vasp.6.4.1 05Apr23 (build Apr 16 2023 22:14:57) gamma-only
MD_VERSION_INFO: Compiled 2023-04-16T20:44:05-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/gam from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.10.21 19:57:51
running 4 mpi-ranks, on 1 nodes
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 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 = 60
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 = 1.11 0.73 0.32 0.77
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
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 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 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
POTCAR: PAW_PBE C 08Apr2002
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
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 = 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 = 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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!!)
PAW_PBE C 08Apr2002 :
energy of atom 4 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (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 0.291 0.053 0.782- 10 1.47 20 1.54
2 0.037 0.736 0.193-
3 0.934 0.389 0.369- 11 1.42 6 1.45
4 0.768 0.995 0.623-
5 0.311 0.370 0.647-
6 0.871 0.359 0.407- 3 1.45
7 0.122 0.493 0.643- 18 0.95
8 0.437 0.649 0.673- 14 0.98
9 0.538 0.812 0.918- 22 0.97
10 0.237 0.044 0.849- 1 1.47
11 0.000 0.362 0.351- 3 1.42
12 0.743 0.137 0.001-
13 0.154 0.686 0.055-
14 0.409 0.644 0.727- 8 0.98
15 0.103 0.432 0.998- 29 0.67
16 0.380 0.731 0.625-
17 0.363 0.477 0.758-
18 0.127 0.455 0.593- 7 0.95
19 0.427 0.868 0.322-
20 0.359 0.099 0.796- 1 1.54
21 0.802 0.797 0.045-
22 0.579 0.801 0.886- 9 0.97
23 0.031 0.163 0.168- 27 0.73
24 0.023 0.431 0.674-
25 0.181 0.815 0.577-
26 0.700 0.609 0.223-
27 0.049 0.197 0.141- 23 0.73
28 0.740 0.650 0.614-
29 0.118 0.405 0.027- 15 0.67
30 0.491 0.124 0.446-
31 0.687 0.391 0.694-
32 0.772 0.872 0.996-
33 0.485 0.884 0.142-
34 0.677 0.133 0.953-
35 0.351 0.214 0.320-
36 0.231 0.785 0.341-
37 0.165 0.884 0.262-
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 0.0000000000, 0.0000000000)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.290547910 0.052704700 0.782170900
0.036827980 0.736147330 0.192838260
0.933582090 0.388940960 0.369226220
0.767587870 0.995113650 0.623296210
0.311052250 0.370446700 0.647445650
0.870853050 0.358694590 0.407131260
0.122121700 0.492930100 0.643092080
0.436674260 0.649294310 0.673008130
0.537854750 0.811746410 0.917898620
0.237242640 0.043808240 0.848582870
0.000333190 0.362233090 0.351219650
0.742525460 0.136736610 0.001109980
0.154265130 0.685905200 0.054721510
0.408984530 0.644226620 0.726702060
0.103427720 0.431960430 0.997984310
0.380346210 0.731257730 0.625164960
0.362530550 0.477061830 0.757728470
0.126853370 0.455494780 0.592614630
0.427070180 0.868475560 0.321992850
0.358629550 0.099158370 0.796480410
0.801687880 0.796916220 0.044524760
0.579312250 0.801141530 0.885998420
0.031361150 0.163131000 0.167713090
0.023452560 0.431406210 0.673545510
0.180864640 0.815080160 0.576667430
0.700285820 0.608625640 0.223463610
0.049189950 0.196531660 0.141185010
0.739595870 0.650018150 0.614397460
0.118157620 0.404733730 0.027088840
0.490819330 0.124386290 0.446357580
0.686929130 0.390841310 0.693671360
0.772444350 0.871723920 0.995940950
0.485249870 0.883914140 0.141782530
0.677204730 0.133001530 0.953290450
0.350868140 0.214083730 0.319844120
0.231073030 0.785421870 0.340724370
0.164752000 0.884410680 0.261900540
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
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.050000000 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 68
number of dos NEDOS = 301 number of ions NIONS = 37
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 1586 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 3 7 21 6
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 17.73 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. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; 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 -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= -0.914E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00 12.01
Ionic Valenz
ZVAL = 4.00 6.00 1.00 4.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.77
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 99.0000 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; METHOD = LEGACY
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 = 0.37E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 121.62 820.74
Fermi-wavevector in a.u.,A,eV,Ry = 0.458721 0.866858 2.863011 0.210425
Thomas-Fermi vector in A = 1.444204
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
LIBXC = F Libxc
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
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
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
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
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
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 18
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 : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.29054791 0.05270470 0.78217090
0.03682798 0.73614733 0.19283826
0.93358209 0.38894096 0.36922622
0.76758787 0.99511365 0.62329621
0.31105225 0.37044670 0.64744565
0.87085305 0.35869459 0.40713126
0.12212170 0.49293010 0.64309208
0.43667426 0.64929431 0.67300813
0.53785475 0.81174641 0.91789862
0.23724264 0.04380824 0.84858287
0.00033319 0.36223309 0.35121965
0.74252546 0.13673661 0.00110998
0.15426513 0.68590520 0.05472151
0.40898453 0.64422662 0.72670206
0.10342772 0.43196043 0.99798431
0.38034621 0.73125773 0.62516496
0.36253055 0.47706183 0.75772847
0.12685337 0.45549478 0.59261463
0.42707018 0.86847556 0.32199285
0.35862955 0.09915837 0.79648041
0.80168788 0.79691622 0.04452476
0.57931225 0.80114153 0.88599842
0.03136115 0.16313100 0.16771309
0.02345256 0.43140621 0.67354551
0.18086464 0.81508016 0.57666743
0.70028582 0.60862564 0.22346361
0.04918995 0.19653166 0.14118501
0.73959587 0.65001815 0.61439746
0.11815762 0.40473373 0.02708884
0.49081933 0.12438629 0.44635758
0.68692913 0.39084131 0.69367136
0.77244435 0.87172392 0.99594095
0.48524987 0.88391414 0.14178253
0.67720473 0.13300153 0.95329045
0.35086814 0.21408373 0.31984412
0.23107303 0.78542187 0.34072437
0.16475200 0.88441068 0.26190054
position of ions in cartesian coordinates (Angst):
5.81095820 0.79057050 11.73256350
0.73655960 11.04220995 2.89257390
18.67164180 5.83411440 5.53839330
15.35175740 14.92670475 9.34944315
6.22104500 5.55670050 9.71168475
17.41706100 5.38041885 6.10696890
2.44243400 7.39395150 9.64638120
8.73348520 9.73941465 10.09512195
10.75709500 12.17619615 13.76847930
4.74485280 0.65712360 12.72874305
0.00666380 5.43349635 5.26829475
14.85050920 2.05104915 0.01664970
3.08530260 10.28857800 0.82082265
8.17969060 9.66339930 10.90053090
2.06855440 6.47940645 14.96976465
7.60692420 10.96886595 9.37747440
7.25061100 7.15592745 11.36592705
2.53706740 6.83242170 8.88921945
8.54140360 13.02713340 4.82989275
7.17259100 1.48737555 11.94720615
16.03375760 11.95374330 0.66787140
11.58624500 12.01712295 13.28997630
0.62722300 2.44696500 2.51569635
0.46905120 6.47109315 10.10318265
3.61729280 12.22620240 8.65001145
14.00571640 9.12938460 3.35195415
0.98379900 2.94797490 2.11777515
14.79191740 9.75027225 9.21596190
2.36315240 6.07100595 0.40633260
9.81638660 1.86579435 6.69536370
13.73858260 5.86261965 10.40507040
15.44888700 13.07585880 14.93911425
9.70499740 13.25871210 2.12673795
13.54409460 1.99502295 14.29935675
7.01736280 3.21125595 4.79766180
4.62146060 11.78132805 5.11086555
3.29504000 13.26616020 3.92850810
--------------------------------------------------------------------------------------------------------
use serial FFT for orbitals x direction half grid
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40955
maximum and minimum number of plane-waves per node : 40955 40955
maximum number of plane-waves: 40955
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= 0 IYMIN= -24 IZMIN= -24
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 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 205338. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2536. kBytes
