iterations/neb0_image04_iter287_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 09:54:01
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 0.260 0.491- 6 1.64 5 1.64
2 0.565 0.505 0.438- 6 1.63 8 1.65
3 0.280 0.353 0.666- 5 1.64 7 1.64
4 0.205 0.576 0.550- 18 0.96 7 1.65
5 0.326 0.232 0.567- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.602 0.346 0.450- 11 1.50 12 1.50 2 1.63 1 1.64
7 0.232 0.507 0.698- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.590 0.665 0.405- 16 1.49 15 1.50 17 1.50 2 1.65
9 0.344 0.111 0.652- 5 1.49
10 0.225 0.211 0.459- 5 1.49
11 0.652 0.297 0.318- 6 1.50
12 0.705 0.328 0.558- 6 1.50
13 0.109 0.500 0.781- 7 1.49
14 0.342 0.577 0.770- 7 1.49
15 0.472 0.743 0.453- 8 1.50
16 0.605 0.683 0.258- 8 1.49
17 0.713 0.711 0.476- 8 1.50
18 0.175 0.667 0.542- 4 0.96
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.469006610 0.259959270 0.491217370
0.564598460 0.504875210 0.437783920
0.280240580 0.353423800 0.666001980
0.204833040 0.575950970 0.549875660
0.326030830 0.231752710 0.566683580
0.601926070 0.346304020 0.450295550
0.231942110 0.506976810 0.697621200
0.589789510 0.664887290 0.404988320
0.344232140 0.111075600 0.652306130
0.225032450 0.210974370 0.458769450
0.651588010 0.297382880 0.317802810
0.704833540 0.327675610 0.557950410
0.108751810 0.500002160 0.781137310
0.341957660 0.576616960 0.769642210
0.471859570 0.743279190 0.453212150
0.605350450 0.682926100 0.257529560
0.713282290 0.711208630 0.476228730
0.174830790 0.667246160 0.542011990
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)
0.46900661 0.25995927 0.49121737
0.56459846 0.50487521 0.43778392
0.28024058 0.35342380 0.66600198
0.20483304 0.57595097 0.54987566
0.32603083 0.23175271 0.56668358
0.60192607 0.34630402 0.45029555
0.23194211 0.50697681 0.69762120
0.58978951 0.66488729 0.40498832
0.34423214 0.11107560 0.65230613
0.22503245 0.21097437 0.45876945
0.65158801 0.29738288 0.31780281
0.70483354 0.32767561 0.55795041
0.10875181 0.50000216 0.78113731
0.34195766 0.57661696 0.76964221
0.47185957 0.74327919 0.45321215
0.60535045 0.68292610 0.25752956
0.71328229 0.71120863 0.47622873
0.17483079 0.66724616 0.54201199
position of ions in cartesian coordinates (Angst):
4.69006610 2.59959270 4.91217370
5.64598460 5.04875210 4.37783920
2.80240580 3.53423800 6.66001980
2.04833040 5.75950970 5.49875660
3.26030830 2.31752710 5.66683580
6.01926070 3.46304020 4.50295550
2.31942110 5.06976810 6.97621200
5.89789510 6.64887290 4.04988320
3.44232140 1.11075600 6.52306130
2.25032450 2.10974370 4.58769450
6.51588010 2.97382880 3.17802810
7.04833540 3.27675610 5.57950410
1.08751810 5.00002160 7.81137310
3.41957660 5.76616960 7.69642210
4.71859570 7.43279190 4.53212150
6.05350450 6.82926100 2.57529560
7.13282290 7.11208630 4.76228730
1.74830790 6.67246160 5.42011990
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1338
Maximum index for augmentation-charges 4070 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3651895E+03 (-0.1430282E+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 = 845.55383530
-Hartree energ DENC = -2640.18124909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.72199725
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00435543
eigenvalues EBANDS = -272.63422140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.18953548 eV
energy without entropy = 365.18518005 energy(sigma->0) = 365.18808367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3650596E+03 (-0.3542826E+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 = 845.55383530
-Hartree energ DENC = -2640.18124909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.72199725
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00356429
eigenvalues EBANDS = -637.69304599
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.12991976 eV
energy without entropy = 0.12635547 energy(sigma->0) = 0.12873166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9615986E+02 (-0.9586408E+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 = 845.55383530
-Hartree energ DENC = -2640.18124909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.72199725
