./iterations/neb0_image04_iter239_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 07:39:27
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 0.465 0.262 0.491- 5 1.64 6 1.64
2 0.554 0.506 0.427- 6 1.64 8 1.65
3 0.285 0.347 0.677- 7 1.64 5 1.65
4 0.243 0.579 0.554- 18 0.97 7 1.66
5 0.324 0.229 0.569- 9 1.48 10 1.48 1 1.64 3 1.65
6 0.596 0.349 0.447- 11 1.50 12 1.51 1 1.64 2 1.64
7 0.243 0.503 0.701- 14 1.49 13 1.50 3 1.64 4 1.66
8 0.580 0.667 0.400- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.344 0.104 0.646- 5 1.48
10 0.218 0.214 0.467- 5 1.48
11 0.648 0.292 0.318- 6 1.50
12 0.701 0.341 0.555- 6 1.51
13 0.105 0.511 0.760- 7 1.50
14 0.344 0.560 0.795- 7 1.49
15 0.453 0.738 0.435- 8 1.49
16 0.616 0.690 0.257- 8 1.49
17 0.694 0.717 0.484- 8 1.50
18 0.195 0.664 0.547- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.464718580 0.261710110 0.491186320
0.554496200 0.506333930 0.426575520
0.285070110 0.346544670 0.676848530
0.243402380 0.579332140 0.554441440
0.324489390 0.228757300 0.568895380
0.596172000 0.349004630 0.447346210
0.242992080 0.503173540 0.701392770
0.580042700 0.666912860 0.399853890
0.343635630 0.104194240 0.645919600
0.218321900 0.214052920 0.466576250
0.647945820 0.291642610 0.318371240
0.701215010 0.341429530 0.555376910
0.104800620 0.511241230 0.759617540
0.344329250 0.559964750 0.795212630
0.453421040 0.737521250 0.434899430
0.616322270 0.690322820 0.257281420
0.693608080 0.716865550 0.483977700
0.195102880 0.663513770 0.547285470
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)
0.46471858 0.26171011 0.49118632
0.55449620 0.50633393 0.42657552
0.28507011 0.34654467 0.67684853
0.24340238 0.57933214 0.55444144
0.32448939 0.22875730 0.56889538
0.59617200 0.34900463 0.44734621
0.24299208 0.50317354 0.70139277
0.58004270 0.66691286 0.39985389
0.34363563 0.10419424 0.64591960
0.21832190 0.21405292 0.46657625
0.64794582 0.29164261 0.31837124
0.70121501 0.34142953 0.55537691
0.10480062 0.51124123 0.75961754
0.34432925 0.55996475 0.79521263
0.45342104 0.73752125 0.43489943
0.61632227 0.69032282 0.25728142
0.69360808 0.71686555 0.48397770
0.19510288 0.66351377 0.54728547
position of ions in cartesian coordinates (Angst):
4.64718580 2.61710110 4.91186320
5.54496200 5.06333930 4.26575520
2.85070110 3.46544670 6.76848530
2.43402380 5.79332140 5.54441440
3.24489390 2.28757300 5.68895380
5.96172000 3.49004630 4.47346210
2.42992080 5.03173540 7.01392770
5.80042700 6.66912860 3.99853890
3.43635630 1.04194240 6.45919600
2.18321900 2.14052920 4.66576250
6.47945820 2.91642610 3.18371240
7.01215010 3.41429530 5.55376910
1.04800620 5.11241230 7.59617540
3.44329250 5.59964750 7.95212630
4.53421040 7.37521250 4.34899430
6.16322270 6.90322820 2.57281420
6.93608080 7.16865550 4.83977700
1.95102880 6.63513770 5.47285470
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1337
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3662007E+03 (-0.1429023E+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 = 877.45723881
-Hartree energ DENC = -2672.72628182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.73653158
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00843158
eigenvalues EBANDS = -271.00000916
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.20072900 eV
energy without entropy = 366.19229741 energy(sigma->0) = 366.19791847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 855
total energy-change (2. order) :-0.3651573E+03 (-0.3540446E+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 = 877.45723881
-Hartree energ DENC = -2672.72628182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.73653158
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00405279
eigenvalues EBANDS = -636.15292821
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.04343116 eV
energy without entropy = 1.03937836 energy(sigma->0) = 1.04208022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9710162E+02 (-0.9681266E+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 = 877.45723881
-Hartree energ DENC = -2672.72628182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.73653158