fftplans : 45166. kBytes
grid : 116408. kBytes
one-center: 56. kBytes
wavefun : 11172. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 99.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1499
Maximum index for augmentation-charges 1143 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.7237255E+03 (-0.2459063E+04)
number of electron 99.0000000 magnetization
augmentation part 99.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -411.04596586
-Hartree energ DENC = -3246.85900915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.80395860
PAW double counting = 3386.16459151 -3349.57830902
entropy T*S EENTRO = 0.04297449
eigenvalues EBANDS = -406.61530564
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 723.72546544 eV
energy without entropy = 723.68249095 energy(sigma->0) = 723.71114061
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.5522196E+03 (-0.5295613E+03)
number of electron 99.0000000 magnetization
augmentation part 99.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -411.04596586
-Hartree energ DENC = -3246.85900915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.80395860
PAW double counting = 3386.16459151 -3349.57830902
entropy T*S EENTRO = -0.04256209
eigenvalues EBANDS = -958.74940369
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 171.50583081 eV
energy without entropy = 171.54839290 energy(sigma->0) = 171.52001817
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2578605E+03 (-0.2427913E+03)
number of electron 99.0000000 magnetization
augmentation part 99.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -411.04596586
-Hartree energ DENC = -3246.85900915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.80395860
PAW double counting = 3386.16459151 -3349.57830902
entropy T*S EENTRO = 0.06155333
eigenvalues EBANDS = -1216.71402093
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.35467101 eV
energy without entropy = -86.41622434 energy(sigma->0) = -86.37518879
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.3370662E+02 (-0.3182523E+02)
number of electron 99.0000000 magnetization
augmentation part 99.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -411.04596586
-Hartree energ DENC = -3246.85900915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.80395860
PAW double counting = 3386.16459151 -3349.57830902
entropy T*S EENTRO = 0.05458565
eigenvalues EBANDS = -1250.41367259
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -120.06129035 eV
energy without entropy = -120.11587600 energy(sigma->0) = -120.07948556
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1938949E+01 (-0.1871312E+01)
number of electron 98.9999887 magnetization
augmentation part 5.2076778 magnetization
Broyden mixing:
rms(total) = 0.35085E+01 rms(broyden)= 0.35063E+01
rms(prec ) = 0.41917E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -411.04596586
-Hartree energ DENC = -3246.85900915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.80395860
PAW double counting = 3386.16459151 -3349.57830902
entropy T*S EENTRO = 0.03184876
eigenvalues EBANDS = -1252.32988469
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.00023934 eV
energy without entropy = -122.03208811 energy(sigma->0) = -122.01085560
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 164
total energy-change (2. order) :-0.7919903E+02 (-0.4210150E+02)
number of electron 98.9999943 magnetization
augmentation part 1.4431695 magnetization
Broyden mixing:
rms(total) = 0.71734E+01 rms(broyden)= 0.71673E+01
rms(prec ) = 0.87567E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3062
0.3062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -411.04596586
-Hartree energ DENC = -3442.60244029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.47702095
PAW double counting = 4304.66963884 -4270.18254743
entropy T*S EENTRO = -0.12753434
eigenvalues EBANDS = -1146.19996955
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201.19926718 eV
energy without entropy = -201.07173284 energy(sigma->0) = -201.15675574
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.1000887E+03 (-0.1377278E+02)
number of electron 98.9999906 magnetization
augmentation part 4.3418382 magnetization
Broyden mixing:
rms(total) = 0.26236E+01 rms(broyden)= 0.26129E+01
rms(prec ) = 0.33026E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3458
0.4565 0.2350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -411.04596586
-Hartree energ DENC = -3366.16469277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.98674696
PAW double counting = 4388.06489693 -4352.78279201
entropy T*S EENTRO = -0.15828164
eigenvalues EBANDS = -1119.82296005
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.11051793 eV
energy without entropy = -100.95223629 energy(sigma->0) = -101.05775739
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.5715350E+01 (-0.4504229E+01)
number of electron 98.9999881 magnetization
augmentation part 2.5287590 magnetization
Broyden mixing:
rms(total) = 0.40700E+01 rms(broyden)= 0.40674E+01
rms(prec ) = 0.49772E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2811
0.4550 0.3005 0.0880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -411.04596586
-Hartree energ DENC = -3398.34892198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.67800778
PAW double counting = 4587.41638837 -4552.33775440
entropy T*S EENTRO = -0.18227213
eigenvalues EBANDS = -1082.38718006
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.39516778 eV
energy without entropy = -95.21289565 energy(sigma->0) = -95.33441041
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.3978511E+01 (-0.2650087E+01)
number of electron 98.9999903 magnetization
augmentation part 4.0270120 magnetization
Broyden mixing:
rms(total) = 0.21653E+01 rms(broyden)= 0.21599E+01
rms(prec ) = 0.27144E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3135
0.6471 0.2604 0.2604 0.0861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -411.04596586
-Hartree energ DENC = -3396.53587047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.47566332
PAW double counting = 4627.78936646 -4592.61595538
entropy T*S EENTRO = -0.01527591
eigenvalues EBANDS = -1080.28114924
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41665656 eV
energy without entropy = -91.40138066 energy(sigma->0) = -91.41156459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1947063E+01 (-0.5897092E+01)
number of electron 98.9999905 magnetization
augmentation part 4.0159414 magnetization
Broyden mixing:
rms(total) = 0.23280E+01 rms(broyden)= 0.23263E+01
rms(prec ) = 0.29824E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3109
0.6865 0.3902 0.2712 0.1032 0.1032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -411.04596586
-Hartree energ DENC = -3406.77841274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.72134134
PAW double counting = 4776.61447918 -4741.41571844
entropy T*S EENTRO = -0.04012352
eigenvalues EBANDS = -1072.23185030
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.36371983 eV
energy without entropy = -93.32359631 energy(sigma->0) = -93.35034532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) : 0.1045967E+00 (-0.5382943E+00)
number of electron 98.9999942 magnetization
augmentation part 3.2915800 magnetization
Broyden mixing:
rms(total) = 0.29317E+01 rms(broyden)= 0.29270E+01
rms(prec ) = 0.35613E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3172
0.9294 0.3998 0.1879 0.1879 0.1061 0.0922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -411.04596586
-Hartree energ DENC = -3414.43019690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.06566151
PAW double counting = 4890.65090021 -4855.40081280
entropy T*S EENTRO = 0.12245347
eigenvalues EBANDS = -1065.03369327
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.25912313 eV
energy without entropy = -93.38157660 energy(sigma->0) = -93.29994096
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 164
total energy-change (2. order) : 0.2942158E+01 (-0.5419149E+00)
number of electron 98.9999919 magnetization
augmentation part 3.0270862 magnetization
Broyden mixing:
rms(total) = 0.28670E+01 rms(broyden)= 0.28629E+01
rms(prec ) = 0.34822E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2856
0.9562 0.3571 0.2017 0.2017 0.1092 0.1092 0.0640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -411.04596586
