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 19:57:49
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 0.567 0.121 0.840- 30 1.56
2 0.014 0.104 0.079- 10 1.55 36 2.05
3 0.186 0.039 0.761- 18 1.64 32 1.88
4 0.648 0.883 0.289-
5 0.484 0.749 0.643- 22 1.10
6 0.290 0.527 0.188- 12 0.91
7 0.331 0.388 0.663-
8 0.315 0.053 0.980-
9 0.297 0.596 0.462-
10 0.018 0.003 0.053- 2 1.55
11 0.988 0.205 0.411-
12 0.300 0.586 0.185- 6 0.91
13 0.785 0.424 0.941-
14 0.929 0.459 0.134-
15 0.991 0.439 0.608-
16 0.246 0.036 0.933- 32 1.19
17 0.660 0.236 0.877-
18 0.141 0.106 0.700- 3 1.64
19 0.245 0.948 0.702-
20 0.202 0.947 0.910- 32 1.22
21 0.613 0.655 0.300-
22 0.473 0.759 0.572- 5 1.10
23 0.940 0.805 0.687-
24 0.792 0.474 0.925-
25 0.942 0.915 0.738-
26 0.598 0.129 0.486-
27 0.146 0.400 0.954-
28 0.026 0.460 0.621-
29 0.130 0.379 0.009-
30 0.531 0.096 0.928- 1 1.56
31 0.707 0.188 0.454-
32 0.200 0.024 0.885- 16 1.19 20 1.22 3 1.88
33 0.587 0.884 0.597-
34 0.912 0.299 0.254-
35 0.944 0.692 0.361-
36 0.951 0.159 0.986- 2 2.05
37 0.573 0.788 0.715-
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)
0.567451270 0.120519300 0.839759320
0.013686750 0.103696800 0.078679940
0.186296250 0.039265180 0.761376390
0.648161060 0.882967610 0.288725750
0.483808690 0.748558450 0.643261610
0.289840680 0.526857860 0.187618120
0.330941100 0.388479990 0.662592530
0.315283520 0.053133030 0.979886610
0.296557870 0.596483770 0.461575790
0.017828730 0.003345010 0.053338310
0.988172140 0.204500140 0.411453510
0.300407810 0.585719490 0.184533260
0.784674400 0.424451190 0.941005570
0.928905290 0.458931030 0.134374020
0.990978210 0.438570490 0.607647920
0.246135060 0.036081210 0.932905880
0.660159470 0.235584190 0.877311990
0.141176830 0.106208010 0.699668270
0.245034400 0.947918890 0.701916370
0.202282600 0.946702750 0.909744130
0.612767760 0.655313730 0.299698530
0.473227170 0.758598270 0.572243770
0.939765800 0.804867430 0.687324090
0.791654700 0.473519800 0.924963450
0.941897970 0.914602750 0.737883120
0.597794000 0.129300250 0.486121000
0.146084830 0.399804630 0.954462630
0.026329670 0.459569080 0.621381370
0.130131000 0.379194250 0.009481260
0.531107860 0.095504880 0.928415720
0.707317900 0.187765020 0.454116040
0.200037790 0.023964270 0.884504150
0.587020900 0.883780380 0.596633130
0.912097000 0.299248260 0.253777380
0.944222290 0.691555410 0.360677000
0.951035120 0.158522820 0.985633300
0.573102590 0.788171080 0.715157050
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)
0.56745127 0.12051930 0.83975932
0.01368675 0.10369680 0.07867994
0.18629625 0.03926518 0.76137639
0.64816106 0.88296761 0.28872575
0.48380869 0.74855845 0.64326161
0.28984068 0.52685786 0.18761812
0.33094110 0.38847999 0.66259253
0.31528352 0.05313303 0.97988661
0.29655787 0.59648377 0.46157579
0.01782873 0.00334501 0.05333831
0.98817214 0.20450014 0.41145351
0.30040781 0.58571949 0.18453326
0.78467440 0.42445119 0.94100557
0.92890529 0.45893103 0.13437402
0.99097821 0.43857049 0.60764792
0.24613506 0.03608121 0.93290588
0.66015947 0.23558419 0.87731199
0.14117683 0.10620801 0.69966827
0.24503440 0.94791889 0.70191637
0.20228260 0.94670275 0.90974413
0.61276776 0.65531373 0.29969853
0.47322717 0.75859827 0.57224377
0.93976580 0.80486743 0.68732409
0.79165470 0.47351980 0.92496345
0.94189797 0.91460275 0.73788312
0.59779400 0.12930025 0.48612100
0.14608483 0.39980463 0.95446263
0.02632967 0.45956908 0.62138137
0.13013100 0.37919425 0.00948126
0.53110786 0.09550488 0.92841572
0.70731790 0.18776502 0.45411604
0.20003779 0.02396427 0.88450415
0.58702090 0.88378038 0.59663313
0.91209700 0.29924826 0.25377738
0.94422229 0.69155541 0.36067700
0.95103512 0.15852282 0.98563330
0.57310259 0.78817108 0.71515705
position of ions in cartesian coordinates (Angst):
11.34902540 1.80778950 12.59638980
0.27373500 1.55545200 1.18019910
3.72592500 0.58897770 11.42064585
12.96322120 13.24451415 4.33088625
9.67617380 11.22837675 9.64892415
5.79681360 7.90286790 2.81427180
6.61882200 5.82719985 9.93888795
6.30567040 0.79699545 14.69829915
5.93115740 8.94725655 6.92363685
0.35657460 0.05017515 0.80007465
19.76344280 3.06750210 6.17180265
6.00815620 8.78579235 2.76799890
15.69348800 6.36676785 14.11508355
18.57810580 6.88396545 2.01561030
19.81956420 6.57855735 9.11471880
4.92270120 0.54121815 13.99358820
13.20318940 3.53376285 13.15967985
2.82353660 1.59312015 10.49502405
4.90068800 14.21878335 10.52874555
4.04565200 14.20054125 13.64616195
12.25535520 9.82970595 4.49547795
9.46454340 11.37897405 8.58365655
18.79531600 12.07301145 10.30986135
15.83309400 7.10279700 13.87445175
18.83795940 13.71904125 11.06824680
11.95588000 1.93950375 7.29181500
2.92169660 5.99706945 14.31693945
0.52659340 6.89353620 9.32072055
2.60262000 5.68791375 0.14221890
10.62215720 1.43257320 13.92623580
14.14635800 2.81647530 6.81174060
4.00075580 0.35946405 13.26756225
11.74041800 13.25670570 8.94949695
18.24194000 4.48872390 3.80666070
18.88444580 10.37333115 5.41015500
19.02070240 2.37784230 14.78449950
11.46205180 11.82256620 10.72735575
--------------------------------------------------------------------------------------------------------
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 205340. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2538. 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 1501
Maximum index for augmentation-charges 1150 (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 : 160
total energy-change (2. order) : 0.6721112E+03 (-0.2474313E+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 = -212.16483466
