./iterations/neb0_image04_iter20_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 21:23:45
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.470 0.227 0.482- 5 1.66 6 1.66
2 0.547 0.473 0.386- 6 1.69 8 1.74
3 0.331 0.375 0.664- 7 1.65 5 1.65
4 0.324 0.633 0.584- 18 1.01 7 1.61
5 0.332 0.237 0.573- 10 1.51 9 1.51 3 1.65 1 1.66
6 0.600 0.320 0.437- 12 1.51 11 1.51 1 1.66 2 1.69
7 0.279 0.528 0.696- 13 1.52 14 1.52 4 1.61 3 1.65
8 0.509 0.642 0.401- 16 1.46 17 1.51 2 1.74
9 0.329 0.114 0.661- 5 1.51
10 0.214 0.236 0.477- 5 1.51
11 0.667 0.240 0.328- 6 1.51
12 0.694 0.330 0.555- 6 1.51
13 0.129 0.511 0.710- 7 1.52
14 0.343 0.553 0.832- 7 1.52
15 0.375 0.755 0.384-
16 0.567 0.691 0.277- 8 1.46
17 0.583 0.678 0.527- 8 1.51
18 0.317 0.730 0.558- 4 1.01
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)
0.469841000 0.227469510 0.481830570
0.547204200 0.472639000 0.386319730
0.331333830 0.374723400 0.663688520
0.323514340 0.633065990 0.583817390
0.331617500 0.236653830 0.572522740
0.599764260 0.320390850 0.436750000
0.279101630 0.527628020 0.696408080
0.509324000 0.641504840 0.400807290
0.329255910 0.114484990 0.661228600
0.214396920 0.236009060 0.477443230
0.666969030 0.239944750 0.327575750
0.693873100 0.329986830 0.554703390
0.128784670 0.511015670 0.709707000
0.342550570 0.552974960 0.832115290
0.374552710 0.754598990 0.384499480
0.567104980 0.691325380 0.276853600
0.583409230 0.678077380 0.526747810
0.317488260 0.730024500 0.558039520
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)
0.46984100 0.22746951 0.48183057
0.54720420 0.47263900 0.38631973
0.33133383 0.37472340 0.66368852
0.32351434 0.63306599 0.58381739
0.33161750 0.23665383 0.57252274
0.59976426 0.32039085 0.43675000
0.27910163 0.52762802 0.69640808
0.50932400 0.64150484 0.40080729
0.32925591 0.11448499 0.66122860
0.21439692 0.23600906 0.47744323
0.66696903 0.23994475 0.32757575
0.69387310 0.32998683 0.55470339
0.12878467 0.51101567 0.70970700
0.34255057 0.55297496 0.83211529
0.37455271 0.75459899 0.38449948
0.56710498 0.69132538 0.27685360
0.58340923 0.67807738 0.52674781
0.31748826 0.73002450 0.55803952
position of ions in cartesian coordinates (Angst):
4.69841000 2.27469510 4.81830570
5.47204200 4.72639000 3.86319730
3.31333830 3.74723400 6.63688520
3.23514340 6.33065990 5.83817390
3.31617500 2.36653830 5.72522740
5.99764260 3.20390850 4.36750000
2.79101630 5.27628020 6.96408080
5.09324000 6.41504840 4.00807290
3.29255910 1.14484990 6.61228600
2.14396920 2.36009060 4.77443230
6.66969030 2.39944750 3.27575750
6.93873100 3.29986830 5.54703390
1.28784670 5.11015670 7.09707000
3.42550570 5.52974960 8.32115290
3.74552710 7.54598990 3.84499480
5.67104980 6.91325380 2.76853600
5.83409230 6.78077380 5.26747810
3.17488260 7.30024500 5.58039520
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
Maximum index for augmentation-charges 4066 (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) : 0.3621797E+03 (-0.1426564E+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 = 937.31100500
-Hartree energ DENC = -2741.82697178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.54501799
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01267905
eigenvalues EBANDS = -265.56151065
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.17967951 eV
energy without entropy = 362.19235856 energy(sigma->0) = 362.18390586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3571566E+03 (-0.3447872E+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 = 937.31100500
-Hartree energ DENC = -2741.82697178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.54501799
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01127064
eigenvalues EBANDS = -622.74201458
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.02312527 eV
energy without entropy = 5.01185463 energy(sigma->0) = 5.01936839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9862202E+02 (-0.9819553E+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 = 937.31100500
-Hartree energ DENC = -2741.82697178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.54501799
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01266434
