iterations/neb0_image03_iter169_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 04:22:19
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.460 0.260 0.494- 5 1.64 6 1.64
2 0.529 0.493 0.373- 6 1.64 8 1.65
3 0.309 0.350 0.699- 5 1.64 7 1.65
4 0.325 0.608 0.616- 18 0.97 7 1.67
5 0.325 0.236 0.583- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.582 0.350 0.432- 11 1.49 12 1.50 2 1.64 1 1.64
7 0.262 0.505 0.731- 14 1.48 13 1.49 3 1.65 4 1.67
8 0.557 0.656 0.364- 15 1.48 17 1.48 16 1.49 2 1.65
9 0.338 0.102 0.648- 5 1.49
10 0.206 0.240 0.492- 5 1.49
11 0.640 0.272 0.319- 6 1.49
12 0.684 0.375 0.539- 6 1.50
13 0.114 0.516 0.727- 7 1.49
14 0.320 0.538 0.864- 7 1.48
15 0.431 0.724 0.327- 8 1.48
16 0.660 0.681 0.260- 8 1.49
17 0.607 0.708 0.494- 8 1.48
18 0.260 0.661 0.567- 4 0.97
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)
0.459910790 0.259913230 0.493519770
0.528711790 0.493076320 0.373495640
0.308595080 0.349644610 0.699457360
0.324889750 0.608395850 0.616330230
0.324814350 0.235604790 0.583047560
0.582356780 0.349992880 0.432014050
0.262291120 0.504744580 0.731420660
0.556995950 0.655556790 0.364424380
0.338153680 0.102261500 0.648458750
0.206443260 0.239691150 0.491908760
0.640206750 0.272061800 0.319118360
0.684131550 0.374558470 0.539381870
0.113822770 0.516254520 0.726818190
0.320456070 0.537605580 0.863767100
0.431119230 0.723664260 0.327329070
0.659848030 0.680572730 0.259950570
0.607460520 0.707683290 0.493765270
0.259878730 0.661235700 0.566850220
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)
0.45991079 0.25991323 0.49351977
0.52871179 0.49307632 0.37349564
0.30859508 0.34964461 0.69945736
0.32488975 0.60839585 0.61633023
0.32481435 0.23560479 0.58304756
0.58235678 0.34999288 0.43201405
0.26229112 0.50474458 0.73142066
0.55699595 0.65555679 0.36442438
0.33815368 0.10226150 0.64845875
0.20644326 0.23969115 0.49190876
0.64020675 0.27206180 0.31911836
0.68413155 0.37455847 0.53938187
0.11382277 0.51625452 0.72681819
0.32045607 0.53760558 0.86376710
0.43111923 0.72366426 0.32732907
0.65984803 0.68057273 0.25995057
0.60746052 0.70768329 0.49376527
0.25987873 0.66123570 0.56685022
position of ions in cartesian coordinates (Angst):
4.59910790 2.59913230 4.93519770
5.28711790 4.93076320 3.73495640
3.08595080 3.49644610 6.99457360
3.24889750 6.08395850 6.16330230
3.24814350 2.35604790 5.83047560
5.82356780 3.49992880 4.32014050
2.62291120 5.04744580 7.31420660
5.56995950 6.55556790 3.64424380
3.38153680 1.02261500 6.48458750
2.06443260 2.39691150 4.91908760
6.40206750 2.72061800 3.19118360
6.84131550 3.74558470 5.39381870
1.13822770 5.16254520 7.26818190
3.20456070 5.37605580 8.63767100
4.31119230 7.23664260 3.27329070
6.59848030 6.80572730 2.59950570
6.07460520 7.07683290 4.93765270
2.59878730 6.61235700 5.66850220
--------------------------------------------------------------------------------------------------------
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 1343
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3640574E+03 (-0.1432076E+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 = 881.99684387
-Hartree energ DENC = -2677.17342437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79488278
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00348193
eigenvalues EBANDS = -273.28227873
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.05735961 eV
energy without entropy = 364.06084154 energy(sigma->0) = 364.05852025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3640033E+03 (-0.3537956E+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 = 881.99684387
-Hartree energ DENC = -2677.17342437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79488278
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00392340
eigenvalues EBANDS = -637.29303244
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.05401123 eV
energy without entropy = 0.05008783 energy(sigma->0) = 0.05270343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9622209E+02 (-0.9591919E+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 = 881.99684387