-Hartree energ DENC = -3473.74578768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.15074764
PAW double counting = 3386.16459151 -3349.57830902
entropy T*S EENTRO = 0.01047818
eigenvalues EBANDS = -430.53820997
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 672.11120652 eV
energy without entropy = 672.10072834 energy(sigma->0) = 672.10771379
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.5087890E+03 (-0.4890352E+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 = -212.16483466
-Hartree energ DENC = -3473.74578768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.15074764
PAW double counting = 3386.16459151 -3349.57830902
entropy T*S EENTRO = 0.05719896
eigenvalues EBANDS = -939.37391215
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 163.32222512 eV
energy without entropy = 163.26502616 energy(sigma->0) = 163.30315880
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2459260E+03 (-0.2262720E+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 = -212.16483466
-Hartree energ DENC = -3473.74578768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.15074764
PAW double counting = 3386.16459151 -3349.57830902
entropy T*S EENTRO = 0.01325680
eigenvalues EBANDS = -1185.25600399
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -82.60380889 eV
energy without entropy = -82.61706569 energy(sigma->0) = -82.60822782
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 164
total energy-change (2. order) :-0.4390330E+02 (-0.3753036E+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 = -212.16483466
-Hartree energ DENC = -3473.74578768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.15074764
PAW double counting = 3386.16459151 -3349.57830902
entropy T*S EENTRO = -0.07961595
eigenvalues EBANDS = -1229.06643361
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.50711125 eV
energy without entropy = -126.42749530 energy(sigma->0) = -126.48057260
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3685493E+01 (-0.3587733E+01)
number of electron 99.0000053 magnetization
augmentation part 5.4294580 magnetization
Broyden mixing:
rms(total) = 0.34814E+01 rms(broyden)= 0.34793E+01
rms(prec ) = 0.42774E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -212.16483466
-Hartree energ DENC = -3473.74578768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.15074764
PAW double counting = 3386.16459151 -3349.57830902
entropy T*S EENTRO = -0.12332560
eigenvalues EBANDS = -1232.70821660
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -130.19260389 eV
energy without entropy = -130.06927830 energy(sigma->0) = -130.15149536
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1225982E+03 (-0.4244855E+02)
number of electron 98.9999996 magnetization
augmentation part 0.4845732 magnetization
Broyden mixing:
rms(total) = 0.78257E+01 rms(broyden)= 0.78198E+01
rms(prec ) = 0.96864E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2921
0.2921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -212.16483466
-Hartree energ DENC = -3738.84749135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.25338852
PAW double counting = 4238.98388872 -4205.08362415
entropy T*S EENTRO = -0.04342741
eigenvalues EBANDS = -1101.70128262
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -252.79085244 eV
energy without entropy = -252.74742503 energy(sigma->0) = -252.77637664
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.1563344E+03 (-0.1569109E+02)
number of electron 99.0000005 magnetization
augmentation part 3.1590716 magnetization
Broyden mixing:
rms(total) = 0.27549E+01 rms(broyden)= 0.27447E+01
rms(prec ) = 0.33066E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2452
0.2452 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -212.16483466
-Hartree energ DENC = -3605.21419570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.79823709
PAW double counting = 4112.42637799 -4077.13493424
entropy T*S EENTRO = -0.41101749
eigenvalues EBANDS = -1074.56857878
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.45641529 eV
energy without entropy = -96.04539779 energy(sigma->0) = -96.31940945
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4102628E+01 (-0.3490584E+01)
number of electron 98.9999989 magnetization
augmentation part 2.9626608 magnetization
Broyden mixing:
rms(total) = 0.36604E+01 rms(broyden)= 0.36557E+01
rms(prec ) = 0.44223E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2331
0.3077 0.3077 0.0839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -212.16483466
-Hartree energ DENC = -3599.94073665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.52997296
PAW double counting = 4150.41442786 -4115.01304272
entropy T*S EENTRO = -0.03412261
eigenvalues EBANDS = -1084.16323842
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.55904374 eV
energy without entropy = -100.52492113 energy(sigma->0) = -100.54766953
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.1506874E+01 (-0.6682643E+01)
number of electron 99.0000049 magnetization
augmentation part 3.3580967 magnetization
Broyden mixing:
rms(total) = 0.35578E+01 rms(broyden)= 0.35538E+01
rms(prec ) = 0.43364E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2136
0.3295 0.3295 0.1343 0.0612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -212.16483466
-Hartree energ DENC = -3596.27758595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.42893125
PAW double counting = 4182.23858370 -4146.70670413
entropy T*S EENTRO = -0.26505589
eigenvalues EBANDS = -1089.13178305
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.06591823 eV
energy without entropy = -101.80086234 energy(sigma->0) = -101.97756626
