iterations/neb0_image06_iter112_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 01:42:12
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.470 0.226 0.491- 5 1.64 6 1.64
2 0.554 0.472 0.413- 8 1.62 6 1.62
3 0.324 0.353 0.677- 5 1.64 7 1.65
4 0.356 0.580 0.533- 7 1.65 8 1.70
5 0.330 0.223 0.576- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.598 0.320 0.448- 11 1.47 12 1.49 2 1.62 1 1.64
7 0.294 0.515 0.671- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.496 0.620 0.446- 17 1.49 16 1.50 2 1.62 4 1.70
9 0.328 0.100 0.658- 5 1.48
10 0.215 0.228 0.483- 5 1.49
11 0.653 0.265 0.323- 6 1.47
12 0.696 0.324 0.560- 6 1.49
13 0.148 0.539 0.670- 7 1.49
14 0.360 0.576 0.790- 7 1.49
15 0.374 0.801 0.455-
16 0.494 0.680 0.308- 8 1.50
17 0.591 0.698 0.531- 8 1.49
18 0.329 0.752 0.497-
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)
0.470050490 0.226312090 0.490977370
0.553960020 0.472320480 0.412871580
0.323609340 0.353226840 0.676959290
0.356282800 0.580082270 0.532942070
0.330360490 0.223279550 0.576388560
0.597971890 0.320068380 0.448269490
0.294479560 0.515044900 0.671183130
0.496163510 0.620373390 0.445821400
0.327794190 0.099562480 0.658002570
0.214695270 0.228082250 0.483110440
0.653228150 0.265347130 0.323027000
0.696033460 0.323764290 0.560327610
0.147523770 0.538910130 0.670374830
0.359621250 0.575951890 0.790445990
0.374222530 0.800765810 0.454982090
0.493878760 0.679932430 0.307695570
0.591160230 0.697970990 0.530841720
0.329050420 0.751522670 0.496837260
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)
0.47005049 0.22631209 0.49097737
0.55396002 0.47232048 0.41287158
0.32360934 0.35322684 0.67695929
0.35628280 0.58008227 0.53294207
0.33036049 0.22327955 0.57638856
0.59797189 0.32006838 0.44826949
0.29447956 0.51504490 0.67118313
0.49616351 0.62037339 0.44582140
0.32779419 0.09956248 0.65800257
0.21469527 0.22808225 0.48311044
0.65322815 0.26534713 0.32302700
0.69603346 0.32376429 0.56032761
0.14752377 0.53891013 0.67037483
0.35962125 0.57595189 0.79044599
0.37422253 0.80076581 0.45498209
0.49387876 0.67993243 0.30769557
0.59116023 0.69797099 0.53084172
0.32905042 0.75152267 0.49683726
position of ions in cartesian coordinates (Angst):
4.70050490 2.26312090 4.90977370
5.53960020 4.72320480 4.12871580
3.23609340 3.53226840 6.76959290
3.56282800 5.80082270 5.32942070
3.30360490 2.23279550 5.76388560
5.97971890 3.20068380 4.48269490
2.94479560 5.15044900 6.71183130
4.96163510 6.20373390 4.45821400
3.27794190 0.99562480 6.58002570
2.14695270 2.28082250 4.83110440
6.53228150 2.65347130 3.23027000
6.96033460 3.23764290 5.60327610
1.47523770 5.38910130 6.70374830
3.59621250 5.75951890 7.90445990
3.74222530 8.00765810 4.54982090
4.93878760 6.79932430 3.07695570
5.91160230 6.97970990 5.30841720
3.29050420 7.51522670 4.96837260
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1349
Maximum index for augmentation-charges 4066 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3763207E+03 (-0.1431519E+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 = 1156.87482375
-Hartree energ DENC = -2945.85467371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.65018952
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00143596
eigenvalues EBANDS = -268.07585651
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.32073700 eV
energy without entropy = 376.31930104 energy(sigma->0) = 376.32025835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3723611E+03 (-0.3603564E+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 = 1156.87482375
-Hartree energ DENC = -2945.85467371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.65018952
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00880750
eigenvalues EBANDS = -640.44437768
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.95958737 eV
energy without entropy = 3.95077987 energy(sigma->0) = 3.95665153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9953376E+02 (-0.9920449E+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 = 1156.87482375
-Hartree energ DENC = -2945.85467371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.65018952
