iterations/neb0_image06_iter42_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 22:25:45
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 0.469 0.225 0.482- 5 1.63 6 1.63
2 0.538 0.469 0.404- 6 1.63 8 1.64
3 0.333 0.363 0.666- 7 1.61 5 1.64
4 0.365 0.595 0.557- 7 1.64 8 1.73
5 0.332 0.230 0.571- 9 1.47 10 1.47 1 1.63 3 1.64
6 0.595 0.321 0.441- 11 1.48 12 1.48 2 1.63 1 1.63
7 0.294 0.518 0.683- 14 1.49 13 1.50 3 1.61 4 1.64
8 0.497 0.622 0.448- 17 1.49 16 1.51 2 1.64 4 1.73
9 0.329 0.113 0.660- 5 1.47
10 0.216 0.235 0.480- 5 1.47
11 0.661 0.253 0.328- 6 1.48
12 0.691 0.333 0.552- 6 1.48
13 0.144 0.530 0.691- 7 1.50
14 0.344 0.566 0.816- 7 1.49
15 0.359 0.788 0.425- 18 0.75
16 0.512 0.682 0.311- 8 1.51
17 0.596 0.686 0.538- 8 1.49
18 0.333 0.743 0.479- 15 0.75
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)
0.469469060 0.224679980 0.482402470
0.538016160 0.468819990 0.403612560
0.333179640 0.363223210 0.665766540
0.365453920 0.594555460 0.556722170
0.332261640 0.229938140 0.570627490
0.594757060 0.320711070 0.440780650
0.293942520 0.518374070 0.683372790
0.496763200 0.621606030 0.447838020
0.329435430 0.113420340 0.659572020
0.215768890 0.234932840 0.480334860
0.661422700 0.253437560 0.327606190
0.691017400 0.333091000 0.552139730
0.144353150 0.530435520 0.691466130
0.343625520 0.566164440 0.815921090
0.359113570 0.787906810 0.424512220
0.511987520 0.682353510 0.310845160
0.596440820 0.685780320 0.538393910
0.333077950 0.743087680 0.479143970
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)
0.46946906 0.22467998 0.48240247
0.53801616 0.46881999 0.40361256
0.33317964 0.36322321 0.66576654
0.36545392 0.59455546 0.55672217
0.33226164 0.22993814 0.57062749
0.59475706 0.32071107 0.44078065
0.29394252 0.51837407 0.68337279
0.49676320 0.62160603 0.44783802
0.32943543 0.11342034 0.65957202
0.21576889 0.23493284 0.48033486
0.66142270 0.25343756 0.32760619
0.69101740 0.33309100 0.55213973
0.14435315 0.53043552 0.69146613
0.34362552 0.56616444 0.81592109
0.35911357 0.78790681 0.42451222
0.51198752 0.68235351 0.31084516
0.59644082 0.68578032 0.53839391
0.33307795 0.74308768 0.47914397
position of ions in cartesian coordinates (Angst):
4.69469060 2.24679980 4.82402470
5.38016160 4.68819990 4.03612560
3.33179640 3.63223210 6.65766540
3.65453920 5.94555460 5.56722170
3.32261640 2.29938140 5.70627490
5.94757060 3.20711070 4.40780650
2.93942520 5.18374070 6.83372790
4.96763200 6.21606030 4.47838020
3.29435430 1.13420340 6.59572020
2.15768890 2.34932840 4.80334860
6.61422700 2.53437560 3.27606190
6.91017400 3.33091000 5.52139730
1.44353150 5.30435520 6.91466130
3.43625520 5.66164440 8.15921090
3.59113570 7.87906810 4.24512220
5.11987520 6.82353510 3.10845160
5.96440820 6.85780320 5.38393910
3.33077950 7.43087680 4.79143970
--------------------------------------------------------------------------------------------------------
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 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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 1334
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3772411E+03 (-0.1432785E+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 = 1170.77042908
-Hartree energ DENC = -2957.60000272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.76126095
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00457828
eigenvalues EBANDS = -269.41084499
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 377.24108203 eV
energy without entropy = 377.24566031 energy(sigma->0) = 377.24260812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3724836E+03 (-0.3592290E+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 = 1170.77042908
-Hartree energ DENC = -2957.60000272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.76126095
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00539143
eigenvalues EBANDS = -641.90441070
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.75748603 eV
energy without entropy = 4.75209460 energy(sigma->0) = 4.75568889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1004125E+03 (-0.1000784E+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 = 1170.77042908