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.4223034E+01 (-0.4096921E+00)
number of electron 99.0000080 magnetization
augmentation part 3.9139760 magnetization
Broyden mixing:
rms(total) = 0.31232E+01 rms(broyden)= 0.31133E+01
rms(prec ) = 0.37740E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2268
0.5252 0.2767 0.1370 0.1370 0.0578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -212.16483466
-Hartree energ DENC = -3596.35445248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.49215652
PAW double counting = 4206.82350878 -4171.23467115
entropy T*S EENTRO = -0.00304255
eigenvalues EBANDS = -1085.21407927
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.84288430 eV
energy without entropy = -97.83984176 energy(sigma->0) = -97.84187012
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.3579591E+00 (-0.5230227E+01)
number of electron 99.0000034 magnetization
augmentation part 2.8494434 magnetization
Broyden mixing:
rms(total) = 0.39617E+01 rms(broyden)= 0.39557E+01
rms(prec ) = 0.48892E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2254
0.5868 0.3192 0.1664 0.1664 0.0567 0.0567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -212.16483466
-Hartree energ DENC = -3598.00165370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.51876936
PAW double counting = 4276.32856399 -4240.64112733
entropy T*S EENTRO = -0.07671912
eigenvalues EBANDS = -1083.97637244
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.20084340 eV
energy without entropy = -98.12412428 energy(sigma->0) = -98.17527036
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 164
total energy-change (2. order) :-0.2694736E+01 (-0.4903620E+00)
number of electron 99.0000019 magnetization
augmentation part 3.4838327 magnetization
Broyden mixing:
rms(total) = 0.33665E+01 rms(broyden)= 0.33634E+01
rms(prec ) = 0.41269E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2504
0.7897 0.3429 0.2188 0.2188 0.0793 0.0622 0.0412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -212.16483466
-Hartree energ DENC = -3597.04704042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.43160462
PAW double counting = 4302.20173265 -4266.45106894
entropy T*S EENTRO = -0.07796120
eigenvalues EBANDS = -1087.60054216
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.89557960 eV
energy without entropy = -100.81761840 energy(sigma->0) = -100.86959253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.3158876E+01 (-0.9877610E+00)
number of electron 99.0000062 magnetization
augmentation part 3.4455401 magnetization
Broyden mixing:
rms(total) = 0.23363E+01 rms(broyden)= 0.23326E+01
rms(prec ) = 0.28572E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2596
0.9644 0.3538 0.1940 0.1940 0.1997 0.0658 0.0658 0.0396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -212.16483466
-Hartree energ DENC = -3599.09880593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.47483383
PAW double counting = 4378.89389911 -4343.03402808
entropy T*S EENTRO = -0.31862245
eigenvalues EBANDS = -1082.30167556
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.73670325 eV
energy without entropy = -97.41808080 energy(sigma->0) = -97.63049577
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) : 0.1430716E+01 (-0.6557349E+00)
number of electron 99.0000000 magnetization
augmentation part 3.4756393 magnetization
Broyden mixing:
rms(total) = 0.24955E+01 rms(broyden)= 0.24933E+01
rms(prec ) = 0.31509E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2689
1.0782 0.3964 0.3128 0.1948 0.1948 0.0853 0.0590 0.0590 0.0398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -212.16483466
-Hartree energ DENC = -3602.87995973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.62239187
PAW double counting = 4439.82195090 -4403.89107118
entropy T*S EENTRO = -0.44213687
eigenvalues EBANDS = -1077.18485830
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.30598746 eV
energy without entropy = -95.86385059 energy(sigma->0) = -96.15860850
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.1145933E+01 (-0.8103316E+00)
number of electron 99.0000031 magnetization
augmentation part 3.8073779 magnetization
Broyden mixing:
rms(total) = 0.19315E+01 rms(broyden)= 0.19282E+01
rms(prec ) = 0.24379E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2814
1.2185 0.3961 0.3961 0.2061 0.2061 0.1537 0.0813 0.0618 0.0547 0.0396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -212.16483466
-Hartree energ DENC = -3607.10142106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.92619634
PAW double counting = 4488.52544569 -4452.57022568
entropy T*S EENTRO = -0.02299811
eigenvalues EBANDS = -1072.56474799
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.16005496 eV
energy without entropy = -95.13705684 energy(sigma->0) = -95.15238892
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1852812E+01 (-0.1302112E+01)
number of electron 99.0000013 magnetization
augmentation part 2.5719746 magnetization
Broyden mixing:
rms(total) = 0.37812E+01 rms(broyden)= 0.37786E+01
rms(prec ) = 0.46769E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3057
1.4854 0.4693 0.4693 0.2421 0.2051 0.2051 0.0712 0.0712 0.0562 0.0490
0.0392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -212.16483466
-Hartree energ DENC = -3610.88825836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.14958504
PAW double counting = 4524.44018988 -4488.49283602
entropy T*S EENTRO = -0.06676494
eigenvalues EBANDS = -1070.80247865
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.01286720 eV
energy without entropy = -96.94610226 energy(sigma->0) = -96.99061222