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01874111
eigenvalues EBANDS = -733.86808428
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.02994172 eV
energy without entropy = -96.04868283 energy(sigma->0) = -96.03618875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4304690E+01 (-0.4296931E+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 = 845.55383530
-Hartree energ DENC = -2640.18124909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.72199725
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02404894
eigenvalues EBANDS = -738.17808224
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33463185 eV
energy without entropy = -100.35868079 energy(sigma->0) = -100.34264816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8473341E-01 (-0.8470870E-01)
number of electron 50.0000004 magnetization
augmentation part 2.6907359 magnetization
Broyden mixing:
rms(total) = 0.22298E+01 rms(broyden)= 0.22287E+01
rms(prec ) = 0.27449E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.55383530
-Hartree energ DENC = -2640.18124909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.72199725
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02370105
eigenvalues EBANDS = -738.26246776
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.41936526 eV
energy without entropy = -100.44306630 energy(sigma->0) = -100.42726561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) : 0.8753889E+01 (-0.3167697E+01)
number of electron 50.0000004 magnetization
augmentation part 2.1269900 magnetization
Broyden mixing:
rms(total) = 0.11668E+01 rms(broyden)= 0.11664E+01
rms(prec ) = 0.13026E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1654
1.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.55383530
-Hartree energ DENC = -2744.77832351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.51321845
PAW double counting = 3106.89025640 -3045.32705999
entropy T*S EENTRO = 0.02453311
eigenvalues EBANDS = -630.17708687
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66547591 eV
energy without entropy = -91.69000902 energy(sigma->0) = -91.67365361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8329994E+00 (-0.1831467E+00)
number of electron 50.0000002 magnetization
augmentation part 2.0397358 magnetization
Broyden mixing:
rms(total) = 0.48399E+00 rms(broyden)= 0.48390E+00
rms(prec ) = 0.59462E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2552
1.1369 1.3735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.55383530
-Hartree energ DENC = -2771.46744331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.61723164
PAW double counting = 4726.10565827 -4664.66538914
entropy T*S EENTRO = 0.02664164
eigenvalues EBANDS = -604.63816213
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83247654 eV
energy without entropy = -90.85911818 energy(sigma->0) = -90.84135709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4029805E+00 (-0.5423756E-01)
number of electron 50.0000004 magnetization
augmentation part 2.0589165 magnetization
Broyden mixing:
rms(total) = 0.17932E+00 rms(broyden)= 0.17928E+00
rms(prec ) = 0.24777E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4245
2.1178 1.0778 1.0778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.55383530
-Hartree energ DENC = -2786.96973407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.87123073
PAW double counting = 5426.33795644 -5364.90593267
entropy T*S EENTRO = 0.02477809
eigenvalues EBANDS = -589.97678105
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42949602 eV
energy without entropy = -90.45427411 energy(sigma->0) = -90.43775539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9121463E-01 (-0.1380722E-01)
number of electron 50.0000003 magnetization
augmentation part 2.0676621 magnetization
Broyden mixing:
rms(total) = 0.56516E-01 rms(broyden)= 0.56437E-01
rms(prec ) = 0.10785E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3295
2.2710 1.1236 1.1236 0.7997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.55383530
-Hartree energ DENC = -2801.30766409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.79569021