-Hartree energ DENC = -2957.60000272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.76126095
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01685484
eigenvalues EBANDS = -742.32834866
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.65498852 eV
energy without entropy = -95.67184336 energy(sigma->0) = -95.66060680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4426930E+01 (-0.4415348E+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 = 1170.77042908
-Hartree energ DENC = -2957.60000272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.76126095
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01982183
eigenvalues EBANDS = -746.75824595
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.08191882 eV
energy without entropy = -100.10174065 energy(sigma->0) = -100.08852610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8515983E-01 (-0.8513310E-01)
number of electron 49.9999885 magnetization
augmentation part 2.7133396 magnetization
Broyden mixing:
rms(total) = 0.22899E+01 rms(broyden)= 0.22890E+01
rms(prec ) = 0.27946E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.77042908
-Hartree energ DENC = -2957.60000272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.76126095
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01946991
eigenvalues EBANDS = -746.84305386
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.16707865 eV
energy without entropy = -100.18654856 energy(sigma->0) = -100.17356862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) : 0.8781356E+01 (-0.3066704E+01)
number of electron 49.9999902 magnetization
augmentation part 2.1486323 magnetization
Broyden mixing:
rms(total) = 0.11911E+01 rms(broyden)= 0.11908E+01
rms(prec ) = 0.13254E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2008
1.2008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.77042908
-Hartree energ DENC = -3061.10397191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.52019464
PAW double counting = 3172.82438216 -3111.23191391
entropy T*S EENTRO = 0.02705658
eigenvalues EBANDS = -639.82705098
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.38572314 eV
energy without entropy = -91.41277972 energy(sigma->0) = -91.39474200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8913746E+00 (-0.1740163E+00)
number of electron 49.9999905 magnetization
augmentation part 2.0581451 magnetization
Broyden mixing:
rms(total) = 0.48197E+00 rms(broyden)= 0.48189E+00
rms(prec ) = 0.58744E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2789
1.1081 1.4497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.77042908
-Hartree energ DENC = -3089.21628700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.71481840
PAW double counting = 4916.52233656 -4855.07331869
entropy T*S EENTRO = 0.03378252
eigenvalues EBANDS = -612.88126063
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49434856 eV
energy without entropy = -90.52813108 energy(sigma->0) = -90.50560940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3876048E+00 (-0.5324853E-01)
number of electron 49.9999904 magnetization
augmentation part 2.0755885 magnetization
Broyden mixing:
rms(total) = 0.16803E+00 rms(broyden)= 0.16800E+00
rms(prec ) = 0.23012E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4614
2.1578 1.1131 1.1131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.77042908
-Hartree energ DENC = -3105.85950337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00118220
PAW double counting = 5690.26991145 -5628.83333351
entropy T*S EENTRO = 0.03081613
eigenvalues EBANDS = -597.12139693
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10674376 eV
energy without entropy = -90.13755989 energy(sigma->0) = -90.11701580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9095341E-01 (-0.1304512E-01)
number of electron 49.9999904 magnetization
augmentation part 2.0780401 magnetization
Broyden mixing:
rms(total) = 0.46641E-01 rms(broyden)= 0.46616E-01
rms(prec ) = 0.90681E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4506
2.2985 1.0856 1.0856 1.3326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.77042908