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01667683
eigenvalues EBANDS = -739.98600432
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.57416995 eV
energy without entropy = -95.59084678 energy(sigma->0) = -95.57972889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4726594E+01 (-0.4715503E+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 = 1156.87482375
-Hartree energ DENC = -2945.85467371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.65018952
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02234068
eigenvalues EBANDS = -744.71826217
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30076394 eV
energy without entropy = -100.32310462 energy(sigma->0) = -100.30821083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9691613E-01 (-0.9686823E-01)
number of electron 49.9999972 magnetization
augmentation part 2.7016193 magnetization
Broyden mixing:
rms(total) = 0.22692E+01 rms(broyden)= 0.22683E+01
rms(prec ) = 0.27701E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.87482375
-Hartree energ DENC = -2945.85467371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.65018952
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02191326
eigenvalues EBANDS = -744.81475088
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.39768007 eV
energy without entropy = -100.41959333 energy(sigma->0) = -100.40498449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) : 0.8616853E+01 (-0.3072774E+01)
number of electron 49.9999978 magnetization
augmentation part 2.1384667 magnetization
Broyden mixing:
rms(total) = 0.11830E+01 rms(broyden)= 0.11826E+01
rms(prec ) = 0.13140E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1957
1.1957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.87482375
-Hartree energ DENC = -3048.49488399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.36969030
PAW double counting = 3160.40038343 -3098.79366701
entropy T*S EENTRO = 0.03051106
eigenvalues EBANDS = -638.80283591
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78082718 eV
energy without entropy = -91.81133824 energy(sigma->0) = -91.79099753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8332990E+00 (-0.1729999E+00)
number of electron 49.9999979 magnetization
augmentation part 2.0477987 magnetization
Broyden mixing:
rms(total) = 0.48035E+00 rms(broyden)= 0.48028E+00
rms(prec ) = 0.58468E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2737
1.1215 1.4260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.87482375
-Hartree energ DENC = -3076.10897414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.52060453
PAW double counting = 4883.21907410 -4821.74653677
entropy T*S EENTRO = 0.03006359
eigenvalues EBANDS = -612.37173442
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.94752817 eV
energy without entropy = -90.97759176 energy(sigma->0) = -90.95754937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3782761E+00 (-0.5063611E-01)
number of electron 49.9999979 magnetization
augmentation part 2.0666650 magnetization
Broyden mixing:
rms(total) = 0.16677E+00 rms(broyden)= 0.16676E+00
rms(prec ) = 0.22817E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4722
2.1937 1.1115 1.1115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.87482375
-Hartree energ DENC = -3092.07277951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.76818558
PAW double counting = 5636.83582665 -5575.36872636
entropy T*S EENTRO = 0.02689480
eigenvalues EBANDS = -597.26862819
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56925209 eV
energy without entropy = -90.59614689 energy(sigma->0) = -90.57821702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9064953E-01 (-0.1349651E-01)
number of electron 49.9999978 magnetization
augmentation part 2.0697456 magnetization
Broyden mixing:
rms(total) = 0.42099E-01 rms(broyden)= 0.42078E-01
rms(prec ) = 0.86556E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5143
2.3510 1.0995 1.0995 1.5070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.87482375
-Hartree energ DENC = -3108.39138110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76984482