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2491475E+01 (-0.8602428E+00)
number of electron 99.0000022 magnetization
augmentation part 2.4676279 magnetization
Broyden mixing:
rms(total) = 0.32820E+01 rms(broyden)= 0.32793E+01
rms(prec ) = 0.40855E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3438
1.8323 0.7424 0.3622 0.3622 0.1932 0.1932 0.1512 0.0729 0.0729 0.0533
0.0500 0.0390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -212.16483466
-Hartree energ DENC = -3613.95547622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.30824737
PAW double counting = 4586.79108600 -4550.75760067
entropy T*S EENTRO = -0.41876405
eigenvalues EBANDS = -1065.13658056
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.52139228 eV
energy without entropy = -94.10262823 energy(sigma->0) = -94.38180426
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.4549242E+00 (-0.1014520E+01)
number of electron 99.0000064 magnetization
augmentation part 4.0564743 magnetization
Broyden mixing:
rms(total) = 0.25342E+01 rms(broyden)= 0.25274E+01
rms(prec ) = 0.31638E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3415
1.8692 0.8689 0.3605 0.3605 0.1990 0.1990 0.1829 0.1082 0.0742 0.0742
0.0519 0.0519 0.0390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -212.16483466
-Hartree energ DENC = -3612.87786511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.28846904
PAW double counting = 4640.53293436 -4604.32914742
entropy T*S EENTRO = 0.02616627
eigenvalues EBANDS = -1067.26456945
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.97631647 eV
energy without entropy = -95.00248273 energy(sigma->0) = -94.98503856
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.1083178E+01 (-0.4031269E+00)
number of electron 99.0000063 magnetization
augmentation part 4.1332010 magnetization
Broyden mixing:
rms(total) = 0.20481E+01 rms(broyden)= 0.20475E+01
rms(prec ) = 0.25289E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3431
1.9414 0.9218 0.3559 0.3559 0.2894 0.2027 0.2027 0.1217 0.1217 0.0737
0.0737 0.0532 0.0506 0.0390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -212.16483466
-Hartree energ DENC = -3612.00095476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.20075353
PAW double counting = 4650.95514925 -4614.72319120
entropy T*S EENTRO = -0.06242335
eigenvalues EBANDS = -1066.91016738
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.89313806 eV
energy without entropy = -93.83071472 energy(sigma->0) = -93.87233028
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.4405300E+00 (-0.1722895E+00)
number of electron 99.0000033 magnetization
augmentation part 3.3984032 magnetization
Broyden mixing:
rms(total) = 0.21300E+01 rms(broyden)= 0.21278E+01
rms(prec ) = 0.25606E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3464
2.0873 0.8050 0.4710 0.4710 0.3084 0.2002 0.2002 0.1334 0.1334 0.0936
0.0744 0.0744 0.0390 0.0531 0.0508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -212.16483466
-Hartree energ DENC = -3616.54610181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.40903753
PAW double counting = 4673.86993513 -4637.66947044
entropy T*S EENTRO = -0.37330103
eigenvalues EBANDS = -1061.79040331
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.45260809 eV
energy without entropy = -93.07930706 energy(sigma->0) = -93.32817441
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2589918E+00 (-0.1989207E+00)
number of electron 99.0000054 magnetization
augmentation part 3.8844828 magnetization
Broyden mixing:
rms(total) = 0.13742E+01 rms(broyden)= 0.13714E+01
rms(prec ) = 0.17136E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3437
2.1373 0.7297 0.5189 0.5189 0.3508 0.2007 0.2007 0.1766 0.1766 0.1113
0.0860 0.0746 0.0746 0.0390 0.0532 0.0507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -212.16483466
-Hartree energ DENC = -3615.61476982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.39569350
PAW double counting = 4683.82660955 -4647.58686959
entropy T*S EENTRO = -0.29296409
eigenvalues EBANDS = -1062.56901171
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.19361631 eV
energy without entropy = -92.90065222 energy(sigma->0) = -93.09596161
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.1676922E+00 (-0.2625435E-01)
number of electron 99.0000048 magnetization
augmentation part 3.3199168 magnetization
Broyden mixing:
rms(total) = 0.87738E+00 rms(broyden)= 0.87597E+00
rms(prec ) = 0.10548E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3486
2.2032 0.8656 0.5425 0.5425 0.3344 0.1990 0.1990 0.2276 0.1681 0.1681
0.0917 0.0917 0.0747 0.0747 0.0390 0.0532 0.0507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -212.16483466
-Hartree energ DENC = -3616.77994194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.38770598
PAW double counting = 4691.66820438 -4655.43603052
entropy T*S EENTRO = -0.69288086
eigenvalues EBANDS = -1060.82067695
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.02592407 eV
energy without entropy = -92.33304321 energy(sigma->0) = -92.79496378
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.2374791E-01 (-0.9429770E-01)
number of electron 99.0000021 magnetization
augmentation part 3.3224868 magnetization
Broyden mixing:
rms(total) = 0.84836E+00 rms(broyden)= 0.84539E+00
rms(prec ) = 0.10247E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3389
2.2155 0.9013 0.5373 0.5373 0.3561 0.1998 0.1998 0.2264 0.2264 0.1552
0.0934 0.0934 0.0390 0.0507 0.0532 0.0746 0.0746 0.0666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -212.16483466
