./iterations/neb0_image03_iter150_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 03:28:58
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.460 0.256 0.493- 5 1.63 6 1.63
2 0.525 0.491 0.377- 6 1.64 8 1.65
3 0.311 0.350 0.699- 7 1.63 5 1.65
4 0.326 0.606 0.609- 18 0.98 7 1.68
5 0.326 0.234 0.583- 9 1.49 10 1.49 1 1.63 3 1.65
6 0.582 0.348 0.432- 11 1.48 12 1.49 1 1.63 2 1.64
7 0.264 0.504 0.727- 14 1.48 13 1.49 3 1.63 4 1.68
8 0.555 0.654 0.368- 15 1.49 16 1.51 17 1.52 2 1.65
9 0.337 0.101 0.649- 5 1.49
10 0.208 0.240 0.491- 5 1.49
11 0.642 0.274 0.320- 6 1.48
12 0.683 0.374 0.538- 6 1.49
13 0.115 0.518 0.725- 7 1.49
14 0.323 0.541 0.857- 7 1.48
15 0.426 0.718 0.332- 8 1.49
16 0.658 0.680 0.261- 8 1.51
17 0.608 0.711 0.498- 8 1.52
18 0.264 0.671 0.573- 4 0.98
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.460212070 0.256442710 0.492615260
0.524558690 0.491054270 0.376695860
0.311208620 0.350449900 0.699310870
0.326253520 0.605588150 0.608756170
0.325573450 0.234155640 0.582580070
0.581578030 0.347823950 0.432270160
0.263714410 0.504379510 0.727221520
0.554618890 0.653547510 0.367645920
0.336732070 0.101309680 0.649090650
0.207889570 0.239639580 0.491217680
0.641827480 0.274071260 0.319561810
0.682917220 0.373903380 0.537843360
0.115224790 0.518460160 0.725016230
0.322524800 0.541289560 0.857454730
0.425715050 0.718411580 0.331617790
0.658036220 0.679821300 0.261217060
0.607877850 0.710694510 0.497520780
0.263623460 0.671475390 0.573421890
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)
0.46021207 0.25644271 0.49261526
0.52455869 0.49105427 0.37669586
0.31120862 0.35044990 0.69931087
0.32625352 0.60558815 0.60875617
0.32557345 0.23415564 0.58258007
0.58157803 0.34782395 0.43227016
0.26371441 0.50437951 0.72722152
0.55461889 0.65354751 0.36764592
0.33673207 0.10130968 0.64909065
0.20788957 0.23963958 0.49121768
0.64182748 0.27407126 0.31956181
0.68291722 0.37390338 0.53784336
0.11522479 0.51846016 0.72501623
0.32252480 0.54128956 0.85745473
0.42571505 0.71841158 0.33161779
0.65803622 0.67982130 0.26121706
0.60787785 0.71069451 0.49752078
0.26362346 0.67147539 0.57342189
position of ions in cartesian coordinates (Angst):
4.60212070 2.56442710 4.92615260
5.24558690 4.91054270 3.76695860
3.11208620 3.50449900 6.99310870
3.26253520 6.05588150 6.08756170
3.25573450 2.34155640 5.82580070
5.81578030 3.47823950 4.32270160
2.63714410 5.04379510 7.27221520
5.54618890 6.53547510 3.67645920
3.36732070 1.01309680 6.49090650
2.07889570 2.39639580 4.91217680
6.41827480 2.74071260 3.19561810
6.82917220 3.73903380 5.37843360
1.15224790 5.18460160 7.25016230
3.22524800 5.41289560 8.57454730
4.25715050 7.18411580 3.31617790
6.58036220 6.79821300 2.61217060
6.07877850 7.10694510 4.97520780
2.63623460 6.71475390 5.73421890
--------------------------------------------------------------------------------------------------------
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 1342
Maximum index for augmentation-charges 4065 (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) : 0.3642762E+03 (-0.1431637E+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 = 899.65002759
-Hartree energ DENC = -2695.34496557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78971304
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00550148
eigenvalues EBANDS = -272.53793095
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.27616062 eV
energy without entropy = 364.28166210 energy(sigma->0) = 364.27799445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3638757E+03 (-0.3535993E+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 = 899.65002759
-Hartree energ DENC = -2695.34496557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78971304
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00334456
eigenvalues EBANDS = -636.42245862
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.40047899 eV
energy without entropy = 0.39713443 energy(sigma->0) = 0.39936414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9643800E+02 (-0.9613093E+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 = 899.65002759