eigenvalues EBANDS = -721.36542939
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.59889584 eV
energy without entropy = -93.61156018 energy(sigma->0) = -93.60311729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4601912E+01 (-0.4587914E+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 = 937.31100500
-Hartree energ DENC = -2741.82697178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.54501799
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159610
eigenvalues EBANDS = -725.96627362
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.20080832 eV
energy without entropy = -98.21240441 energy(sigma->0) = -98.20467368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9939028E-01 (-0.9933940E-01)
number of electron 49.9999942 magnetization
augmentation part 2.6729848 magnetization
Broyden mixing:
rms(total) = 0.21503E+01 rms(broyden)= 0.21491E+01
rms(prec ) = 0.26639E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 937.31100500
-Hartree energ DENC = -2741.82697178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.54501799
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159596
eigenvalues EBANDS = -726.06566376
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.30019859 eV
energy without entropy = -98.31179455 energy(sigma->0) = -98.30406391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8378218E+01 (-0.3077154E+01)
number of electron 49.9999952 magnetization
augmentation part 2.1008172 magnetization
Broyden mixing:
rms(total) = 0.11120E+01 rms(broyden)= 0.11116E+01
rms(prec ) = 0.12442E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1344
1.1344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 937.31100500
-Hartree energ DENC = -2841.70964270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.07797849
PAW double counting = 2994.17853135 -2932.50785089
entropy T*S EENTRO = 0.02030231
eigenvalues EBANDS = -622.92745508
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92198033 eV
energy without entropy = -89.94228264 energy(sigma->0) = -89.92874776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7546814E+00 (-0.1681118E+00)
number of electron 49.9999954 magnetization
augmentation part 2.0193670 magnetization
Broyden mixing:
rms(total) = 0.47350E+00 rms(broyden)= 0.47344E+00
rms(prec ) = 0.58242E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2370
1.1292 1.3448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 937.31100500
-Hartree energ DENC = -2863.95661715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.88845246
PAW double counting = 4407.43001400 -4345.82862927
entropy T*S EENTRO = 0.02764263
eigenvalues EBANDS = -601.67431778
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.16729891 eV
energy without entropy = -89.19494155 energy(sigma->0) = -89.17651312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3749830E+00 (-0.5934872E-01)
number of electron 49.9999954 magnetization
augmentation part 2.0393254 magnetization
Broyden mixing:
rms(total) = 0.17093E+00 rms(broyden)= 0.17090E+00
rms(prec ) = 0.23248E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4447
2.1461 1.0940 1.0940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 937.31100500
-Hartree energ DENC = -2877.98451713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.04764970
PAW double counting = 5018.66705275 -4957.05566701
entropy T*S EENTRO = 0.03086790
eigenvalues EBANDS = -588.44385834
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.79231594 eV
energy without entropy = -88.82318384 energy(sigma->0) = -88.80260524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8592567E-01 (-0.1345414E-01)
number of electron 49.9999954 magnetization
augmentation part 2.0403850 magnetization
Broyden mixing:
rms(total) = 0.45856E-01 rms(broyden)= 0.45827E-01
rms(prec ) = 0.88204E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4984
2.3973 1.0866 1.0866 1.4231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 937.31100500
-Hartree energ DENC = -2893.36222784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.02352019
PAW double counting = 5262.23208910 -5200.67174998