PAW double counting = 5947.81939560 -5886.40292817
entropy T*S EENTRO = 0.02469338
eigenvalues EBANDS = -581.80820204
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47860256 eV
energy without entropy = -90.50329594 energy(sigma->0) = -90.48683369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.8952606E-02 (-0.3274231E-02)
number of electron 49.9999978 magnetization
augmentation part 2.0614845 magnetization
Broyden mixing:
rms(total) = 0.28748E-01 rms(broyden)= 0.28737E-01
rms(prec ) = 0.55901E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6122
2.3806 2.3806 0.9611 1.1694 1.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.87482375
-Hartree energ DENC = -3116.68918891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09365228
PAW double counting = 5959.24829401 -5897.84337110
entropy T*S EENTRO = 0.02591020
eigenvalues EBANDS = -573.81492139
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46964996 eV
energy without entropy = -90.49556016 energy(sigma->0) = -90.47828669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4108390E-02 (-0.1414530E-02)
number of electron 49.9999978 magnetization
augmentation part 2.0679623 magnetization
Broyden mixing:
rms(total) = 0.18644E-01 rms(broyden)= 0.18628E-01
rms(prec ) = 0.34658E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5082
2.5550 2.1740 1.0634 1.0634 1.0966 1.0966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.87482375
-Hartree energ DENC = -3119.90095108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09280360
PAW double counting = 5889.42924382 -5827.98308387
entropy T*S EENTRO = 0.02779344
eigenvalues EBANDS = -570.64953919
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47375835 eV
energy without entropy = -90.50155178 energy(sigma->0) = -90.48302282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8670101E-03 (-0.3079613E-03)
number of electron 49.9999978 magnetization
augmentation part 2.0641997 magnetization
Broyden mixing:
rms(total) = 0.11631E-01 rms(broyden)= 0.11628E-01
rms(prec ) = 0.25321E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5870
2.7299 2.7299 0.9652 1.2227 1.2227 1.1192 1.1192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.87482375
-Hartree energ DENC = -3121.81899563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.17056690
PAW double counting = 5908.69112783 -5847.25280342
entropy T*S EENTRO = 0.02727250
eigenvalues EBANDS = -568.80176849
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47462536 eV
energy without entropy = -90.50189786 energy(sigma->0) = -90.48371619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4686364E-02 (-0.4498718E-03)
number of electron 49.9999978 magnetization
augmentation part 2.0674642 magnetization
Broyden mixing:
rms(total) = 0.12731E-01 rms(broyden)= 0.12725E-01
rms(prec ) = 0.19111E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6173
3.3572 2.5223 1.9674 1.1113 1.1113 0.9069 0.9809 0.9809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.87482375
-Hartree energ DENC = -3123.24734793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.14547197
PAW double counting = 5879.26018849 -5817.79911035
entropy T*S EENTRO = 0.02701689
eigenvalues EBANDS = -567.37550572
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47931172 eV
energy without entropy = -90.50632861 energy(sigma->0) = -90.48831735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1914148E-02 (-0.1152198E-03)
number of electron 49.9999978 magnetization
augmentation part 2.0652255 magnetization
Broyden mixing:
rms(total) = 0.72270E-02 rms(broyden)= 0.72254E-02
rms(prec ) = 0.11487E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6751
4.0621 2.5432 2.0666 1.1235 1.1235 1.0447 0.9243 1.0938 1.0938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.87482375
-Hartree energ DENC = -3124.74236897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19768310
PAW double counting = 5896.96361123 -5835.50863173
entropy T*S EENTRO = 0.02729366
eigenvalues EBANDS = -565.92878810
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48122587 eV