-Hartree energ DENC = -2695.34496557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78971304
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02698881
eigenvalues EBANDS = -732.88410596
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.03752410 eV
energy without entropy = -96.06451291 energy(sigma->0) = -96.04652037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4122133E+01 (-0.4112184E+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 = 899.65002759
-Hartree energ DENC = -2695.34496557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78971304
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03199473
eigenvalues EBANDS = -737.01124480
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.15965702 eV
energy without entropy = -100.19165175 energy(sigma->0) = -100.17032193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8100520E-01 (-0.8096992E-01)
number of electron 50.0000058 magnetization
augmentation part 2.6656638 magnetization
Broyden mixing:
rms(total) = 0.22135E+01 rms(broyden)= 0.22125E+01
rms(prec ) = 0.27251E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.65002759
-Hartree energ DENC = -2695.34496557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78971304
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03161061
eigenvalues EBANDS = -737.09186588
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24066222 eV
energy without entropy = -100.27227283 energy(sigma->0) = -100.25119909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8562885E+01 (-0.3065535E+01)
number of electron 50.0000050 magnetization
augmentation part 2.1012938 magnetization
Broyden mixing:
rms(total) = 0.11620E+01 rms(broyden)= 0.11616E+01
rms(prec ) = 0.12983E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1663
1.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.65002759
-Hartree energ DENC = -2798.37896351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.50616360
PAW double counting = 3093.28054653 -3031.67941435
entropy T*S EENTRO = 0.02770910
eigenvalues EBANDS = -630.71899732
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67777718 eV
energy without entropy = -91.70548628 energy(sigma->0) = -91.68701355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8353083E+00 (-0.1790450E+00)
number of electron 50.0000049 magnetization
augmentation part 2.0184184 magnetization
Broyden mixing:
rms(total) = 0.48197E+00 rms(broyden)= 0.48190E+00
rms(prec ) = 0.59175E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2652
1.1287 1.4018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.65002759
-Hartree energ DENC = -2824.69275789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.58103383
PAW double counting = 4690.16176339 -4628.66050127
entropy T*S EENTRO = 0.02711244
eigenvalues EBANDS = -605.54429819
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84246891 eV
energy without entropy = -90.86958135 energy(sigma->0) = -90.85150639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3992431E+00 (-0.5613617E-01)
number of electron 50.0000049 magnetization
augmentation part 2.0407809 magnetization
Broyden mixing:
rms(total) = 0.16902E+00 rms(broyden)= 0.16900E+00
rms(prec ) = 0.23481E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4538
2.1773 1.0921 1.0921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.65002759
-Hartree energ DENC = -2840.55777230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.84899772
PAW double counting = 5405.08069416 -5343.58597366
entropy T*S EENTRO = 0.02751593
eigenvalues EBANDS = -590.54186644
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44322581 eV
energy without entropy = -90.47074174 energy(sigma->0) = -90.45239779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9448238E-01 (-0.1272786E-01)
number of electron 50.0000049 magnetization
augmentation part 2.0447091 magnetization
Broyden mixing:
rms(total) = 0.46601E-01 rms(broyden)= 0.46579E-01
rms(prec ) = 0.95109E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4066
2.2959 1.1592 1.1592 1.0121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.65002759