entropy T*S EENTRO = 0.03207986
eigenvalues EBANDS = -573.90625780
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.70639027 eV
energy without entropy = -88.73847014 energy(sigma->0) = -88.71708356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7899893E-02 (-0.3532621E-02)
number of electron 49.9999954 magnetization
augmentation part 2.0335663 magnetization
Broyden mixing:
rms(total) = 0.31133E-01 rms(broyden)= 0.31112E-01
rms(prec ) = 0.57490E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4201
2.2849 1.8042 1.0679 1.0679 0.8756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 937.31100500
-Hartree energ DENC = -2901.08818177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.36330021
PAW double counting = 5298.32210880 -5236.77523168
entropy T*S EENTRO = 0.03130198
eigenvalues EBANDS = -566.49794411
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.69849038 eV
energy without entropy = -88.72979236 energy(sigma->0) = -88.70892437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.1537749E-02 (-0.3587107E-03)
number of electron 49.9999954 magnetization
augmentation part 2.0336111 magnetization
Broyden mixing:
rms(total) = 0.15944E-01 rms(broyden)= 0.15934E-01
rms(prec ) = 0.39198E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4837
2.4414 2.4414 1.1562 1.1562 0.9382 0.7689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 937.31100500
-Hartree energ DENC = -2902.17747410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.35625136
PAW double counting = 5273.35410911 -5211.79215945
entropy T*S EENTRO = 0.03192561
eigenvalues EBANDS = -565.41883685
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.70002813 eV
energy without entropy = -88.73195374 energy(sigma->0) = -88.71067000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.4257872E-02 (-0.8146736E-03)
number of electron 49.9999954 magnetization
augmentation part 2.0389591 magnetization
Broyden mixing:
rms(total) = 0.16148E-01 rms(broyden)= 0.16139E-01
rms(prec ) = 0.28076E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3988
2.5189 2.5189 1.0868 1.0868 0.8701 0.8550 0.8550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 937.31100500
-Hartree energ DENC = -2904.83726900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39140530
PAW double counting = 5241.80702172 -5180.22078732
entropy T*S EENTRO = 0.03210338
eigenvalues EBANDS = -562.82291627
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.70428600 eV
energy without entropy = -88.73638938 energy(sigma->0) = -88.71498713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1672087E-02 (-0.2701491E-03)
number of electron 49.9999954 magnetization
augmentation part 2.0348969 magnetization
Broyden mixing:
rms(total) = 0.70380E-02 rms(broyden)= 0.70305E-02
rms(prec ) = 0.17168E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4895
3.0003 2.5575 1.4715 1.0222 1.0222 1.1695 0.8362 0.8362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 937.31100500
-Hartree energ DENC = -2906.31771831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.44287503
PAW double counting = 5250.80415538 -5189.22327565
entropy T*S EENTRO = 0.03211252
eigenvalues EBANDS = -561.39026325
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.70595809 eV
energy without entropy = -88.73807061 energy(sigma->0) = -88.71666226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3642651E-02 (-0.1669814E-03)
number of electron 49.9999954 magnetization
augmentation part 2.0352131 magnetization
Broyden mixing:
rms(total) = 0.68268E-02 rms(broyden)= 0.68238E-02
rms(prec ) = 0.11604E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5376
3.7506 2.4982 2.0080 1.1170 1.1170 0.8532 0.8244 0.8349 0.8349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 937.31100500
-Hartree energ DENC = -2907.63419411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.45597493
PAW double counting = 5247.09914520 -5185.50983781
entropy T*S EENTRO = 0.03218466
eigenvalues EBANDS = -560.09902980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.70960074 eV