-Hartree energ DENC = -2677.17342437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79488278
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02279208
eigenvalues EBANDS = -733.53398891
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.16807656 eV
energy without entropy = -96.19086864 energy(sigma->0) = -96.17567392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4077881E+01 (-0.4067785E+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 = 881.99684387
-Hartree energ DENC = -2677.17342437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79488278
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02532380
eigenvalues EBANDS = -737.61440159
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24595751 eV
energy without entropy = -100.27128132 energy(sigma->0) = -100.25439878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8031551E-01 (-0.8028301E-01)
number of electron 50.0000124 magnetization
augmentation part 2.6692128 magnetization
Broyden mixing:
rms(total) = 0.22186E+01 rms(broyden)= 0.22176E+01
rms(prec ) = 0.27311E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 881.99684387
-Hartree energ DENC = -2677.17342437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79488278
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02497381
eigenvalues EBANDS = -737.69436711
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32627303 eV
energy without entropy = -100.35124684 energy(sigma->0) = -100.33459763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8613332E+01 (-0.3095488E+01)
number of electron 50.0000107 magnetization
augmentation part 2.1084423 magnetization
Broyden mixing:
rms(total) = 0.11664E+01 rms(broyden)= 0.11660E+01
rms(prec ) = 0.13020E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1682
1.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 881.99684387
-Hartree energ DENC = -2780.57777989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.53873045
PAW double counting = 3098.73876793 -3037.14784931
entropy T*S EENTRO = 0.03192006
eigenvalues EBANDS = -630.92872557
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71294126 eV
energy without entropy = -91.74486132 energy(sigma->0) = -91.72358128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8373241E+00 (-0.1836325E+00)
number of electron 50.0000105 magnetization
augmentation part 2.0208984 magnetization
Broyden mixing:
rms(total) = 0.48410E+00 rms(broyden)= 0.48403E+00
rms(prec ) = 0.59295E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2635
1.1375 1.3896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 881.99684387
-Hartree energ DENC = -2807.48136392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.64551156
PAW double counting = 4716.24475263 -4654.76439305
entropy T*S EENTRO = 0.03324623
eigenvalues EBANDS = -605.18536570
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87561718 eV
energy without entropy = -90.90886342 energy(sigma->0) = -90.88669926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3972893E+00 (-0.5514911E-01)
number of electron 50.0000105 magnetization
augmentation part 2.0426065 magnetization
Broyden mixing:
rms(total) = 0.16956E+00 rms(broyden)= 0.16953E+00
rms(prec ) = 0.23553E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4579
2.1636 1.1050 1.1050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 881.99684387
-Hartree energ DENC = -2823.04472473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.89400010
PAW double counting = 5430.77931485 -5369.30103247
entropy T*S EENTRO = 0.02865391
eigenvalues EBANDS = -590.46653455
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47832784 eV
energy without entropy = -90.50698175 energy(sigma->0) = -90.48787914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9931112E-01 (-0.1249682E-01)
number of electron 50.0000105 magnetization
augmentation part 2.0467766 magnetization
Broyden mixing:
rms(total) = 0.45526E-01 rms(broyden)= 0.45498E-01
rms(prec ) = 0.93562E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4772
2.3507 1.1348 1.1348 1.2885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 881.99684387