-Hartree energ DENC = -2856.24721585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.83495414
PAW double counting = 5705.34246200 -5643.90262938
entropy T*S EENTRO = 0.02602797
eigenvalues EBANDS = -575.68752110
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34874343 eV
energy without entropy = -90.37477140 energy(sigma->0) = -90.35741942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9109318E-02 (-0.4201786E-02)
number of electron 50.0000049 magnetization
augmentation part 2.0359539 magnetization
Broyden mixing:
rms(total) = 0.34421E-01 rms(broyden)= 0.34405E-01
rms(prec ) = 0.66378E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3747
2.1910 1.6741 0.8875 1.0605 1.0605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.65002759
-Hartree energ DENC = -2863.09127531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.13463028
PAW double counting = 5739.48332502 -5678.05706809
entropy T*S EENTRO = 0.02607410
eigenvalues EBANDS = -569.12049889
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33963411 eV
energy without entropy = -90.36570820 energy(sigma->0) = -90.34832547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.2020935E-02 (-0.5965929E-03)
number of electron 50.0000049 magnetization
augmentation part 2.0370574 magnetization
Broyden mixing:
rms(total) = 0.14475E-01 rms(broyden)= 0.14464E-01
rms(prec ) = 0.42439E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4843
2.4465 2.4465 0.9330 0.9330 1.0736 1.0736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.65002759
-Hartree energ DENC = -2865.57608978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.16078864
PAW double counting = 5701.95009590 -5640.49700840
entropy T*S EENTRO = 0.02718654
eigenvalues EBANDS = -566.69180675
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34165504 eV
energy without entropy = -90.36884159 energy(sigma->0) = -90.35071722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.2631226E-02 (-0.5363848E-03)
number of electron 50.0000049 magnetization
augmentation part 2.0377040 magnetization
Broyden mixing:
rms(total) = 0.11774E-01 rms(broyden)= 0.11772E-01
rms(prec ) = 0.25857E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5647
3.0122 2.5964 1.1682 1.1682 0.9825 1.0126 1.0126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.65002759
-Hartree energ DENC = -2869.60767638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27175785
PAW double counting = 5688.79897783 -5627.32850128
entropy T*S EENTRO = 0.02707582
eigenvalues EBANDS = -562.79109889
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34428627 eV
energy without entropy = -90.37136209 energy(sigma->0) = -90.35331154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 695
total energy-change (2. order) :-0.4829198E-02 (-0.2986177E-03)
number of electron 50.0000049 magnetization
augmentation part 2.0372381 magnetization
Broyden mixing:
rms(total) = 0.86177E-02 rms(broyden)= 0.86109E-02
rms(prec ) = 0.15172E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6166
3.3906 2.4605 2.1104 1.0754 1.0754 0.8934 0.9636 0.9636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.65002759
-Hartree energ DENC = -2871.63898349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28713498
PAW double counting = 5670.77776232 -5609.29833761
entropy T*S EENTRO = 0.02674558
eigenvalues EBANDS = -560.78861603
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34911547 eV
energy without entropy = -90.37586105 energy(sigma->0) = -90.35803066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.4142859E-02 (-0.7946154E-04)
number of electron 50.0000049 magnetization
augmentation part 2.0366959 magnetization
Broyden mixing:
rms(total) = 0.50086E-02 rms(broyden)= 0.50080E-02
rms(prec ) = 0.85888E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7420
4.4252 2.6335 2.2315 1.2094 1.2094 0.9417 1.0310 0.9983 0.9983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.65002759
-Hartree energ DENC = -2872.54568084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30896237
PAW double counting = 5682.09249720 -5620.61389161
entropy T*S EENTRO = 0.02689994