energy without entropy = -88.74178540 energy(sigma->0) = -88.72032896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1650138E-02 (-0.2080709E-04)
number of electron 49.9999954 magnetization
augmentation part 2.0347392 magnetization
Broyden mixing:
rms(total) = 0.52050E-02 rms(broyden)= 0.52046E-02
rms(prec ) = 0.84637E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6453
4.5935 2.6115 2.1437 1.1564 1.1564 1.0573 1.0573 0.9716 0.9001 0.8048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 937.31100500
-Hartree energ DENC = -2908.20168755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.46543118
PAW double counting = 5247.87383754 -5186.28548063
entropy T*S EENTRO = 0.03218520
eigenvalues EBANDS = -559.54169282
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.71125088 eV
energy without entropy = -88.74343608 energy(sigma->0) = -88.72197928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 735
total energy-change (2. order) :-0.2528598E-02 (-0.1135880E-03)
number of electron 49.9999954 magnetization
augmentation part 2.0353664 magnetization
Broyden mixing:
rms(total) = 0.45023E-02 rms(broyden)= 0.44974E-02
rms(prec ) = 0.63442E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6286
5.0839 2.6013 2.4023 1.3379 1.0064 1.0064 1.0374 1.0374 0.8294 0.8294
0.7432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 937.31100500
-Hartree energ DENC = -2908.44666979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.45821626
PAW double counting = 5245.98017871 -5184.39186918
entropy T*S EENTRO = 0.03209045
eigenvalues EBANDS = -559.29188211
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.71377947 eV
energy without entropy = -88.74586992 energy(sigma->0) = -88.72447629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.5236667E-03 (-0.1711520E-04)
number of electron 49.9999954 magnetization
augmentation part 2.0355727 magnetization
Broyden mixing:
rms(total) = 0.27401E-02 rms(broyden)= 0.27395E-02
rms(prec ) = 0.39068E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6581
5.6508 2.7546 2.4112 1.5771 0.9571 0.9571 1.0529 1.0529 0.8245 0.8245
0.9173 0.9173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 937.31100500
-Hartree energ DENC = -2908.47898032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.45735622
PAW double counting = 5247.26269062 -5185.67398386
entropy T*S EENTRO = 0.03207462
eigenvalues EBANDS = -559.25961660
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.71430314 eV
energy without entropy = -88.74637776 energy(sigma->0) = -88.72499468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.4554904E-03 (-0.1441119E-04)
number of electron 49.9999954 magnetization
augmentation part 2.0357532 magnetization
Broyden mixing:
rms(total) = 0.11632E-02 rms(broyden)= 0.11609E-02
rms(prec ) = 0.19315E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7355
6.3551 2.9845 2.3538 1.8797 1.4063 1.0858 1.0858 0.8303 0.8303 0.9457
0.9457 0.9290 0.9290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 937.31100500
-Hartree energ DENC = -2908.47976667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.45438180
PAW double counting = 5247.26091746 -5185.67164677
entropy T*S EENTRO = 0.03209213
eigenvalues EBANDS = -559.25689278
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.71475863 eV
energy without entropy = -88.74685076 energy(sigma->0) = -88.72545601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.5031351E-03 (-0.6895165E-05)
number of electron 49.9999954 magnetization
augmentation part 2.0355858 magnetization
Broyden mixing:
rms(total) = 0.12281E-02 rms(broyden)= 0.12274E-02
rms(prec ) = 0.16946E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7934
7.0977 3.4157 2.4361 2.3641 0.9630 0.9630 1.3548 0.9771 0.9771 1.0486
1.0486 0.8479 0.8479 0.7661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 937.31100500
-Hartree energ DENC = -2908.46847711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.45224967
PAW double counting = 5247.47241099 -5185.88293315
entropy T*S EENTRO = 0.03212133
eigenvalues EBANDS = -559.26678969
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.71526177 eV