-Hartree energ DENC = -3409.39387786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.88876446
PAW double counting = 5013.28542064 -4977.83792269
entropy T*S EENTRO = -0.09268124
eigenvalues EBANDS = -1066.93323281
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31696486 eV
energy without entropy = -90.22428362 energy(sigma->0) = -90.28607111
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1031749E+01 (-0.1730168E+01)
number of electron 98.9999837 magnetization
augmentation part 3.3067247 magnetization
Broyden mixing:
rms(total) = 0.29941E+01 rms(broyden)= 0.29899E+01
rms(prec ) = 0.37047E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2836
1.0108 0.3185 0.3185 0.2460 0.1308 0.1308 0.0794 0.0342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -411.04596586
-Hartree energ DENC = -3407.91362143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.75380704
PAW double counting = 5032.64953553 -4997.15527450
entropy T*S EENTRO = -0.03531926
eigenvalues EBANDS = -1069.41440555
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34871353 eV
energy without entropy = -91.31339427 energy(sigma->0) = -91.33694044
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.3049438E+01 (-0.5487501E+00)
number of electron 98.9999906 magnetization
augmentation part 3.8018137 magnetization
Broyden mixing:
rms(total) = 0.14760E+01 rms(broyden)= 0.14719E+01
rms(prec ) = 0.18706E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2994
1.1032 0.4221 0.4221 0.2078 0.2078 0.1084 0.1084 0.0816 0.0328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -411.04596586
-Hartree energ DENC = -3406.40836281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.79425376
PAW double counting = 5073.85794511 -5038.29548855
entropy T*S EENTRO = -0.46852619
eigenvalues EBANDS = -1067.54566109
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.29927512 eV
energy without entropy = -87.83074893 energy(sigma->0) = -88.14309973
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1340017E+01 (-0.9984574E+00)
number of electron 98.9999889 magnetization
augmentation part 2.6957607 magnetization
Broyden mixing:
rms(total) = 0.30885E+01 rms(broyden)= 0.30864E+01
rms(prec ) = 0.38385E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3195
1.3243 0.4759 0.4759 0.2893 0.1979 0.1231 0.1231 0.0913 0.0610 0.0334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -411.04596586
-Hartree energ DENC = -3411.48336452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.93993536
PAW double counting = 5158.75646749 -5123.16741778
entropy T*S EENTRO = -0.13616852
eigenvalues EBANDS = -1064.31530855
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.63929187 eV
energy without entropy = -89.50312335 energy(sigma->0) = -89.59390236
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.1218311E+00 (-0.5796382E+00)
number of electron 98.9999891 magnetization
augmentation part 3.6668632 magnetization
Broyden mixing:
rms(total) = 0.21637E+01 rms(broyden)= 0.21607E+01
rms(prec ) = 0.27980E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3433
1.6693 0.4925 0.4925 0.3751 0.1983 0.1389 0.1197 0.1197 0.0815 0.0553
0.0333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -411.04596586
-Hartree energ DENC = -3410.75081688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.89429944
PAW double counting = 5256.12323925 -5220.43129507
entropy T*S EENTRO = -0.18664169
eigenvalues EBANDS = -1065.17647266
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.76112297 eV
energy without entropy = -89.57448128 energy(sigma->0) = -89.69890908
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.1333540E+01 (-0.8833872E+00)
number of electron 98.9999924 magnetization
augmentation part 3.5568831 magnetization
Broyden mixing:
rms(total) = 0.24310E+01 rms(broyden)= 0.24259E+01
rms(prec ) = 0.30559E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3703
1.9794 0.8313 0.3578 0.3578 0.1978 0.1978 0.1185 0.1185 0.1206 0.0761
0.0550 0.0333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -411.04596586
-Hartree energ DENC = -3415.75041121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.04038419
PAW double counting = 5393.69426827 -5357.93677106
entropy T*S EENTRO = -0.08209697
eigenvalues EBANDS = -1059.15952054
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.42758267 eV
energy without entropy = -88.34548570 energy(sigma->0) = -88.40021701
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3396418E+00 (-0.5567742E+00)
number of electron 98.9999900 magnetization
augmentation part 3.9948879 magnetization
Broyden mixing:
rms(total) = 0.19284E+01 rms(broyden)= 0.19253E+01
rms(prec ) = 0.24006E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3744
2.1240 0.9205 0.3516 0.3516 0.2434 0.2434 0.1219 0.1219 0.1196 0.1038
0.0772 0.0549 0.0333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -411.04596586
-Hartree energ DENC = -3412.43353385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.00287352
PAW double counting = 5487.95564504 -5452.06398858
entropy T*S EENTRO = 0.09425021
eigenvalues EBANDS = -1063.08903546
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.76722447 eV
energy without entropy = -88.86147468 energy(sigma->0) = -88.79864121
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1090389E+01 (-0.1779212E+00)
number of electron 98.9999895 magnetization
augmentation part 4.0201985 magnetization
Broyden mixing:
rms(total) = 0.17697E+01 rms(broyden)= 0.17692E+01
rms(prec ) = 0.21969E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3634
2.1905 0.9363 0.3655 0.3655 0.2439 0.2439 0.1274 0.1274 0.1222 0.1003
0.1003 0.0762 0.0552 0.0333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -411.04596586
-Hartree energ DENC = -3414.37203507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.97619650
PAW double counting = 5530.42667433 -5494.52285280
entropy T*S EENTRO = 0.05190401
eigenvalues EBANDS = -1060.00328751
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.67683588 eV
energy without entropy = -87.72873989 energy(sigma->0) = -87.69413722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.6644504E+00 (-0.1840512E+00)
number of electron 98.9999896 magnetization
augmentation part 4.0147364 magnetization
Broyden mixing:
rms(total) = 0.16036E+01 rms(broyden)= 0.16033E+01
rms(prec ) = 0.19932E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3676
2.2945 0.9411 0.3882 0.3456 0.3456 0.2653 0.1723 0.1723 0.1181 0.1181
0.1173 0.0333 0.0547 0.0762 0.0705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -411.04596586
-Hartree energ DENC = -3415.86643037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.00780465
PAW double counting = 5548.58490746 -5512.69234266
entropy T*S EENTRO = -0.09315409
eigenvalues EBANDS = -1057.71973509
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.01238545 eV
energy without entropy = -86.91923136 energy(sigma->0) = -86.98133409
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1987137E+00 (-0.2572399E+00)
number of electron 98.9999917 magnetization
augmentation part 3.2192715 magnetization
Broyden mixing:
rms(total) = 0.15624E+01 rms(broyden)= 0.15593E+01
rms(prec ) = 0.19442E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3695
2.3632 0.9592 0.3872 0.3872 0.3923 0.3923 0.1710 0.1710 0.1211 0.1211
0.1090 0.1090 0.0761 0.0333 0.0548 0.0642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -411.04596586
-Hartree energ DENC = -3418.15624507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.08397506
PAW double counting = 5579.76214775 -5543.88762325
entropy T*S EENTRO = -0.74077520
eigenvalues EBANDS = -1054.64171572
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.81367179 eV
energy without entropy = -86.07289659 energy(sigma->0) = -86.56674673
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1907173E+00 (-0.1186201E+00)
number of electron 98.9999919 magnetization
augmentation part 3.4727565 magnetization
Broyden mixing:
rms(total) = 0.92495E+00 rms(broyden)= 0.92330E+00
rms(prec ) = 0.11597E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3602
2.3542 1.0033 0.5221 0.3844 0.3844 0.3302 0.1720 0.1720 0.1180 0.1180
0.1276 0.1276 0.0333 0.0835 0.0547 0.0717 0.0654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -411.04596586