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02505116
eigenvalues EBANDS = -733.27555109
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.05819336 eV
energy without entropy = -96.08324452 energy(sigma->0) = -96.06654374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4187851E+01 (-0.4178066E+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 = 877.45723881
-Hartree energ DENC = -2672.72628182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.73653158
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02669134
eigenvalues EBANDS = -737.46504219
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24604428 eV
energy without entropy = -100.27273562 energy(sigma->0) = -100.25494139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8242993E-01 (-0.8240079E-01)
number of electron 49.9999840 magnetization
augmentation part 2.6816118 magnetization
Broyden mixing:
rms(total) = 0.22230E+01 rms(broyden)= 0.22219E+01
rms(prec ) = 0.27373E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.45723881
-Hartree energ DENC = -2672.72628182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.73653158
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02665785
eigenvalues EBANDS = -737.54743863
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32847421 eV
energy without entropy = -100.35513206 energy(sigma->0) = -100.33736016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8670490E+01 (-0.3126383E+01)
number of electron 49.9999862 magnetization
augmentation part 2.1156163 magnetization
Broyden mixing:
rms(total) = 0.11636E+01 rms(broyden)= 0.11632E+01
rms(prec ) = 0.13015E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1637
1.1637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.45723881
-Hartree energ DENC = -2776.73622010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.49174356
PAW double counting = 3100.92628378 -3039.34798785
entropy T*S EENTRO = 0.02606816
eigenvalues EBANDS = -630.11026175
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.65798419 eV
energy without entropy = -91.68405235 energy(sigma->0) = -91.66667358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8423299E+00 (-0.1812465E+00)
number of electron 49.9999864 magnetization
augmentation part 2.0322049 magnetization
Broyden mixing:
rms(total) = 0.48493E+00 rms(broyden)= 0.48483E+00
rms(prec ) = 0.59682E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2582
1.1223 1.3942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.45723881
-Hartree energ DENC = -2802.99666991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.56769408
PAW double counting = 4699.99762387 -4638.53049792
entropy T*S EENTRO = 0.02640633
eigenvalues EBANDS = -604.97260075
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.81565429 eV
energy without entropy = -90.84206062 energy(sigma->0) = -90.82445640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4062739E+00 (-0.5498911E-01)
number of electron 49.9999864 magnetization
augmentation part 2.0511063 magnetization
Broyden mixing:
rms(total) = 0.18037E+00 rms(broyden)= 0.18031E+00
rms(prec ) = 0.25115E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3964
2.0723 1.0584 1.0584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.45723881
-Hartree energ DENC = -2818.73986371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.83311377
PAW double counting = 5408.76083579 -5347.30285537
entropy T*S EENTRO = 0.02567139
eigenvalues EBANDS = -590.07867225
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40938037 eV
energy without entropy = -90.43505176 energy(sigma->0) = -90.41793750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9047746E-01 (-0.1448340E-01)
number of electron 49.9999863 magnetization
augmentation part 2.0608623 magnetization
Broyden mixing:
rms(total) = 0.63161E-01 rms(broyden)= 0.63035E-01
rms(prec ) = 0.11766E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3117
2.2642 1.1138 1.1138 0.7551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.45723881