PAW double counting = 5722.06659861 -5660.68229605
entropy T*S EENTRO = 0.02514286
eigenvalues EBANDS = -576.42473943
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33828140 eV
energy without entropy = -90.36342426 energy(sigma->0) = -90.34666235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1481014E-01 (-0.4239206E-02)
number of electron 50.0000002 magnetization
augmentation part 2.0598823 magnetization
Broyden mixing:
rms(total) = 0.40578E-01 rms(broyden)= 0.40552E-01
rms(prec ) = 0.78149E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3013
2.2315 1.3677 0.9219 0.9927 0.9927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.55383530
-Hartree energ DENC = -2807.83401443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.11657592
PAW double counting = 5775.47803934 -5714.11496610
entropy T*S EENTRO = 0.02619550
eigenvalues EBANDS = -570.18428797
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32347126 eV
energy without entropy = -90.34966675 energy(sigma->0) = -90.33220309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.3177254E-02 (-0.1854645E-02)
number of electron 50.0000004 magnetization
augmentation part 2.0557925 magnetization
Broyden mixing:
rms(total) = 0.44602E-01 rms(broyden)= 0.44467E-01
rms(prec ) = 0.78746E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3511
2.2729 2.2729 1.0538 1.0538 0.7267 0.7267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.55383530
-Hartree energ DENC = -2811.32554216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19819665
PAW double counting = 5747.54536168 -5686.16056273
entropy T*S EENTRO = 0.02467141
eigenvalues EBANDS = -566.79775986
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32664851 eV
energy without entropy = -90.35131992 energy(sigma->0) = -90.33487231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1505230E-02 (-0.7125127E-03)
number of electron 50.0000003 magnetization
augmentation part 2.0561476 magnetization
Broyden mixing:
rms(total) = 0.14239E-01 rms(broyden)= 0.14128E-01
rms(prec ) = 0.32219E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3978
2.5454 2.5454 1.1561 1.1561 0.9404 0.7206 0.7206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.55383530
-Hartree energ DENC = -2814.86125987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30455134
PAW double counting = 5735.05285368 -5673.65570295
entropy T*S EENTRO = 0.02499675
eigenvalues EBANDS = -563.37956873
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32514328 eV
energy without entropy = -90.35014003 energy(sigma->0) = -90.33347553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.4249969E-02 (-0.4722230E-03)
number of electron 50.0000003 magnetization
augmentation part 2.0575392 magnetization
Broyden mixing:
rms(total) = 0.12408E-01 rms(broyden)= 0.12403E-01
rms(prec ) = 0.24664E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4016
2.8027 2.5589 1.3461 1.1330 1.1330 0.8440 0.6978 0.6978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.55383530
-Hartree energ DENC = -2816.56006388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31821785
PAW double counting = 5717.50237025 -5656.08645343
entropy T*S EENTRO = 0.02445853
eigenvalues EBANDS = -561.71690907
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32939325 eV
energy without entropy = -90.35385178 energy(sigma->0) = -90.33754609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 727
total energy-change (2. order) :-0.2881921E-02 (-0.1047973E-03)
number of electron 50.0000003 magnetization
augmentation part 2.0579717 magnetization
Broyden mixing:
rms(total) = 0.89864E-02 rms(broyden)= 0.89467E-02
rms(prec ) = 0.16106E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5679
3.8199 2.5426 1.9633 1.1326 1.1326 1.2138 0.9042 0.7011 0.7011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.55383530
-Hartree energ DENC = -2817.90235888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34222526
PAW double counting = 5709.91899590 -5648.50088431
entropy T*S EENTRO = 0.02509463
eigenvalues EBANDS = -560.40433426