-Hartree energ DENC = -3121.93687484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96904382
PAW double counting = 5984.73833471 -5923.35208355
entropy T*S EENTRO = 0.02787544
eigenvalues EBANDS = -581.86766620
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.01579035 eV
energy without entropy = -90.04366579 energy(sigma->0) = -90.02508216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.9149246E-02 (-0.2601024E-02)
number of electron 49.9999904 magnetization
augmentation part 2.0722226 magnetization
Broyden mixing:
rms(total) = 0.31021E-01 rms(broyden)= 0.31012E-01
rms(prec ) = 0.62850E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5153
2.1305 2.1305 0.9703 1.1726 1.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.77042908
-Hartree energ DENC = -3128.60657374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.23872235
PAW double counting = 6001.23056832 -5939.85340743
entropy T*S EENTRO = 0.03008361
eigenvalues EBANDS = -575.45161448
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00664110 eV
energy without entropy = -90.03672471 energy(sigma->0) = -90.01666897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3032713E-02 (-0.2127477E-02)
number of electron 49.9999904 magnetization
augmentation part 2.0773084 magnetization
Broyden mixing:
rms(total) = 0.25158E-01 rms(broyden)= 0.25126E-01
rms(prec ) = 0.45280E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4314
2.3750 2.1517 1.0527 1.0527 0.9782 0.9782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.77042908
-Hartree energ DENC = -3132.77960042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.30009758
PAW double counting = 5950.15184122 -5888.74356787
entropy T*S EENTRO = 0.03311699
eigenvalues EBANDS = -571.37714158
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00967381 eV
energy without entropy = -90.04279080 energy(sigma->0) = -90.02071281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.4017817E-05 (-0.5555738E-03)
number of electron 49.9999904 magnetization
augmentation part 2.0723701 magnetization
Broyden mixing:
rms(total) = 0.14866E-01 rms(broyden)= 0.14856E-01
rms(prec ) = 0.30520E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4801
2.5930 2.5930 1.1738 1.1738 0.9436 0.9416 0.9416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.77042908
-Hartree energ DENC = -3135.07071210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.38268396
PAW double counting = 5961.58397989 -5900.18124057
entropy T*S EENTRO = 0.03216966
eigenvalues EBANDS = -569.16213895
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00967783 eV
energy without entropy = -90.04184749 energy(sigma->0) = -90.02040105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 597
total energy-change (2. order) :-0.3840630E-02 (-0.4967094E-03)
number of electron 49.9999904 magnetization
augmentation part 2.0760190 magnetization
Broyden mixing:
rms(total) = 0.12884E-01 rms(broyden)= 0.12879E-01
rms(prec ) = 0.21369E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5798
3.1390 2.5787 1.9406 1.1344 1.1344 0.9122 0.8996 0.8996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.77042908
-Hartree energ DENC = -3136.57479992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.36717190
PAW double counting = 5927.90781810 -5866.48150674
entropy T*S EENTRO = 0.03224221
eigenvalues EBANDS = -567.67002428
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.01351846 eV
energy without entropy = -90.04576067 energy(sigma->0) = -90.02426586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) :-0.3565813E-02 (-0.2448646E-03)
number of electron 49.9999904 magnetization
augmentation part 2.0731203 magnetization
Broyden mixing:
rms(total) = 0.98801E-02 rms(broyden)= 0.98719E-02
rms(prec ) = 0.14804E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6350
3.9997 2.5976 1.9730 0.9259 1.0355 1.0913 1.0913 1.0004 1.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.77042908
-Hartree energ DENC = -3138.71011549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.42375925
PAW double counting = 5939.63779236 -5878.21410687
entropy T*S EENTRO = 0.03177213
eigenvalues EBANDS = -565.59176592