energy without entropy = -90.50851952 energy(sigma->0) = -90.49032375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3090429E-02 (-0.1669276E-03)
number of electron 49.9999978 magnetization
augmentation part 2.0632855 magnetization
Broyden mixing:
rms(total) = 0.48459E-02 rms(broyden)= 0.48371E-02
rms(prec ) = 0.72243E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7126
4.8828 2.6843 2.1913 1.0925 1.0925 1.0688 1.0688 0.9918 1.0267 1.0267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.87482375
-Hartree energ DENC = -3125.37162680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.20386940
PAW double counting = 5902.05491266 -5840.60469702
entropy T*S EENTRO = 0.02790678
eigenvalues EBANDS = -565.30465627
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48431630 eV
energy without entropy = -90.51222308 energy(sigma->0) = -90.49361856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1470932E-02 (-0.2874942E-04)
number of electron 49.9999978 magnetization
augmentation part 2.0639482 magnetization
Broyden mixing:
rms(total) = 0.37407E-02 rms(broyden)= 0.37404E-02
rms(prec ) = 0.52166E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7819
5.8345 2.7265 2.4189 1.6209 1.0441 1.0441 1.0171 1.0171 1.0115 1.0115
0.8547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.87482375
-Hartree energ DENC = -3125.43985241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19764257
PAW double counting = 5899.60119801 -5838.14943605
entropy T*S EENTRO = 0.02777735
eigenvalues EBANDS = -565.23309164
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48578723 eV
energy without entropy = -90.51356458 energy(sigma->0) = -90.49504635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9696019E-03 (-0.1763972E-04)
number of electron 49.9999978 magnetization
augmentation part 2.0641797 magnetization
Broyden mixing:
rms(total) = 0.19561E-02 rms(broyden)= 0.19546E-02
rms(prec ) = 0.28569E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7658
6.0621 2.8278 2.3182 1.5605 1.0496 1.0496 1.1242 1.1242 1.1120 0.9480
1.0067 1.0067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.87482375
-Hartree energ DENC = -3125.51282657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19751624
PAW double counting = 5899.72698318 -5838.27582996
entropy T*S EENTRO = 0.02765438
eigenvalues EBANDS = -565.16022905
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48675683 eV
energy without entropy = -90.51441122 energy(sigma->0) = -90.49597496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 765
total energy-change (2. order) :-0.6384819E-03 (-0.9150336E-05)
number of electron 49.9999978 magnetization
augmentation part 2.0643140 magnetization
Broyden mixing:
rms(total) = 0.10477E-02 rms(broyden)= 0.10461E-02
rms(prec ) = 0.16880E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8827
7.1479 3.3475 2.5494 2.1250 1.0715 1.0715 1.1471 1.1471 1.1585 0.9690
0.9690 0.9066 0.8657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.87482375
-Hartree energ DENC = -3125.43445607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19194362
PAW double counting = 5897.33876942 -5835.88705312
entropy T*S EENTRO = 0.02759067
eigenvalues EBANDS = -565.23416480
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48739531 eV
energy without entropy = -90.51498599 energy(sigma->0) = -90.49659220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 581
total energy-change (2. order) :-0.3686813E-03 (-0.3154737E-05)
number of electron 49.9999978 magnetization
augmentation part 2.0644361 magnetization
Broyden mixing:
rms(total) = 0.79290E-03 rms(broyden)= 0.79265E-03
rms(prec ) = 0.10725E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8785
7.3434 3.7035 2.6448 2.2045 1.4673 1.0432 1.0432 1.0889 1.0889 0.9176
0.9226 0.9226 0.9542 0.9542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.87482375
-Hartree energ DENC = -3125.42082995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19051024
PAW double counting = 5897.17690112 -5835.72540585
entropy T*S EENTRO = 0.02763617
eigenvalues EBANDS = -565.24655066
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48776399 eV