energy without entropy = -88.74738309 energy(sigma->0) = -88.72596888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 493
total energy-change (2. order) :-0.1333377E-03 (-0.8751668E-06)
number of electron 49.9999954 magnetization
augmentation part 2.0355934 magnetization
Broyden mixing:
rms(total) = 0.65369E-03 rms(broyden)= 0.65362E-03
rms(prec ) = 0.90008E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8429
7.3384 3.8724 2.5865 2.2265 1.6983 0.9873 0.9873 1.1309 1.1309 1.0022
1.0022 0.9646 0.9646 0.9597 0.7916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 937.31100500
-Hartree energ DENC = -2908.46884948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.45188103
PAW double counting = 5247.65452661 -5186.06511303
entropy T*S EENTRO = 0.03210357
eigenvalues EBANDS = -559.26610001
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.71539510 eV
energy without entropy = -88.74749867 energy(sigma->0) = -88.72609629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.9695833E-04 (-0.5235005E-05)
number of electron 49.9999954 magnetization
augmentation part 2.0354906 magnetization
Broyden mixing:
rms(total) = 0.10195E-02 rms(broyden)= 0.10186E-02
rms(prec ) = 0.13112E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7930
7.4313 4.0415 2.5159 2.4411 1.6420 1.0034 1.0034 1.2781 1.0661 1.0661
0.9580 0.9580 0.8448 0.8448 0.7965 0.7965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 937.31100500
-Hartree energ DENC = -2908.47968233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.45280504
PAW double counting = 5247.96858187 -5186.37942227
entropy T*S EENTRO = 0.03209171
eigenvalues EBANDS = -559.25602227
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.71549206 eV
energy without entropy = -88.74758377 energy(sigma->0) = -88.72618930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 533
total energy-change (2. order) :-0.1224734E-04 (-0.4364899E-06)
number of electron 49.9999954 magnetization
augmentation part 2.0355043 magnetization
Broyden mixing:
rms(total) = 0.60993E-03 rms(broyden)= 0.60984E-03
rms(prec ) = 0.77778E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8442
7.6705 4.4547 2.7399 2.5222 1.8909 1.0941 1.0941 1.4042 0.9220 0.9220
1.0338 1.0338 0.9828 0.9828 0.9075 0.9075 0.7895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 937.31100500
-Hartree energ DENC = -2908.47507572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.45257491
PAW double counting = 5247.84330353 -5186.25405022
entropy T*S EENTRO = 0.03209535
eigenvalues EBANDS = -559.26050834
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.71550431 eV
energy without entropy = -88.74759966 energy(sigma->0) = -88.72620276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.2167132E-04 (-0.9727765E-06)
number of electron 49.9999954 magnetization
augmentation part 2.0355141 magnetization
Broyden mixing:
rms(total) = 0.12990E-03 rms(broyden)= 0.12873E-03
rms(prec ) = 0.17015E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7985
7.7362 4.6037 2.7028 2.5571 1.9649 1.0950 1.0950 1.4597 0.9242 0.9242
1.0038 1.0038 1.0044 1.0044 0.8546 0.8546 0.7921 0.7921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 937.31100500
-Hartree energ DENC = -2908.47189647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.45251893
PAW double counting = 5247.61423302 -5186.02498582
entropy T*S EENTRO = 0.03209860
eigenvalues EBANDS = -559.26365043
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.71552598 eV
energy without entropy = -88.74762458 energy(sigma->0) = -88.72622551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3524793E-05 (-0.2361122E-06)
number of electron 49.9999954 magnetization
augmentation part 2.0355141 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 937.31100500
-Hartree energ DENC = -2908.47110134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.45249582
PAW double counting = 5247.57402388 -5185.98477138
entropy T*S EENTRO = 0.03209925
eigenvalues EBANDS = -559.26443192
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.71552951 eV
energy without entropy = -88.74762875 energy(sigma->0) = -88.72622926