-Hartree energ DENC = -2832.42486019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.71229527
PAW double counting = 5702.70319333 -5641.28931173
entropy T*S EENTRO = 0.02629845
eigenvalues EBANDS = -577.13890804
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31890291 eV
energy without entropy = -90.34520136 energy(sigma->0) = -90.32766906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1884466E-01 (-0.4422390E-02)
number of electron 49.9999864 magnetization
augmentation part 2.0531342 magnetization
Broyden mixing:
rms(total) = 0.37139E-01 rms(broyden)= 0.37128E-01
rms(prec ) = 0.74327E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3207
2.2128 1.5790 1.0239 1.0239 0.7641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.45723881
-Hartree energ DENC = -2839.48441158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.06670839
PAW double counting = 5767.66386442 -5706.27493086
entropy T*S EENTRO = 0.02438154
eigenvalues EBANDS = -570.38806015
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30005825 eV
energy without entropy = -90.32443979 energy(sigma->0) = -90.30818543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.2007922E-02 (-0.1669777E-02)
number of electron 49.9999864 magnetization
augmentation part 2.0466594 magnetization
Broyden mixing:
rms(total) = 0.30663E-01 rms(broyden)= 0.30600E-01
rms(prec ) = 0.58756E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3705
2.3120 2.3120 1.0389 1.0389 0.7606 0.7606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.45723881
-Hartree energ DENC = -2844.13295877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19751935
PAW double counting = 5738.88764372 -5677.48362374
entropy T*S EENTRO = 0.02394762
eigenvalues EBANDS = -565.88698436
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30206617 eV
energy without entropy = -90.32601379 energy(sigma->0) = -90.31004871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1934692E-02 (-0.4202837E-03)
number of electron 49.9999864 magnetization
augmentation part 2.0486231 magnetization
Broyden mixing:
rms(total) = 0.15597E-01 rms(broyden)= 0.15511E-01
rms(prec ) = 0.34154E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3992
2.5449 2.5449 1.1680 1.1680 0.9632 0.7028 0.7028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.45723881
-Hartree energ DENC = -2846.94859405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25898066
PAW double counting = 5710.39109306 -5648.96591688
entropy T*S EENTRO = 0.02457155
eigenvalues EBANDS = -563.15652521
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30400086 eV
energy without entropy = -90.32857241 energy(sigma->0) = -90.31219138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.3368180E-02 (-0.3517141E-03)
number of electron 49.9999864 magnetization
augmentation part 2.0510260 magnetization
Broyden mixing:
rms(total) = 0.10969E-01 rms(broyden)= 0.10954E-01
rms(prec ) = 0.21510E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4134
2.7643 2.5143 1.5010 1.1200 1.1200 0.8965 0.6954 0.6954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.45723881
-Hartree energ DENC = -2848.55495106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27493689
PAW double counting = 5693.60397869 -5632.16094347
entropy T*S EENTRO = 0.02394064
eigenvalues EBANDS = -561.58672073
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30736904 eV
energy without entropy = -90.33130968 energy(sigma->0) = -90.31534925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3432794E-02 (-0.1486798E-03)
number of electron 49.9999864 magnetization
augmentation part 2.0501542 magnetization
Broyden mixing:
rms(total) = 0.54904E-02 rms(broyden)= 0.54844E-02
rms(prec ) = 0.12048E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6255
4.3750 2.5327 2.1211 1.1385 1.1385 1.0479 0.9108 0.6824 0.6824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.45723881
-Hartree energ DENC = -2850.18739877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31194166
PAW double counting = 5693.28678263 -5631.84539193
entropy T*S EENTRO = 0.02409572
eigenvalues EBANDS = -559.99322116