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33227517 eV
energy without entropy = -90.35736980 energy(sigma->0) = -90.34064005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) :-0.4083819E-02 (-0.1377374E-03)
number of electron 50.0000003 magnetization
augmentation part 2.0566897 magnetization
Broyden mixing:
rms(total) = 0.56265E-02 rms(broyden)= 0.56143E-02
rms(prec ) = 0.98791E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6018
4.6923 2.5913 2.2428 1.1311 1.1311 0.9563 0.9563 0.9020 0.7076 0.7076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.55383530
-Hartree energ DENC = -2818.93246023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35046124
PAW double counting = 5705.62849587 -5644.21183028
entropy T*S EENTRO = 0.02463578
eigenvalues EBANDS = -559.38464786
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33635899 eV
energy without entropy = -90.36099477 energy(sigma->0) = -90.34457091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.9418285E-03 (-0.3004205E-04)
number of electron 50.0000003 magnetization
augmentation part 2.0568449 magnetization
Broyden mixing:
rms(total) = 0.34956E-02 rms(broyden)= 0.34863E-02
rms(prec ) = 0.58406E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6350
5.1339 2.6983 2.2547 1.1861 1.1861 1.1372 1.1372 0.9948 0.8375 0.7094
0.7094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.55383530
-Hartree energ DENC = -2819.15441524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35189629
PAW double counting = 5706.19958008 -5644.78261841
entropy T*S EENTRO = 0.02488883
eigenvalues EBANDS = -559.16561886
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33730082 eV
energy without entropy = -90.36218964 energy(sigma->0) = -90.34559709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 708
total energy-change (2. order) :-0.1500863E-02 (-0.6780496E-04)
number of electron 50.0000003 magnetization
augmentation part 2.0572370 magnetization
Broyden mixing:
rms(total) = 0.37271E-02 rms(broyden)= 0.37237E-02
rms(prec ) = 0.53018E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6410
5.5538 2.6685 2.3844 1.6028 1.0562 1.0562 1.0773 1.0773 0.8977 0.8977
0.7100 0.7100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.55383530
-Hartree energ DENC = -2819.17775115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34464681
PAW double counting = 5705.57830968 -5644.16105970
entropy T*S EENTRO = 0.02487094
eigenvalues EBANDS = -559.13680474
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33880168 eV
energy without entropy = -90.36367262 energy(sigma->0) = -90.34709199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.7960914E-03 (-0.1265890E-04)
number of electron 50.0000003 magnetization
augmentation part 2.0572731 magnetization
Broyden mixing:
rms(total) = 0.23927E-02 rms(broyden)= 0.23925E-02
rms(prec ) = 0.33188E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7444
6.4403 3.2356 2.5195 2.1365 0.9795 0.9795 1.1246 1.1246 0.7078 0.7078
0.9866 0.9534 0.7820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.55383530
-Hartree energ DENC = -2819.22305713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34385703
PAW double counting = 5707.61243479 -5646.19555682
entropy T*S EENTRO = 0.02486889
eigenvalues EBANDS = -559.09113102
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33959777 eV
energy without entropy = -90.36446667 energy(sigma->0) = -90.34788740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 708
total energy-change (2. order) :-0.3709623E-03 (-0.1127957E-04)
number of electron 50.0000003 magnetization
augmentation part 2.0572688 magnetization
Broyden mixing:
rms(total) = 0.91246E-03 rms(broyden)= 0.91043E-03
rms(prec ) = 0.13915E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7309
6.6605 3.3178 2.4928 2.1569 0.9836 0.9836 0.7092 0.7092 1.2121 1.0903
1.0903 1.0026 1.0026 0.8208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.55383530
-Hartree energ DENC = -2819.22218189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34196491
PAW double counting = 5708.72062609 -5647.30360993
entropy T*S EENTRO = 0.02486385