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.01708427 eV
energy without entropy = -90.04885640 energy(sigma->0) = -90.02767498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.2793840E-02 (-0.1329954E-03)
number of electron 49.9999904 magnetization
augmentation part 2.0728211 magnetization
Broyden mixing:
rms(total) = 0.32762E-02 rms(broyden)= 0.32685E-02
rms(prec ) = 0.60704E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7103
4.8186 2.6818 2.1034 1.0504 1.0504 1.3442 1.0786 1.0786 1.0382 0.8587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.77042908
-Hartree energ DENC = -3139.15200746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.41983396
PAW double counting = 5941.32653457 -5879.90521230
entropy T*S EENTRO = 0.03254295
eigenvalues EBANDS = -565.14715012
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.01987811 eV
energy without entropy = -90.05242106 energy(sigma->0) = -90.03072576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1953174E-02 (-0.4262538E-04)
number of electron 49.9999904 magnetization
augmentation part 2.0732172 magnetization
Broyden mixing:
rms(total) = 0.29218E-02 rms(broyden)= 0.29204E-02
rms(prec ) = 0.44123E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7609
5.5733 2.5955 2.5955 1.0498 1.0498 1.3176 1.3176 1.0305 1.0305 1.0016
0.8077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.77042908
-Hartree energ DENC = -3139.35077941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.41519574
PAW double counting = 5940.19554334 -5878.77298082
entropy T*S EENTRO = 0.03243961
eigenvalues EBANDS = -564.94683002
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02183129 eV
energy without entropy = -90.05427089 energy(sigma->0) = -90.03264449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.1242222E-02 (-0.1447826E-04)
number of electron 49.9999904 magnetization
augmentation part 2.0730038 magnetization
Broyden mixing:
rms(total) = 0.18134E-02 rms(broyden)= 0.18129E-02
rms(prec ) = 0.26793E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9083
6.7483 2.9778 2.3032 2.3032 1.0440 1.0440 1.0591 1.0591 1.3068 1.1903
0.9963 0.8681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.77042908
-Hartree energ DENC = -3139.51939917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.42025643
PAW double counting = 5944.34558781 -5882.92506049
entropy T*S EENTRO = 0.03237592
eigenvalues EBANDS = -564.78241428
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02307351 eV
energy without entropy = -90.05544943 energy(sigma->0) = -90.03386548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.7169526E-03 (-0.9309794E-05)
number of electron 49.9999904 magnetization
augmentation part 2.0733309 magnetization
Broyden mixing:
rms(total) = 0.69773E-03 rms(broyden)= 0.69691E-03
rms(prec ) = 0.11103E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8964
7.0687 3.4130 2.5588 2.0892 1.5319 1.0447 1.0447 1.0820 1.0820 1.0157
1.0157 0.9320 0.7748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.77042908
-Hartree energ DENC = -3139.38127041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.41007715
PAW double counting = 5942.06279024 -5880.64149259
entropy T*S EENTRO = 0.03237759
eigenvalues EBANDS = -564.91185272
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02379046 eV
energy without entropy = -90.05616805 energy(sigma->0) = -90.03458299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1642942E-03 (-0.7884238E-06)
number of electron 49.9999904 magnetization
augmentation part 2.0733137 magnetization
Broyden mixing:
rms(total) = 0.60184E-03 rms(broyden)= 0.60181E-03
rms(prec ) = 0.86473E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9652
7.5616 3.8688 2.6419 2.1312 1.0493 1.0493 1.5269 1.4036 1.4036 1.0595
1.0595 0.9390 0.9097 0.9097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.77042908
-Hartree energ DENC = -3139.40326739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.41139851
PAW double counting = 5942.94157646 -5881.52057805
entropy T*S EENTRO = 0.03237278
eigenvalues EBANDS = -564.89103734
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02395476 eV