-Hartree energ DENC = -2838.93201704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.89792055
PAW double counting = 5715.15651603 -5653.73033190
entropy T*S EENTRO = 0.02318620
eigenvalues EBANDS = -575.42628561
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37901672 eV
energy without entropy = -90.40220291 energy(sigma->0) = -90.38674545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8492394E-02 (-0.5927707E-02)
number of electron 50.0000104 magnetization
augmentation part 2.0363248 magnetization
Broyden mixing:
rms(total) = 0.37450E-01 rms(broyden)= 0.37430E-01
rms(prec ) = 0.66063E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4624
2.0114 2.0114 0.9580 1.1656 1.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 881.99684387
-Hartree energ DENC = -2846.76498901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24163967
PAW double counting = 5753.31032808 -5691.89896923
entropy T*S EENTRO = 0.01977297
eigenvalues EBANDS = -567.91030187
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37052432 eV
energy without entropy = -90.39029730 energy(sigma->0) = -90.37711531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3374128E-02 (-0.1534691E-02)
number of electron 50.0000105 magnetization
augmentation part 2.0431982 magnetization
Broyden mixing:
rms(total) = 0.15145E-01 rms(broyden)= 0.15133E-01
rms(prec ) = 0.40745E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5103
2.5940 2.0979 0.9915 1.1504 1.1141 1.1141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 881.99684387
-Hartree energ DENC = -2847.79791375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.17748673
PAW double counting = 5695.21745883 -5633.76731114
entropy T*S EENTRO = 0.01933744
eigenvalues EBANDS = -566.85495162
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37389845 eV
energy without entropy = -90.39323589 energy(sigma->0) = -90.38034426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1175485E-02 (-0.6945848E-03)
number of electron 50.0000105 magnetization
augmentation part 2.0420398 magnetization
Broyden mixing:
rms(total) = 0.15177E-01 rms(broyden)= 0.15171E-01
rms(prec ) = 0.28312E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5168
2.8041 2.4749 0.8856 1.1451 1.1451 1.0814 1.0814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 881.99684387
-Hartree energ DENC = -2851.96354062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32712392
PAW double counting = 5707.40824546 -5645.95614664
entropy T*S EENTRO = 0.01746511
eigenvalues EBANDS = -562.84021623
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37507394 eV
energy without entropy = -90.39253905 energy(sigma->0) = -90.38089564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.3092736E-02 (-0.7699630E-03)
number of electron 50.0000104 magnetization
augmentation part 2.0382797 magnetization
Broyden mixing:
rms(total) = 0.10502E-01 rms(broyden)= 0.10491E-01
rms(prec ) = 0.19082E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5245
2.9722 2.5421 1.3720 1.1677 1.1677 0.9471 1.0135 1.0135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 881.99684387
-Hartree energ DENC = -2853.58645957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35098726
PAW double counting = 5699.48777034 -5638.03348408
entropy T*S EENTRO = 0.01574917
eigenvalues EBANDS = -561.24472485
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37816667 eV
energy without entropy = -90.39391584 energy(sigma->0) = -90.38341640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3663647E-02 (-0.2143897E-03)
number of electron 50.0000104 magnetization
augmentation part 2.0394509 magnetization
Broyden mixing:
rms(total) = 0.87659E-02 rms(broyden)= 0.87640E-02
rms(prec ) = 0.13446E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6505
3.8612 2.4026 2.4026 1.1875 1.1875 0.9868 0.9042 0.9612 0.9612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 881.99684387
-Hartree energ DENC = -2854.35879443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35234794
PAW double counting = 5696.86905110 -5635.40588938
entropy T*S EENTRO = 0.01498420