--------------------------------------------------------------------------------------------------------
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 -79.5135 2 -79.4714 3 -79.6202 4 -80.3234 5 -93.1823
6 -93.2138 7 -93.1542 8 -93.3372 9 -39.6694 10 -39.5456
11 -39.5822 12 -39.4980 13 -39.3202 14 -39.2438 15 -39.2279
16 -39.6425 17 -39.6737 18 -44.2021
E-fermi : -5.5932 XC(G=0): -2.6566 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.5853 2.00000
2 -23.8510 2.00000
3 -23.3966 2.00000
4 -22.9817 2.00000
5 -14.2961 2.00000
6 -13.4783 2.00000
7 -12.8552 2.00000
8 -11.6291 2.00000
9 -10.3750 2.00000
10 -9.9155 2.00000
11 -9.2820 2.00000
12 -9.1100 2.00000
13 -8.7816 2.00000
14 -8.7057 2.00000
15 -8.3364 2.00000
16 -8.1036 2.00000
17 -7.8435 2.00000
18 -7.4115 2.00000
19 -7.1249 2.00000
20 -7.0556 2.00000
21 -6.8197 2.00000
22 -6.2076 2.00012
23 -5.9534 2.02876
24 -5.7819 2.03654
25 -5.7369 1.93230
26 -1.1903 -0.00000
27 0.0062 0.00000
28 0.4312 0.00000
29 0.5882 0.00000
30 0.6810 0.00000
31 0.8989 0.00000
32 1.2798 0.00000
33 1.4455 0.00000
34 1.5614 0.00000
35 1.6559 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.5859 2.00000
2 -23.8515 2.00000
3 -23.3971 2.00000
4 -22.9822 2.00000
5 -14.2964 2.00000
6 -13.4786 2.00000
7 -12.8555 2.00000
8 -11.6297 2.00000
9 -10.3739 2.00000
10 -9.9159 2.00000
11 -9.2841 2.00000
12 -9.1107 2.00000
13 -8.7815 2.00000
14 -8.7055 2.00000
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17 -7.8448 2.00000
18 -7.4123 2.00000
19 -7.1259 2.00000
20 -7.0569 2.00000
21 -6.8210 2.00000
22 -6.2086 2.00012
23 -5.9469 2.03134
24 -5.7878 2.04422
25 -5.7405 1.94410
26 -1.1823 -0.00000
27 0.1238 0.00000
28 0.4229 0.00000
29 0.6502 0.00000
30 0.6948 0.00000
31 0.8263 0.00000
32 1.0284 0.00000
33 1.4190 0.00000
34 1.4899 0.00000
35 1.6318 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.5859 2.00000
2 -23.8515 2.00000
3 -23.3970 2.00000
4 -22.9822 2.00000
5 -14.2948 2.00000
6 -13.4800 2.00000
7 -12.8576 2.00000
8 -11.6291 2.00000
9 -10.3694 2.00000
10 -9.9143 2.00000
11 -9.2819 2.00000
12 -9.1230 2.00000
13 -8.7796 2.00000
14 -8.7057 2.00000
15 -8.3403 2.00000
16 -8.1055 2.00000
17 -7.8434 2.00000
18 -7.4129 2.00000
19 -7.1184 2.00000
20 -7.0520 2.00000
21 -6.8162 2.00000
22 -6.2104 2.00011
23 -5.9578 2.02710
24 -5.7886 2.04521
25 -5.7301 1.90865
26 -1.1701 -0.00000
27 -0.0396 0.00000
28 0.3554 0.00000
29 0.5651 0.00000
30 0.7111 0.00000
31 1.0153 0.00000
32 1.1923 0.00000
33 1.3760 0.00000
34 1.4994 0.00000
35 1.6099 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.5859 2.00000
2 -23.8516 2.00000
3 -23.3970 2.00000
4 -22.9821 2.00000
5 -14.2965 2.00000
6 -13.4785 2.00000
7 -12.8554 2.00000
8 -11.6297 2.00000
9 -10.3749 2.00000
10 -9.9158 2.00000
11 -9.2828 2.00000
12 -9.1099 2.00000
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22 -6.2088 2.00012
23 -5.9548 2.02822
24 -5.7814 2.03586
25 -5.7381 1.93644
26 -1.1904 -0.00000
27 0.1031 0.00000
28 0.4390 0.00000
29 0.5220 0.00000
30 0.7222 0.00000
31 0.9886 0.00000
32 1.0557 0.00000
33 1.3544 0.00000
34 1.5760 0.00000
35 1.6341 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.5858 2.00000
2 -23.8515 2.00000
3 -23.3969 2.00000
4 -22.9822 2.00000
5 -14.2948 2.00000
6 -13.4801 2.00000
7 -12.8576 2.00000
8 -11.6293 2.00000
9 -10.3681 2.00000
10 -9.9141 2.00000
11 -9.2835 2.00000
12 -9.1232 2.00000
13 -8.7790 2.00000
14 -8.7049 2.00000
15 -8.3401 2.00000
16 -8.1054 2.00000
17 -7.8443 2.00000
18 -7.4127 2.00000
19 -7.1186 2.00000
20 -7.0523 2.00000
21 -6.8169 2.00000
22 -6.2108 2.00011
23 -5.9507 2.02983
24 -5.7934 2.05046
25 -5.7335 1.92099
26 -1.1662 -0.00000
27 0.0321 0.00000
28 0.4830 0.00000
29 0.5383 0.00000
30 0.8153 0.00000
31 0.8964 0.00000
32 1.0931 0.00000
33 1.2942 0.00000
34 1.4633 0.00000
35 1.5208 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.5859 2.00000
2 -23.8514 2.00000
3 -23.3970 2.00000
4 -22.9823 2.00000
5 -14.2948 2.00000
6 -13.4800 2.00000
7 -12.8575 2.00000
8 -11.6293 2.00000
9 -10.3690 2.00000
10 -9.9142 2.00000
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12 -9.1224 2.00000
13 -8.7805 2.00000
14 -8.7060 2.00000