eigenvalues EBANDS = -559.90722417
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35325833 eV
energy without entropy = -90.38015826 energy(sigma->0) = -90.36222497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2118930E-02 (-0.5147391E-04)
number of electron 50.0000049 magnetization
augmentation part 2.0368105 magnetization
Broyden mixing:
rms(total) = 0.22046E-02 rms(broyden)= 0.22011E-02
rms(prec ) = 0.46330E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8142
5.4799 2.6263 2.1602 1.6223 1.0000 1.0000 1.1792 1.1792 0.9476 0.9476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.65002759
-Hartree energ DENC = -2872.93237278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30737043
PAW double counting = 5676.50777279 -5615.02854685
entropy T*S EENTRO = 0.02694951
eigenvalues EBANDS = -559.52172915
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35537726 eV
energy without entropy = -90.38232677 energy(sigma->0) = -90.36436043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1529129E-02 (-0.1740556E-04)
number of electron 50.0000049 magnetization
augmentation part 2.0367242 magnetization
Broyden mixing:
rms(total) = 0.17011E-02 rms(broyden)= 0.17005E-02
rms(prec ) = 0.30695E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8114
5.6322 2.8768 2.4639 1.2701 1.2701 1.3794 0.9002 1.0558 1.0558 1.0107
1.0107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.65002759
-Hartree energ DENC = -2872.92922453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29926629
PAW double counting = 5676.63765271 -5615.15817992
entropy T*S EENTRO = 0.02693578
eigenvalues EBANDS = -559.51853550
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35690638 eV
energy without entropy = -90.38384216 energy(sigma->0) = -90.36588498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.7279679E-03 (-0.6703948E-05)
number of electron 50.0000049 magnetization
augmentation part 2.0368210 magnetization
Broyden mixing:
rms(total) = 0.10671E-02 rms(broyden)= 0.10669E-02
rms(prec ) = 0.18704E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9022
6.6142 3.2154 2.4980 1.9964 1.2860 1.2860 1.0052 1.0052 1.0456 1.0456
0.9141 0.9141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.65002759
-Hartree energ DENC = -2872.96824651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29904153
PAW double counting = 5678.54597460 -5617.06645462
entropy T*S EENTRO = 0.02695209
eigenvalues EBANDS = -559.48008023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35763435 eV
energy without entropy = -90.38458645 energy(sigma->0) = -90.36661838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 594
total energy-change (2. order) :-0.5012016E-03 (-0.6319834E-05)
number of electron 50.0000049 magnetization
augmentation part 2.0368936 magnetization
Broyden mixing:
rms(total) = 0.87176E-03 rms(broyden)= 0.87135E-03
rms(prec ) = 0.12425E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9188
6.8400 3.6068 2.4668 2.3126 1.4396 1.1118 1.1118 0.9186 0.9186 0.9947
0.9947 1.1141 1.1141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.65002759
-Hartree energ DENC = -2872.93757954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29529728
PAW double counting = 5677.72912383 -5616.24942658
entropy T*S EENTRO = 0.02693626
eigenvalues EBANDS = -559.50766558
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35813555 eV
energy without entropy = -90.38507181 energy(sigma->0) = -90.36711431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1710519E-03 (-0.1980856E-05)
number of electron 50.0000049 magnetization
augmentation part 2.0368510 magnetization
Broyden mixing:
rms(total) = 0.50774E-03 rms(broyden)= 0.50742E-03
rms(prec ) = 0.71826E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9538
7.2805 3.9689 2.5188 2.5188 1.3007 1.3007 1.4574 0.9881 0.9881 1.0810
1.0810 0.8933 0.9876 0.9876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.65002759
-Hartree energ DENC = -2872.92516895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29443218
PAW double counting = 5677.64777009 -5616.16792530
entropy T*S EENTRO = 0.02692871