eigenvalues EBANDS = -560.48552481
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38183032 eV
energy without entropy = -90.39681452 energy(sigma->0) = -90.38682505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1985900E-02 (-0.5932064E-04)
number of electron 50.0000104 magnetization
augmentation part 2.0391774 magnetization
Broyden mixing:
rms(total) = 0.46420E-02 rms(broyden)= 0.46409E-02
rms(prec ) = 0.77642E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7726
5.1872 2.7279 2.2619 1.0479 1.0479 1.1555 1.1555 1.2281 0.9572 0.9572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 881.99684387
-Hartree energ DENC = -2855.04180385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36750564
PAW double counting = 5697.42653910 -5635.96506924
entropy T*S EENTRO = 0.01474679
eigenvalues EBANDS = -559.81772972
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38381622 eV
energy without entropy = -90.39856301 energy(sigma->0) = -90.38873182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1953177E-02 (-0.7075594E-04)
number of electron 50.0000104 magnetization
augmentation part 2.0402620 magnetization
Broyden mixing:
rms(total) = 0.27307E-02 rms(broyden)= 0.27262E-02
rms(prec ) = 0.45126E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7762
5.7597 2.8057 2.3145 1.0808 1.0808 1.1829 1.1829 1.1617 1.1617 0.9039
0.9039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 881.99684387
-Hartree energ DENC = -2854.94518225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34940522
PAW double counting = 5695.34920313 -5633.88556338
entropy T*S EENTRO = 0.01476830
eigenvalues EBANDS = -559.90039549
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38576940 eV
energy without entropy = -90.40053770 energy(sigma->0) = -90.39069217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.8703380E-03 (-0.9735373E-05)
number of electron 50.0000104 magnetization
augmentation part 2.0401364 magnetization
Broyden mixing:
rms(total) = 0.15798E-02 rms(broyden)= 0.15795E-02
rms(prec ) = 0.27393E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8927
6.3488 3.0866 2.3498 2.1267 1.4716 1.0877 1.0877 1.1538 1.1538 0.9269
0.9597 0.9597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 881.99684387
-Hartree energ DENC = -2855.01779938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35016929
PAW double counting = 5696.80988924 -5635.34693447
entropy T*S EENTRO = 0.01463393
eigenvalues EBANDS = -559.82859340
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38663973 eV
energy without entropy = -90.40127367 energy(sigma->0) = -90.39151771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.8911621E-03 (-0.1900830E-04)
number of electron 50.0000104 magnetization
augmentation part 2.0400055 magnetization
Broyden mixing:
rms(total) = 0.10976E-02 rms(broyden)= 0.10966E-02
rms(prec ) = 0.15414E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8871
6.7902 3.5018 2.5539 2.1125 1.1319 1.1319 1.0276 1.0276 1.1401 1.1401
1.1037 0.9354 0.9354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 881.99684387
-Hartree energ DENC = -2854.98649203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34637142
PAW double counting = 5697.76766018 -5636.30494737
entropy T*S EENTRO = 0.01454516
eigenvalues EBANDS = -559.85666331
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38753090 eV
energy without entropy = -90.40207606 energy(sigma->0) = -90.39237928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1105096E-03 (-0.1207994E-05)
number of electron 50.0000104 magnetization
augmentation part 2.0399961 magnetization
Broyden mixing:
rms(total) = 0.51141E-03 rms(broyden)= 0.51133E-03
rms(prec ) = 0.83284E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9468
7.2973 4.0190 2.5583 2.2710 1.2691 1.2691 1.0901 1.0901 1.2652 1.1718
1.1718 0.9282 0.9271 0.9271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 881.99684387
-Hartree energ DENC = -2854.98316492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34615988
PAW double counting = 5698.37078752 -5636.90838141
entropy T*S EENTRO = 0.01457086