15 -8.3401 2.00000
16 -8.1045 2.00000
17 -7.8439 2.00000
18 -7.4127 2.00000
19 -7.1187 2.00000
20 -7.0524 2.00000
21 -6.8154 2.00000
22 -6.2111 2.00011
23 -5.9585 2.02686
24 -5.7873 2.04364
25 -5.7306 1.91049
26 -1.1713 -0.00000
27 -0.0185 0.00000
28 0.4455 0.00000
29 0.6221 0.00000
30 0.7954 0.00000
31 0.9216 0.00000
32 1.0467 0.00000
33 1.2932 0.00000
34 1.3615 0.00000
35 1.6546 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.5859 2.00000
2 -23.8515 2.00000
3 -23.3970 2.00000
4 -22.9822 2.00000
5 -14.2963 2.00000
6 -13.4786 2.00000
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9 -10.3736 2.00000
10 -9.9157 2.00000
11 -9.2844 2.00000
12 -9.1101 2.00000
13 -8.7823 2.00000
14 -8.7057 2.00000
15 -8.3367 2.00000
16 -8.1031 2.00000
17 -7.8454 2.00000
18 -7.4120 2.00000
19 -7.1261 2.00000
20 -7.0573 2.00000
21 -6.8203 2.00000
22 -6.2090 2.00012
23 -5.9477 2.03102
24 -5.7868 2.04300
25 -5.7409 1.94526
26 -1.1826 -0.00000
27 0.1734 0.00000
28 0.4513 0.00000
29 0.6209 0.00000
30 0.7194 0.00000
31 0.9017 0.00000
32 1.2047 0.00000
33 1.2728 0.00000
34 1.4117 0.00000
35 1.5499 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.5854 2.00000
2 -23.8511 2.00000
3 -23.3966 2.00000
4 -22.9818 2.00000
5 -14.2945 2.00000
6 -13.4799 2.00000
7 -12.8572 2.00000
8 -11.6290 2.00000
9 -10.3675 2.00000
10 -9.9137 2.00000
11 -9.2835 2.00000
12 -9.1224 2.00000
13 -8.7796 2.00000
14 -8.7048 2.00000
15 -8.3395 2.00000
16 -8.1041 2.00000
17 -7.8444 2.00000
18 -7.4119 2.00000
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20 -7.0520 2.00000
21 -6.8156 2.00000
22 -6.2107 2.00011
23 -5.9510 2.02972
24 -5.7918 2.04881
25 -5.7333 1.92025
26 -1.1670 -0.00000
27 0.0406 0.00000
28 0.5381 0.00000
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30 0.8251 0.00000
31 1.0080 0.00000
32 1.2100 0.00000
33 1.2449 0.00000
34 1.3492 0.00000
35 1.5983 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
13.651 -16.724 -0.047 -0.022 0.005 0.059 0.028 -0.006
-16.724 20.520 0.060 0.028 -0.006 -0.075 -0.035 0.008
-0.047 0.060 -10.219 0.012 -0.035 12.619 -0.016 0.047
-0.022 0.028 0.012 -10.220 0.061 -0.016 12.621 -0.081
0.005 -0.006 -0.035 0.061 -10.306 0.047 -0.081 12.736
0.059 -0.075 12.619 -0.016 0.047 -15.501 0.021 -0.063
0.028 -0.035 -0.016 12.621 -0.081 0.021 -15.503 0.109
-0.006 0.008 0.047 -0.081 12.736 -0.063 0.109 -15.658
total augmentation occupancy for first ion, spin component: 1
2.984 0.559 0.160 0.073 -0.016 0.065 0.030 -0.007
0.559 0.137 0.154 0.071 -0.016 0.030 0.014 -0.003
0.160 0.154 2.255 -0.017 0.067 0.279 -0.015 0.049
0.073 0.071 -0.017 2.275 -0.115 -0.015 0.284 -0.084
-0.016 -0.016 0.067 -0.115 2.430 0.049 -0.084 0.400
0.065 0.030 0.279 -0.015 0.049 0.039 -0.004 0.014
0.030 0.014 -0.015 0.284 -0.084 -0.004 0.041 -0.023
-0.007 -0.003 0.049 -0.084 0.400 0.014 -0.023 0.074
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -92.22883 1217.95616 -188.41843 -99.60267 -89.29295 -645.41925
Hartree 692.76071 1585.34347 630.36437 -61.60213 -41.97783 -455.01275
E(xc) -202.99002 -201.83686 -203.19119 -0.18396 -0.15987 -0.47454
Local -1190.20045 -3341.64331 -1036.32604 158.62240 123.60034 1085.15023
n-local 12.24634 14.59276 16.28978 -0.93147 -1.31584 0.44658
augment 8.30505 5.74742 8.20353 0.50430 0.48125 0.55289
Kinetic 757.84370 698.57491 762.39874 8.29275 8.49502 12.12922
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.7304384 -13.7324055 -3.1461832 5.0992305 -0.1698815 -2.6276317
in kB -10.7833558 -22.0017487 -5.0407434 8.1698715 -0.2721802 -4.2099320
external PRESSURE = -12.6086160 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
-----------------------------------------------------------------------------------------------
-.346E+02 0.185E+03 0.624E+02 0.366E+02 -.204E+03 -.714E+02 -.202E+01 0.194E+02 0.910E+01 0.129E-03 -.468E-03 -.427E-04
-.721E+02 -.425E+02 0.136E+03 0.716E+02 0.428E+02 -.149E+03 -.195E+00 0.137E+00 0.128E+02 0.190E-03 0.467E-03 -.191E-03
0.385E+02 0.573E+02 -.148E+03 -.287E+02 -.607E+02 0.160E+03 -.961E+01 0.318E+01 -.132E+02 0.151E-03 0.110E-03 0.117E-03