eigenvalues EBANDS = -559.09061826
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33996873 eV
energy without entropy = -90.36483259 energy(sigma->0) = -90.34825668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 479
total energy-change (2. order) :-0.1697565E-03 (-0.1527182E-05)
number of electron 50.0000003 magnetization
augmentation part 2.0571743 magnetization
Broyden mixing:
rms(total) = 0.39468E-03 rms(broyden)= 0.39157E-03
rms(prec ) = 0.66783E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8151
7.3164 3.8352 2.4587 2.4587 1.6839 0.9941 0.9941 1.1171 1.1171 0.7092
0.7092 1.0970 0.9493 0.9493 0.8375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.55383530
-Hartree energ DENC = -2819.20928566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34179566
PAW double counting = 5708.58793858 -5647.17089044
entropy T*S EENTRO = 0.02482673
eigenvalues EBANDS = -559.10350985
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34013849 eV
energy without entropy = -90.36496522 energy(sigma->0) = -90.34841407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 502
total energy-change (2. order) :-0.1182714E-03 (-0.1835661E-05)
number of electron 50.0000003 magnetization
augmentation part 2.0571264 magnetization
Broyden mixing:
rms(total) = 0.52712E-03 rms(broyden)= 0.52662E-03
rms(prec ) = 0.74486E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8056
7.4737 4.1626 2.5047 2.5047 0.9824 0.9824 1.3485 1.3485 1.1745 1.1745
0.7091 0.7091 1.0451 1.0451 0.9204 0.8041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.55383530
-Hartree energ DENC = -2819.20357079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34171958
PAW double counting = 5708.40027486 -5646.98323664
entropy T*S EENTRO = 0.02482043
eigenvalues EBANDS = -559.10925070
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34025676 eV
energy without entropy = -90.36507719 energy(sigma->0) = -90.34853024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3047396E-04 (-0.2925772E-06)
number of electron 50.0000003 magnetization
augmentation part 2.0571360 magnetization
Broyden mixing:
rms(total) = 0.30611E-03 rms(broyden)= 0.30606E-03
rms(prec ) = 0.45494E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8480
7.6535 4.5992 2.6986 2.6111 1.9412 0.9943 0.9943 0.7090 0.7090 1.1993
1.1993 1.1396 1.1396 1.1426 0.9289 0.9289 0.8278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.55383530
-Hartree energ DENC = -2819.20465818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34174812
PAW double counting = 5708.26615862 -5646.84918599
entropy T*S EENTRO = 0.02482347
eigenvalues EBANDS = -559.10815977
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34028724 eV
energy without entropy = -90.36511070 energy(sigma->0) = -90.34856173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1480545E-04 (-0.3384585E-06)
number of electron 50.0000003 magnetization
augmentation part 2.0571107 magnetization
Broyden mixing:
rms(total) = 0.18857E-03 rms(broyden)= 0.18777E-03
rms(prec ) = 0.24602E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7717
7.6695 4.6181 2.6984 2.6045 1.9793 1.0006 1.0006 1.2986 1.0771 1.0771
1.0359 1.0359 0.7092 0.7092 0.9040 0.8250 0.8238 0.8238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.55383530
-Hartree energ DENC = -2819.20712879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34202326
PAW double counting = 5708.17993258 -5646.76303735
entropy T*S EENTRO = 0.02483612
eigenvalues EBANDS = -559.10591436
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34030204 eV
energy without entropy = -90.36513816 energy(sigma->0) = -90.34858075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1065788E-05 (-0.5334035E-07)
number of electron 50.0000003 magnetization
augmentation part 2.0571107 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.55383530
-Hartree energ DENC = -2819.20526309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34195690
PAW double counting = 5708.13602451 -5646.71908606
entropy T*S EENTRO = 0.02483707
eigenvalues EBANDS = -559.10775893
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34030311 eV