eigenvalues EBANDS = -559.85960839
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38764141 eV
energy without entropy = -90.40221227 energy(sigma->0) = -90.39249836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 556
total energy-change (2. order) :-0.1272756E-03 (-0.3641511E-05)
number of electron 50.0000104 magnetization
augmentation part 2.0399194 magnetization
Broyden mixing:
rms(total) = 0.81593E-03 rms(broyden)= 0.81532E-03
rms(prec ) = 0.10671E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9023
7.3323 4.1042 2.6366 2.4789 1.6078 1.1432 1.1432 1.1798 1.1798 1.1716
1.0016 1.0016 0.9000 0.8272 0.8272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 881.99684387
-Hartree energ DENC = -2854.98420000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34597804
PAW double counting = 5698.23736960 -5636.77508388
entropy T*S EENTRO = 0.01457705
eigenvalues EBANDS = -559.85840454
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38776868 eV
energy without entropy = -90.40234573 energy(sigma->0) = -90.39262770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4309124E-04 (-0.5643313E-06)
number of electron 50.0000104 magnetization
augmentation part 2.0398943 magnetization
Broyden mixing:
rms(total) = 0.46952E-03 rms(broyden)= 0.46946E-03
rms(prec ) = 0.62623E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9293
7.6975 4.4306 2.7430 2.4157 1.7947 1.2397 1.2397 1.0577 1.0577 1.1882
1.1882 1.2253 0.9048 0.9048 0.8908 0.8908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 881.99684387
-Hartree energ DENC = -2854.98336665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34614404
PAW double counting = 5697.93885211 -5636.47655157
entropy T*S EENTRO = 0.01454361
eigenvalues EBANDS = -559.85942838
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38781177 eV
energy without entropy = -90.40235538 energy(sigma->0) = -90.39265964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 586
total energy-change (2. order) :-0.2057852E-04 (-0.2480400E-05)
number of electron 50.0000104 magnetization
augmentation part 2.0398742 magnetization
Broyden mixing:
rms(total) = 0.80912E-03 rms(broyden)= 0.80834E-03
rms(prec ) = 0.10375E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9228
7.8545 4.8168 2.7567 2.3845 1.9549 1.1083 1.1083 1.2998 1.2998 1.1780
1.1780 0.9938 0.9938 0.9591 0.9591 0.9210 0.9210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 881.99684387
-Hartree energ DENC = -2854.97682574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34604604
PAW double counting = 5697.78020748 -5636.31781280
entropy T*S EENTRO = 0.01450724
eigenvalues EBANDS = -559.86594964
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38783235 eV
energy without entropy = -90.40233959 energy(sigma->0) = -90.39266810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.1057259E-04 (-0.5462744E-06)
number of electron 50.0000104 magnetization
augmentation part 2.0399394 magnetization
Broyden mixing:
rms(total) = 0.41816E-03 rms(broyden)= 0.41807E-03
rms(prec ) = 0.53093E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8936
7.9931 4.9648 2.8950 2.5022 2.1725 0.9313 0.9313 1.2311 1.2311 1.0940
1.0940 1.1789 1.1789 0.9766 0.9766 0.9577 0.9577 0.8187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 881.99684387
-Hartree energ DENC = -2854.96523142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34554278
PAW double counting = 5697.55556210 -5636.09302507
entropy T*S EENTRO = 0.01453175
eigenvalues EBANDS = -559.87721814
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38784292 eV
energy without entropy = -90.40237467 energy(sigma->0) = -90.39268684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3098304E-05 (-0.4158550E-06)
number of electron 50.0000104 magnetization
augmentation part 2.0399394 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 881.99684387
-Hartree energ DENC = -2854.96731602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34568699
PAW double counting = 5697.62345506 -5636.16094629
entropy T*S EENTRO = 0.01453619
eigenvalues EBANDS = -559.87525702