eigenvalues EBANDS = -559.51952213
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35830661 eV
energy without entropy = -90.38523531 energy(sigma->0) = -90.36728284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.7008275E-04 (-0.1925326E-05)
number of electron 50.0000049 magnetization
augmentation part 2.0367446 magnetization
Broyden mixing:
rms(total) = 0.70306E-03 rms(broyden)= 0.70277E-03
rms(prec ) = 0.89651E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9528
7.4849 4.2782 2.6872 2.5550 1.5479 1.0717 1.0717 1.3259 1.3259 1.0025
1.0025 1.0585 1.0585 0.9109 0.9109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.65002759
-Hartree energ DENC = -2872.93286726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29508705
PAW double counting = 5677.44621816 -5615.96646243
entropy T*S EENTRO = 0.02693565
eigenvalues EBANDS = -559.51246665
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35837669 eV
energy without entropy = -90.38531234 energy(sigma->0) = -90.36735524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 482
total energy-change (2. order) :-0.2475756E-04 (-0.5673615E-06)
number of electron 50.0000049 magnetization
augmentation part 2.0367430 magnetization
Broyden mixing:
rms(total) = 0.29276E-03 rms(broyden)= 0.29262E-03
rms(prec ) = 0.38443E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9402
7.6958 4.4975 2.5848 2.5848 1.8784 1.1647 1.1647 1.0033 1.0033 1.2294
1.2294 1.1299 0.9468 0.9468 0.9920 0.9920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.65002759
-Hartree energ DENC = -2872.92643407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29500218
PAW double counting = 5677.25596400 -5615.77617006
entropy T*S EENTRO = 0.02693889
eigenvalues EBANDS = -559.51888117
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35840145 eV
energy without entropy = -90.38534033 energy(sigma->0) = -90.36738108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.1195437E-04 (-0.6174620E-06)
number of electron 50.0000049 magnetization
augmentation part 2.0368021 magnetization
Broyden mixing:
rms(total) = 0.23132E-03 rms(broyden)= 0.23100E-03
rms(prec ) = 0.29916E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9518
7.7624 4.7994 2.7573 2.3825 2.3825 1.0775 1.0775 1.4553 1.2607 1.2607
1.0015 1.0015 1.0577 1.0577 0.9268 0.9594 0.9594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.65002759
-Hartree energ DENC = -2872.92024102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29481806
PAW double counting = 5677.22478311 -5615.74497268
entropy T*S EENTRO = 0.02693744
eigenvalues EBANDS = -559.52491710
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35841340 eV
energy without entropy = -90.38535084 energy(sigma->0) = -90.36739255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) :-0.1023334E-04 (-0.1724956E-06)
number of electron 50.0000049 magnetization
augmentation part 2.0367913 magnetization
Broyden mixing:
rms(total) = 0.12464E-03 rms(broyden)= 0.12463E-03
rms(prec ) = 0.16212E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9480
7.8239 4.9061 3.0142 2.3499 2.3499 1.8661 1.1459 1.1459 1.2835 1.2835
1.0016 1.0016 1.0925 1.0925 0.9616 0.9616 0.8917 0.8917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.65002759
-Hartree energ DENC = -2872.92575684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29522625
PAW double counting = 5677.22010430 -5615.74036030
entropy T*S EENTRO = 0.02693735
eigenvalues EBANDS = -559.51975319
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35842363 eV
energy without entropy = -90.38536098 energy(sigma->0) = -90.36740275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1684042E-05 (-0.1283662E-06)
number of electron 50.0000049 magnetization
augmentation part 2.0367913 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.65002759
-Hartree energ DENC = -2872.92645162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29519393
PAW double counting = 5677.19026624 -5615.71051312
entropy T*S EENTRO = 0.02693613
eigenvalues EBANDS = -559.51903566
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35842532 eV