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31080184 eV
energy without entropy = -90.33489756 energy(sigma->0) = -90.31883374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.3068859E-02 (-0.9322851E-04)
number of electron 49.9999864 magnetization
augmentation part 2.0487508 magnetization
Broyden mixing:
rms(total) = 0.56758E-02 rms(broyden)= 0.56687E-02
rms(prec ) = 0.93538E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6166
4.5072 2.5837 2.2827 1.1070 1.1070 1.1431 1.1431 0.9147 0.6884 0.6884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.45723881
-Hartree energ DENC = -2851.17176417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31954047
PAW double counting = 5691.31994374 -5629.87869881
entropy T*S EENTRO = 0.02393135
eigenvalues EBANDS = -559.01921327
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31387070 eV
energy without entropy = -90.33780204 energy(sigma->0) = -90.32184781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.2098702E-02 (-0.4980967E-04)
number of electron 49.9999864 magnetization
augmentation part 2.0498892 magnetization
Broyden mixing:
rms(total) = 0.46389E-02 rms(broyden)= 0.46196E-02
rms(prec ) = 0.78648E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7571
5.8483 2.7991 2.3472 1.8149 1.1304 1.1304 0.6914 0.6914 0.9761 0.9761
0.9227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.45723881
-Hartree energ DENC = -2851.24788785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31176282
PAW double counting = 5691.24320539 -5629.80036703
entropy T*S EENTRO = 0.02421420
eigenvalues EBANDS = -558.93928694
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31596940 eV
energy without entropy = -90.34018359 energy(sigma->0) = -90.32404080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.1307862E-02 (-0.3293755E-04)
number of electron 49.9999864 magnetization
augmentation part 2.0501525 magnetization
Broyden mixing:
rms(total) = 0.38613E-02 rms(broyden)= 0.38596E-02
rms(prec ) = 0.53290E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7052
5.9860 2.8768 2.3287 2.0425 1.1097 1.1097 0.9251 0.9251 0.6866 0.6866
0.9177 0.8686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.45723881
-Hartree energ DENC = -2851.22385955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30304430
PAW double counting = 5690.32599248 -5628.88311023
entropy T*S EENTRO = 0.02408394
eigenvalues EBANDS = -558.95581820
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31727726 eV
energy without entropy = -90.34136120 energy(sigma->0) = -90.32530524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.3878873E-03 (-0.1024477E-04)
number of electron 49.9999864 magnetization
augmentation part 2.0498466 magnetization
Broyden mixing:
rms(total) = 0.17196E-02 rms(broyden)= 0.17187E-02
rms(prec ) = 0.26369E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7677
6.5305 3.2767 2.4142 2.0920 1.1429 1.1429 1.1883 1.1883 1.0147 0.6895
0.6895 0.8677 0.7433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.45723881
-Hartree energ DENC = -2851.27289429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30477251
PAW double counting = 5692.25020764 -5630.80780929
entropy T*S EENTRO = 0.02406800
eigenvalues EBANDS = -558.90839973
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31766515 eV
energy without entropy = -90.34173314 energy(sigma->0) = -90.32568781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.3141550E-03 (-0.1234731E-04)
number of electron 49.9999864 magnetization
augmentation part 2.0494712 magnetization
Broyden mixing:
rms(total) = 0.17051E-02 rms(broyden)= 0.17013E-02
rms(prec ) = 0.21922E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7294
6.6423 3.4104 2.4517 2.1181 1.4436 0.9274 0.9274 1.0704 1.0704 0.6895
0.6895 0.9523 0.9523 0.8659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.45723881
-Hartree energ DENC = -2851.28713596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30533498
PAW double counting = 5693.71806579 -5632.27574148
entropy T*S EENTRO = 0.02402238
eigenvalues EBANDS = -558.89491502