energy without entropy = -90.36514017 energy(sigma->0) = -90.34858213
--------------------------------------------------------------------------------------------------------
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 -79.6309 2 -79.6131 3 -79.5712 4 -79.5158 5 -93.0609
6 -93.0895 7 -92.9095 8 -92.7707 9 -39.5713 10 -39.5668
11 -39.5743 12 -39.5387 13 -39.4562 14 -39.4253 15 -39.6762
16 -39.6886 17 -39.6719 18 -43.9954
E-fermi : -5.6591 XC(G=0): -2.6844 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1382 2.00000
2 -23.9179 2.00000
3 -23.5522 2.00000
4 -23.2594 2.00000
5 -14.1175 2.00000
6 -13.4528 2.00000
7 -12.5070 2.00000
8 -11.5027 2.00000
9 -10.4265 2.00000
10 -9.8013 2.00000
11 -9.4301 2.00000
12 -9.2204 2.00000
13 -8.7760 2.00000
14 -8.5263 2.00000
15 -8.4693 2.00000
16 -8.0296 2.00000
17 -7.8253 2.00000
18 -7.3852 2.00000
19 -7.1607 2.00000
20 -7.0078 2.00000
21 -6.7442 2.00000
22 -6.4291 2.00000
23 -6.1943 2.00102
24 -5.8597 2.05080
25 -5.8074 1.94689
26 -0.1051 0.00000
27 0.1020 0.00000
28 0.4695 0.00000
29 0.6515 0.00000
30 0.9930 0.00000
31 1.1984 0.00000
32 1.3900 0.00000
33 1.4714 0.00000
34 1.5777 0.00000
35 1.6552 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1386 2.00000
2 -23.9185 2.00000
3 -23.5527 2.00000
4 -23.2599 2.00000
5 -14.1177 2.00000
6 -13.4534 2.00000
7 -12.5071 2.00000
8 -11.5037 2.00000
9 -10.4250 2.00000
10 -9.8022 2.00000
11 -9.4294 2.00000
12 -9.2244 2.00000
13 -8.7762 2.00000
14 -8.5275 2.00000
15 -8.4660 2.00000
16 -8.0312 2.00000
17 -7.8262 2.00000
18 -7.3847 2.00000
19 -7.1611 2.00000
20 -7.0076 2.00000
21 -6.7480 2.00000
22 -6.4318 2.00000
23 -6.1942 2.00102
24 -5.8597 2.05078
25 -5.8108 1.95728
26 0.0803 0.00000
27 0.1865 0.00000
28 0.4163 0.00000
29 0.5830 0.00000
30 0.9496 0.00000
31 1.0488 0.00000
32 1.3692 0.00000
33 1.4595 0.00000
34 1.5174 0.00000
35 1.5666 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1387 2.00000
2 -23.9184 2.00000
3 -23.5526 2.00000
4 -23.2601 2.00000
5 -14.1173 2.00000
6 -13.4533 2.00000
7 -12.5086 2.00000
8 -11.5032 2.00000
9 -10.4222 2.00000
10 -9.8033 2.00000
11 -9.4366 2.00000
12 -9.2205 2.00000
13 -8.7744 2.00000
14 -8.5273 2.00000
15 -8.4651 2.00000
16 -8.0325 2.00000
17 -7.8278 2.00000
18 -7.3857 2.00000
19 -7.1624 2.00000
20 -7.0059 2.00000
21 -6.7456 2.00000
22 -6.4306 2.00000
23 -6.1968 2.00096
24 -5.8602 2.05136
25 -5.8046 1.93810
26 -0.0368 0.00000
27 0.1985 0.00000
28 0.5166 0.00000
29 0.6743 0.00000
30 0.8069 0.00000
31 0.9963 0.00000
32 1.2074 0.00000
33 1.4892 0.00000
34 1.5965 0.00000
35 1.7910 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1388 2.00000
2 -23.9185 2.00000
3 -23.5527 2.00000
4 -23.2598 2.00000
5 -14.1178 2.00000
6 -13.4531 2.00000
7 -12.5074 2.00000
8 -11.5033 2.00000
9 -10.4266 2.00000
10 -9.8019 2.00000
11 -9.4304 2.00000
12 -9.2209 2.00000
13 -8.7763 2.00000
14 -8.5270 2.00000
15 -8.4697 2.00000
16 -8.0304 2.00000
17 -7.8259 2.00000
18 -7.3858 2.00000
19 -7.1611 2.00000
20 -7.0084 2.00000
21 -6.7449 2.00000
22 -6.4298 2.00000
23 -6.1954 2.00099
24 -5.8599 2.05102
25 -5.8087 1.95083
26 -0.0597 0.00000
27 0.1305 0.00000
28 0.5947 0.00000
29 0.6694 0.00000
30 0.7242 0.00000
31 1.1983 0.00000
32 1.3420 0.00000
33 1.4344 0.00000
34 1.6346 0.00000
35 1.6751 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1387 2.00000
2 -23.9184 2.00000
3 -23.5526 2.00000
4 -23.2600 2.00000
5 -14.1173 2.00000
6 -13.4535 2.00000
7 -12.5081 2.00000
8 -11.5038 2.00000
9 -10.4204 2.00000
10 -9.8037 2.00000
11 -9.4355 2.00000
12 -9.2240 2.00000
13 -8.7741 2.00000
14 -8.5279 2.00000
15 -8.4611 2.00000
16 -8.0339 2.00000
17 -7.8280 2.00000
18 -7.3844 2.00000
19 -7.1623 2.00000
20 -7.0048 2.00000
21 -6.7485 2.00000
22 -6.4324 2.00000
23 -6.1960 2.00098
24 -5.8593 2.05037
25 -5.8074 1.94703
26 0.1601 0.00000
27 0.2456 0.00000
28 0.5077 0.00000
29 0.6050 0.00000
30 0.8253 0.00000
31 0.9769 0.00000
32 1.2377 0.00000
33 1.3166 0.00000
34 1.4656 0.00000
35 1.6236 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1386 2.00000
2 -23.9185 2.00000
3 -23.5527 2.00000
4 -23.2599 2.00000
5 -14.1173 2.00000