-Hartree energ DENC = -3616.23938782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.38067441
PAW double counting = 4695.82912094 -4659.58118383
entropy T*S EENTRO = -0.66889249
eigenvalues EBANDS = -1061.41769903
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.04967198 eV
energy without entropy = -92.38077949 energy(sigma->0) = -92.82670782
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.7666651E-01 (-0.1216358E-01)
number of electron 99.0000036 magnetization
augmentation part 3.3177437 magnetization
Broyden mixing:
rms(total) = 0.60752E+00 rms(broyden)= 0.60710E+00
rms(prec ) = 0.73675E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3493
2.2515 0.9911 0.5463 0.5463 0.3846 0.3031 0.3031 0.2001 0.2001 0.1887
0.1431 0.1254 0.0390 0.0507 0.0532 0.0747 0.0747 0.0803 0.0803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -212.16483466
-Hartree energ DENC = -3616.61973121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.38880300
PAW double counting = 4698.04586811 -4661.79137931
entropy T*S EENTRO = -0.68291329
eigenvalues EBANDS = -1060.96134862
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.97300547 eV
energy without entropy = -92.29009219 energy(sigma->0) = -92.74536771
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.2706607E-01 (-0.1030252E-01)
number of electron 99.0000033 magnetization
augmentation part 3.3707690 magnetization
Broyden mixing:
rms(total) = 0.58693E+00 rms(broyden)= 0.58557E+00
rms(prec ) = 0.70531E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3805
2.2865 0.9449 0.8330 0.8330 0.4339 0.3624 0.3624 0.2969 0.1997 0.1997
0.1470 0.1470 0.1144 0.0390 0.0507 0.0532 0.0750 0.0750 0.0784 0.0784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -212.16483466
-Hartree energ DENC = -3616.10757286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.33594189
PAW double counting = 4698.31211460 -4662.03792668
entropy T*S EENTRO = -0.71060770
eigenvalues EBANDS = -1061.43971664
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.00007155 eV
energy without entropy = -92.28946385 energy(sigma->0) = -92.76320231
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2640555E+00 (-0.1438455E+00)
number of electron 99.0000019 magnetization
augmentation part 2.8785837 magnetization
Broyden mixing:
rms(total) = 0.17253E+01 rms(broyden)= 0.17244E+01
rms(prec ) = 0.21940E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3762
2.2790 0.9920 0.9098 0.9098 0.3999 0.3999 0.3227 0.3227 0.1995 0.1995
0.1585 0.1585 0.1072 0.0390 0.0507 0.0532 0.0888 0.0748 0.0748 0.0796
0.0796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -212.16483466
-Hartree energ DENC = -3617.42740796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.37688869
PAW double counting = 4702.65332722 -4666.38355785
entropy T*S EENTRO = -0.71010084
eigenvalues EBANDS = -1060.42097216
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.26412705 eV
energy without entropy = -92.55402621 energy(sigma->0) = -93.02742677
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 164
total energy-change (2. order) : 0.2073628E+00 (-0.8589032E-01)
number of electron 99.0000024 magnetization
augmentation part 3.3114169 magnetization
Broyden mixing:
rms(total) = 0.10900E+01 rms(broyden)= 0.10889E+01
rms(prec ) = 0.13153E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4123
2.2668 1.3101 1.0987 1.0987 0.4829 0.4829 0.3195 0.3059 0.3059 0.1997
0.1997 0.1576 0.1576 0.1171 0.1171 0.0390 0.0507 0.0532 0.0750 0.0750
0.0787 0.0787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -212.16483466
-Hartree energ DENC = -3616.37529577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.35470610
PAW double counting = 4699.96403536 -4663.67871358
entropy T*S EENTRO = -0.63873273
eigenvalues EBANDS = -1061.33045944
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.05676421 eV
energy without entropy = -92.41803148 energy(sigma->0) = -92.84385330
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 172
total energy-change (2. order) : 0.8341344E-01 (-0.4025991E-01)
number of electron 99.0000032 magnetization
augmentation part 3.5202463 magnetization
Broyden mixing:
rms(total) = 0.48108E+00 rms(broyden)= 0.47893E+00
rms(prec ) = 0.58888E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4211
2.2265 1.7372 1.0339 1.0339 0.5127 0.5127 0.3400 0.3400 0.2740 0.2740
0.1997 0.1997 0.1595 0.1595 0.1160 0.1160 0.0390 0.0507 0.0532 0.0750
0.0750 0.0787 0.0787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -212.16483466
-Hartree energ DENC = -3615.21798377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.26050901
PAW double counting = 4695.32273255 -4659.00454349
entropy T*S EENTRO = -0.64316737
eigenvalues EBANDS = -1062.33859354
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.97335077 eV
energy without entropy = -92.33018340 energy(sigma->0) = -92.75896164
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.5053916E-01 (-0.4141759E-02)
number of electron 99.0000040 magnetization
augmentation part 3.5298583 magnetization
Broyden mixing:
rms(total) = 0.33802E+00 rms(broyden)= 0.33737E+00
rms(prec ) = 0.43469E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4304
2.2131 2.2131 1.0049 0.7320 0.4971 0.4971 0.4521 0.4521 0.3539 0.2601
0.2601 0.1997 0.1997 0.1559 0.1559 0.1159 0.1159 0.0390 0.0507 0.0532
0.0750 0.0750 0.0787 0.0787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -212.16483466
-Hartree energ DENC = -3615.14687628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.20523254
PAW double counting = 4694.50153719 -4658.17693180
entropy T*S EENTRO = -0.64816864