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38784602 eV
energy without entropy = -90.40238222 energy(sigma->0) = -90.39269142
--------------------------------------------------------------------------------------------------------
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 -79.5951 2 -79.5188 3 -79.6601 4 -79.6847 5 -93.0582
6 -92.9988 7 -93.0949 8 -92.5958 9 -39.5765 10 -39.5363
11 -39.4819 12 -39.4981 13 -39.7692 14 -39.7014 15 -39.7163
16 -39.5441 17 -39.5565 18 -44.0142
E-fermi : -5.6778 XC(G=0): -2.6595 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2098 2.00000
2 -23.9155 2.00000
3 -23.6074 2.00000
4 -23.2656 2.00000
5 -14.0259 2.00000
6 -13.2964 2.00000
7 -12.4675 2.00000
8 -11.4809 2.00000
9 -10.4402 2.00000
10 -9.9485 2.00000
11 -9.3606 2.00000
12 -9.1870 2.00000
13 -8.9756 2.00000
14 -8.7264 2.00000
15 -8.2068 2.00000
16 -8.0576 2.00000
17 -7.7936 2.00000
18 -7.5201 2.00000
19 -7.2345 2.00000
20 -6.9430 2.00000
21 -6.6511 2.00000
22 -6.3701 2.00001
23 -6.2904 2.00013
24 -6.1102 2.00914
25 -5.8411 1.98849
26 -0.0921 0.00000
27 0.2349 0.00000
28 0.5277 0.00000
29 0.6707 0.00000
30 0.7244 0.00000
31 1.1555 0.00000
32 1.4474 0.00000
33 1.5149 0.00000
34 1.6546 0.00000
35 1.6745 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2102 2.00000
2 -23.9161 2.00000
3 -23.6079 2.00000
4 -23.2661 2.00000
5 -14.0261 2.00000
6 -13.2968 2.00000
7 -12.4679 2.00000
8 -11.4814 2.00000
9 -10.4389 2.00000
10 -9.9499 2.00000
11 -9.3626 2.00000
12 -9.1869 2.00000
13 -8.9746 2.00000
14 -8.7272 2.00000
15 -8.2075 2.00000
16 -8.0580 2.00000
17 -7.7942 2.00000
18 -7.5202 2.00000
19 -7.2363 2.00000
20 -6.9442 2.00000
21 -6.6519 2.00000
22 -6.3722 2.00001
23 -6.2914 2.00013
24 -6.1073 2.00964
25 -5.8456 1.99879
26 0.0434 0.00000
27 0.2933 0.00000
28 0.5060 0.00000
29 0.6080 0.00000
30 0.7352 0.00000
31 0.9572 0.00000
32 1.2987 0.00000
33 1.4353 0.00000
34 1.6603 0.00000
35 1.7474 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2103 2.00000
2 -23.9161 2.00000
3 -23.6079 2.00000
4 -23.2661 2.00000
5 -14.0257 2.00000
6 -13.2967 2.00000
7 -12.4690 2.00000
8 -11.4816 2.00000
9 -10.4372 2.00000
10 -9.9495 2.00000
11 -9.3634 2.00000
12 -9.1903 2.00000
13 -8.9737 2.00000
14 -8.7243 2.00000
15 -8.2077 2.00000
16 -8.0602 2.00000
17 -7.7967 2.00000
18 -7.5214 2.00000
19 -7.2338 2.00000
20 -6.9465 2.00000
21 -6.6496 2.00000
22 -6.3706 2.00001
23 -6.2867 2.00015
24 -6.1139 2.00855
25 -5.8390 1.98327
26 -0.0545 0.00000
27 0.2743 0.00000
28 0.4788 0.00000
29 0.6783 0.00000
30 0.9167 0.00000
31 1.0422 0.00000
32 1.1146 0.00000
33 1.5532 0.00000
34 1.6397 0.00000
35 1.7033 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2104 2.00000
2 -23.9161 2.00000
3 -23.6079 2.00000
4 -23.2660 2.00000
5 -14.0262 2.00000
6 -13.2964 2.00000
7 -12.4681 2.00000
8 -11.4815 2.00000
9 -10.4401 2.00000
10 -9.9491 2.00000
11 -9.3616 2.00000
12 -9.1881 2.00000
13 -8.9741 2.00000
14 -8.7285 2.00000
15 -8.2046 2.00000
16 -8.0604 2.00000
17 -7.7940 2.00000
18 -7.5206 2.00000
19 -7.2369 2.00000
20 -6.9433 2.00000
21 -6.6502 2.00000
22 -6.3708 2.00001
23 -6.2918 2.00013
24 -6.1112 2.00899
25 -5.8419 1.99042
26 -0.0475 0.00000
27 0.2498 0.00000
28 0.5126 0.00000
29 0.6878 0.00000
30 0.7512 0.00000
31 1.0955 0.00000
32 1.2799 0.00000
33 1.4904 0.00000
34 1.5268 0.00000
35 1.7495 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2102 2.00000
2 -23.9161 2.00000
3 -23.6079 2.00000
4 -23.2661 2.00000
5 -14.0257 2.00000
6 -13.2966 2.00000
7 -12.4690 2.00000
8 -11.4818 2.00000
9 -10.4356 2.00000
10 -9.9504 2.00000
11 -9.3649 2.00000
12 -9.1896 2.00000
13 -8.9722 2.00000
14 -8.7247 2.00000
15 -8.2078 2.00000
16 -8.0602 2.00000
17 -7.7968 2.00000
18 -7.5209 2.00000
19 -7.2346 2.00000
20 -6.9469 2.00000
21 -6.6495 2.00000
22 -6.3716 2.00001
23 -6.2870 2.00014
24 -6.1101 2.00917
25 -5.8427 1.99212
26 0.0595 0.00000
27 0.3175 0.00000
28 0.5663 0.00000
29 0.5882 0.00000
30 0.8179 0.00000
31 1.0372 0.00000
32 1.1641 0.00000
33 1.3582 0.00000
34 1.4541 0.00000
35 1.6756 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2102 2.00000
2 -23.9160 2.00000