6 -13.4532 2.00000
7 -12.5086 2.00000
8 -11.5033 2.00000
9 -10.4219 2.00000
10 -9.8036 2.00000
11 -9.4365 2.00000
12 -9.2205 2.00000
13 -8.7741 2.00000
14 -8.5275 2.00000
15 -8.4649 2.00000
16 -8.0327 2.00000
17 -7.8278 2.00000
18 -7.3855 2.00000
19 -7.1619 2.00000
20 -7.0058 2.00000
21 -6.7457 2.00000
22 -6.4304 2.00000
23 -6.1973 2.00095
24 -5.8597 2.05081
25 -5.8053 1.94027
26 -0.0203 0.00000
27 0.2605 0.00000
28 0.5261 0.00000
29 0.6853 0.00000
30 0.8526 0.00000
31 0.9522 0.00000
32 1.2824 0.00000
33 1.3769 0.00000
34 1.5211 0.00000
35 1.6119 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1385 2.00000
2 -23.9185 2.00000
3 -23.5528 2.00000
4 -23.2599 2.00000
5 -14.1177 2.00000
6 -13.4534 2.00000
7 -12.5070 2.00000
8 -11.5038 2.00000
9 -10.4248 2.00000
10 -9.8025 2.00000
11 -9.4294 2.00000
12 -9.2245 2.00000
13 -8.7760 2.00000
14 -8.5277 2.00000
15 -8.4660 2.00000
16 -8.0315 2.00000
17 -7.8261 2.00000
18 -7.3845 2.00000
19 -7.1607 2.00000
20 -7.0075 2.00000
21 -6.7478 2.00000
22 -6.4315 2.00000
23 -6.1948 2.00101
24 -5.8585 2.04960
25 -5.8117 1.95984
26 0.0760 0.00000
27 0.2143 0.00000
28 0.5615 0.00000
29 0.6656 0.00000
30 0.8826 0.00000
31 0.9796 0.00000
32 1.2421 0.00000
33 1.3284 0.00000
34 1.5512 0.00000
35 1.6368 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1382 2.00000
2 -23.9180 2.00000
3 -23.5523 2.00000
4 -23.2596 2.00000
5 -14.1171 2.00000
6 -13.4532 2.00000
7 -12.5079 2.00000
8 -11.5034 2.00000
9 -10.4200 2.00000
10 -9.8037 2.00000
11 -9.4352 2.00000
12 -9.2238 2.00000
13 -8.7735 2.00000
14 -8.5279 2.00000
15 -8.4607 2.00000
16 -8.0336 2.00000
17 -7.8277 2.00000
18 -7.3836 2.00000
19 -7.1611 2.00000
20 -7.0041 2.00000
21 -6.7479 2.00000
22 -6.4318 2.00000
23 -6.1961 2.00098
24 -5.8578 2.04888
25 -5.8078 1.94822
26 0.1450 0.00000
27 0.2951 0.00000
28 0.5756 0.00000
29 0.6098 0.00000
30 0.9138 0.00000
31 1.0434 0.00000
32 1.0925 0.00000
33 1.3029 0.00000
34 1.4644 0.00000
35 1.6662 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
13.673 -16.753 -0.029 -0.017 0.004 0.036 0.021 -0.005
-16.753 20.556 0.037 0.021 -0.005 -0.046 -0.027 0.006
-0.029 0.037 -10.238 0.018 -0.052 12.644 -0.024 0.070
-0.017 0.021 0.018 -10.230 0.057 -0.024 12.634 -0.076
0.004 -0.005 -0.052 0.057 -10.337 0.070 -0.076 12.776
0.036 -0.046 12.644 -0.024 0.070 -15.535 0.032 -0.093
0.021 -0.027 -0.024 12.634 -0.076 0.032 -15.521 0.102
-0.005 0.006 0.070 -0.076 12.776 -0.093 0.102 -15.712
total augmentation occupancy for first ion, spin component: 1
3.023 0.580 0.100 0.057 -0.014 0.040 0.023 -0.006
0.580 0.140 0.093 0.054 -0.012 0.018 0.010 -0.003
0.100 0.093 2.277 -0.041 0.109 0.284 -0.025 0.072
0.057 0.054 -0.041 2.276 -0.110 -0.025 0.276 -0.077
-0.014 -0.012 0.109 -0.110 2.482 0.072 -0.077 0.420
0.040 0.018 0.284 -0.025 0.072 0.040 -0.008 0.021
0.023 0.010 -0.025 0.276 -0.077 -0.008 0.039 -0.021
-0.006 -0.003 0.072 -0.077 0.420 0.021 -0.021 0.080
------------------------ 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 380.03020 930.48262 -464.96102 -76.01188 -128.93454 -473.39972
Hartree 1116.71843 1327.63060 374.85301 -43.15967 -87.24652 -341.95604
E(xc) -204.29024 -203.20447 -204.41136 -0.13158 -0.10605 -0.25606
Local -2087.84181 -2796.67289 -504.89363 110.37019 211.32423 805.68186
n-local 15.37531 14.93158 16.47873 -0.29662 -0.12961 0.14344
augment 8.21567 5.92807 8.15885 0.55130 0.22651 0.32162
Kinetic 760.75311 710.04558 763.30185 8.68685 4.84011 9.49807
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5062808 -3.3258639 -3.9404987 0.0086078 -0.0258730 0.0331631
in kB -5.6176837 -5.3286237 -6.3133777 0.0137913 -0.0414532 0.0531331
external PRESSURE = -5.7532284 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
-----------------------------------------------------------------------------------------------
-.451E+02 0.154E+03 0.593E+02 0.466E+02 -.165E+03 -.661E+02 -.145E+01 0.118E+02 0.675E+01 0.557E-03 -.408E-03 -.229E-03
-.450E+02 -.705E+02 0.441E+02 0.324E+02 0.709E+02 -.402E+02 0.126E+02 -.163E+00 -.383E+01 0.941E-04 -.375E-03 0.201E-03