eigenvalues EBANDS = -1062.40637878
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.02388993 eV
energy without entropy = -92.37572128 energy(sigma->0) = -92.80783371
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.2250070E-01 (-0.2231493E-02)
number of electron 99.0000041 magnetization
augmentation part 3.4654023 magnetization
Broyden mixing:
rms(total) = 0.43603E+00 rms(broyden)= 0.43587E+00
rms(prec ) = 0.54011E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4488
2.0154 1.8742 1.8742 0.7390 0.6484 0.6484 0.4649 0.4649 0.3146 0.3146
0.1997 0.1997 0.2595 0.2047 0.1577 0.1577 0.1159 0.1159 0.0390 0.0507
0.0532 0.0750 0.0750 0.0787 0.0787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -212.16483466
-Hartree energ DENC = -3615.37816856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.19084749
PAW double counting = 4694.70896862 -4658.38382216
entropy T*S EENTRO = -0.66007036
eigenvalues EBANDS = -1062.17184150
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.04639062 eV
energy without entropy = -92.38632026 energy(sigma->0) = -92.82636717
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.6806301E-02 (-0.3469108E-02)
number of electron 99.0000036 magnetization
augmentation part 3.4764706 magnetization
Broyden mixing:
rms(total) = 0.29997E+00 rms(broyden)= 0.29968E+00
rms(prec ) = 0.38490E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4596
2.0244 2.0244 1.7585 0.9807 0.7197 0.7197 0.4662 0.4662 0.3358 0.3358
0.2627 0.2627 0.1997 0.1997 0.1978 0.1566 0.1566 0.1159 0.1159 0.0390
0.0507 0.0532 0.0750 0.0750 0.0787 0.0787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -212.16483466
-Hartree energ DENC = -3615.51669300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.19512312
PAW double counting = 4695.30119199 -4658.97553887
entropy T*S EENTRO = -0.66245490
eigenvalues EBANDS = -1062.02890850
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.03958432 eV
energy without entropy = -92.37712943 energy(sigma->0) = -92.81876602
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1430182E-01 (-0.1149535E-02)
number of electron 99.0000039 magnetization
augmentation part 3.5147717 magnetization
Broyden mixing:
rms(total) = 0.36455E+00 rms(broyden)= 0.36440E+00
rms(prec ) = 0.46237E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4696
2.2131 2.2131 1.3890 1.1251 0.7885 0.7885 0.4631 0.4631 0.3712 0.3712
0.3288 0.3288 0.1997 0.1997 0.2373 0.2019 0.1569 0.1569 0.1159 0.1159
0.0390 0.0507 0.0532 0.0750 0.0750 0.0787 0.0787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -212.16483466
-Hartree energ DENC = -3615.28299590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.17504131
PAW double counting = 4694.68236476 -4658.35239034
entropy T*S EENTRO = -0.65746634
eigenvalues EBANDS = -1062.26613547
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.05388614 eV
energy without entropy = -92.39641980 energy(sigma->0) = -92.83473069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.5095931E-02 (-0.1715179E-02)
number of electron 99.0000036 magnetization
augmentation part 3.3795523 magnetization
Broyden mixing:
rms(total) = 0.19492E+00 rms(broyden)= 0.19450E+00
rms(prec ) = 0.23445E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5127
2.9324 2.4590 1.3719 1.3719 0.7995 0.6661 0.6661 0.4646 0.4646 0.3506
0.3506 0.3099 0.3099 0.1997 0.1997 0.2512 0.1916 0.1569 0.1569 0.1159
0.1159 0.0390 0.0507 0.0532 0.0750 0.0750 0.0787 0.0787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -212.16483466
-Hartree energ DENC = -3615.55922721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.18160754
PAW double counting = 4695.42679865 -4659.10067830
entropy T*S EENTRO = -0.72574290
eigenvalues EBANDS = -1061.91924384
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.04879021 eV
energy without entropy = -92.32304731 energy(sigma->0) = -92.80687591
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.1360626E-01 (-0.2566187E-02)
number of electron 99.0000042 magnetization
augmentation part 3.4324196 magnetization
Broyden mixing:
rms(total) = 0.19427E+00 rms(broyden)= 0.19355E+00
rms(prec ) = 0.23822E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5353
3.2676 2.5754 1.5031 1.5031 0.7558 0.6909 0.6909 0.4811 0.4811 0.4576
0.3486 0.3486 0.2935 0.2935 0.1997 0.1997 0.2476 0.1912 0.1569 0.1569
0.1159 0.1159 0.0390 0.0507 0.0532 0.0750 0.0750 0.0787 0.0787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -212.16483466
-Hartree energ DENC = -3615.27883023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.15372140
PAW double counting = 4694.52572625 -4658.19329288
entropy T*S EENTRO = -0.71317025
eigenvalues EBANDS = -1062.20424660
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.06239647 eV
energy without entropy = -92.34922622 energy(sigma->0) = -92.82467305
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.3192376E-02 (-0.1006921E-02)
number of electron 99.0000038 magnetization
augmentation part 3.4207671 magnetization
Broyden mixing:
rms(total) = 0.14711E+00 rms(broyden)= 0.14700E+00
rms(prec ) = 0.18134E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5555
3.1087 3.1087 1.9264 1.3655 0.7303 0.7303 0.7442 0.4874 0.4874 0.4540
0.4540 0.3366 0.3366 0.1997 0.1997 0.2821 0.2821 0.2440 0.1906 0.1569
0.1569 0.1159 0.1159 0.0390 0.0507 0.0532 0.0750 0.0750 0.0787 0.0787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -212.16483466
-Hartree energ DENC = -3615.26539109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.14543681
PAW double counting = 4694.73797731 -4658.40533775
entropy T*S EENTRO = -0.71699672