-Hartree energ DENC = -3419.96361630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.14928239
PAW double counting = 5610.97490381 -5575.07581260
entropy T*S EENTRO = -0.43377941
eigenvalues EBANDS = -1053.04049706
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.62295453 eV
energy without entropy = -86.18917512 energy(sigma->0) = -86.47836140
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.1224652E+00 (-0.5836644E-01)
number of electron 98.9999906 magnetization
augmentation part 3.3768469 magnetization
Broyden mixing:
rms(total) = 0.79556E+00 rms(broyden)= 0.79372E+00
rms(prec ) = 0.98831E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3625
2.3325 1.1187 0.5627 0.3687 0.3687 0.3934 0.2532 0.1989 0.1390 0.1390
0.1169 0.1169 0.1080 0.0333 0.0822 0.0732 0.0547 0.0648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -411.04596586
-Hartree energ DENC = -3419.43516266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.10605242
PAW double counting = 5610.87136704 -5574.96272186
entropy T*S EENTRO = -0.55752763
eigenvalues EBANDS = -1053.28906133
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.50048937 eV
energy without entropy = -85.94296173 energy(sigma->0) = -86.31464682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1400835E+00 (-0.1756209E+00)
number of electron 98.9999900 magnetization
augmentation part 3.6866686 magnetization
Broyden mixing:
rms(total) = 0.90876E+00 rms(broyden)= 0.90797E+00
rms(prec ) = 0.11841E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3610
2.3046 1.2711 0.5871 0.4762 0.3774 0.3774 0.2970 0.1612 0.1448 0.1448
0.1190 0.1190 0.1173 0.0867 0.0333 0.0736 0.0650 0.0547 0.0494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -411.04596586
-Hartree energ DENC = -3418.44700342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.99727627
PAW double counting = 5608.89329406 -5572.97317527
entropy T*S EENTRO = -0.38928022
eigenvalues EBANDS = -1054.48824895
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.64057289 eV
energy without entropy = -86.25129267 energy(sigma->0) = -86.51081282
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.1486877E+00 (-0.3667946E-01)
number of electron 98.9999897 magnetization
augmentation part 3.6569805 magnetization
Broyden mixing:
rms(total) = 0.53609E+00 rms(broyden)= 0.53561E+00
rms(prec ) = 0.67403E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3709
2.3014 1.4787 0.6071 0.6071 0.3762 0.3762 0.2945 0.2249 0.1458 0.1458
0.1554 0.1164 0.1164 0.1065 0.0879 0.0333 0.0737 0.0649 0.0548 0.0518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -411.04596586
-Hartree energ DENC = -3418.16603483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.97060775
PAW double counting = 5606.46084275 -5570.53910012
entropy T*S EENTRO = -0.53206734
eigenvalues EBANDS = -1054.45269802
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.49188516 eV
energy without entropy = -85.95981783 energy(sigma->0) = -86.31452938
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2711118E-03 (-0.2606558E-01)
number of electron 98.9999897 magnetization
augmentation part 3.6391628 magnetization
Broyden mixing:
rms(total) = 0.43927E+00 rms(broyden)= 0.43892E+00
rms(prec ) = 0.55255E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3794
2.3262 1.6074 0.7085 0.7085 0.3720 0.3720 0.2847 0.2847 0.1595 0.1595
0.1402 0.1402 0.1175 0.1175 0.1035 0.0867 0.0333 0.0737 0.0650 0.0548
0.0518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -411.04596586
-Hartree energ DENC = -3418.04617522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.92567449
PAW double counting = 5608.64701465 -5572.71774676
entropy T*S EENTRO = -0.58507977
eigenvalues EBANDS = -1054.48240831
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.49215628 eV
energy without entropy = -85.90707650 energy(sigma->0) = -86.29712968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1877585E-01 (-0.1148889E-01)
number of electron 98.9999898 magnetization
augmentation part 3.5956182 magnetization
Broyden mixing:
rms(total) = 0.47729E+00 rms(broyden)= 0.47709E+00
rms(prec ) = 0.61038E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3872
2.3627 1.7319 0.9123 0.6859 0.3667 0.3667 0.3156 0.3156 0.1753 0.1753
0.1461 0.1461 0.1161 0.1161 0.1214 0.1027 0.0333 0.0841 0.0737 0.0649
0.0548 0.0515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -411.04596586
-Hartree energ DENC = -3418.92691315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.93085432
PAW double counting = 5614.94407828 -5579.01480706
entropy T*S EENTRO = -0.52817524
eigenvalues EBANDS = -1053.68253391
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.51093212 eV
energy without entropy = -85.98275688 energy(sigma->0) = -86.33487371
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1315988E-01 (-0.2222655E-01)
number of electron 98.9999906 magnetization
augmentation part 3.4010270 magnetization
Broyden mixing:
rms(total) = 0.35505E+00 rms(broyden)= 0.35418E+00
rms(prec ) = 0.45734E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3723
2.3536 1.6240 0.9488 0.6799 0.3652 0.3652 0.3039 0.3039 0.2329 0.1580
0.1580 0.1450 0.1450 0.1166 0.1166 0.1090 0.0333 0.0844 0.0744 0.0744
0.0649 0.0548 0.0517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -411.04596586
-Hartree energ DENC = -3419.52048725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.94009655
PAW double counting = 5620.58624274 -5584.65315556
entropy T*S EENTRO = -0.67419646
eigenvalues EBANDS = -1052.94283690
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.49777224 eV
energy without entropy = -85.82357577 energy(sigma->0) = -86.27304008
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1241038E-01 (-0.7645145E-02)
number of electron 98.9999903 magnetization
augmentation part 3.3818013 magnetization
Broyden mixing:
rms(total) = 0.26743E+00 rms(broyden)= 0.26723E+00
rms(prec ) = 0.32789E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3764
2.3737 1.5544 0.9580 0.7673 0.3754 0.3754 0.3401 0.3401 0.3152 0.2605
0.1481 0.1481 0.1460 0.1460 0.1169 0.1169 0.1053 0.0333 0.0878 0.0812
0.0739 0.0649 0.0548 0.0516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -411.04596586
-Hartree energ DENC = -3419.23508980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.93265612
PAW double counting = 5620.05253144 -5584.11707597
entropy T*S EENTRO = -0.72641732
eigenvalues EBANDS = -1053.15853097
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.48536186 eV
energy without entropy = -85.75894454 energy(sigma->0) = -86.24322275
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1333358E-01 (-0.6146105E-02)
number of electron 98.9999901 magnetization
augmentation part 3.4758725 magnetization
Broyden mixing:
rms(total) = 0.28691E+00 rms(broyden)= 0.28649E+00
rms(prec ) = 0.36860E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4020
2.3796 1.4743 1.4743 0.9082 0.5693 0.3585 0.3585 0.3151 0.3151 0.3181
0.2071 0.1468 0.1468 0.1473 0.1473 0.1169 0.1169 0.1062 0.0333 0.0862
0.0780 0.0742 0.0649 0.0548 0.0516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -411.04596586
-Hartree energ DENC = -3419.34471930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.91434113
PAW double counting = 5622.17087525 -5586.22802144
entropy T*S EENTRO = -0.62312987
eigenvalues EBANDS = -1053.15460584
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.49869544 eV
energy without entropy = -85.87556557 energy(sigma->0) = -86.29098548
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1234730E-01 (-0.1027958E-01)
number of electron 98.9999904 magnetization
augmentation part 3.4544283 magnetization
Broyden mixing:
rms(total) = 0.25683E+00 rms(broyden)= 0.25625E+00
rms(prec ) = 0.32428E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4213
2.4622 2.0778 1.3419 1.0503 0.5977 0.3587 0.3587 0.3532 0.2890 0.2595
0.2595 0.1725 0.1449 0.1449 0.1499 0.1499 0.1168 0.1168 0.1068 0.0333
0.0861 0.0781 0.0742 0.0649 0.0548 0.0516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -411.04596586
-Hartree energ DENC = -3419.22009547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.89044229
PAW double counting = 5623.93312411 -5587.98305678
entropy T*S EENTRO = -0.70022358
eigenvalues EBANDS = -1053.19779796
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.51104274 eV