0.589E+02 0.764E+02 -.149E+03 -.585E+02 -.827E+02 0.163E+03 -.346E+00 0.627E+01 -.137E+02 -.120E-03 -.265E-03 0.195E-03
0.929E+02 -.968E+02 0.103E+03 -.852E+02 0.712E+02 -.128E+03 -.770E+01 0.254E+02 0.258E+02 0.276E-03 -.487E-03 -.349E-03
0.792E+02 0.152E+03 0.555E+01 -.812E+02 -.155E+03 -.600E+01 0.203E+01 0.302E+01 0.409E+00 0.281E-04 -.412E-03 0.197E-04
-.150E+03 0.705E+02 0.419E+02 0.154E+03 -.715E+02 -.424E+02 -.343E+01 0.102E+01 0.547E+00 0.217E-03 0.639E-03 -.119E-03
0.508E+02 -.763E+02 -.154E+03 -.511E+02 0.785E+02 0.157E+03 0.443E+00 -.235E+01 -.257E+01 -.566E-04 0.381E-04 -.564E-04
-.444E+02 -.139E+03 0.468E+02 0.451E+02 0.143E+03 -.476E+02 -.710E+00 -.353E+01 0.924E+00 -.146E-03 -.673E-03 0.168E-03
0.158E+01 0.442E+02 -.265E+02 -.122E+01 -.467E+02 0.283E+02 -.403E+00 0.254E+01 -.183E+01 0.100E-04 -.115E-03 0.658E-04
0.364E+02 0.225E+02 0.329E+02 -.385E+02 -.229E+02 -.351E+02 0.211E+01 0.418E+00 0.229E+01 -.275E-04 -.530E-04 -.353E-04
-.256E+02 0.207E+02 0.424E+02 0.266E+02 -.217E+02 -.450E+02 -.103E+01 0.101E+01 0.277E+01 0.245E-04 -.343E-04 0.261E-04
-.405E+02 0.127E+02 -.270E+02 0.425E+02 -.131E+02 0.291E+02 -.211E+01 0.389E+00 -.222E+01 0.186E-04 0.737E-05 -.451E-04
0.374E+02 -.464E+01 -.359E+02 -.400E+02 0.451E+01 0.376E+02 0.260E+01 0.174E+00 -.177E+01 -.843E-04 -.488E-04 0.377E-04
-.224E+02 -.275E+02 -.378E+02 0.248E+02 0.290E+02 0.394E+02 -.235E+01 -.146E+01 -.152E+01 0.743E-04 0.751E-04 0.253E-04
0.161E+02 -.334E+02 -.228E+01 -.185E+02 0.349E+02 0.325E+01 0.244E+01 -.160E+01 -.999E+00 0.127E-04 0.538E-04 0.166E-04
-.880E+01 -.169E+02 0.410E+02 0.914E+01 0.173E+02 -.441E+02 -.312E+00 -.365E+00 0.306E+01 -.198E-05 0.410E-04 0.249E-05
-.323E+02 -.237E+02 -.120E+02 0.347E+02 0.247E+02 0.134E+02 -.251E+01 -.940E+00 -.146E+01 -.746E-04 -.295E-04 -.137E-04
0.390E+02 -.972E+02 0.148E+02 -.417E+02 0.105E+03 -.158E+02 0.263E+01 -.798E+01 0.961E+00 0.562E-04 -.134E-04 0.843E-05
-----------------------------------------------------------------------------------------------
-.252E+01 -.337E+02 -.136E+02 0.995E-13 -.568E-13 0.391E-13 0.254E+01 0.337E+02 0.136E+02 0.858E-03 -.206E-02 -.800E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69007 2.59959 4.91217 0.054713 0.074447 -0.006775
5.64598 5.04875 4.37784 0.010223 0.218312 0.008065
2.80241 3.53424 6.66002 0.011697 -0.048398 -0.025410
2.04833 5.75951 5.49876 -0.016516 -0.205143 -0.022153
3.26031 2.31753 5.66684 0.064496 0.008992 -0.039940
6.01926 3.46304 4.50296 0.108796 -0.038960 0.039528
2.31942 5.06977 6.97621 0.087361 -0.127521 -0.098828
5.89790 6.64887 4.04988 -0.042957 -0.224576 0.112861
3.44232 1.11076 6.52306 -0.052140 0.017155 -0.055593
2.25032 2.10974 4.58769 -0.026045 -0.002249 0.107782
6.51588 2.97383 3.17803 -0.072595 0.000437 0.136287
7.04834 3.27676 5.57950 -0.093462 0.038602 -0.135966
1.08752 5.00002 7.81137 -0.009436 0.045387 -0.024852
3.41958 5.76617 7.69642 0.006286 0.040689 0.051795
4.71860 7.43279 4.53212 0.080288 -0.058109 -0.031707
6.05350 6.82926 2.57530 0.025452 0.036115 0.031066
7.13282 7.11209 4.76229 -0.073344 0.005067 -0.079913
1.74831 6.67246 5.42012 -0.062817 0.219753 0.033753
-----------------------------------------------------------------------------------
total drift: 0.014719 -0.009800 0.003284
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3403031068 eV
energy without entropy= -90.3651401730 energy(sigma->0) = -90.34858213
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.982 0.004 4.219
2 1.230 2.980 0.004 4.215
3 1.232 2.984 0.004 4.220
4 1.242 2.955 0.010 4.208
5 0.669 0.952 0.311 1.931
6 0.667 0.952 0.312 1.931
7 0.673 0.959 0.302 1.934
8 0.685 0.970 0.200 1.855
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.151
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.155 0.006 0.000 0.162
--------------------------------------------------
tot 9.15 15.75 1.15 26.04
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 162.397
User time (sec): 161.513
System time (sec): 0.884
Elapsed time (sec): 162.708
Maximum memory used (kb): 891540.
Average memory used (kb): N/A
Minor page faults: 174904
Major page faults: 0
Voluntary context switches: 5195