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31797930 eV
energy without entropy = -90.34200169 energy(sigma->0) = -90.32598676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1024745E-03 (-0.1440303E-05)
number of electron 49.9999864 magnetization
augmentation part 2.0494626 magnetization
Broyden mixing:
rms(total) = 0.12581E-02 rms(broyden)= 0.12577E-02
rms(prec ) = 0.16040E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7998
7.1113 3.6892 2.4440 2.4440 1.6433 1.1200 1.1200 1.1651 1.1651 1.1729
0.6906 0.6906 0.9087 0.8160 0.8160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.45723881
-Hartree energ DENC = -2851.29073309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30558373
PAW double counting = 5692.97966825 -5631.53729602
entropy T*S EENTRO = 0.02401745
eigenvalues EBANDS = -558.89171211
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31808178 eV
energy without entropy = -90.34209923 energy(sigma->0) = -90.32608759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 604
total energy-change (2. order) :-0.9716734E-04 (-0.5370348E-05)
number of electron 49.9999864 magnetization
augmentation part 2.0495014 magnetization
Broyden mixing:
rms(total) = 0.10288E-02 rms(broyden)= 0.10275E-02
rms(prec ) = 0.14129E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7961
7.3971 4.1699 2.5042 2.5042 1.6536 1.0381 1.0381 1.3297 1.1168 1.1168
0.9576 0.9576 0.6888 0.6888 0.8388 0.7368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.45723881
-Hartree energ DENC = -2851.27308479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30471763
PAW double counting = 5691.62619896 -5630.18369534
entropy T*S EENTRO = 0.02400882
eigenvalues EBANDS = -558.90871423
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31817894 eV
energy without entropy = -90.34218777 energy(sigma->0) = -90.32618189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1636672E-04 (-0.4973431E-06)
number of electron 49.9999864 magnetization
augmentation part 2.0495247 magnetization
Broyden mixing:
rms(total) = 0.48828E-03 rms(broyden)= 0.48798E-03
rms(prec ) = 0.65787E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7902
7.5518 4.4410 2.5339 2.5339 1.8190 1.0629 1.0629 1.1295 1.1295 1.1622
1.1622 0.6897 0.6897 0.9771 0.8938 0.8938 0.6997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.45723881
-Hartree energ DENC = -2851.27403737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30486757
PAW double counting = 5691.92244924 -5630.47998584
entropy T*S EENTRO = 0.02401943
eigenvalues EBANDS = -558.90789835
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31819531 eV
energy without entropy = -90.34221474 energy(sigma->0) = -90.32620179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1425403E-04 (-0.8968174E-06)
number of electron 49.9999864 magnetization
augmentation part 2.0495439 magnetization
Broyden mixing:
rms(total) = 0.21794E-03 rms(broyden)= 0.21655E-03
rms(prec ) = 0.28723E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7749
7.6682 4.6719 2.6958 2.5878 2.0641 1.0038 1.0038 1.3241 1.1078 1.1078
0.8948 0.8948 0.6897 0.6897 0.9600 0.9600 0.8313 0.7936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.45723881
-Hartree energ DENC = -2851.27036951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30471431
PAW double counting = 5691.82647284 -5630.38398434
entropy T*S EENTRO = 0.02402702
eigenvalues EBANDS = -558.91145989
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31820957 eV
energy without entropy = -90.34223658 energy(sigma->0) = -90.32621857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.8609840E-05 (-0.1541916E-06)
number of electron 49.9999864 magnetization
augmentation part 2.0495439 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.45723881
-Hartree energ DENC = -2851.26699594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30461403
PAW double counting = 5691.65485023 -5630.21234659
entropy T*S EENTRO = 0.02402865
eigenvalues EBANDS = -558.91475856
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31821818 eV