energy without entropy = -90.38536144 energy(sigma->0) = -90.36740403
--------------------------------------------------------------------------------------------------------
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 -79.7315 2 -79.5593 3 -79.6642 4 -79.4776 5 -93.1643
6 -93.0437 7 -92.9340 8 -92.6741 9 -39.7165 10 -39.6728
11 -39.6470 12 -39.6337 13 -39.5800 14 -39.4734 15 -39.6419
16 -39.5065 17 -39.4819 18 -43.8201
E-fermi : -5.7628 XC(G=0): -2.6632 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1711 2.00000
2 -23.8927 2.00000
3 -23.5829 2.00000
4 -23.3239 2.00000
5 -14.0688 2.00000
6 -13.2303 2.00000
7 -12.4247 2.00000
8 -11.3763 2.00000
9 -10.4492 2.00000
10 -9.9241 2.00000
11 -9.4354 2.00000
12 -9.2361 2.00000
13 -8.9701 2.00000
14 -8.7477 2.00000
15 -8.2261 2.00000
16 -8.0642 2.00000
17 -7.8329 2.00000
18 -7.4364 2.00000
19 -7.1996 2.00000
20 -6.9490 2.00000
21 -6.6459 2.00000
22 -6.3821 2.00011
23 -6.2501 2.00306
24 -6.0234 2.06922
25 -5.9016 1.91558
26 -0.0559 0.00000
27 0.1988 0.00000
28 0.5110 0.00000
29 0.6311 0.00000
30 0.7908 0.00000
31 1.1654 0.00000
32 1.4491 0.00000
33 1.4794 0.00000
34 1.6314 0.00000
35 1.6494 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1716 2.00000
2 -23.8931 2.00000
3 -23.5835 2.00000
4 -23.3244 2.00000
5 -14.0690 2.00000
6 -13.2307 2.00000
7 -12.4252 2.00000
8 -11.3768 2.00000
9 -10.4480 2.00000
10 -9.9255 2.00000
11 -9.4373 2.00000
12 -9.2360 2.00000
13 -8.9691 2.00000
14 -8.7486 2.00000
15 -8.2267 2.00000
16 -8.0646 2.00000
17 -7.8335 2.00000
18 -7.4365 2.00000
19 -7.2011 2.00000
20 -6.9509 2.00000
21 -6.6465 2.00000
22 -6.3829 2.00011
23 -6.2512 2.00299
24 -6.0189 2.07002
25 -5.9083 1.93831
26 0.0983 0.00000
27 0.2502 0.00000
28 0.4824 0.00000
29 0.5933 0.00000
30 0.7451 0.00000
31 0.9552 0.00000
32 1.3028 0.00000
33 1.4403 0.00000
34 1.6569 0.00000
35 1.7219 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1716 2.00000
2 -23.8931 2.00000
3 -23.5834 2.00000
4 -23.3244 2.00000
5 -14.0686 2.00000
6 -13.2306 2.00000
7 -12.4263 2.00000
8 -11.3773 2.00000
9 -10.4457 2.00000
10 -9.9251 2.00000
11 -9.4382 2.00000
12 -9.2398 2.00000
13 -8.9687 2.00000
14 -8.7453 2.00000
15 -8.2272 2.00000
16 -8.0660 2.00000
17 -7.8350 2.00000
18 -7.4361 2.00000
19 -7.1997 2.00000
20 -6.9532 2.00000
21 -6.6454 2.00000
22 -6.3830 2.00011
23 -6.2480 2.00320
24 -6.0227 2.06937
25 -5.9018 1.91620
26 -0.0060 0.00000
27 0.2391 0.00000
28 0.4666 0.00000
29 0.6418 0.00000
30 0.9223 0.00000
31 1.0209 0.00000
32 1.1317 0.00000
33 1.5534 0.00000
34 1.6481 0.00000
35 1.6942 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1718 2.00000
2 -23.8931 2.00000
3 -23.5834 2.00000
4 -23.3243 2.00000
5 -14.0690 2.00000
6 -13.2304 2.00000
7 -12.4253 2.00000
8 -11.3769 2.00000
9 -10.4491 2.00000
10 -9.9246 2.00000
11 -9.4362 2.00000
12 -9.2371 2.00000
13 -8.9690 2.00000
14 -8.7496 2.00000
15 -8.2242 2.00000
16 -8.0671 2.00000
17 -7.8334 2.00000
18 -7.4365 2.00000
19 -7.2020 2.00000
20 -6.9491 2.00000
21 -6.6455 2.00000
22 -6.3828 2.00011
23 -6.2510 2.00300
24 -6.0247 2.06895
25 -5.9026 1.91915
26 0.0053 0.00000
27 0.2201 0.00000
28 0.4969 0.00000
29 0.6702 0.00000
30 0.7313 0.00000
31 1.1159 0.00000
32 1.2699 0.00000
33 1.5237 0.00000
34 1.5313 0.00000
35 1.7094 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1715 2.00000
2 -23.8931 2.00000
3 -23.5834 2.00000
4 -23.3244 2.00000
5 -14.0686 2.00000
6 -13.2305 2.00000
7 -12.4263 2.00000
8 -11.3774 2.00000
9 -10.4442 2.00000
10 -9.9260 2.00000
11 -9.4396 2.00000
12 -9.2391 2.00000
13 -8.9672 2.00000
14 -8.7457 2.00000
15 -8.2273 2.00000
16 -8.0662 2.00000
17 -7.8351 2.00000
18 -7.4357 2.00000
19 -7.2001 2.00000
20 -6.9545 2.00000
21 -6.6451 2.00000
22 -6.3828 2.00011
23 -6.2480 2.00320
24 -6.0176 2.07021
25 -5.9077 1.93624
26 0.1279 0.00000
27 0.2804 0.00000
28 0.5150 0.00000
29 0.5797 0.00000
30 0.8036 0.00000
31 1.0075 0.00000
32 1.1985 0.00000
33 1.3473 0.00000
34 1.4522 0.00000
35 1.6802 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1715 2.00000
2 -23.8930 2.00000
3 -23.5835 2.00000
4 -23.3245 2.00000
5 -14.0687 2.00000
6 -13.2303 2.00000
7 -12.4265 2.00000