energy without entropy = -90.51540016 energy(sigma->0) = -90.49697605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1192964E-03 (-0.1323341E-05)
number of electron 49.9999978 magnetization
augmentation part 2.0644382 magnetization
Broyden mixing:
rms(total) = 0.38061E-03 rms(broyden)= 0.38022E-03
rms(prec ) = 0.49854E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9010
7.5711 4.0152 2.6919 2.2651 1.7713 1.0598 1.0598 1.0147 1.0147 1.1276
1.1276 1.0424 0.8936 0.9300 0.9300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.87482375
-Hartree energ DENC = -3125.42314621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19077050
PAW double counting = 5897.63870883 -5836.18731919
entropy T*S EENTRO = 0.02763138
eigenvalues EBANDS = -565.24450354
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48788329 eV
energy without entropy = -90.51551467 energy(sigma->0) = -90.49709375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.5781739E-04 (-0.1055906E-05)
number of electron 49.9999978 magnetization
augmentation part 2.0643729 magnetization
Broyden mixing:
rms(total) = 0.48892E-03 rms(broyden)= 0.48874E-03
rms(prec ) = 0.62136E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8834
7.6572 4.1952 2.6314 2.3316 1.0118 1.0118 1.1236 1.1236 1.4147 1.4147
1.1122 1.1122 1.0590 1.0590 0.9386 0.9386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.87482375
-Hartree energ DENC = -3125.41706327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19069758
PAW double counting = 5898.06030523 -5836.60888092
entropy T*S EENTRO = 0.02761670
eigenvalues EBANDS = -565.25059138
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48794111 eV
energy without entropy = -90.51555781 energy(sigma->0) = -90.49714668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1810399E-04 (-0.2734766E-06)
number of electron 49.9999978 magnetization
augmentation part 2.0644289 magnetization
Broyden mixing:
rms(total) = 0.26989E-03 rms(broyden)= 0.26985E-03
rms(prec ) = 0.35078E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9163
7.7895 4.4775 2.5923 2.5923 1.7952 1.5694 1.5694 1.0474 1.0474 1.0760
1.0760 1.1006 1.1006 0.9888 0.9888 0.8831 0.8831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.87482375
-Hartree energ DENC = -3125.40443670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18996809
PAW double counting = 5897.87929336 -5836.42768655
entropy T*S EENTRO = 0.02763333
eigenvalues EBANDS = -565.26270569
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48795921 eV
energy without entropy = -90.51559254 energy(sigma->0) = -90.49717032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1462971E-04 (-0.6715504E-06)
number of electron 49.9999978 magnetization
augmentation part 2.0644566 magnetization
Broyden mixing:
rms(total) = 0.35865E-03 rms(broyden)= 0.35832E-03
rms(prec ) = 0.45242E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9051
7.8701 4.7793 2.8905 2.5213 1.9456 1.3737 1.3737 1.0576 1.0576 1.2266
1.2266 1.0290 1.0290 1.0563 1.0563 0.8973 0.9509 0.9509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.87482375
-Hartree energ DENC = -3125.40798168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19020339
PAW double counting = 5898.02323126 -5836.57173146
entropy T*S EENTRO = 0.02765076
eigenvalues EBANDS = -565.25932107
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48797384 eV
energy without entropy = -90.51562461 energy(sigma->0) = -90.49719076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 509
total energy-change (2. order) :-0.2455444E-05 (-0.1787786E-06)
number of electron 49.9999978 magnetization
augmentation part 2.0644566 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.87482375
-Hartree energ DENC = -3125.41617872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19074544
PAW double counting = 5898.22054104 -5836.76918776
entropy T*S EENTRO = 0.02763271
eigenvalues EBANDS = -565.25150396
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48797630 eV
energy without entropy = -90.51560901 energy(sigma->0) = -90.49718720