energy without entropy = -90.34224682 energy(sigma->0) = -90.32622772
--------------------------------------------------------------------------------------------------------
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 -79.6495 2 -79.5612 3 -79.5996 4 -79.5747 5 -93.0579
6 -93.1119 7 -92.9530 8 -92.6685 9 -39.6372 10 -39.6164
11 -39.5391 12 -39.5061 13 -39.4532 14 -39.4528 15 -39.5912
16 -39.6239 17 -39.5925 18 -43.9430
E-fermi : -5.6775 XC(G=0): -2.6756 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1688 2.00000
2 -23.9178 2.00000
3 -23.5536 2.00000
4 -23.2637 2.00000
5 -14.0959 2.00000
6 -13.3559 2.00000
7 -12.4820 2.00000
8 -11.4766 2.00000
9 -10.4118 2.00000
10 -9.8323 2.00000
11 -9.3653 2.00000
12 -9.2654 2.00000
13 -8.7401 2.00000
14 -8.6280 2.00000
15 -8.4463 2.00000
16 -8.0132 2.00000
17 -7.8494 2.00000
18 -7.3324 2.00000
19 -7.1779 2.00000
20 -7.1112 2.00000
21 -6.6913 2.00000
22 -6.3724 2.00001
23 -6.2009 2.00135
24 -5.8605 2.02783
25 -5.8331 1.96820
26 -0.1036 0.00000
27 0.1468 0.00000
28 0.4926 0.00000
29 0.6300 0.00000
30 0.9592 0.00000
31 1.1730 0.00000
32 1.3954 0.00000
33 1.4887 0.00000
34 1.6003 0.00000
35 1.7343 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1693 2.00000
2 -23.9183 2.00000
3 -23.5541 2.00000
4 -23.2643 2.00000
5 -14.0961 2.00000
6 -13.3563 2.00000
7 -12.4822 2.00000
8 -11.4775 2.00000
9 -10.4102 2.00000
10 -9.8336 2.00000
11 -9.3649 2.00000
12 -9.2693 2.00000
13 -8.7404 2.00000
14 -8.6252 2.00000
15 -8.4472 2.00000
16 -8.0147 2.00000
17 -7.8502 2.00000
18 -7.3319 2.00000
19 -7.1776 2.00000
20 -7.1130 2.00000
21 -6.6931 2.00000
22 -6.3744 2.00001
23 -6.2015 2.00133
24 -5.8574 2.02263
25 -5.8392 1.98423
26 0.0951 0.00000
27 0.2036 0.00000
28 0.4592 0.00000
29 0.5619 0.00000
30 0.8958 0.00000
31 1.0210 0.00000
32 1.3693 0.00000
33 1.4524 0.00000
34 1.5824 0.00000
35 1.6451 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1694 2.00000
2 -23.9181 2.00000
3 -23.5541 2.00000
4 -23.2644 2.00000
5 -14.0956 2.00000
6 -13.3563 2.00000
7 -12.4837 2.00000
8 -11.4771 2.00000
9 -10.4070 2.00000
10 -9.8350 2.00000
11 -9.3713 2.00000
12 -9.2662 2.00000
13 -8.7384 2.00000
14 -8.6228 2.00000
15 -8.4483 2.00000
16 -8.0149 2.00000
17 -7.8546 2.00000
18 -7.3291 2.00000
19 -7.1820 2.00000
20 -7.1107 2.00000
21 -6.6915 2.00000
22 -6.3720 2.00001
23 -6.2035 2.00127
24 -5.8613 2.02908
25 -5.8308 1.96191
26 -0.0308 0.00000
27 0.2413 0.00000
28 0.4819 0.00000
29 0.6813 0.00000
30 0.8455 0.00000
31 1.0079 0.00000
32 1.1530 0.00000
33 1.5365 0.00000
34 1.6792 0.00000
35 1.7561 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1694 2.00000
2 -23.9182 2.00000
3 -23.5540 2.00000
4 -23.2643 2.00000
5 -14.0961 2.00000
6 -13.3562 2.00000
7 -12.4824 2.00000
8 -11.4772 2.00000
9 -10.4118 2.00000
10 -9.8329 2.00000
11 -9.3658 2.00000
12 -9.2660 2.00000
13 -8.7404 2.00000
14 -8.6281 2.00000
15 -8.4469 2.00000
16 -8.0144 2.00000
17 -7.8499 2.00000
18 -7.3330 2.00000
19 -7.1779 2.00000
20 -7.1125 2.00000
21 -6.6919 2.00000
22 -6.3729 2.00001
23 -6.2019 2.00132
24 -5.8605 2.02783
25 -5.8347 1.97270
26 -0.0552 0.00000
27 0.1759 0.00000
28 0.5584 0.00000
29 0.6739 0.00000
30 0.7272 0.00000
31 1.1944 0.00000
32 1.3453 0.00000
33 1.4537 0.00000
34 1.6127 0.00000
35 1.6640 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1692 2.00000
2 -23.9182 2.00000
3 -23.5540 2.00000
4 -23.2644 2.00000
5 -14.0956 2.00000
6 -13.3564 2.00000
7 -12.4834 2.00000
8 -11.4775 2.00000
9 -10.4050 2.00000
10 -9.8357 2.00000
11 -9.3704 2.00000
12 -9.2696 2.00000
13 -8.7382 2.00000
14 -8.6195 2.00000
15 -8.4487 2.00000
16 -8.0159 2.00000
17 -7.8549 2.00000
18 -7.3279 2.00000
19 -7.1811 2.00000
20 -7.1119 2.00000
21 -6.6923 2.00000
22 -6.3735 2.00001
23 -6.2034 2.00127
24 -5.8576 2.02294
25 -5.8358 1.97557
26 0.1614 0.00000
27 0.2890 0.00000
28 0.4986 0.00000
29 0.5852 0.00000
30 0.8336 0.00000
31 0.9816 0.00000
32 1.2164 0.00000
33 1.3855 0.00000
34 1.4183 0.00000
35 1.6772 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1692 2.00000
2 -23.9181 2.00000
3 -23.5541 2.00000
4 -23.2643 2.00000
5 -14.0956 2.00000