energy without entropy = -85.81081916 energy(sigma->0) = -86.27763488
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1829755E-01 (-0.1645698E-01)
number of electron 98.9999900 magnetization
augmentation part 3.4762898 magnetization
Broyden mixing:
rms(total) = 0.31123E+00 rms(broyden)= 0.31053E+00
rms(prec ) = 0.39124E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4397
2.4732 2.1923 1.6275 0.9966 0.5820 0.5820 0.3591 0.3591 0.3144 0.3144
0.3048 0.2362 0.1455 0.1455 0.1560 0.1502 0.1502 0.1168 0.1168 0.1068
0.0333 0.0861 0.0780 0.0742 0.0649 0.0548 0.0516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -411.04596586
-Hartree energ DENC = -3419.08257068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.84808442
PAW double counting = 5625.04992049 -5589.08903243
entropy T*S EENTRO = -0.64765745
eigenvalues EBANDS = -1053.37464930
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.52934029 eV
energy without entropy = -85.88168284 energy(sigma->0) = -86.31345448
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.3712564E-02 (-0.1579096E-01)
number of electron 98.9999907 magnetization
augmentation part 3.4364544 magnetization
Broyden mixing:
rms(total) = 0.27498E+00 rms(broyden)= 0.27381E+00
rms(prec ) = 0.33838E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4423
2.4986 2.4986 1.3598 1.0412 0.6320 0.6320 0.3604 0.3604 0.3842 0.2932
0.2932 0.3102 0.2050 0.1464 0.1464 0.1474 0.1474 0.1439 0.1168 0.1168
0.1067 0.0333 0.0861 0.0780 0.0742 0.0649 0.0548 0.0516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -411.04596586
-Hartree energ DENC = -3419.53216201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.85344888
PAW double counting = 5626.79104989 -5590.82937325
entropy T*S EENTRO = -0.65905386
eigenvalues EBANDS = -1052.91610203
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.52562773 eV
energy without entropy = -85.86657387 energy(sigma->0) = -86.30594311
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 172
total energy-change (2. order) : 0.2298849E-02 (-0.5344521E-02)
number of electron 98.9999902 magnetization
augmentation part 3.4791095 magnetization
Broyden mixing:
rms(total) = 0.93103E-01 rms(broyden)= 0.92386E-01
rms(prec ) = 0.11955E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4696
2.5336 2.5336 1.5453 1.1058 1.1058 0.6919 0.3601 0.3601 0.3973 0.3973
0.3019 0.3019 0.2532 0.2118 0.1464 0.1464 0.1480 0.1480 0.1454 0.1168
0.1168 0.1067 0.0333 0.0861 0.0780 0.0742 0.0649 0.0548 0.0516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -411.04596586
-Hartree energ DENC = -3419.13669183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.83256724
PAW double counting = 5624.86587459 -5588.90227212
entropy T*S EENTRO = -0.66882575
eigenvalues EBANDS = -1053.28054565
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.52332888 eV
energy without entropy = -85.85450313 energy(sigma->0) = -86.30038697
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.1504322E-01 (-0.1392813E-02)
number of electron 98.9999899 magnetization
augmentation part 3.5126655 magnetization
Broyden mixing:
rms(total) = 0.19376E+00 rms(broyden)= 0.19353E+00
rms(prec ) = 0.23680E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4892
2.6528 2.6528 1.6617 1.1817 1.1817 0.7620 0.4628 0.4628 0.3601 0.3601
0.3313 0.3085 0.3085 0.2648 0.2056 0.1463 0.1463 0.1481 0.1481 0.1457
0.1168 0.1168 0.1067 0.0333 0.0861 0.0780 0.0742 0.0649 0.0548 0.0516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -411.04596586
-Hartree energ DENC = -3419.17199596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.82255081
PAW double counting = 5625.24025212 -5589.27534397
entropy T*S EENTRO = -0.62922746
eigenvalues EBANDS = -1053.29117229
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.53837210 eV
energy without entropy = -85.90914465 energy(sigma->0) = -86.32862962
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.3272883E-02 (-0.2661967E-02)
number of electron 98.9999905 magnetization
augmentation part 3.4064414 magnetization
Broyden mixing:
rms(total) = 0.19463E+00 rms(broyden)= 0.19411E+00
rms(prec ) = 0.23711E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5126
3.1795 2.5190 2.0503 1.1460 1.1460 0.8989 0.5074 0.5074 0.3600 0.3600
0.3768 0.3019 0.3019 0.2545 0.2545 0.2074 0.1463 0.1463 0.1482 0.1482
0.1460 0.1168 0.1168 0.1067 0.0333 0.0861 0.0780 0.0742 0.0649 0.0548
0.0516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -411.04596586
-Hartree energ DENC = -3419.34205597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.82407107
PAW double counting = 5626.00912177 -5590.04685387
entropy T*S EENTRO = -0.70822470
eigenvalues EBANDS = -1053.04426793
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.54164498 eV
energy without entropy = -85.83342029 energy(sigma->0) = -86.30557009
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.2577800E-02 (-0.3763955E-03)
number of electron 98.9999904 magnetization
augmentation part 3.4477796 magnetization
Broyden mixing:
rms(total) = 0.77740E-01 rms(broyden)= 0.77649E-01
rms(prec ) = 0.95555E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5445
4.1486 2.4341 1.7373 1.7373 0.9553 0.9553 0.6082 0.5364 0.3603 0.3603
0.3758 0.3758 0.3027 0.3027 0.2689 0.2448 0.2022 0.1463 0.1463 0.1482
0.1482 0.1460 0.1168 0.1168 0.1067 0.0333 0.0861 0.0780 0.0742 0.0649
0.0548 0.0516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -411.04596586
-Hartree energ DENC = -3419.26770958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.81326660
PAW double counting = 5626.28639863 -5590.32228178
entropy T*S EENTRO = -0.67945747
eigenvalues EBANDS = -1053.14100384
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.54422278 eV
energy without entropy = -85.86476532 energy(sigma->0) = -86.31773696
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.4308353E-02 (-0.1285780E-03)
number of electron 98.9999903 magnetization
augmentation part 3.4527081 magnetization
Broyden mixing:
rms(total) = 0.64248E-01 rms(broyden)= 0.64200E-01
rms(prec ) = 0.79432E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5600
4.4946 2.4389 1.9610 1.2790 1.2790 0.7497 0.7497 0.5996 0.5996 0.3602
0.3602 0.3930 0.3930 0.3041 0.3041 0.2467 0.2467 0.2022 0.1463 0.1463
0.1482 0.1482 0.1460 0.1168 0.1168 0.1067 0.0333 0.0861 0.0780 0.0742
0.0649 0.0548 0.0516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -411.04596586
-Hartree energ DENC = -3419.22791893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.80560721
PAW double counting = 5626.29359982 -5590.32875332
entropy T*S EENTRO = -0.67891372
eigenvalues EBANDS = -1053.17871684
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.54853114 eV
energy without entropy = -85.86961742 energy(sigma->0) = -86.32222657
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.1932874E-02 (-0.7436576E-03)
number of electron 98.9999902 magnetization
augmentation part 3.4547879 magnetization
Broyden mixing:
rms(total) = 0.81051E-01 rms(broyden)= 0.80826E-01
rms(prec ) = 0.10122E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5747
4.7335 2.4915 2.0856 1.2019 1.2019 1.1567 0.7194 0.6364 0.6364 0.3602
0.3602 0.4135 0.4135 0.3038 0.3038 0.3177 0.2495 0.2357 0.2013 0.1463
0.1463 0.1482 0.1482 0.1460 0.1168 0.1168 0.1067 0.0333 0.0861 0.0780
0.0742 0.0649 0.0548 0.0516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -411.04596586
-Hartree energ DENC = -3419.18986614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.80471137
PAW double counting = 5626.42218940 -5590.45740738
entropy T*S EENTRO = -0.68403874
eigenvalues EBANDS = -1053.21261716
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.55046401 eV
energy without entropy = -85.86642527 energy(sigma->0) = -86.32245110
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.1564913E-02 (-0.2366414E-03)
number of electron 98.9999902 magnetization
augmentation part 3.4548560 magnetization
Broyden mixing:
rms(total) = 0.42663E-01 rms(broyden)= 0.42580E-01
rms(prec ) = 0.53571E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6006
5.1610 2.5133 2.1361 1.7345 1.1312 1.1312 0.8726 0.6001 0.6001 0.4511
0.4511 0.3602 0.3602 0.3734 0.3038 0.3038 0.3346 0.2420 0.2420 0.2018
0.1463 0.1463 0.1482 0.1482 0.1460 0.1168 0.1168 0.1067 0.0333 0.0861
0.0780 0.0742 0.0649 0.0548 0.0516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -411.04596586