8 -11.3773 2.00000
9 -10.4452 2.00000
10 -9.9252 2.00000
11 -9.4386 2.00000
12 -9.2402 2.00000
13 -8.9668 2.00000
14 -8.7466 2.00000
15 -8.2246 2.00000
16 -8.0685 2.00000
17 -7.8349 2.00000
18 -7.4358 2.00000
19 -7.2012 2.00000
20 -6.9525 2.00000
21 -6.6443 2.00000
22 -6.3831 2.00010
23 -6.2480 2.00320
24 -6.0232 2.06926
25 -5.9019 1.91668
26 0.0146 0.00000
27 0.2579 0.00000
28 0.5108 0.00000
29 0.6563 0.00000
30 0.8628 0.00000
31 1.0481 0.00000
32 1.2606 0.00000
33 1.3740 0.00000
34 1.5415 0.00000
35 1.6136 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1715 2.00000
2 -23.8931 2.00000
3 -23.5834 2.00000
4 -23.3244 2.00000
5 -14.0691 2.00000
6 -13.2304 2.00000
7 -12.4254 2.00000
8 -11.3769 2.00000
9 -10.4476 2.00000
10 -9.9256 2.00000
11 -9.4376 2.00000
12 -9.2364 2.00000
13 -8.9676 2.00000
14 -8.7497 2.00000
15 -8.2242 2.00000
16 -8.0673 2.00000
17 -7.8333 2.00000
18 -7.4360 2.00000
19 -7.2026 2.00000
20 -6.9503 2.00000
21 -6.6455 2.00000
22 -6.3829 2.00011
23 -6.2511 2.00300
24 -6.0192 2.06997
25 -5.9087 1.93957
26 0.1056 0.00000
27 0.2753 0.00000
28 0.5289 0.00000
29 0.6362 0.00000
30 0.7945 0.00000
31 1.0038 0.00000
32 1.2341 0.00000
33 1.3976 0.00000
34 1.4957 0.00000
35 1.6522 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1712 2.00000
2 -23.8926 2.00000
3 -23.5830 2.00000
4 -23.3240 2.00000
5 -14.0685 2.00000
6 -13.2300 2.00000
7 -12.4263 2.00000
8 -11.3771 2.00000
9 -10.4435 2.00000
10 -9.9258 2.00000
11 -9.4397 2.00000
12 -9.2392 2.00000
13 -8.9653 2.00000
14 -8.7465 2.00000
15 -8.2242 2.00000
16 -8.0683 2.00000
17 -7.8345 2.00000
18 -7.4344 2.00000
19 -7.2012 2.00000
20 -6.9534 2.00000
21 -6.6437 2.00000
22 -6.3825 2.00011
23 -6.2475 2.00323
24 -6.0174 2.07024
25 -5.9074 1.93530
26 0.1306 0.00000
27 0.2935 0.00000
28 0.5301 0.00000
29 0.5944 0.00000
30 0.8955 0.00000
31 1.0935 0.00000
32 1.2377 0.00000
33 1.3450 0.00000
34 1.3763 0.00000
35 1.6933 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
13.688 -16.773 -0.034 -0.015 0.006 0.043 0.019 -0.008
-16.773 20.582 0.043 0.019 -0.008 -0.054 -0.024 0.010
-0.034 0.043 -10.258 0.026 -0.049 12.673 -0.035 0.065
-0.015 0.019 0.026 -10.267 0.067 -0.035 12.684 -0.090
0.006 -0.008 -0.049 0.067 -10.341 0.065 -0.090 12.783
0.043 -0.054 12.673 -0.035 0.065 -15.575 0.046 -0.088
0.019 -0.024 -0.035 12.684 -0.090 0.046 -15.590 0.121
-0.008 0.010 0.065 -0.090 12.783 -0.088 0.121 -15.723
total augmentation occupancy for first ion, spin component: 1
3.028 0.583 0.118 0.051 -0.023 0.047 0.021 -0.009
0.583 0.140 0.109 0.048 -0.021 0.021 0.009 -0.004
0.118 0.109 2.287 -0.053 0.098 0.287 -0.035 0.066
0.051 0.048 -0.053 2.310 -0.138 -0.035 0.299 -0.092
-0.023 -0.021 0.098 -0.138 2.452 0.066 -0.093 0.398
0.047 0.021 0.287 -0.035 0.066 0.041 -0.010 0.019
0.021 0.009 -0.035 0.299 -0.093 -0.010 0.045 -0.026
-0.009 -0.004 0.066 -0.092 0.398 0.019 -0.026 0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -86.03611 974.59556 11.08852 5.15820 -152.89713 -635.49812
Hartree 672.92668 1400.62256 799.36988 5.92409 -78.45323 -466.15989
E(xc) -204.12786 -203.37633 -204.25980 -0.04795 -0.24989 -0.32108
Local -1169.92964 -2926.11446 -1402.39877 -18.23288 219.08163 1092.81697
n-local 16.31024 16.90049 16.29316 -0.56970 -0.09467 0.75523
augment 7.49930 6.28339 7.87919 0.56160 0.66133 0.13644
Kinetic 752.58953 719.91766 761.10045 6.70448 12.14603 8.20042
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2347969 -3.6380781 -3.3943079 -0.5021642 0.1940760 -0.0700289
in kB -5.1827183 -5.8288462 -5.4382832 -0.8045561 0.3109442 -0.1121987
external PRESSURE = -5.4832826 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
-----------------------------------------------------------------------------------------------
-.437E+02 0.167E+03 0.542E+02 0.464E+02 -.181E+03 -.603E+02 -.257E+01 0.138E+02 0.600E+01 -.121E-03 -.399E-03 -.172E-03
-.154E+02 -.415E+02 0.132E+03 -.203E+01 0.384E+02 -.141E+03 0.176E+02 0.313E+01 0.926E+01 -.104E-03 0.644E-04 -.593E-04
0.460E+02 0.838E+02 -.166E+03 -.388E+02 -.922E+02 0.183E+03 -.720E+01 0.787E+01 -.174E+02 -.179E-03 0.744E-06 -.116E-04