--------------------------------------------------------------------------------------------------------
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 -79.7047 2 -79.6095 3 -79.5865 4 -79.5593 5 -93.0733
6 -93.0539 7 -93.0633 8 -93.3407 9 -39.6865 10 -39.6299
11 -39.6597 12 -39.7120 13 -39.5565 14 -39.5936 15 -40.4827
16 -39.7808 17 -39.8044 18 -40.9680
E-fermi : -5.7442 XC(G=0): -2.5603 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3058 2.00000
2 -23.7871 2.00000
3 -23.6906 2.00000
4 -23.1364 2.00000
5 -14.3257 2.00000
6 -13.1108 2.00000
7 -12.9934 2.00000
8 -11.2516 2.00000
9 -10.7141 2.00000
10 -9.9107 2.00000
11 -9.6009 2.00000
12 -9.2550 2.00000
13 -9.1608 2.00000
14 -8.8255 2.00000
15 -8.5568 2.00000
16 -8.3747 2.00000
17 -8.1302 2.00000
18 -7.5070 2.00000
19 -7.4586 2.00000
20 -7.0596 2.00000
21 -6.9893 2.00000
22 -6.3789 2.00007
23 -6.1841 2.00797
24 -6.0106 2.06788
25 -5.8875 1.93096
26 0.0599 0.00000
27 0.2652 0.00000
28 0.4666 0.00000
29 0.6390 0.00000
30 0.8837 0.00000
31 1.3593 0.00000
32 1.4219 0.00000
33 1.4570 0.00000
34 1.5913 0.00000
35 1.7004 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3061 2.00000
2 -23.7877 2.00000
3 -23.6911 2.00000
4 -23.1369 2.00000
5 -14.3259 2.00000
6 -13.1112 2.00000
7 -12.9937 2.00000
8 -11.2522 2.00000
9 -10.7141 2.00000
10 -9.9101 2.00000
11 -9.6020 2.00000
12 -9.2561 2.00000
13 -9.1619 2.00000
14 -8.8249 2.00000
15 -8.5578 2.00000
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17 -8.1307 2.00000
18 -7.5079 2.00000
19 -7.4598 2.00000
20 -7.0603 2.00000
21 -6.9904 2.00000
22 -6.3796 2.00007
23 -6.1848 2.00787
24 -6.0088 2.06833
25 -5.8926 1.94738
26 0.2477 0.00000
27 0.2601 0.00000
28 0.4445 0.00000
29 0.6801 0.00000
30 0.8501 0.00000
31 1.0106 0.00000
32 1.4012 0.00000
33 1.4236 0.00000
34 1.5954 0.00000
35 1.7457 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3062 2.00000
2 -23.7876 2.00000
3 -23.6911 2.00000
4 -23.1369 2.00000
5 -14.3244 2.00000
6 -13.1159 2.00000
7 -12.9937 2.00000
8 -11.2428 2.00000
9 -10.7075 2.00000
10 -9.9292 2.00000
11 -9.6076 2.00000
12 -9.2659 2.00000
13 -9.1589 2.00000
14 -8.8268 2.00000
15 -8.5532 2.00000
16 -8.3418 2.00000
17 -8.1452 2.00000
18 -7.5039 2.00000
19 -7.4491 2.00000
20 -7.0618 2.00000
21 -6.9884 2.00000
22 -6.3790 2.00007
23 -6.2098 2.00483
24 -6.0196 2.06519
25 -5.8794 1.90242
26 0.1549 0.00000
27 0.3423 0.00000
28 0.5029 0.00000
29 0.6238 0.00000
30 0.9584 0.00000
31 1.2278 0.00000
32 1.2937 0.00000
33 1.4407 0.00000
34 1.6809 0.00000
35 1.7085 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3062 2.00000
2 -23.7876 2.00000
3 -23.6910 2.00000
4 -23.1369 2.00000
5 -14.3259 2.00000
6 -13.1111 2.00000
7 -12.9937 2.00000
8 -11.2521 2.00000
9 -10.7144 2.00000
10 -9.9111 2.00000
11 -9.6014 2.00000
12 -9.2554 2.00000
13 -9.1622 2.00000
14 -8.8257 2.00000
15 -8.5561 2.00000
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17 -8.1313 2.00000
18 -7.5077 2.00000
19 -7.4595 2.00000
20 -7.0609 2.00000
21 -6.9883 2.00000
22 -6.3797 2.00007
23 -6.1862 2.00767
24 -6.0110 2.06776
25 -5.8894 1.93710
26 0.2036 0.00000
27 0.2590 0.00000
28 0.5333 0.00000
29 0.6381 0.00000
30 0.8235 0.00000
31 0.8828 0.00000
32 1.3673 0.00000
33 1.5171 0.00000
34 1.6999 0.00000
35 1.8093 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3061 2.00000
2 -23.7877 2.00000
3 -23.6911 2.00000
4 -23.1368 2.00000
5 -14.3244 2.00000
6 -13.1159 2.00000
7 -12.9937 2.00000
8 -11.2426 2.00000
9 -10.7070 2.00000
10 -9.9282 2.00000
11 -9.6083 2.00000
12 -9.2666 2.00000
13 -9.1595 2.00000
14 -8.8257 2.00000
15 -8.5538 2.00000
16 -8.3412 2.00000
17 -8.1453 2.00000
18 -7.5038 2.00000
19 -7.4497 2.00000
20 -7.0618 2.00000
21 -6.9889 2.00000
22 -6.3784 2.00007
23 -6.2099 2.00481
24 -6.0169 2.06605
25 -5.8837 1.91790
26 0.2913 0.00000
27 0.4006 0.00000
28 0.5943 0.00000
29 0.6319 0.00000
30 0.8877 0.00000
31 0.9475 0.00000
32 1.3351 0.00000
33 1.4400 0.00000
34 1.5029 0.00000
35 1.6594 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3061 2.00000
2 -23.7876 2.00000
3 -23.6911 2.00000
4 -23.1368 2.00000
5 -14.3244 2.00000
6 -13.1159 2.00000
7 -12.9936 2.00000
8 -11.2426 2.00000