eigenvalues EBANDS = -1062.20897325
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.06558884 eV
energy without entropy = -92.34859212 energy(sigma->0) = -92.82658993
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.2747561E-02 (-0.1014357E-02)
number of electron 99.0000040 magnetization
augmentation part 3.4016034 magnetization
Broyden mixing:
rms(total) = 0.13014E+00 rms(broyden)= 0.12992E+00
rms(prec ) = 0.15546E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5917
3.4247 3.4247 2.0172 1.2224 1.2224 0.7955 0.7955 0.4975 0.4975 0.4885
0.4885 0.3826 0.3456 0.3456 0.1997 0.1997 0.2847 0.2847 0.2400 0.1903
0.1569 0.1569 0.1159 0.1159 0.0390 0.0507 0.0532 0.0750 0.0750 0.0787
0.0787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -212.16483466
-Hartree energ DENC = -3615.28191320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.14310493
PAW double counting = 4694.76460147 -4658.43348485
entropy T*S EENTRO = -0.72924460
eigenvalues EBANDS = -1062.17909601
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.06833640 eV
energy without entropy = -92.33909181 energy(sigma->0) = -92.82525487
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.1091445E-02 (-0.9970013E-03)
number of electron 99.0000036 magnetization
augmentation part 3.3741506 magnetization
Broyden mixing:
rms(total) = 0.11896E+00 rms(broyden)= 0.11854E+00
rms(prec ) = 0.14459E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6023
4.2412 2.7858 1.6140 1.6140 1.3552 0.7885 0.7885 0.5972 0.5972 0.4773
0.4773 0.4943 0.3840 0.3373 0.3373 0.1997 0.1997 0.2787 0.2787 0.2406
0.1901 0.1569 0.1569 0.1159 0.1159 0.0390 0.0507 0.0532 0.0750 0.0750
0.0787 0.0787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -212.16483466
-Hartree energ DENC = -3615.32342038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.14146629
PAW double counting = 4695.13612339 -4658.80628206
entropy T*S EENTRO = -0.73611131
eigenvalues EBANDS = -1062.12889962
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.06942785 eV
energy without entropy = -92.33331653 energy(sigma->0) = -92.82405741
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3229740E-02 (-0.5881512E-03)
number of electron 99.0000039 magnetization
augmentation part 3.3844706 magnetization
Broyden mixing:
rms(total) = 0.98152E-01 rms(broyden)= 0.97831E-01
rms(prec ) = 0.11815E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6012
4.2723 2.7176 1.8779 1.8779 1.1640 0.7545 0.7545 0.6950 0.5306 0.5306
0.4824 0.4824 0.3496 0.3496 0.1997 0.1997 0.3411 0.2950 0.2950 0.2532
0.2314 0.1900 0.1569 0.1569 0.1159 0.1159 0.0390 0.0507 0.0532 0.0750
0.0750 0.0787 0.0787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -212.16483466
-Hartree energ DENC = -3615.27398991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.13471401
PAW double counting = 4694.94380486 -4658.61201791
entropy T*S EENTRO = -0.73534833
eigenvalues EBANDS = -1062.17751616
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.07265759 eV
energy without entropy = -92.33730926 energy(sigma->0) = -92.82754148
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.6457280E-03 (-0.1087392E-03)
number of electron 99.0000037 magnetization
augmentation part 3.3913513 magnetization
Broyden mixing:
rms(total) = 0.38612E-01 rms(broyden)= 0.38513E-01
rms(prec ) = 0.46964E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6465
4.7850 2.5152 2.2973 2.2973 1.1059 0.9016 0.9016 0.7376 0.7376 0.4834
0.4834 0.5013 0.5013 0.3705 0.3336 0.3336 0.1997 0.1997 0.3191 0.2830
0.2684 0.2386 0.1901 0.1569 0.1569 0.1159 0.1159 0.0390 0.0507 0.0532
0.0750 0.0750 0.0787 0.0787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -212.16483466
-Hartree energ DENC = -3615.21437556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.13061855
PAW double counting = 4694.79988757 -4658.46724876
entropy T*S EENTRO = -0.73228483
eigenvalues EBANDS = -1062.23630468
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.07201186 eV
energy without entropy = -92.33972703 energy(sigma->0) = -92.82791692
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.1972788E-02 (-0.2370577E-04)
number of electron 99.0000039 magnetization
augmentation part 3.3921166 magnetization
Broyden mixing:
rms(total) = 0.45241E-01 rms(broyden)= 0.45223E-01
rms(prec ) = 0.54488E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6714
5.2478 2.4177 2.4177 2.4031 1.3411 1.0086 1.0086 0.7305 0.7305 0.5887
0.4825 0.4825 0.4691 0.4691 0.3510 0.3349 0.3349 0.1997 0.1997 0.3128
0.2774 0.2676 0.2378 0.1901 0.1569 0.1569 0.1159 0.1159 0.0390 0.0507
0.0532 0.0750 0.0750 0.0787 0.0787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -212.16483466
-Hartree energ DENC = -3615.16927445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.12569119
PAW double counting = 4694.59991461 -4658.26672942
entropy T*S EENTRO = -0.73225150
eigenvalues EBANDS = -1062.27903092
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.07398465 eV
energy without entropy = -92.34173314 energy(sigma->0) = -92.82990081
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.4135238E-03 (-0.5046802E-04)
number of electron 99.0000038 magnetization
augmentation part 3.3936148 magnetization
Broyden mixing:
rms(total) = 0.16896E-01 rms(broyden)= 0.16707E-01
rms(prec ) = 0.20553E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6913
5.4261 2.4710 2.4710 2.3653 1.8115 1.0530 1.0530 0.7300 0.7300 0.7102
0.4865 0.4865 0.4868 0.4868 0.3939 0.3939 0.3332 0.3332 0.1997 0.1997
0.2892 0.2892 0.2621 0.2378 0.1901 0.1569 0.1569 0.1159 0.1159 0.0390
0.0507 0.0532 0.0750 0.0750 0.0787 0.0787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -212.16483466