-Hartree energ DENC = -3419.21038321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.80292284
PAW double counting = 5626.48232936 -5590.51770921
entropy T*S EENTRO = -0.67465481
eigenvalues EBANDS = -1053.20109855
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.55202892 eV
energy without entropy = -85.87737411 energy(sigma->0) = -86.32714399
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.1226544E-02 (-0.6132069E-04)
number of electron 98.9999902 magnetization
augmentation part 3.4666767 magnetization
Broyden mixing:
rms(total) = 0.32820E-01 rms(broyden)= 0.32753E-01
rms(prec ) = 0.40706E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6313
5.6553 2.4905 2.4905 1.7765 1.2457 1.2457 0.8441 0.8441 0.5384 0.5384
0.4258 0.4258 0.3602 0.3602 0.3356 0.3356 0.3038 0.3038 0.2434 0.2434
0.2019 0.1463 0.1463 0.1482 0.1482 0.1460 0.1168 0.1168 0.1067 0.0333
0.0861 0.0780 0.0742 0.0649 0.0548 0.0516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -411.04596586
-Hartree energ DENC = -3419.15335982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.79923545
PAW double counting = 5626.49134495 -5590.52631787
entropy T*S EENTRO = -0.67244110
eigenvalues EBANDS = -1053.25828173
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.55325547 eV
energy without entropy = -85.88081437 energy(sigma->0) = -86.32910844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.7466937E-03 (-0.4948710E-04)
number of electron 98.9999902 magnetization
augmentation part 3.4667381 magnetization
Broyden mixing:
rms(total) = 0.16738E-01 rms(broyden)= 0.16694E-01
rms(prec ) = 0.21272E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6650
6.0632 3.1101 2.3092 1.6815 1.6815 1.0181 0.9993 0.9993 0.6353 0.5480
0.5480 0.3603 0.3603 0.4122 0.4122 0.3039 0.3039 0.3253 0.3253 0.2433
0.2433 0.2019 0.1463 0.1463 0.1482 0.1482 0.1460 0.1168 0.1168 0.1067
0.0333 0.0861 0.0780 0.0742 0.0649 0.0548 0.0516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -411.04596586
-Hartree energ DENC = -3419.14865652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.79764760
PAW double counting = 5626.67059112 -5590.70541600
entropy T*S EENTRO = -0.67134734
eigenvalues EBANDS = -1053.26338568
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.55400216 eV
energy without entropy = -85.88265483 energy(sigma->0) = -86.33021972
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.6983240E-03 (-0.4120035E-04)
number of electron 98.9999902 magnetization
augmentation part 3.4644231 magnetization
Broyden mixing:
rms(total) = 0.23333E-01 rms(broyden)= 0.23280E-01
rms(prec ) = 0.28669E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6807
6.3389 3.2595 2.2874 2.0608 1.2291 1.2291 1.0765 1.0765 0.6664 0.6664
0.3603 0.3603 0.4623 0.4623 0.4234 0.4234 0.3040 0.3040 0.3475 0.3236
0.2430 0.2430 0.2018 0.1463 0.1463 0.1482 0.1482 0.1460 0.1168 0.1168
0.1067 0.0333 0.0861 0.0780 0.0742 0.0649 0.0548 0.0516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -411.04596586
-Hartree energ DENC = -3419.10252342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.79551615
PAW double counting = 5626.38527211 -5590.42013834
entropy T*S EENTRO = -0.67339846
eigenvalues EBANDS = -1053.30599317
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.55470049 eV
energy without entropy = -85.88130203 energy(sigma->0) = -86.33023433
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.9804175E-04 (-0.2708029E-04)
number of electron 98.9999902 magnetization
augmentation part 3.4640246 magnetization
Broyden mixing:
rms(total) = 0.80044E-02 rms(broyden)= 0.79249E-02
rms(prec ) = 0.10145E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6975
6.5732 3.3712 2.2624 2.2624 1.3150 1.3150 1.0886 1.0886 0.7210 0.7210
0.4913 0.4913 0.3603 0.3603 0.4546 0.4174 0.4174 0.3040 0.3040 0.3380
0.3380 0.2431 0.2431 0.2018 0.1463 0.1463 0.1482 0.1482 0.1460 0.1168
0.1168 0.1067 0.0333 0.0861 0.0780 0.0742 0.0649 0.0548 0.0516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -411.04596586
-Hartree energ DENC = -3419.09965197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.79422331
PAW double counting = 5626.36766111 -5590.40249570
entropy T*S EENTRO = -0.67353887
eigenvalues EBANDS = -1053.30756106
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.55479853 eV
energy without entropy = -85.88125966 energy(sigma->0) = -86.33028557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.2736852E-03 (-0.8490741E-05)
number of electron 98.9999902 magnetization
augmentation part 3.4611693 magnetization
Broyden mixing:
rms(total) = 0.82898E-02 rms(broyden)= 0.82719E-02
rms(prec ) = 0.10292E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7220
6.8540 3.6883 2.3318 2.3318 1.4339 1.4339 1.0257 1.0257 1.0280 0.7244
0.6216 0.4923 0.4923 0.3603 0.3603 0.4209 0.4209 0.3040 0.3040 0.3419
0.3419 0.3354 0.2431 0.2431 0.2018 0.1463 0.1463 0.1482 0.1482 0.1460
0.1168 0.1168 0.1067 0.0333 0.0861 0.0780 0.0742 0.0649 0.0548 0.0516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -411.04596586
-Hartree energ DENC = -3419.09455806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.79334779
PAW double counting = 5626.28317349 -5590.31804296
entropy T*S EENTRO = -0.67377653
eigenvalues EBANDS = -1053.31178058
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.55507221 eV
energy without entropy = -85.88129568 energy(sigma->0) = -86.33048004
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 92
total energy-change (2. order) :-0.8714404E-04 (-0.2508879E-05)
number of electron 98.9999902 magnetization
augmentation part 3.4627573 magnetization
Broyden mixing:
rms(total) = 0.58376E-02 rms(broyden)= 0.58315E-02
rms(prec ) = 0.75909E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7465
7.1127 3.9616 2.5374 2.2875 1.4981 1.4981 1.1024 1.1024 1.0949 0.7365
0.7365 0.6195 0.4729 0.4729 0.3603 0.3603 0.4192 0.4192 0.3040 0.3040
0.3387 0.3387 0.3242 0.2431 0.2431 0.2018 0.1463 0.1463 0.1482 0.1482
0.1460 0.1168 0.1168 0.1067 0.0333 0.0861 0.0780 0.0742 0.0649 0.0548
0.0516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -411.04596586
-Hartree energ DENC = -3419.08231052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.79281760
PAW double counting = 5626.21301302 -5590.24781217
entropy T*S EENTRO = -0.67286977
eigenvalues EBANDS = -1053.32456215
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.55515936 eV
energy without entropy = -85.88228958 energy(sigma->0) = -86.33086943
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.8557590E-04 (-0.2916523E-05)
number of electron 98.9999902 magnetization
augmentation part 3.4651021 magnetization
Broyden mixing:
rms(total) = 0.97450E-02 rms(broyden)= 0.97384E-02
rms(prec ) = 0.12083E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7618
7.3591 4.2141 2.6958 2.1983 1.9284 1.1579 1.1579 1.1277 1.1277 0.8074
0.6543 0.6259 0.6259 0.3603 0.3603 0.4713 0.4713 0.4130 0.4130 0.3040
0.3040 0.3458 0.3322 0.3322 0.2431 0.2431 0.2018 0.1463 0.1463 0.1482
0.1482 0.1460 0.1168 0.1168 0.1067 0.0333 0.0861 0.0780 0.0742 0.0649
0.0548 0.0516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -411.04596586
-Hartree energ DENC = -3419.07258318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.79235859
PAW double counting = 5626.19050129 -5590.22520711
entropy T*S EENTRO = -0.67203038
eigenvalues EBANDS = -1053.33484878
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.55524493 eV
energy without entropy = -85.88321456 energy(sigma->0) = -86.33123481
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 68
total energy-change (2. order) :-0.3630940E-04 (-0.1376421E-05)
number of electron 98.9999902 magnetization
augmentation part 3.4630412 magnetization
Broyden mixing:
rms(total) = 0.24576E-02 rms(broyden)= 0.24427E-02
rms(prec ) = 0.30341E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7749
7.5388 4.3671 2.7987 2.2645 1.9713 1.2639 1.2639 1.0655 1.0655 0.8733
0.8733 0.6827 0.5853 0.4823 0.4823 0.3603 0.3603 0.4151 0.4151 0.3040
0.3040 0.3784 0.3394 0.3394 0.3221 0.2431 0.2431 0.2018 0.1463 0.1463
0.1482 0.1482 0.1460 0.1168 0.1168 0.1067 0.0333 0.0861 0.0780 0.0742
0.0649 0.0548 0.0516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -411.04596586
-Hartree energ DENC = -3419.07112401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.79238956