energy without entropy = -90.05632754 energy(sigma->0) = -90.03474568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 494
total energy-change (2. order) :-0.1351780E-03 (-0.2055652E-05)
number of electron 49.9999904 magnetization
augmentation part 2.0732628 magnetization
Broyden mixing:
rms(total) = 0.33657E-03 rms(broyden)= 0.33596E-03
rms(prec ) = 0.45917E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9208
7.5836 4.1516 2.6023 2.2866 1.6377 1.6377 1.0429 1.0429 1.0866 1.0866
1.0836 0.9576 0.8466 0.8832 0.8832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.77042908
-Hartree energ DENC = -3139.39322729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.41128120
PAW double counting = 5942.98967482 -5881.56869250
entropy T*S EENTRO = 0.03241108
eigenvalues EBANDS = -564.90111752
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02408993 eV
energy without entropy = -90.05650102 energy(sigma->0) = -90.03489363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1913218E-04 (-0.4404512E-06)
number of electron 49.9999904 magnetization
augmentation part 2.0733114 magnetization
Broyden mixing:
rms(total) = 0.44353E-03 rms(broyden)= 0.44339E-03
rms(prec ) = 0.56420E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9042
7.7235 4.3140 2.5327 2.5327 1.7768 1.0353 1.0353 1.3981 1.0386 1.0386
1.0554 1.0554 1.1319 0.9680 0.9680 0.8626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.77042908
-Hartree energ DENC = -3139.38381259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.41077770
PAW double counting = 5942.78263544 -5881.36154895
entropy T*S EENTRO = 0.03242034
eigenvalues EBANDS = -564.91016128
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02410907 eV
energy without entropy = -90.05652940 energy(sigma->0) = -90.03491585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.1439832E-04 (-0.1974619E-06)
number of electron 49.9999904 magnetization
augmentation part 2.0732854 magnetization
Broyden mixing:
rms(total) = 0.26484E-03 rms(broyden)= 0.26476E-03
rms(prec ) = 0.34503E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9381
7.9043 4.7657 2.8432 2.6538 1.7901 1.5859 1.1645 1.1645 1.0330 1.0330
1.1622 1.1622 1.0157 1.0157 0.9174 0.8686 0.8686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.77042908
-Hartree energ DENC = -3139.38368954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.41085365
PAW double counting = 5942.72138291 -5881.30035305
entropy T*S EENTRO = 0.03241316
eigenvalues EBANDS = -564.91031088
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02412346 eV
energy without entropy = -90.05653663 energy(sigma->0) = -90.03492785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 422
total energy-change (2. order) :-0.1309917E-04 (-0.2511825E-06)
number of electron 49.9999904 magnetization
augmentation part 2.0732944 magnetization
Broyden mixing:
rms(total) = 0.13780E-03 rms(broyden)= 0.13757E-03
rms(prec ) = 0.17168E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9060
7.9453 4.9347 2.8673 2.6145 1.8498 1.8498 1.0494 1.0494 1.0522 1.0522
1.2054 1.2054 1.0545 1.0545 0.9257 0.8866 0.8866 0.8242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.77042908
-Hartree energ DENC = -3139.38042579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.41075561
PAW double counting = 5942.63508514 -5881.21401576
entropy T*S EENTRO = 0.03240313
eigenvalues EBANDS = -564.91351917
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02413656 eV
energy without entropy = -90.05653969 energy(sigma->0) = -90.03493761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2692428E-05 (-0.5282253E-07)
number of electron 49.9999904 magnetization
augmentation part 2.0732944 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.77042908
-Hartree energ DENC = -3139.38240131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.41086270
PAW double counting = 5942.70792881 -5881.28686752
entropy T*S EENTRO = 0.03240203
eigenvalues EBANDS = -564.91164425
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02413926 eV
energy without entropy = -90.05654129 energy(sigma->0) = -90.03493993