3 -23.6080 2.00000
4 -23.2661 2.00000
5 -14.0258 2.00000
6 -13.2964 2.00000
7 -12.4693 2.00000
8 -11.4817 2.00000
9 -10.4367 2.00000
10 -9.9496 2.00000
11 -9.3639 2.00000
12 -9.1909 2.00000
13 -8.9714 2.00000
14 -8.7259 2.00000
15 -8.2049 2.00000
16 -8.0624 2.00000
17 -7.7965 2.00000
18 -7.5213 2.00000
19 -7.2354 2.00000
20 -6.9459 2.00000
21 -6.6480 2.00000
22 -6.3708 2.00001
23 -6.2875 2.00014
24 -6.1140 2.00853
25 -5.8389 1.98310
26 -0.0447 0.00000
27 0.2845 0.00000
28 0.5398 0.00000
29 0.7097 0.00000
30 0.8353 0.00000
31 1.0633 0.00000
32 1.2594 0.00000
33 1.3962 0.00000
34 1.5455 0.00000
35 1.6241 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2102 2.00000
2 -23.9161 2.00000
3 -23.6078 2.00000
4 -23.2661 2.00000
5 -14.0262 2.00000
6 -13.2964 2.00000
7 -12.4682 2.00000
8 -11.4815 2.00000
9 -10.4385 2.00000
10 -9.9499 2.00000
11 -9.3630 2.00000
12 -9.1875 2.00000
13 -8.9727 2.00000
14 -8.7287 2.00000
15 -8.2047 2.00000
16 -8.0604 2.00000
17 -7.7940 2.00000
18 -7.5200 2.00000
19 -7.2378 2.00000
20 -6.9437 2.00000
21 -6.6505 2.00000
22 -6.3722 2.00001
23 -6.2921 2.00012
24 -6.1072 2.00966
25 -5.8457 1.99894
26 0.0465 0.00000
27 0.3045 0.00000
28 0.5456 0.00000
29 0.6526 0.00000
30 0.8217 0.00000
31 1.0099 0.00000
32 1.2295 0.00000
33 1.3949 0.00000
34 1.4784 0.00000
35 1.6689 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2098 2.00000
2 -23.9156 2.00000
3 -23.6075 2.00000
4 -23.2657 2.00000
5 -14.0257 2.00000
6 -13.2961 2.00000
7 -12.4690 2.00000
8 -11.4814 2.00000
9 -10.4349 2.00000
10 -9.9502 2.00000
11 -9.3650 2.00000
12 -9.1899 2.00000
13 -8.9699 2.00000
14 -8.7258 2.00000
15 -8.2045 2.00000
16 -8.0620 2.00000
17 -7.7963 2.00000
18 -7.5200 2.00000
19 -7.2358 2.00000
20 -6.9457 2.00000
21 -6.6475 2.00000
22 -6.3713 2.00001
23 -6.2873 2.00014
24 -6.1096 2.00924
25 -5.8421 1.99079
26 0.0536 0.00000
27 0.3246 0.00000
28 0.5898 0.00000
29 0.6125 0.00000
30 0.9165 0.00000
31 1.0913 0.00000
32 1.2066 0.00000
33 1.3730 0.00000
34 1.3894 0.00000
35 1.7030 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.667 -16.745 -0.032 -0.014 0.007 0.041 0.017 -0.008
-16.745 20.546 0.041 0.018 -0.008 -0.052 -0.022 0.010
-0.032 0.041 -10.231 0.026 -0.049 12.635 -0.035 0.065
-0.014 0.018 0.026 -10.239 0.067 -0.035 12.645 -0.090
0.007 -0.008 -0.049 0.067 -10.313 0.065 -0.090 12.744
0.041 -0.052 12.635 -0.035 0.065 -15.522 0.047 -0.088
0.017 -0.022 -0.035 12.645 -0.090 0.047 -15.535 0.121
-0.008 0.010 0.065 -0.090 12.744 -0.088 0.121 -15.669
total augmentation occupancy for first ion, spin component: 1
3.022 0.580 0.111 0.048 -0.022 0.044 0.019 -0.009
0.580 0.140 0.104 0.045 -0.021 0.020 0.009 -0.004
0.111 0.104 2.280 -0.054 0.097 0.286 -0.036 0.067
0.048 0.045 -0.054 2.308 -0.134 -0.036 0.298 -0.092
-0.022 -0.021 0.097 -0.134 2.448 0.066 -0.092 0.398
0.044 0.020 0.286 -0.036 0.066 0.040 -0.010 0.019
0.019 0.009 -0.036 0.298 -0.092 -0.010 0.045 -0.026
-0.009 -0.004 0.067 -0.092 0.398 0.019 -0.026 0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -88.15266 938.97733 31.17011 19.92851 -154.22788 -619.08487
Hartree 671.45816 1379.70637 803.80191 13.48947 -77.06066 -459.83306
E(xc) -204.17519 -203.49193 -204.29996 -0.01729 -0.26642 -0.27279
Local -1165.38817 -2873.87983 -1423.55963 -38.21438 218.27379 1072.81330
n-local 15.85397 16.65557 16.87474 -0.59723 -0.19137 0.85499
augment 7.49264 6.55363 7.69103 0.42871 0.72005 -0.04426
Kinetic 752.33859 724.39148 757.76981 4.79518 13.17784 5.45344
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0396062 -3.5543230 -3.0189268 -0.1870288 0.4253435 -0.1132622
in kB -4.8699881 -5.6946557 -4.8368561 -0.2996533 0.6814757 -0.1814662
external PRESSURE = -5.1338333 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
-----------------------------------------------------------------------------------------------
-.430E+02 0.161E+03 0.531E+02 0.457E+02 -.174E+03 -.588E+02 -.264E+01 0.133E+02 0.566E+01 -.570E-03 0.442E-03 0.135E-03
-.154E+02 -.404E+02 0.130E+03 -.672E+00 0.371E+02 -.140E+03 0.161E+02 0.333E+01 0.993E+01 -.905E-03 0.235E-03 -.208E-03