PAW double counting = 5626.17974601 -5590.21451732
entropy T*S EENTRO = -0.67349909
eigenvalues EBANDS = -1053.33484104
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.55528124 eV
energy without entropy = -85.88178215 energy(sigma->0) = -86.33078155
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 68
total energy-change (2. order) :-0.2809475E-04 (-0.6070008E-06)
number of electron 98.9999902 magnetization
augmentation part 3.4634929 magnetization
Broyden mixing:
rms(total) = 0.17448E-02 rms(broyden)= 0.17394E-02
rms(prec ) = 0.22375E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8031
7.7322 4.6836 3.0004 2.3065 2.1854 1.2869 1.2869 1.1688 1.1688 0.9618
0.9618 0.6471 0.6471 0.6391 0.4768 0.4768 0.3603 0.3603 0.4153 0.4153
0.3040 0.3040 0.3469 0.3469 0.3313 0.3176 0.2431 0.2431 0.2018 0.1463
0.1463 0.1482 0.1482 0.1460 0.1168 0.1168 0.1067 0.0333 0.0861 0.0780
0.0742 0.0649 0.0548 0.0516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -411.04596586
-Hartree energ DENC = -3419.06908121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.79234603
PAW double counting = 5626.16772995 -5590.20253704
entropy T*S EENTRO = -0.67320196
eigenvalues EBANDS = -1053.33712975
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.55530934 eV
energy without entropy = -85.88210738 energy(sigma->0) = -86.33090868
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 68
total energy-change (2. order) :-0.2122574E-04 (-0.3987057E-06)
number of electron 98.9999902 magnetization
augmentation part 3.4635257 magnetization
Broyden mixing:
rms(total) = 0.13621E-02 rms(broyden)= 0.13591E-02
rms(prec ) = 0.17824E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8294
7.7915 4.8953 2.9258 2.4202 2.2051 1.4270 1.1292 1.1292 0.8967 0.8967
0.5832 0.5832 0.5786 0.5786 0.5111 0.4284 0.4284 0.4045 0.2590 0.2590
0.3526 0.3074 0.3074 0.3100 0.2622 0.1757 0.1757 0.0203 0.1243 0.1243
0.1188 0.0892 0.0892 0.0313 0.0377 0.0443 0.0672 0.0672 0.0718 0.0668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -411.04596586
-Hartree energ DENC = -3419.06796091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.79230982
PAW double counting = 5626.16878138 -5590.20361892
entropy T*S EENTRO = -0.67302679
eigenvalues EBANDS = -1053.33837978
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.55533056 eV
energy without entropy = -85.88230377 energy(sigma->0) = -86.33098830
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 68
total energy-change (2. order) :-0.1114257E-04 (-0.2942896E-06)
number of electron 98.9999902 magnetization
augmentation part 3.4633164 magnetization
Broyden mixing:
rms(total) = 0.58282E-03 rms(broyden)= 0.57831E-03
rms(prec ) = 0.71748E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8572
7.9686 5.1933 3.1217 2.3798 2.3798 1.7191 1.1372 1.1372 0.9348 0.8657
0.8657 0.5618 0.5618 0.6334 0.5769 0.5156 0.4346 0.4346 0.3857 0.2560
0.2560 0.3526 0.3041 0.3041 0.3127 0.2542 0.1778 0.1778 0.1233 0.1233
0.1184 0.0203 0.0864 0.0864 0.0311 0.0367 0.0443 0.0673 0.0673 0.0715
0.0673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -411.04596586
-Hartree energ DENC = -3419.06664015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.79227611
PAW double counting = 5626.18535646 -5590.22019425
entropy T*S EENTRO = -0.67322783
eigenvalues EBANDS = -1053.33947669
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.55534171 eV
energy without entropy = -85.88211387 energy(sigma->0) = -86.33093243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 68
total energy-change (2. order) :-0.8435377E-05 (-0.2602589E-06)
number of electron 98.9999902 magnetization
augmentation part 3.4633164 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -411.04596586
-Hartree energ DENC = -3419.06469173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.79220001
PAW double counting = 5626.20421333 -5590.23904577
entropy T*S EENTRO = -0.67314487
eigenvalues EBANDS = -1053.34144576
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.55535014 eV
energy without entropy = -85.88220527 energy(sigma->0) = -86.33096852
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.6991
(the norm of the test charge is 1.0000)
1 -95.1280 2 -96.9241 3 -95.7279 4 -79.7755 5 -80.0178
6 -81.2009 7 -80.0620 8 -80.4130 9 -79.2441 10 -80.6287
11 -44.2023 12 -41.5074 13 -40.8427 14 -43.8844 15 -42.0462
16 -43.0135 17 -42.5643 18 -44.1095 19 -41.1018 20 -42.8095
21 -41.6011 22 -43.1899 23 -41.8558 24 -42.8511 25 -41.2957
26 -41.2665 27 -41.8541 28 -41.5228 29 -42.0528 30 -41.3887
31 -41.4994 32 -62.2856 33 -62.8755 34 -62.4113 35 -62.7050
36 -62.1232 37 -61.8852
E-fermi : -5.6044 XC(G=0): -2.0816 alpha+bet : -0.5389
Fermi energy: -5.6044460633
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9413 2.00000
2 -24.3008 2.00000
3 -23.3270 2.00000
4 -23.1943 2.00000
5 -22.3580 2.00000
6 -20.6378 2.00000
7 -20.4654 2.00000
8 -14.8067 2.00000
9 -14.7309 2.00000
10 -14.3922 2.00000
11 -14.0615 2.00000
12 -14.0176 2.00000
13 -13.7618 2.00000
14 -12.5730 2.00000
15 -12.5261 2.00000
16 -12.2654 2.00000
17 -10.5494 2.00000
18 -10.4846 2.00000
19 -10.0478 2.00000
20 -10.0247 2.00000
21 -9.7423 2.00000
22 -9.4684 2.00000
23 -9.3495 2.00000
24 -9.1881 2.00000
25 -9.0902 2.00000
26 -8.7396 2.00000
27 -8.5062 2.00000
28 -8.2972 2.00000
29 -7.7954 2.00000
30 -7.7042 2.00000
31 -7.5026 2.00000
32 -6.7175 2.00000
33 -6.2939 2.00001
34 -6.0827 2.00371
35 -5.9963 2.01819
36 -5.9873 2.02088
37 -5.9138 2.05104
38 -5.8060 2.05178
39 -5.7327 1.87515
40 -5.7323 1.87361
41 -5.7022 1.72767
42 -5.6857 1.62863
43 -5.6820 1.60507
44 -5.6779 1.57780
45 -5.6753 1.55970
46 -5.6588 1.44158
47 -5.6566 1.42549
48 -5.6550 1.41267
49 -5.6179 1.11350
50 -5.5804 0.79775
51 -5.5760 0.76183
52 -5.5705 0.71736
53 -5.5540 0.58784
54 -5.5516 0.56945
55 -5.5438 0.51190
56 -5.5407 0.48991
57 -5.5328 0.43447
58 -5.5211 0.35807
59 -5.5136 0.31201
60 -5.4848 0.16175
61 -5.4558 0.05184
62 -5.4313 -0.00999
63 -5.4158 -0.03641
64 -5.4117 -0.04194
65 -5.2973 -0.05207
66 -5.0176 -0.00027
67 -4.7735 -0.00000
68 -4.6142 -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
19.833 27.679 0.001 -0.018 0.014 0.001 -0.033 0.026
27.679 38.632 0.001 -0.025 0.020 0.001 -0.046 0.037
0.001 0.001 4.397 -0.002 -0.002 8.203 -0.004 -0.003
-0.018 -0.025 -0.002 4.398 -0.004 -0.004 8.204 -0.008
0.014 0.020 -0.002 -0.004 4.398 -0.003 -0.008 8.204
0.001 0.001 8.203 -0.004 -0.003 15.313 -0.007 -0.006
-0.033 -0.046 -0.004 8.204 -0.008 -0.007 15.316 -0.014
0.026 0.037 -0.003 -0.008 8.204 -0.006 -0.014 15.316
total augmentation occupancy for first ion, spin component: 1
8.952 -4.357 0.053 4.128 -3.061 0.047 -1.586 1.323
-4.357 2.492 -0.029 -2.584 1.935 -0.051 0.915 -0.820
0.053 -0.029 1.874 -0.231 1.037 -0.405 0.123 -0.321
4.128 -2.584 -0.231 4.212 -2.637 0.121 -1.233 0.989
-3.061 1.935 1.037 -2.637 5.817 -0.319 0.994 -1.777
0.047 -0.051 -0.405 0.121 -0.319 0.091 -0.047 0.101
-1.586 0.915 0.123 -1.233 0.994 -0.047 0.422 -0.383
1.323 -0.820 -0.321 0.989 -1.777 0.101 -0.383 0.581
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.95829 7.95829 7.95829
Ewald 34.49943 -274.60621 -170.94315 125.76201 -49.50313 -142.69263
Hartree 1165.89224 1146.55606 1106.64827 85.98028 -23.43232 28.23362
E(xc) -367.49786 -367.80287 -367.44419 -0.41429 -0.34310 0.12906
Local -2277.01609 -1964.94307 -1999.71239 -204.94264 82.74356 78.11134
n-local -36.22499 -59.43399 -53.92765 9.06016 3.75628 -14.41566
augment 24.00289 27.34373 25.38712 -0.79558 -1.07503 1.83656
Kinetic 1430.80033 1465.32079 1435.83907 -9.67206 -8.81206 36.31653
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.5857552 -19.6072650 -16.1946261 4.9778827 3.3341992 -12.4811825
in kB -6.2612219 -6.9809590 -5.7659251 1.7723224 1.1871063 -4.4437928
external PRESSURE = -6.3360353 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.991E+02 -.409E+01 0.118E+03 0.892E+02 0.344E+01 -.106E+03 0.132E+02 0.108E+01 -.145E+02 -.731E-03 0.579E-03 -.415E-03
0.229E+02 0.560E+01 0.804E+01 -.255E+02 -.604E+01 -.731E+01 0.450E+01 0.817E+00 -.115E+01 -.184E-03 0.302E-04 0.245E-03
-.111E+03 -.605E+02 0.683E+02 0.985E+02 0.563E+02 -.627E+02 0.152E+02 0.753E+01 -.757E+01 -.495E-04 0.141E-03 0.244E-03
-.695E+01 0.793E+00 0.125E+02 0.680E+01 -.796E+00 -.126E+02 0.151E+00 0.265E-02 0.934E-01 0.761E-03 -.304E-03 -.992E-03