--------------------------------------------------------------------------------------------------------
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 -79.6251 2 -79.6348 3 -79.5546 4 -79.5317 5 -92.9754
6 -92.9930 7 -93.0099 8 -93.5381 9 -39.6368 10 -39.6769
11 -39.6787 12 -39.6288 13 -39.5140 14 -39.4775 15 -40.8189
16 -39.8494 17 -39.7141 18 -41.3748
E-fermi : -5.6935 XC(G=0): -2.5644 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3159 2.00000
2 -23.7593 2.00000
3 -23.6927 2.00000
4 -23.0880 2.00000
5 -14.3869 2.00000
6 -13.1580 2.00000
7 -13.0448 2.00000
8 -11.3198 2.00000
9 -10.6904 2.00000
10 -10.1093 2.00000
11 -9.5900 2.00000
12 -9.2392 2.00000
13 -9.2114 2.00000
14 -8.9766 2.00000
15 -8.4318 2.00000
16 -8.3841 2.00000
17 -8.0426 2.00000
18 -7.4577 2.00000
19 -7.3725 2.00000
20 -7.0249 2.00000
21 -6.8604 2.00000
22 -6.4311 2.00000
23 -6.0656 2.02445
24 -5.9542 2.06922
25 -5.8276 1.89836
26 -0.0898 0.00000
27 0.2143 0.00000
28 0.5038 0.00000
29 0.6776 0.00000
30 0.7262 0.00000
31 1.2711 0.00000
32 1.4098 0.00000
33 1.5596 0.00000
34 1.6209 0.00000
35 1.6847 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3163 2.00000
2 -23.7598 2.00000
3 -23.6932 2.00000
4 -23.0886 2.00000
5 -14.3871 2.00000
6 -13.1583 2.00000
7 -13.0451 2.00000
8 -11.3203 2.00000
9 -10.6905 2.00000
10 -10.1087 2.00000
11 -9.5912 2.00000
12 -9.2400 2.00000
13 -9.2121 2.00000
14 -8.9766 2.00000
15 -8.4316 2.00000
16 -8.3853 2.00000
17 -8.0430 2.00000
18 -7.4585 2.00000
19 -7.3735 2.00000
20 -7.0265 2.00000
21 -6.8615 2.00000
22 -6.4315 2.00000
23 -6.0647 2.02475
24 -5.9526 2.06953
25 -5.8340 1.92149
26 0.0042 0.00000
27 0.2867 0.00000
28 0.5130 0.00000
29 0.6468 0.00000
30 0.6916 0.00000
31 1.0301 0.00000
32 1.3454 0.00000
33 1.5103 0.00000
34 1.5717 0.00000
35 1.7530 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3162 2.00000
2 -23.7598 2.00000
3 -23.6934 2.00000
4 -23.0884 2.00000
5 -14.3858 2.00000
6 -13.1620 2.00000
7 -13.0452 2.00000
8 -11.3128 2.00000
9 -10.6871 2.00000
10 -10.1183 2.00000
11 -9.5968 2.00000
12 -9.2457 2.00000
13 -9.2104 2.00000
14 -8.9776 2.00000
15 -8.4263 2.00000
16 -8.3712 2.00000
17 -8.0523 2.00000
18 -7.4451 2.00000
19 -7.3735 2.00000
20 -7.0271 2.00000
21 -6.8589 2.00000
22 -6.4383 2.00000
23 -6.0704 2.02280
24 -5.9644 2.06660
25 -5.8251 1.88852
26 0.0151 0.00000
27 0.2958 0.00000
28 0.4217 0.00000
29 0.5972 0.00000
30 0.9780 0.00000
31 1.2045 0.00000
32 1.2721 0.00000
33 1.3604 0.00000
34 1.5425 0.00000
35 1.7233 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3162 2.00000
2 -23.7598 2.00000
3 -23.6933 2.00000
4 -23.0884 2.00000
5 -14.3872 2.00000
6 -13.1582 2.00000
7 -13.0450 2.00000
8 -11.3203 2.00000
9 -10.6907 2.00000
10 -10.1096 2.00000
11 -9.5903 2.00000
12 -9.2399 2.00000
13 -9.2126 2.00000
14 -8.9770 2.00000
15 -8.4320 2.00000
16 -8.3838 2.00000
17 -8.0441 2.00000
18 -7.4585 2.00000
19 -7.3734 2.00000
20 -7.0258 2.00000
21 -6.8594 2.00000
22 -6.4321 2.00000
23 -6.0673 2.02384
24 -5.9542 2.06921
25 -5.8303 1.90813
26 0.0146 0.00000
27 0.2404 0.00000
28 0.4711 0.00000
29 0.6508 0.00000
30 0.8061 0.00000
31 0.8989 0.00000
32 1.4030 0.00000
33 1.5250 0.00000
34 1.6795 0.00000
35 1.7969 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3163 2.00000
2 -23.7597 2.00000
3 -23.6932 2.00000
4 -23.0885 2.00000
5 -14.3858 2.00000
6 -13.1622 2.00000
7 -13.0453 2.00000
8 -11.3128 2.00000
9 -10.6865 2.00000
10 -10.1174 2.00000
11 -9.5977 2.00000
12 -9.2460 2.00000
13 -9.2106 2.00000
14 -8.9771 2.00000
15 -8.4258 2.00000
16 -8.3718 2.00000
17 -8.0522 2.00000
18 -7.4450 2.00000
19 -7.3737 2.00000
20 -7.0279 2.00000
21 -6.8594 2.00000
22 -6.4376 2.00000
23 -6.0694 2.02316
24 -5.9614 2.06747
25 -5.8307 1.90984
26 0.1132 0.00000
27 0.3382 0.00000
28 0.5053 0.00000
29 0.6600 0.00000
30 0.8438 0.00000
31 0.9345 0.00000
32 1.2900 0.00000
33 1.3907 0.00000
34 1.4687 0.00000
35 1.6121 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3161 2.00000
2 -23.7598 2.00000
3 -23.6934 2.00000
4 -23.0884 2.00000
5 -14.3859 2.00000
6 -13.1620 2.00000
7 -13.0451 2.00000
8 -11.3128 2.00000
9 -10.6868 2.00000
10 -10.1184 2.00000
11 -9.5967 2.00000
12 -9.2457 2.00000
13 -9.2113 2.00000