9 -10.7074 2.00000
10 -9.9293 2.00000
11 -9.6076 2.00000
12 -9.2659 2.00000
13 -9.1600 2.00000
14 -8.8266 2.00000
15 -8.5521 2.00000
16 -8.3418 2.00000
17 -8.1458 2.00000
18 -7.5038 2.00000
19 -7.4489 2.00000
20 -7.0620 2.00000
21 -6.9868 2.00000
22 -6.3789 2.00007
23 -6.2108 2.00473
24 -6.0191 2.06535
25 -5.8806 1.90688
26 0.2431 0.00000
27 0.4348 0.00000
28 0.4565 0.00000
29 0.6520 0.00000
30 0.9607 0.00000
31 1.0230 0.00000
32 1.2665 0.00000
33 1.4313 0.00000
34 1.5793 0.00000
35 1.6521 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3061 2.00000
2 -23.7875 2.00000
3 -23.6911 2.00000
4 -23.1369 2.00000
5 -14.3259 2.00000
6 -13.1111 2.00000
7 -12.9937 2.00000
8 -11.2522 2.00000
9 -10.7140 2.00000
10 -9.9101 2.00000
11 -9.6020 2.00000
12 -9.2560 2.00000
13 -9.1630 2.00000
14 -8.8247 2.00000
15 -8.5565 2.00000
16 -8.3745 2.00000
17 -8.1312 2.00000
18 -7.5079 2.00000
19 -7.4599 2.00000
20 -7.0607 2.00000
21 -6.9889 2.00000
22 -6.3794 2.00007
23 -6.1860 2.00769
24 -6.0083 2.06846
25 -5.8938 1.95105
26 0.2344 0.00000
27 0.3153 0.00000
28 0.5689 0.00000
29 0.7366 0.00000
30 0.8483 0.00000
31 0.9649 0.00000
32 1.2209 0.00000
33 1.4004 0.00000
34 1.5259 0.00000
35 1.6507 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3057 2.00000
2 -23.7873 2.00000
3 -23.6907 2.00000
4 -23.1365 2.00000
5 -14.3243 2.00000
6 -13.1157 2.00000
7 -12.9935 2.00000
8 -11.2422 2.00000
9 -10.7066 2.00000
10 -9.9279 2.00000
11 -9.6080 2.00000
12 -9.2661 2.00000
13 -9.1603 2.00000
14 -8.8251 2.00000
15 -8.5522 2.00000
16 -8.3408 2.00000
17 -8.1455 2.00000
18 -7.5033 2.00000
19 -7.4489 2.00000
20 -7.0615 2.00000
21 -6.9870 2.00000
22 -6.3779 2.00007
23 -6.2105 2.00475
24 -6.0159 2.06635
25 -5.8843 1.92007
26 0.3048 0.00000
27 0.4594 0.00000
28 0.5712 0.00000
29 0.6637 0.00000
30 0.9743 0.00000
31 1.0716 0.00000
32 1.2430 0.00000
33 1.3079 0.00000
34 1.5432 0.00000
35 1.6359 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
13.682 -16.764 -0.043 -0.021 0.007 0.054 0.026 -0.008
-16.764 20.570 0.054 0.027 -0.008 -0.068 -0.033 0.011
-0.043 0.054 -10.255 0.014 -0.042 12.669 -0.019 0.057
-0.021 0.027 0.014 -10.253 0.059 -0.019 12.666 -0.079
0.007 -0.008 -0.042 0.059 -10.347 0.057 -0.079 12.791
0.054 -0.068 12.669 -0.019 0.057 -15.570 0.025 -0.076
0.026 -0.033 -0.019 12.666 -0.079 0.025 -15.565 0.106
-0.008 0.011 0.057 -0.079 12.791 -0.076 0.106 -15.734
total augmentation occupancy for first ion, spin component: 1
3.016 0.576 0.150 0.073 -0.023 0.061 0.029 -0.009
0.576 0.141 0.139 0.067 -0.021 0.028 0.013 -0.004
0.150 0.139 2.277 -0.029 0.083 0.286 -0.020 0.058
0.073 0.067 -0.029 2.286 -0.123 -0.019 0.284 -0.082
-0.023 -0.021 0.083 -0.123 2.462 0.058 -0.082 0.411
0.061 0.028 0.286 -0.019 0.058 0.040 -0.006 0.016
0.029 0.013 -0.020 0.284 -0.082 -0.006 0.041 -0.023
-0.009 -0.004 0.058 -0.082 0.411 0.016 -0.023 0.077
------------------------ 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 110.88744 1306.12203 -260.13673 -67.53062 -106.88334 -727.74336
Hartree 828.72456 1725.52237 571.16884 -56.86953 -69.85438 -480.34704
E(xc) -204.78003 -204.03163 -205.14511 -0.09398 -0.17827 -0.64836
Local -1518.53514 -3588.52879 -901.21815 125.26427 172.33471 1186.17981
n-local 13.50841 14.89449 15.78919 1.24233 0.27857 0.42193
augment 7.81256 6.87473 7.87206 -0.22970 0.11991 0.66548
Kinetic 751.76555 733.35395 760.39868 -4.61991 4.67848 22.22583
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0836012 1.7402094 -3.7381563 -2.8371470 0.4956759 0.7542854
in kB -4.9404759 2.7881241 -5.9891893 -4.5456126 0.7941607 1.2084989
external PRESSURE = -2.7138470 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
-----------------------------------------------------------------------------------------------
-.438E+02 0.196E+03 0.669E+02 0.465E+02 -.214E+03 -.754E+02 -.257E+01 0.174E+02 0.844E+01 0.110E-03 -.507E-04 0.104E-03
-.135E+03 -.403E+02 0.149E+03 0.137E+03 0.411E+02 -.164E+03 -.199E+01 -.122E+01 0.146E+02 0.134E-03 -.128E-03 -.757E-04
0.730E+02 0.677E+02 -.202E+03 -.684E+02 -.738E+02 0.222E+03 -.454E+01 0.598E+01 -.204E+02 0.263E-04 -.175E-04 0.225E-03