-.292E+01 -.147E+03 0.367E+01 0.394E+02 0.139E+03 -.106E+02 -.368E+02 0.765E+01 0.715E+01 -.893E-04 0.609E-04 0.215E-03
0.101E+03 0.145E+03 0.704E-01 -.104E+03 -.147E+03 -.107E+01 0.239E+01 0.262E+01 0.117E+01 0.546E-03 -.197E-03 -.605E-03
-.159E+03 0.630E+02 0.356E+02 0.163E+03 -.633E+02 -.361E+02 -.419E+01 0.496E+00 0.441E+00 -.553E-03 -.653E-03 0.269E-03
0.998E+02 -.611E+02 -.134E+03 -.102E+03 0.631E+02 0.137E+03 0.195E+01 -.144E+01 -.281E+01 -.722E-04 0.172E-03 0.254E-04
-.534E+02 -.142E+03 0.498E+02 0.540E+02 0.146E+03 -.503E+02 -.419E+00 -.334E+01 0.662E+00 -.311E-04 0.189E-03 -.155E-04
0.535E+01 0.453E+02 -.208E+02 -.511E+01 -.480E+02 0.222E+02 -.247E+00 0.284E+01 -.141E+01 -.129E-04 -.585E-05 -.403E-04
0.445E+02 0.153E+02 0.273E+02 -.470E+02 -.152E+02 -.292E+02 0.247E+01 -.113E+00 0.194E+01 0.175E-04 -.374E-04 0.111E-04
-.306E+02 0.271E+02 0.367E+02 0.319E+02 -.289E+02 -.393E+02 -.133E+01 0.161E+01 0.249E+01 -.328E-05 -.629E-04 0.652E-05
-.458E+02 0.993E+00 -.264E+02 0.480E+02 -.449E+00 0.288E+02 -.216E+01 -.553E+00 -.224E+01 0.140E-04 -.454E-04 0.493E-05
0.495E+02 -.906E+01 -.128E+02 -.527E+02 0.928E+01 0.128E+02 0.311E+01 -.297E+00 0.361E-01 0.210E-04 -.105E-04 0.762E-06
-.698E+01 -.166E+02 -.473E+02 0.831E+01 0.174E+02 0.504E+02 -.132E+01 -.821E+00 -.286E+01 -.232E-04 0.509E-06 -.225E-04
0.246E+02 -.303E+02 0.219E+02 -.273E+02 0.317E+02 -.227E+02 0.272E+01 -.134E+01 0.758E+00 0.130E-04 0.407E-04 0.104E-04
-.295E+02 -.184E+02 0.301E+02 0.314E+02 0.189E+02 -.321E+02 -.207E+01 -.533E+00 0.212E+01 -.136E-04 0.368E-04 0.278E-05
-.249E+02 -.285E+02 -.228E+02 0.258E+02 0.294E+02 0.251E+02 -.102E+01 -.114E+01 -.256E+01 -.215E-04 0.438E-04 -.159E-04
0.649E+02 -.771E+02 0.334E+02 -.698E+02 0.825E+02 -.364E+02 0.504E+01 -.559E+01 0.309E+01 0.307E-04 -.383E-05 0.318E-04
-----------------------------------------------------------------------------------------------
0.241E+02 -.249E+02 -.588E+01 0.142E-13 0.114E-12 0.142E-13 -.241E+02 0.249E+02 0.589E+01 -.582E-03 -.806E-03 -.364E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.60212 2.56443 4.92615 0.071303 -0.045900 -0.021643
5.24559 4.91054 3.76696 0.147607 0.077389 -0.009192
3.11209 3.50450 6.99311 0.036577 -0.456495 -0.312923
3.26254 6.05588 6.08756 -0.318651 -0.083332 0.224721
3.25573 2.34156 5.82580 -0.089146 0.180555 0.167401
5.81578 3.47824 4.32270 0.001660 0.176572 0.006592
2.63714 5.04380 7.27222 0.129477 0.597630 -0.295177
5.54619 6.53548 3.67646 0.143090 0.052994 0.188977
3.36732 1.01310 6.49091 -0.004015 0.101122 0.022138
2.07890 2.39640 4.91218 -0.025582 0.001672 0.027979
6.41827 2.74071 3.19562 0.038041 -0.149921 -0.157645
6.82917 3.73903 5.37843 0.034240 -0.009167 0.131046
1.15225 5.18460 7.25016 -0.024450 -0.084166 0.033799
3.22525 5.41290 8.57455 0.006663 0.006583 0.176587
4.25715 7.18412 3.31618 0.016460 0.094207 -0.027162
6.58036 6.79821 2.61217 -0.178030 -0.049763 0.101312
6.07878 7.10695 4.97521 -0.148972 -0.211510 -0.285644
2.63623 6.71475 5.73422 0.163726 -0.198470 0.028835
-----------------------------------------------------------------------------------
total drift: -0.000655 -0.001042 0.011484
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3584253182 eV
energy without entropy= -90.3853614439 energy(sigma->0) = -90.36740403
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.984 0.004 4.222
2 1.236 2.968 0.005 4.209
3 1.237 2.971 0.005 4.213
4 1.245 2.936 0.010 4.191
5 0.670 0.953 0.304 1.927
6 0.671 0.966 0.314 1.950
7 0.675 0.960 0.296 1.931
8 0.685 0.964 0.197 1.847
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.153
11 0.154 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.154 0.001 0.000 0.155
15 0.151 0.001 0.000 0.152
16 0.149 0.001 0.000 0.150
17 0.148 0.001 0.000 0.148
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.71 1.14 26.02
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): 163.875
User time (sec): 162.479
System time (sec): 1.396
Elapsed time (sec): 164.154
Maximum memory used (kb): 885712.
Average memory used (kb): N/A
Minor page faults: 190404
Major page faults: 0
Voluntary context switches: 6240