14 -8.9776 2.00000
15 -8.4257 2.00000
16 -8.3705 2.00000
17 -8.0531 2.00000
18 -7.4450 2.00000
19 -7.3736 2.00000
20 -7.0271 2.00000
21 -6.8573 2.00000
22 -6.4382 2.00000
23 -6.0713 2.02251
24 -5.9637 2.06682
25 -5.8270 1.89582
26 0.0981 0.00000
27 0.2628 0.00000
28 0.5437 0.00000
29 0.6207 0.00000
30 0.9370 0.00000
31 0.9817 0.00000
32 1.2003 0.00000
33 1.4148 0.00000
34 1.5219 0.00000
35 1.6310 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3163 2.00000
2 -23.7598 2.00000
3 -23.6932 2.00000
4 -23.0884 2.00000
5 -14.3872 2.00000
6 -13.1583 2.00000
7 -13.0451 2.00000
8 -11.3204 2.00000
9 -10.6902 2.00000
10 -10.1086 2.00000
11 -9.5911 2.00000
12 -9.2402 2.00000
13 -9.2130 2.00000
14 -8.9764 2.00000
15 -8.4312 2.00000
16 -8.3844 2.00000
17 -8.0441 2.00000
18 -7.4586 2.00000
19 -7.3736 2.00000
20 -7.0263 2.00000
21 -6.8600 2.00000
22 -6.4316 2.00000
23 -6.0655 2.02447
24 -5.9517 2.06968
25 -5.8360 1.92818
26 0.0243 0.00000
27 0.3309 0.00000
28 0.5768 0.00000
29 0.6201 0.00000
30 0.8124 0.00000
31 0.9950 0.00000
32 1.2670 0.00000
33 1.4086 0.00000
34 1.5446 0.00000
35 1.6320 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3158 2.00000
2 -23.7594 2.00000
3 -23.6930 2.00000
4 -23.0880 2.00000
5 -14.3857 2.00000
6 -13.1619 2.00000
7 -13.0450 2.00000
8 -11.3123 2.00000
9 -10.6861 2.00000
10 -10.1172 2.00000
11 -9.5973 2.00000
12 -9.2456 2.00000
13 -9.2115 2.00000
14 -8.9766 2.00000
15 -8.4248 2.00000
16 -8.3709 2.00000
17 -8.0527 2.00000
18 -7.4444 2.00000
19 -7.3732 2.00000
20 -7.0271 2.00000
21 -6.8574 2.00000
22 -6.4373 2.00000
23 -6.0697 2.02305
24 -5.9600 2.06784
25 -5.8320 1.91424
26 0.1110 0.00000
27 0.3766 0.00000
28 0.5861 0.00000
29 0.6418 0.00000
30 0.9158 0.00000
31 1.0522 0.00000
32 1.2438 0.00000
33 1.2623 0.00000
34 1.4484 0.00000
35 1.6148 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
13.667 -16.745 -0.048 -0.023 0.006 0.060 0.028 -0.008
-16.745 20.546 0.061 0.029 -0.008 -0.077 -0.036 0.010
-0.048 0.061 -10.239 0.012 -0.040 12.645 -0.017 0.053
-0.023 0.029 0.012 -10.237 0.060 -0.017 12.643 -0.080
0.006 -0.008 -0.040 0.060 -10.328 0.053 -0.080 12.765
0.060 -0.077 12.645 -0.017 0.053 -15.536 0.022 -0.072
0.028 -0.036 -0.017 12.643 -0.080 0.022 -15.533 0.107
-0.008 0.010 0.053 -0.080 12.765 -0.072 0.107 -15.697
total augmentation occupancy for first ion, spin component: 1
3.028 0.582 0.172 0.079 -0.021 0.069 0.032 -0.008
0.582 0.144 0.155 0.073 -0.019 0.032 0.015 -0.004
0.172 0.155 2.293 -0.025 0.079 0.291 -0.017 0.054
0.079 0.073 -0.025 2.300 -0.126 -0.017 0.290 -0.083
-0.021 -0.019 0.079 -0.126 2.466 0.054 -0.083 0.411
0.069 0.032 0.291 -0.017 0.054 0.042 -0.005 0.015
0.032 0.015 -0.017 0.290 -0.083 -0.005 0.042 -0.023
-0.008 -0.004 0.054 -0.083 0.411 0.015 -0.023 0.076
------------------------ 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 21.58735 1312.31249 -163.13155 -71.70125 -49.52774 -749.91775
Hartree 758.80271 1735.04199 645.54159 -52.54733 -36.28349 -491.90390
E(xc) -205.06148 -204.30615 -205.28319 -0.16085 -0.20498 -0.62667
Local -1360.56282 -3603.84196 -1071.00744 122.82787 83.09463 1220.65217
n-local 13.21160 13.53559 15.94694 1.01058 1.45423 -0.97433
augment 7.84111 7.14453 7.79541 -0.10129 -0.18310 0.80101
Kinetic 753.95003 736.67844 759.03183 -0.96825 0.33935 24.14489
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6984438 4.0979771 -3.5733534 -1.6405215 -1.3110845 2.1754238
in kB -4.3233856 6.5656859 -5.7251458 -2.6284064 -2.1005898 3.4854148
external PRESSURE = -1.1609485 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
-----------------------------------------------------------------------------------------------
-.404E+02 0.207E+03 0.714E+02 0.428E+02 -.227E+03 -.807E+02 -.245E+01 0.193E+02 0.920E+01 0.201E-04 -.643E-03 -.299E-04
-.101E+03 -.382E+02 0.171E+03 0.979E+02 0.388E+02 -.188E+03 0.382E+01 -.724E+00 0.165E+02 0.165E-03 0.179E-04 0.148E-03
0.624E+02 0.739E+02 -.186E+03 -.539E+02 -.801E+02 0.200E+03 -.852E+01 0.511E+01 -.144E+02 -.171E-03 -.197E-04 0.134E-04
0.827E+02 -.151E+03 -.152E+02 -.884E+02 0.159E+03 0.970E+01 0.619E+01 -.842E+01 0.496E+01 0.172E-04 0.187E-03 0.200E-03