6 -13.3562 2.00000
7 -12.4837 2.00000
8 -11.4771 2.00000
9 -10.4067 2.00000
10 -9.8353 2.00000
11 -9.3712 2.00000
12 -9.2663 2.00000
13 -8.7382 2.00000
14 -8.6224 2.00000
15 -8.4484 2.00000
16 -8.0155 2.00000
17 -7.8545 2.00000
18 -7.3290 2.00000
19 -7.1814 2.00000
20 -7.1112 2.00000
21 -6.6912 2.00000
22 -6.3718 2.00001
23 -6.2039 2.00126
24 -5.8605 2.02777
25 -5.8316 1.96426
26 -0.0127 0.00000
27 0.2955 0.00000
28 0.5056 0.00000
29 0.6836 0.00000
30 0.8572 0.00000
31 0.9470 0.00000
32 1.2798 0.00000
33 1.4085 0.00000
34 1.5462 0.00000
35 1.6154 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1693 2.00000
2 -23.9183 2.00000
3 -23.5540 2.00000
4 -23.2643 2.00000
5 -14.0961 2.00000
6 -13.3562 2.00000
7 -12.4823 2.00000
8 -11.4775 2.00000
9 -10.4098 2.00000
10 -9.8337 2.00000
11 -9.3650 2.00000
12 -9.2694 2.00000
13 -8.7403 2.00000
14 -8.6249 2.00000
15 -8.4472 2.00000
16 -8.0154 2.00000
17 -7.8501 2.00000
18 -7.3316 2.00000
19 -7.1771 2.00000
20 -7.1135 2.00000
21 -6.6929 2.00000
22 -6.3743 2.00001
23 -6.2018 2.00132
24 -5.8566 2.02123
25 -5.8400 1.98625
26 0.0883 0.00000
27 0.2354 0.00000
28 0.5554 0.00000
29 0.6561 0.00000
30 0.9166 0.00000
31 0.9562 0.00000
32 1.2349 0.00000
33 1.3422 0.00000
34 1.5363 0.00000
35 1.6503 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1688 2.00000
2 -23.9179 2.00000
3 -23.5537 2.00000
4 -23.2640 2.00000
5 -14.0955 2.00000
6 -13.3562 2.00000
7 -12.4833 2.00000
8 -11.4771 2.00000
9 -10.4045 2.00000
10 -9.8357 2.00000
11 -9.3701 2.00000
12 -9.2694 2.00000
13 -8.7376 2.00000
14 -8.6189 2.00000
15 -8.4484 2.00000
16 -8.0162 2.00000
17 -7.8545 2.00000
18 -7.3271 2.00000
19 -7.1800 2.00000
20 -7.1116 2.00000
21 -6.6915 2.00000
22 -6.3727 2.00001
23 -6.2035 2.00127
24 -5.8563 2.02063
25 -5.8361 1.97646
26 0.1457 0.00000
27 0.3306 0.00000
28 0.5579 0.00000
29 0.6032 0.00000
30 0.8916 0.00000
31 1.0488 0.00000
32 1.1332 0.00000
33 1.3251 0.00000
34 1.5305 0.00000
35 1.5661 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 -0.027 -0.017 0.004 0.033 0.021 -0.005
-16.758 20.562 0.034 0.021 -0.005 -0.043 -0.027 0.006
-0.027 0.034 -10.242 0.021 -0.055 12.650 -0.028 0.073
-0.017 0.021 0.021 -10.236 0.058 -0.028 12.641 -0.077
0.004 -0.005 -0.055 0.058 -10.337 0.073 -0.077 12.777
0.033 -0.043 12.650 -0.028 0.073 -15.543 0.037 -0.099
0.021 -0.027 -0.028 12.641 -0.077 0.037 -15.531 0.104
-0.005 0.006 0.073 -0.077 12.777 -0.099 0.104 -15.713
total augmentation occupancy for first ion, spin component: 1
3.027 0.583 0.092 0.058 -0.015 0.037 0.023 -0.006
0.583 0.140 0.086 0.054 -0.012 0.016 0.011 -0.003
0.092 0.086 2.282 -0.047 0.111 0.287 -0.029 0.075
0.058 0.054 -0.047 2.285 -0.114 -0.029 0.280 -0.079
-0.015 -0.012 0.111 -0.114 2.477 0.075 -0.079 0.417
0.037 0.016 0.287 -0.029 0.075 0.041 -0.009 0.021
0.023 0.011 -0.029 0.280 -0.079 -0.009 0.040 -0.022
-0.006 -0.003 0.075 -0.079 0.417 0.021 -0.022 0.079
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 279.80160 974.23311 -376.57951 -46.91191 -152.93511 -546.37798
Hartree 1020.45572 1375.54811 455.26485 -23.44175 -99.76330 -395.79284
E(xc) -204.20786 -203.22768 -204.33865 -0.12749 -0.13093 -0.32211
Local -1888.99082 -2892.00668 -672.88731 60.48486 246.48116 930.83078
n-local 16.01768 15.62939 15.98933 -0.37561 -0.23028 0.59961
augment 7.93815 6.03527 8.13198 0.68198 0.28756 0.32925
Kinetic 757.52622 712.57269 763.50545 9.77610 5.91802 10.61524
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.9262561 -3.6827327 -3.3808114 0.0861944 -0.3728983 -0.1180511
in kB -6.2905585 -5.9003909 -5.4166594 0.1380987 -0.5974492 -0.1891387
external PRESSURE = -5.8692029 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
-----------------------------------------------------------------------------------------------
-.473E+02 0.154E+03 0.615E+02 0.489E+02 -.165E+03 -.684E+02 -.143E+01 0.109E+02 0.684E+01 0.328E-03 0.628E-05 -.117E-05
-.483E+02 -.638E+02 0.642E+02 0.344E+02 0.633E+02 -.629E+02 0.140E+02 0.418E+00 -.132E+01 -.393E-03 -.554E-03 0.206E-03
0.651E+02 0.838E+02 -.164E+03 -.641E+02 -.920E+02 0.180E+03 -.104E+01 0.809E+01 -.165E+02 0.120E-03 -.471E-03 -.226E-03
