213E+02 -.226E+02 0.391E+02 -.217E+02 0.239E+01 -.173E+01 0.143E+00 -.419E-05 0.772E-04 -.591E-05
-.214E+02 -.210E+02 0.391E+02 0.230E+02 0.218E+02 -.420E+02 -.125E+01 -.635E+00 0.280E+01 -.158E-04 0.569E-04 -.845E-05
-.333E+02 -.287E+02 -.226E+02 0.351E+02 0.298E+02 0.251E+02 -.158E+01 -.106E+01 -.251E+01 -.216E-04 0.585E-04 -.677E-05
0.618E+02 -.853E+02 0.319E+02 -.665E+02 0.921E+02 -.353E+02 0.441E+01 -.656E+01 0.325E+01 -.106E-03 0.160E-03 -.113E-04
-----------------------------------------------------------------------------------------------
0.285E+02 -.293E+02 -.104E+02 -.568E-13 -.284E-13 0.213E-13 -.285E+02 0.293E+02 0.104E+02 -.573E-03 0.596E-03 0.889E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66730 2.36145 4.90675 0.039379 0.114357 -0.102685
5.20784 4.88079 4.04317 0.063164 -0.231700 -0.010069
3.19288 3.55408 6.81141 -0.022606 -0.091458 0.018437
3.40533 6.02565 5.77486 0.163518 -0.078792 0.141449
3.27706 2.28101 5.76854 0.060511 0.040562 0.041298
5.84071 3.41045 4.41606 -0.087087 0.154914 -0.113191
2.78496 5.12472 7.00547 -0.201766 0.020993 0.295538
5.31968 6.52940 4.00672 -0.147356 0.040389 -0.092861
3.30622 1.01878 6.54889 -0.010030 0.013116 0.069426
2.10417 2.31494 4.85680 -0.039491 0.017372 -0.074485
6.43852 2.82178 3.19067 0.031800 -0.013109 -0.014766
6.84894 3.52962 5.51349 -0.054295 0.079980 -0.046793
1.30570 5.30777 6.94450 -0.051324 -0.074133 0.192954
3.41726 5.59147 8.26601 -0.121199 -0.110486 0.114298
4.06965 7.35751 3.95911 -0.006266 -0.222584 -0.197716
5.94043 6.83304 2.69699 0.370661 0.095741 -0.114857
6.08794 7.02370 5.17373 0.226529 0.039028 0.019786
2.88627 6.75900 5.42738 -0.214143 0.205810 -0.125765
-----------------------------------------------------------------------------------
total drift: -0.007098 -0.001785 0.005398
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.0931280013 eV
energy without entropy= -90.1061410086 energy(sigma->0) = -90.09746567
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.972 0.005 4.214
2 1.232 2.975 0.005 4.211
3 1.236 2.976 0.005 4.217
4 1.245 2.965 0.010 4.221
5 0.672 0.959 0.307 1.938
6 0.669 0.951 0.304 1.924
7 0.676 0.970 0.307 1.954
8 0.683 0.968 0.208 1.859
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.153 0.001 0.000 0.153
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.152
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.18 15.75 1.15 26.08
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.987
User time (sec): 160.751
System time (sec): 1.236
Elapsed time (sec): 162.298
Maximum memory used (kb): 892196.
Average memory used (kb): N/A
Minor page faults: 128801
Major page faults: 0
Voluntary context switches: 4301