0.124E+03 0.146E+03 -.130E+02 -.126E+03 -.148E+03 0.132E+02 0.224E+01 0.215E+01 0.163E-01 0.297E-03 -.477E-03 -.418E-03
-.180E+03 0.693E+02 0.449E+02 0.183E+03 -.703E+02 -.441E+02 -.295E+01 0.915E+00 -.783E+00 -.193E-03 -.394E-03 0.825E-04
0.117E+03 -.885E+02 -.147E+03 -.118E+03 0.873E+02 0.150E+03 0.107E+01 0.161E+01 -.280E+01 -.192E-03 0.339E-03 0.237E-03
-.649E+02 -.160E+03 0.642E+02 0.737E+02 0.160E+03 -.653E+02 -.884E+01 -.741E+00 0.206E+01 0.133E-03 0.198E-03 -.360E-04
0.113E+02 0.428E+02 -.298E+02 -.113E+02 -.457E+02 0.320E+02 0.528E-01 0.261E+01 -.203E+01 0.617E-05 -.340E-04 -.491E-04
0.472E+02 0.154E+02 0.270E+02 -.500E+02 -.153E+02 -.291E+02 0.256E+01 -.110E+00 0.198E+01 0.955E-05 -.362E-04 0.803E-05
-.336E+02 0.243E+02 0.380E+02 0.351E+02 -.257E+02 -.408E+02 -.148E+01 0.153E+01 0.246E+01 0.193E-04 -.561E-04 -.146E-04
-.475E+02 0.573E+01 -.285E+02 0.497E+02 -.544E+01 0.312E+02 -.210E+01 -.259E+00 -.240E+01 0.334E-04 -.241E-04 0.259E-04
0.507E+02 -.114E+02 -.153E+02 -.536E+02 0.117E+02 0.152E+02 0.306E+01 -.200E+00 -.271E+00 -.301E-04 0.367E-05 0.401E-04
-.377E+01 -.204E+02 -.500E+02 0.498E+01 0.215E+02 0.526E+02 -.989E+00 -.972E+00 -.281E+01 -.848E-05 0.258E-04 0.183E-04
0.738E+01 -.398E+02 0.292E+02 -.598E+01 0.439E+02 -.333E+02 -.147E+01 -.317E+01 0.363E+01 0.291E-04 0.572E-04 0.911E-05
-.105E+02 -.296E+02 0.447E+02 0.103E+02 0.309E+02 -.472E+02 -.490E+00 -.114E+01 0.282E+01 0.273E-04 0.651E-04 -.250E-04
-.407E+02 -.324E+02 -.202E+02 0.428E+02 0.338E+02 0.220E+02 -.209E+01 -.133E+01 -.193E+01 0.818E-05 0.414E-04 0.605E-05
0.298E+02 -.328E+02 0.164E+01 -.323E+02 0.306E+02 0.213E+01 0.213E+01 0.286E+01 -.379E+01 0.178E-04 0.885E-04 -.638E-05
-----------------------------------------------------------------------------------------------
0.103E+02 -.190E+02 -.124E+02 -.711E-14 -.462E-13 0.675E-13 -.103E+02 0.190E+02 0.123E+02 0.188E-03 -.661E-03 0.209E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69469 2.24680 4.82402 0.008069 -0.344562 -0.073524
5.38016 4.68820 4.03613 0.319285 -0.105249 -0.204028
3.33180 3.63223 6.65767 0.044981 -1.060248 0.288634
3.65454 5.94555 5.56722 0.450787 -0.004980 -0.530505
3.32262 2.29938 5.70627 -0.046521 0.171750 0.268255
5.94757 3.20711 4.40781 0.107441 -0.119993 0.067169
2.93943 5.18374 6.83373 -0.088984 0.447770 0.208528
4.96763 6.21606 4.47838 0.007672 -0.780835 0.966067
3.29435 1.13420 6.59572 -0.025279 -0.349197 0.137891
2.15769 2.34933 4.80335 -0.204701 -0.025921 -0.196460
6.61423 2.53438 3.27606 0.018647 0.104518 -0.293248
6.91017 3.33091 5.52140 0.131027 0.033899 0.275787
1.44353 5.30436 6.91466 0.193233 0.172683 -0.441397
3.43626 5.66164 8.15921 0.218654 0.077221 -0.200073
3.59114 7.87907 4.24512 -0.061096 0.911243 -0.519614
5.11988 6.82354 3.10845 -0.677950 0.127286 0.358667
5.96441 6.85780 5.38394 0.009542 0.067238 -0.098741
3.33078 7.43088 4.79144 -0.404809 0.677376 -0.013408
-----------------------------------------------------------------------------------
total drift: 0.003186 0.009667 -0.010083
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.0241392562 eV
energy without entropy= -90.0565412863 energy(sigma->0) = -90.03493993
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.982 0.006 4.225
2 1.236 2.983 0.005 4.224
3 1.235 2.997 0.005 4.237
4 1.235 2.965 0.004 4.204
5 0.676 0.976 0.317 1.969
6 0.674 0.977 0.320 1.971
7 0.670 0.966 0.322 1.957
8 0.665 0.903 0.280 1.848
9 0.155 0.001 0.000 0.156
10 0.154 0.001 0.000 0.155
11 0.154 0.001 0.000 0.154
12 0.154 0.001 0.000 0.155
13 0.151 0.001 0.000 0.151
14 0.152 0.001 0.000 0.152
15 0.164 0.001 0.000 0.165
16 0.149 0.001 0.000 0.149
17 0.151 0.001 0.000 0.152
18 0.153 0.002 0.000 0.155
--------------------------------------------------
tot 9.16 15.76 1.26 26.18
total amount of memory used by VASP MPI-rank0 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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): 164.514
User time (sec): 163.690
System time (sec): 0.824
Elapsed time (sec): 164.719
Maximum memory used (kb): 887228.
Average memory used (kb): N/A
Minor page faults: 133197
Major page faults: 0
Voluntary context switches: 3227