0.569E+02 -.134E+03 0.560E+01 -.459E+02 0.121E+03 -.208E+02 -.107E+02 0.143E+02 0.140E+02 0.157E-03 0.283E-03 0.937E-04
0.115E+03 0.134E+03 -.170E+02 -.117E+03 -.136E+03 0.160E+02 0.241E+01 0.223E+01 0.841E+00 -.466E-03 0.256E-03 0.538E-03
-.164E+03 0.552E+02 0.359E+02 0.167E+03 -.582E+02 -.343E+02 -.375E+01 0.348E+01 -.160E+01 0.348E-03 0.958E-03 -.417E-03
0.991E+02 -.527E+02 -.141E+03 -.102E+03 0.526E+02 0.146E+03 0.195E+01 -.120E+01 -.273E+01 0.101E-03 -.434E-03 0.943E-04
-.114E+02 -.122E+03 0.539E+02 0.207E+02 0.129E+03 -.558E+02 -.919E+01 -.709E+01 0.207E+01 0.235E-03 -.424E-03 -.226E-03
0.102E+02 0.401E+02 -.282E+02 -.102E+02 -.421E+02 0.299E+02 0.338E-01 0.248E+01 -.178E+01 -.343E-04 -.552E-04 -.106E-04
0.442E+02 0.150E+02 0.266E+02 -.464E+02 -.150E+02 -.283E+02 0.235E+01 0.222E-01 0.194E+01 -.430E-04 -.209E-04 0.268E-04
-.315E+02 0.257E+02 0.341E+02 0.326E+02 -.269E+02 -.361E+02 -.135E+01 0.169E+01 0.216E+01 0.593E-04 -.376E-04 -.397E-04
-.430E+02 0.492E+01 -.288E+02 0.447E+02 -.457E+01 0.309E+02 -.189E+01 -.141E+00 -.237E+01 0.591E-04 0.300E-04 0.601E-05
0.498E+02 -.287E+01 -.166E+02 -.523E+02 0.286E+01 0.167E+02 0.294E+01 0.417E+00 -.302E+00 -.311E-04 -.317E-04 0.276E-04
-.811E+01 -.137E+02 -.490E+02 0.915E+01 0.144E+02 0.512E+02 -.125E+01 -.404E+00 -.270E+01 0.163E-04 0.727E-05 0.913E-05
0.170E+02 -.303E+02 0.238E+02 -.170E+02 0.298E+02 -.239E+02 0.123E+01 -.123E+01 0.379E+00 0.905E-04 0.486E-04 -.140E-05
-.182E+02 -.252E+02 0.378E+02 0.200E+02 0.264E+02 -.411E+02 -.124E+01 -.116E+01 0.282E+01 0.149E-04 0.167E-04 0.285E-04
-.336E+02 -.265E+02 -.241E+02 0.349E+02 0.274E+02 0.263E+02 -.152E+01 -.665E+00 -.256E+01 -.216E-04 0.121E-04 -.599E-04
0.172E+02 -.957E+02 0.159E+02 -.176E+02 0.101E+03 -.174E+02 0.324E+00 -.702E+01 0.207E+01 0.423E-04 0.223E-03 -.651E-04
-----------------------------------------------------------------------------------------------
0.314E+02 -.285E+02 -.209E+02 -.178E-13 -.142E-13 -.131E-12 -.315E+02 0.285E+02 0.209E+02 0.999E-03 0.940E-03 -.114E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69841 2.27470 4.81831 -0.055267 0.266672 0.136031
5.47204 4.72639 3.86320 -0.695852 0.471915 0.314003
3.31334 3.74723 6.63689 0.201124 -0.249980 -0.590530
3.23514 6.33066 5.83817 0.351053 1.450916 -1.188828
3.31618 2.36654 5.72523 0.098136 0.103046 -0.193300
5.99764 3.20391 4.36750 -0.489877 0.454735 0.016549
2.79102 5.27628 6.96408 -0.861335 -1.280120 2.100571
5.09324 6.41505 4.00807 0.102248 0.018547 0.247662
3.29256 1.14485 6.61229 -0.004469 0.388620 -0.111706
2.14397 2.36009 4.77443 0.203119 0.028468 0.246728
6.66969 2.39945 3.27576 -0.241774 0.548820 0.114659
6.93873 3.29987 5.54703 -0.242015 0.212543 -0.282785
1.28785 5.11016 7.09707 0.366101 0.406855 -0.157672
3.42551 5.52975 8.32115 -0.212001 0.240892 -0.509298
3.74553 7.54599 3.84499 1.250391 -1.751824 0.203704
5.67105 6.91325 2.76854 0.569592 0.094284 -0.551234
5.83409 6.78077 5.26748 -0.211593 0.200971 -0.365764
3.17488 7.30024 5.58040 -0.127581 -1.605360 0.571210
-----------------------------------------------------------------------------------
total drift: -0.005907 -0.009401 0.007242
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -88.7155295062 eV
energy without entropy= -88.7476287542 energy(sigma->0) = -88.72622926
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.958 0.005 4.201
2 1.232 2.921 0.004 4.157
3 1.234 2.970 0.004 4.209
4 1.233 2.978 0.007 4.218
5 0.667 0.934 0.292 1.893
6 0.665 0.912 0.276 1.853
7 0.667 0.954 0.317 1.938
8 0.677 0.863 0.169 1.709
9 0.149 0.001 0.000 0.150
10 0.150 0.001 0.000 0.150
11 0.148 0.001 0.000 0.149
12 0.149 0.001 0.000 0.150
13 0.149 0.001 0.000 0.150
14 0.149 0.001 0.000 0.150
15 0.130 0.000 0.000 0.130
16 0.155 0.001 0.000 0.156
17 0.148 0.001 0.000 0.149
18 0.136 0.005 0.000 0.142
--------------------------------------------------
tot 9.08 15.50 1.08 25.65
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.765
User time (sec): 160.877
System time (sec): 0.888
Elapsed time (sec): 161.895
Maximum memory used (kb): 890364.
Average memory used (kb): N/A
Minor page faults: 182898
Major page faults: 0
Voluntary context switches: 2455