0.723E+02 -.111E+03 0.907E+02 -.524E+02 0.917E+02 -.116E+03 -.199E+02 0.199E+02 0.256E+02 0.541E-03 -.428E-03 0.535E-03
0.843E+02 0.153E+03 0.740E+01 -.863E+02 -.156E+03 -.798E+01 0.210E+01 0.344E+01 0.672E+00 -.207E-03 -.550E-03 0.659E-05
-.155E+03 0.687E+02 0.408E+02 0.159E+03 -.697E+02 -.412E+02 -.355E+01 0.108E+01 0.458E+00 0.272E-03 0.111E-02 -.321E-03
0.636E+02 -.740E+02 -.152E+03 -.647E+02 0.763E+02 0.155E+03 0.880E+00 -.230E+01 -.206E+01 0.234E-04 -.104E-03 0.323E-03
-.493E+02 -.141E+03 0.465E+02 0.497E+02 0.145E+03 -.471E+02 -.519E+00 -.349E+01 0.779E+00 -.201E-03 -.967E-03 0.147E-03
0.170E+01 0.453E+02 -.241E+02 -.127E+01 -.482E+02 0.259E+02 -.433E+00 0.272E+01 -.169E+01 0.103E-04 -.543E-04 -.201E-04
0.389E+02 0.212E+02 0.317E+02 -.413E+02 -.215E+02 -.340E+02 0.228E+01 0.311E+00 0.223E+01 0.280E-04 -.549E-04 0.811E-05
-.267E+02 0.223E+02 0.409E+02 0.276E+02 -.233E+02 -.434E+02 -.106E+01 0.118E+01 0.265E+01 0.168E-04 -.372E-04 0.318E-04
-.418E+02 0.983E+01 -.268E+02 0.437E+02 -.999E+01 0.288E+02 -.212E+01 0.145E+00 -.218E+01 -.197E-04 0.357E-05 -.732E-04
0.420E+02 -.793E+01 -.294E+02 -.447E+02 0.803E+01 0.306E+02 0.283E+01 -.155E+00 -.118E+01 -.358E-04 -.420E-04 0.201E-04
-.199E+02 -.237E+02 -.421E+02 0.220E+02 0.249E+02 0.440E+02 -.214E+01 -.117E+01 -.197E+01 0.418E-04 0.323E-04 0.210E-05
0.175E+02 -.342E+02 0.301E+01 -.201E+02 0.357E+02 -.231E+01 0.268E+01 -.142E+01 -.753E+00 0.751E-04 0.501E-04 0.567E-06
-.139E+02 -.178E+02 0.397E+02 0.146E+02 0.183E+02 -.427E+02 -.765E+00 -.493E+00 0.297E+01 -.622E-05 0.386E-04 0.280E-04
-.318E+02 -.245E+02 -.153E+02 0.341E+02 0.255E+02 0.170E+02 -.231E+01 -.102E+01 -.170E+01 -.101E-03 -.169E-04 -.501E-04
0.549E+02 -.903E+02 0.135E+02 -.588E+02 0.972E+02 -.144E+02 0.400E+01 -.710E+01 0.858E+00 -.140E-03 0.380E-03 0.219E-04
-----------------------------------------------------------------------------------------------
0.647E+01 -.310E+02 -.137E+02 -.924E-13 0.284E-13 0.355E-14 -.646E+01 0.310E+02 0.137E+02 0.353E-03 -.166E-02 0.638E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64719 2.61710 4.91186 0.180477 0.061618 -0.057935
5.54496 5.06334 4.26576 0.140083 -0.180860 -0.033037
2.85070 3.46545 6.76849 -0.024453 -0.061156 -0.166231
2.43402 5.79332 5.54441 -0.032708 0.164012 -0.016654
3.24489 2.28757 5.68895 0.067990 0.251415 0.094068
5.96172 3.49005 4.47346 0.165896 0.108173 -0.003512
2.42992 5.03174 7.01393 -0.166853 -0.041331 0.167495
5.80043 6.66913 3.99854 -0.032170 -0.113310 0.134406
3.43636 1.04194 6.45920 0.000098 -0.146888 0.100905
2.18322 2.14053 4.66576 -0.110577 0.013008 -0.062012
6.47946 2.91643 3.18371 -0.116759 0.108421 0.206433
7.01215 3.41430 5.55377 -0.229164 -0.022721 -0.181494
1.04801 5.11241 7.59618 0.165357 -0.058144 0.009601
3.44329 5.59965 7.95213 -0.052941 0.034113 -0.057411
4.53421 7.37521 4.34899 0.109258 0.073562 -0.049733
6.16322 6.90323 2.57281 -0.042008 -0.003796 -0.076745
6.93608 7.16866 4.83978 -0.088292 -0.031583 0.013919
1.95103 6.63514 5.47285 0.066767 -0.154533 -0.022064
-----------------------------------------------------------------------------------
total drift: 0.005565 -0.003056 0.001832
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3182181751 eV
energy without entropy= -90.3422468239 energy(sigma->0) = -90.32622772
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.985 0.004 4.221
2 1.231 2.978 0.004 4.213
3 1.234 2.976 0.005 4.215
4 1.245 2.946 0.010 4.201
5 0.671 0.958 0.310 1.938
6 0.665 0.945 0.307 1.917
7 0.673 0.957 0.300 1.931
8 0.686 0.975 0.203 1.864
9 0.154 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.150 0.001 0.000 0.151
12 0.150 0.001 0.000 0.150
13 0.151 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.15 15.73 1.15 26.03
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 163.296
User time (sec): 162.452
System time (sec): 0.844
Elapsed time (sec): 163.590
Maximum memory used (kb): 888456.
Average memory used (kb): N/A
Minor page faults: 168963
Major page faults: 0
Voluntary context switches: 3865