0.488E+02 0.817E+02 -.163E+03 -.427E+02 -.890E+02 0.180E+03 -.618E+01 0.757E+01 -.169E+02 -.601E-03 0.575E-03 0.108E-03
-.970E+01 -.154E+03 -.434E+01 0.478E+02 0.152E+03 0.331E+01 -.383E+02 0.180E+01 0.121E+01 -.511E-03 0.225E-03 0.654E-03
0.990E+02 0.146E+03 0.466E+01 -.101E+03 -.148E+03 -.533E+01 0.248E+01 0.222E+01 0.445E+00 -.642E-03 -.187E-03 0.338E-03
-.157E+03 0.635E+02 0.330E+02 0.161E+03 -.641E+02 -.335E+02 -.388E+01 0.528E+00 0.527E+00 -.673E-04 0.942E-03 -.319E-03
0.970E+02 -.572E+02 -.136E+03 -.992E+02 0.590E+02 0.138E+03 0.242E+01 -.185E+01 -.230E+01 -.359E-03 0.441E-03 0.368E-03
-.491E+02 -.142E+03 0.495E+02 0.503E+02 0.145E+03 -.495E+02 -.114E+01 -.366E+01 0.659E-01 -.517E-03 -.638E-03 0.117E-03
0.465E+01 0.455E+02 -.203E+02 -.437E+01 -.482E+02 0.217E+02 -.296E+00 0.284E+01 -.138E+01 -.119E-03 -.897E-04 0.542E-04
0.442E+02 0.154E+02 0.274E+02 -.466E+02 -.153E+02 -.292E+02 0.246E+01 -.756E-01 0.191E+01 -.167E-04 0.212E-04 0.692E-04
-.296E+02 0.279E+02 0.362E+02 0.308E+02 -.295E+02 -.386E+02 -.122E+01 0.166E+01 0.241E+01 -.658E-04 0.125E-03 0.314E-04
-.450E+02 0.128E+01 -.265E+02 0.470E+02 -.788E+00 0.287E+02 -.209E+01 -.491E+00 -.221E+01 0.109E-04 0.829E-04 0.243E-04
0.497E+02 -.851E+01 -.123E+02 -.529E+02 0.871E+01 0.123E+02 0.312E+01 -.230E+00 0.947E-01 0.372E-04 0.713E-04 0.655E-04
-.671E+01 -.152E+02 -.471E+02 0.797E+01 0.159E+02 0.500E+02 -.128E+01 -.708E+00 -.288E+01 -.101E-03 0.845E-04 0.109E-05
0.242E+02 -.303E+02 0.213E+02 -.271E+02 0.319E+02 -.221E+02 0.269E+01 -.147E+01 0.806E+00 -.571E-04 -.109E-03 0.417E-04
-.299E+02 -.185E+02 0.302E+02 0.321E+02 0.191E+02 -.325E+02 -.216E+01 -.522E+00 0.219E+01 -.110E-03 -.103E-03 0.498E-05
-.246E+02 -.285E+02 -.238E+02 0.257E+02 0.297E+02 0.267E+02 -.105E+01 -.111E+01 -.277E+01 -.133E-03 -.770E-04 0.202E-04
0.677E+02 -.662E+02 0.466E+02 -.729E+02 0.707E+02 -.509E+02 0.531E+01 -.458E+01 0.430E+01 -.105E-03 0.628E-04 0.503E-04
-----------------------------------------------------------------------------------------------
0.257E+02 -.186E+02 -.113E+01 0.142E-13 0.142E-12 -.142E-13 -.257E+02 0.186E+02 0.112E+01 -.483E-02 0.210E-02 0.156E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.59911 2.59913 4.93520 0.028691 0.084480 -0.033769
5.28712 4.93076 3.73496 -0.033305 0.015153 -0.020087
3.08595 3.49645 6.99457 -0.081159 0.285590 0.168678
3.24890 6.08396 6.16330 -0.190232 -0.053535 0.182256
3.24814 2.35605 5.83048 0.023788 -0.166564 -0.224980
5.82357 3.49993 4.32014 0.102949 -0.136016 0.062828
2.62291 5.04745 7.31421 0.216697 -0.029030 -0.326964
5.56996 6.55557 3.64424 0.103903 -0.217533 0.065121
3.38154 1.02261 6.48459 -0.020819 0.114741 0.013715
2.06443 2.39691 4.91909 0.038283 0.006889 0.040713
6.40207 2.72062 3.19118 -0.004553 0.000775 0.035053
6.84132 3.74558 5.39382 -0.102437 -0.003721 -0.072480
1.13823 5.16255 7.26818 -0.059230 -0.028484 0.079365
3.20456 5.37606 8.63767 -0.025768 0.025779 0.022546
4.31119 7.23664 3.27329 -0.191803 0.083065 -0.049514
6.59848 6.80573 2.59951 0.047676 0.047762 -0.114206
6.07461 7.07683 4.93765 0.039947 0.063417 0.135881
2.59879 6.61236 5.66850 0.107372 -0.092769 0.035845
-----------------------------------------------------------------------------------
total drift: 0.017340 0.001718 0.000290
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3878460226 eV
energy without entropy= -90.4023822174 energy(sigma->0) = -90.39269142
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.981 0.004 4.219
2 1.234 2.974 0.005 4.213
3 1.236 2.973 0.005 4.214
4 1.245 2.938 0.010 4.194
5 0.670 0.957 0.310 1.936
6 0.668 0.956 0.311 1.935
7 0.675 0.954 0.291 1.919
8 0.688 0.983 0.204 1.876
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.152 0.001 0.000 0.153
16 0.152 0.001 0.000 0.152
17 0.152 0.001 0.000 0.152
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.14 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): 159.439
User time (sec): 158.604
System time (sec): 0.836
Elapsed time (sec): 159.591
Maximum memory used (kb): 894572.
Average memory used (kb): N/A
Minor page faults: 134404
Major page faults: 0
Voluntary context switches: 2491