0.114E+03 -.124E+03 0.266E+02 -.126E+03 0.128E+03 -.374E+02 0.125E+02 -.415E+01 0.107E+02 -.270E-03 0.165E-03 0.723E-04
0.117E+03 0.148E+03 -.105E+02 -.120E+03 -.149E+03 0.103E+02 0.244E+01 0.189E+01 0.337E+00 -.449E-03 0.155E-03 0.531E-03
-.173E+03 0.779E+02 0.382E+02 0.176E+03 -.780E+02 -.390E+02 -.311E+01 0.665E-01 0.764E+00 0.387E-03 0.500E-03 -.236E-03
0.105E+03 -.880E+02 -.139E+03 -.107E+03 0.895E+02 0.142E+03 0.164E+01 -.151E+01 -.254E+01 0.124E-03 -.131E-03 -.209E-03
-.657E+02 -.167E+03 0.628E+02 0.714E+02 0.167E+03 -.643E+02 -.622E+01 -.152E+00 0.182E+01 -.155E-03 -.202E-03 0.955E-04
0.108E+02 0.426E+02 -.272E+02 -.108E+02 -.453E+02 0.290E+02 0.596E-01 0.269E+01 -.177E+01 -.184E-04 -.592E-04 0.351E-04
0.459E+02 0.159E+02 0.276E+02 -.483E+02 -.158E+02 -.297E+02 0.247E+01 -.998E-01 0.198E+01 -.499E-04 -.385E-05 0.459E-05
-.309E+02 0.230E+02 0.419E+02 0.322E+02 -.244E+02 -.448E+02 -.120E+01 0.117E+01 0.280E+01 0.470E-04 -.315E-04 -.724E-04
-.462E+02 0.776E+01 -.289E+02 0.483E+02 -.774E+01 0.313E+02 -.207E+01 -.923E-01 -.237E+01 0.492E-04 0.150E-04 0.411E-04
0.514E+02 -.146E+02 -.131E+02 -.545E+02 0.151E+02 0.131E+02 0.314E+01 -.499E+00 0.708E-02 -.302E-04 -.658E-05 0.199E-04
-.834E+01 -.248E+02 -.487E+02 0.973E+01 0.261E+02 0.512E+02 -.138E+01 -.129E+01 -.255E+01 0.107E-04 0.270E-04 0.266E-04
-.340E+00 -.410E+02 0.190E+02 0.209E+01 0.444E+02 -.211E+02 -.239E+01 -.302E+01 0.239E+01 0.101E-04 0.270E-04 0.363E-04
-.521E+01 -.287E+02 0.465E+02 0.478E+01 0.299E+02 -.490E+02 -.879E-01 -.117E+01 0.288E+01 0.181E-04 0.417E-04 -.417E-04
-.377E+02 -.346E+02 -.190E+02 0.396E+02 0.362E+02 0.208E+02 -.204E+01 -.164E+01 -.177E+01 -.294E-05 0.439E-04 0.203E-04
0.310E+02 -.319E+02 -.295E+01 -.334E+02 0.304E+02 0.482E+01 0.287E+01 0.280E+01 -.251E+01 0.182E-04 -.243E-04 0.495E-04
-----------------------------------------------------------------------------------------------
0.248E+01 -.172E+02 -.128E+02 -.711E-14 -.139E-12 0.444E-14 -.248E+01 0.172E+02 0.128E+02 -.395E-04 0.319E-03 0.627E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70050 2.26312 4.90977 0.122318 -0.051819 -0.088908
5.53960 4.72320 4.12872 0.579037 -0.400071 -0.175009
3.23609 3.53227 6.76959 -0.010457 -0.062558 0.111888
3.56283 5.80082 5.32942 0.371094 -0.330241 -0.129943
3.30360 2.23280 5.76389 -0.127133 0.069854 0.109939
5.97972 3.20068 4.48269 0.023132 -0.124273 -0.055579
2.94480 5.15045 6.71183 0.021068 -0.006833 -0.080307
4.96164 6.20373 4.45821 -0.433019 -0.346971 0.354464
3.27794 0.99562 6.58003 0.030635 -0.028741 0.057628
2.14695 2.28082 4.83110 -0.014102 -0.022879 -0.102931
6.53228 2.65347 3.23027 0.159575 -0.223139 -0.079082
6.96033 3.23764 5.60328 0.040258 -0.077571 0.027528
1.47524 5.38910 6.70375 0.051160 0.013725 -0.037096
3.59621 5.75952 7.90446 0.005785 -0.004378 -0.039248
3.74223 8.00766 4.54982 -0.641419 0.359697 0.297812
4.93879 6.79932 3.07696 -0.512135 0.023282 0.394733
5.91160 6.97971 5.30842 -0.147708 -0.023764 0.064076
3.29050 7.51523 4.96837 0.481910 1.236679 -0.629966
-----------------------------------------------------------------------------------
total drift: -0.001725 -0.000645 -0.013453
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4879762977 eV
energy without entropy= -90.5156090079 energy(sigma->0) = -90.49718720
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.976 0.005 4.217
2 1.235 2.997 0.005 4.237
3 1.238 2.971 0.005 4.215
4 1.237 2.967 0.005 4.209
5 0.673 0.963 0.309 1.945
6 0.673 0.968 0.317 1.958
7 0.672 0.955 0.305 1.931
8 0.669 0.931 0.296 1.896
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.154 0.001 0.000 0.154
12 0.152 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.149 0.001 0.000 0.150
17 0.151 0.001 0.000 0.152
18 0.146 0.002 0.000 0.148
--------------------------------------------------
tot 9.15 15.74 1.25 26.14
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.846
User time (sec): 160.902
System time (sec): 0.944
Elapsed time (sec): 162.355
Maximum memory used (kb): 890164.
Average memory used (kb): N/A
Minor page faults: 180077
Major page faults: 0
Voluntary context switches: 4142