-.197E+02 0.175E+02 0.938E+01 0.184E+02 -.191E+02 -.117E+02 0.196E+01 0.259E+01 0.349E+01 -.559E-03 0.265E-04 0.212E-03
0.123E+03 0.378E+02 -.421E+02 -.166E+03 -.513E+02 0.609E+02 0.386E+02 0.114E+02 -.166E+02 0.564E-04 -.442E-04 0.540E-03
0.286E+02 -.460E+02 -.482E+02 -.277E+02 0.731E+02 0.816E+02 -.323E+01 -.269E+02 -.315E+02 -.393E-03 -.397E-03 0.197E-03
-.596E+02 0.645E+01 0.502E+02 0.882E+02 -.100E+02 -.786E+02 -.310E+02 0.623E+01 0.266E+02 -.945E-03 -.139E-02 -.158E-02
0.256E+02 0.364E+01 -.255E+02 -.603E+02 0.274E+01 0.443E+02 0.341E+02 -.622E+01 -.184E+02 -.503E-03 -.665E-03 0.942E-03
0.102E+03 0.121E+02 -.843E+02 -.136E+03 -.168E+02 0.115E+03 0.310E+02 0.441E+01 -.274E+02 -.707E-03 0.740E-03 -.378E-03
-.276E+02 0.652E+01 0.913E+01 0.327E+02 -.848E+01 -.100E+02 -.330E+01 0.830E+00 0.727E+00 -.238E-04 0.314E-04 0.545E-04
-.240E+02 -.587E+01 -.139E+02 0.227E+02 0.580E+01 0.132E+02 -.189E+01 -.727E-01 -.103E+01 0.137E-02 0.125E-03 0.559E-03
-.179E+01 0.310E+01 0.522E+01 0.102E+01 -.286E+01 -.455E+01 -.182E+00 0.441E-01 0.154E+00 -.902E-04 -.386E-04 -.348E-04
0.421E+02 0.772E+01 -.677E+02 -.467E+02 -.831E+01 0.745E+02 0.451E+01 0.651E+00 -.662E+01 -.254E-03 -.302E-03 -.273E-03
0.118E+02 -.132E+02 0.133E+02 -.163E+02 0.195E+02 -.201E+02 0.279E+01 -.392E+01 0.422E+01 -.656E-04 -.120E-04 -.852E-04
0.154E+02 -.210E+02 0.152E+02 -.134E+02 0.187E+02 -.140E+02 0.447E+00 -.542E+00 0.396E+00 -.176E-03 -.988E-04 -.177E-03
-.550E+01 -.941E+00 -.138E+02 0.490E+01 0.611E-02 0.127E+02 -.653E-01 -.852E-01 -.934E-01 -.243E-03 -.254E-03 -.230E-03
-.545E+01 0.485E+02 0.683E+02 0.662E+01 -.551E+02 -.769E+02 -.940E+00 0.536E+01 0.722E+01 -.462E-04 0.592E-04 0.185E-03
-.270E+01 0.585E+00 -.530E+01 0.307E+01 -.527E+00 0.441E+01 0.484E-01 0.174E-01 -.150E+00 0.312E-04 0.375E-04 0.124E-04
-.286E+02 -.128E+02 -.966E+00 0.309E+02 0.140E+02 0.137E+01 -.243E+01 -.125E+01 -.366E+00 -.234E-03 0.206E-03 -.147E-03
-.127E+02 0.226E+02 -.144E+02 0.122E+02 -.216E+02 0.138E+02 -.900E+00 0.178E+01 -.114E+01 0.873E-05 0.480E-04 -.140E-03
-.726E+02 0.156E+02 0.405E+02 0.802E+02 -.171E+02 -.449E+02 -.705E+01 0.136E+01 0.411E+01 0.387E-02 -.874E-03 -.216E-02
0.119E+02 0.150E+02 -.928E+01 -.148E+02 -.191E+02 0.125E+02 0.256E+01 0.366E+01 -.286E+01 0.415E-04 0.270E-04 0.650E-04
0.209E+02 0.705E+01 -.839E+01 -.191E+02 -.617E+01 0.801E+01 0.258E+00 0.886E-01 -.134E+00 0.600E-05 0.423E-04 0.514E-05
0.470E+01 -.183E+01 -.240E+01 -.463E+01 0.181E+01 0.211E+01 0.303E-01 0.216E-01 -.436E-01 -.128E-03 0.264E-06 0.319E-04
0.793E+00 0.168E+01 -.787E+00 -.809E+00 -.167E+01 0.792E+00 0.313E-01 0.489E-02 -.146E-01 0.166E-03 -.174E-04 0.320E-04
-.820E+01 -.132E+02 0.129E+02 0.111E+02 0.173E+02 -.161E+02 -.261E+01 -.360E+01 0.291E+01 0.286E-04 0.410E-04 0.340E-04
-.109E+01 0.104E+01 0.848E+00 0.106E+01 -.110E+01 -.827E+00 0.182E-01 -.208E-01 0.430E-02 0.150E-03 0.100E-03 -.196E-04
-.848E+01 0.133E+02 -.149E+02 0.130E+02 -.196E+02 0.216E+02 -.286E+01 0.391E+01 -.415E+01 -.786E-04 0.691E-05 -.961E-04
-.592E+01 -.316E+00 -.147E+00 0.559E+01 0.471E+00 -.865E-01 -.649E-01 0.200E-01 -.404E-01 0.395E-04 -.128E-04 0.815E-04
-.603E+00 -.339E+00 -.762E+00 0.614E+00 0.410E+00 0.726E+00 0.138E-01 0.730E-02 0.162E-01 0.141E-03 0.398E-04 -.640E-04
-.117E+02 -.259E+01 -.143E+00 0.713E+01 0.115E+02 -.581E+01 0.591E+01 -.116E+02 0.769E+01 0.148E-02 -.109E-02 -.643E-04
-.435E+01 -.264E+01 -.231E+02 0.506E+01 0.325E+01 0.213E+02 -.109E+01 -.726E+00 0.272E+01 -.757E-03 0.340E-03 0.256E-02
0.722E+01 -.209E+02 0.155E+01 -.172E+02 0.206E+02 -.693E+01 0.132E+02 0.422E+00 0.712E+01 0.762E-03 0.611E-03 -.695E-03
-.831E+01 -.670E+01 0.919E+01 0.763E+01 0.702E+01 -.965E+01 0.108E+01 -.518E+00 0.749E+00 -.339E-03 -.128E-03 0.392E-03
-.200E+02 0.209E+02 -.142E+02 0.235E+02 -.243E+02 0.162E+02 -.596E+01 0.591E+01 -.385E+01 -.775E-03 0.641E-03 -.126E-03
0.196E+02 -.296E+02 0.135E+02 -.210E+02 0.340E+02 -.155E+02 0.294E+01 -.759E+01 0.386E+01 -.653E-03 0.743E-03 -.176E-03
-----------------------------------------------------------------------------------------------
-.109E+03 0.488E+01 0.654E+02 0.128E-12 -.142E-13 0.835E-13 0.109E+03 -.487E+01 -.654E+02 0.974E-03 -.102E-02 -.146E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.81096 0.79057 11.73256 3.298241 0.429814 -3.115485
0.73656 11.04221 2.89257 1.863764 0.376344 -0.419317
18.67164 5.83411 5.53839 2.578436 3.311311 -2.049166
15.35176 14.92670 9.34944 0.002582 -0.000966 0.011812
6.22105 5.55670 9.71168 0.659920 1.017603 1.128676
17.41706 5.38042 6.10697 -4.391104 -2.175999 2.207353
2.44243 7.39395 9.64638 -2.342856 0.208122 1.977417
8.73349 9.73941 10.09512 -2.461628 2.674938 -1.735303
10.75710 12.17620 13.76848 -0.586620 0.161245 0.438738
4.74485 0.65712 12.72874 -3.178455 -0.367830 3.046830
0.00666 5.43350 5.26829 1.826184 -1.128022 -0.151053
14.85051 2.05105 0.01665 -3.160780 -0.142768 -1.749349
3.08530 10.28858 0.82082 -0.953313 0.285048 0.828511
8.17969 9.66340 10.90053 -0.080466 0.068105 0.190308
2.06855 6.47941 14.96976 -1.703087 2.368441 -2.526845
7.60692 10.96887 9.37747 2.505347 -2.807964 1.602768
7.25061 7.15593 11.36593 -0.658580 -1.020956 -1.214967
2.53707 6.83242 8.88922 0.233593 -1.197485 -1.450711
8.54140 13.02713 4.82989 0.417688 0.074493 -1.041792
7.17259 1.48738 11.94721 -0.114835 -0.038259 0.035308
16.03376 11.95374 0.66787 -1.435551 2.715019 -1.747559
11.58625 12.01712 13.28998 0.513145 -0.099224 -0.265281
0.62722 2.44696 2.51570 -0.330535 -0.460506 0.376573
0.46905 6.47109 10.10318 2.119905 0.976575 -0.513917
3.61729 12.22620 8.65001 0.099263 0.001462 -0.337501
14.00572 9.12938 3.35195 0.015663 0.008313 -0.008404
0.98380 2.94797 2.11778 0.330198 0.466398 -0.371649
14.79192 9.75027 9.21596 -0.020087 -0.078904 0.025744
2.36315 6.07101 0.40633 1.703150 -2.368006 2.530377
9.81639 1.86579 6.69536 -0.397803 0.174591 -0.273600
13.73858 5.86262 10.40507 0.025343 0.078096 -0.019433
15.44889 13.07586 14.93911 1.376854 -2.678262 1.731427
9.70500 13.25871 2.12674 -0.380398 -0.115887 0.878202
13.54409 1.99502 14.29936 3.169893 0.094249 1.740838
7.01736 3.21126 4.79766 0.399724 -0.191349 0.281249
4.62146 11.78133 5.11087 -2.490419 2.547530 -1.850874
3.29504 13.26616 3.92851 1.547624 -3.165312 1.810074
-----------------------------------------------------------------------------------
total drift: -0.016159 0.006685 -0.018881
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -86.5553501411 eV
energy without entropy= -85.8822052704 energy(sigma->0) = -86.33096852
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.4 %
volume of typ 2: 0.3 %
volume of typ 3: 0.1 %
volume of typ 4: 0.3 %
total charge
# of ion s p d tot
------------------------------------------
1 0.795 0.916 0.218 1.929
2 0.953 0.438 0.001 1.393
3 0.790 0.976 0.235 2.001
4 1.327 2.517 0.000 3.844
5 1.328 2.505 0.000 3.833
6 1.297 2.821 0.011 4.130
7 1.297 2.715 0.010 4.022
8 1.297 2.696 0.009 4.002
9 1.291 2.730 0.009 4.029
10 1.293 2.820 0.011 4.124
11 0.151 0.001 0.000 0.152
12 0.117 0.001 0.000 0.118
13 0.098 0.000 0.000 0.098
14 0.156 0.005 0.000 0.162
15 0.175 0.002 0.000 0.177
16 0.082 0.000 0.000 0.082
17 0.084 0.000 0.000 0.084
18 0.167 0.006 0.000 0.174
19 0.096 0.000 0.000 0.096
20 0.135 0.001 0.000 0.136
21 0.120 0.001 0.000 0.120
22 0.161 0.006 0.000 0.167
23 0.161 0.001 0.000 0.162
24 0.085 0.000 0.000 0.085
25 0.097 0.000 0.000 0.097
26 0.099 0.000 0.000 0.099
27 0.160 0.001 0.000 0.162
28 0.096 0.000 0.000 0.096
29 0.176 0.002 0.000 0.178
30 0.096 0.000 0.000 0.096
31 0.096 0.000 0.000 0.096
32 0.874 0.811 0.002 1.688
33 0.906 0.736 0.000 1.642
34 0.881 0.796 0.002 1.678
35 0.898 0.763 0.000 1.661
36 0.892 0.755 0.001 1.647
37 0.882 0.770 0.001 1.653
--------------------------------------------------
tot 19.61 25.79 0.51 45.91
total amount of memory used by VASP MPI-rank0 205338. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2536. kBytes
fftplans : 45166. kBytes
grid : 116408. kBytes
one-center: 56. kBytes
wavefun : 11172. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 274.755
User time (sec): 261.499
System time (sec): 13.256
Elapsed time (sec): 275.308
Maximum memory used (kb): 350092.
Average memory used (kb): N/A
Minor page faults: 170220
Major page faults: 0
Voluntary context switches: 89