-Hartree energ DENC = -3615.16041120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.12456332
PAW double counting = 4694.60379096 -4658.27051024
entropy T*S EENTRO = -0.72889022
eigenvalues EBANDS = -1062.29063664
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.07439817 eV
energy without entropy = -92.34550795 energy(sigma->0) = -92.83143477
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.1191173E-02 (-0.1192198E-04)
number of electron 99.0000037 magnetization
augmentation part 3.3973210 magnetization
Broyden mixing:
rms(total) = 0.11565E-01 rms(broyden)= 0.11488E-01
rms(prec ) = 0.13944E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6999
5.6422 2.5999 2.5999 2.3057 1.8570 1.0817 1.0817 0.7319 0.7319 0.5698
0.5698 0.4835 0.4835 0.4879 0.4879 0.4880 0.3545 0.3345 0.3345 0.1997
0.1997 0.2917 0.2917 0.2643 0.2379 0.1901 0.1569 0.1569 0.1159 0.1159
0.0390 0.0507 0.0532 0.0750 0.0750 0.0787 0.0787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -212.16483466
-Hartree energ DENC = -3615.12941756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.12220600
PAW double counting = 4694.51774984 -4658.18439939
entropy T*S EENTRO = -0.72726342
eigenvalues EBANDS = -1062.32216065
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.07558934 eV
energy without entropy = -92.34832592 energy(sigma->0) = -92.83316820
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.4662524E-03 (-0.1306591E-04)
number of electron 99.0000038 magnetization
augmentation part 3.3931376 magnetization
Broyden mixing:
rms(total) = 0.19751E-01 rms(broyden)= 0.19712E-01
rms(prec ) = 0.24182E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7368
6.3074 3.0036 2.4143 2.1655 2.1655 1.1253 1.1253 0.8909 0.8909 0.7297
0.7297 0.4843 0.4843 0.4857 0.4857 0.4783 0.3763 0.3349 0.3349 0.1997
0.1997 0.3061 0.3061 0.2859 0.2640 0.2379 0.1901 0.1569 0.1569 0.1159
0.1159 0.0390 0.0507 0.0532 0.0750 0.0750 0.0787 0.0787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -212.16483466
-Hartree energ DENC = -3615.12900272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.12165973
PAW double counting = 4694.49629471 -4658.16317841
entropy T*S EENTRO = -0.72970302
eigenvalues EBANDS = -1062.31982173
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.07605560 eV
energy without entropy = -92.34635258 energy(sigma->0) = -92.83282126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1225955E-03 (-0.7033457E-05)
number of electron 99.0000038 magnetization
augmentation part 3.3939022 magnetization
Broyden mixing:
rms(total) = 0.10531E-01 rms(broyden)= 0.10504E-01
rms(prec ) = 0.13462E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7478
6.4981 3.2579 2.4640 2.2957 2.2957 1.1652 0.9746 0.9746 0.9573 0.7288
0.7288 0.4851 0.4851 0.4886 0.4886 0.4488 0.4488 0.1997 0.1997 0.3375
0.3375 0.3236 0.3236 0.2850 0.2850 0.2644 0.2379 0.1901 0.1569 0.1569
0.1159 0.1159 0.0390 0.0507 0.0532 0.0750 0.0750 0.0787 0.0787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -212.16483466
-Hartree energ DENC = -3615.12258023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.12140520
PAW double counting = 4694.51238881 -4658.17948557
entropy T*S EENTRO = -0.72928487
eigenvalues EBANDS = -1062.32631739
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.07617819 eV
energy without entropy = -92.34689333 energy(sigma->0) = -92.83308324
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1440473E-03 (-0.1812644E-05)
number of electron 99.0000038 magnetization
augmentation part 3.3953149 magnetization
Broyden mixing:
rms(total) = 0.91850E-02 rms(broyden)= 0.91606E-02
rms(prec ) = 0.10994E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7765
6.8858 3.5410 2.4270 2.3327 2.3327 1.6256 1.0428 1.0428 0.7432 0.7432
0.6927 0.6927 0.6186 0.4847 0.4847 0.4837 0.4837 0.4017 0.3612 0.3351
0.3351 0.1997 0.1997 0.3004 0.3004 0.2816 0.2642 0.2379 0.1901 0.1569
0.1569 0.1159 0.1159 0.0390 0.0507 0.0532 0.0750 0.0750 0.0787 0.0787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -212.16483466
-Hartree energ DENC = -3615.12039190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.12123516
PAW double counting = 4694.54378669 -4658.21094278
entropy T*S EENTRO = -0.72792872
eigenvalues EBANDS = -1062.32977654
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.07632224 eV
energy without entropy = -92.34839352 energy(sigma->0) = -92.83367933
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.5086918E-04 (-0.1556221E-05)
number of electron 99.0000038 magnetization
augmentation part 3.3962880 magnetization
Broyden mixing:
rms(total) = 0.58571E-02 rms(broyden)= 0.58470E-02
rms(prec ) = 0.71547E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7843
7.1465 3.7017 2.5850 2.1089 2.1089 2.0086 1.0487 1.0487 0.7401 0.7401
0.7753 0.7753 0.4847 0.4847 0.5199 0.5199 0.4897 0.4897 0.1997 0.1997
0.3690 0.3690 0.3354 0.3354 0.3003 0.3003 0.2846 0.2641 0.2379 0.1901
0.1569 0.1569 0.1159 0.1159 0.0390 0.0507 0.0532 0.0750 0.0750 0.0787
0.0787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -212.16483466
-Hartree energ DENC = -3615.12016657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.12107767
PAW double counting = 4694.56302756 -4658.23020739
entropy T*S EENTRO = -0.72751365
eigenvalues EBANDS = -1062.33028658
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.07637311 eV
energy without entropy = -92.34885946 energy(sigma->0) = -92.83386856
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.4940532E-04 (-0.7279452E-06)
number of electron 99.0000038 magnetization
augmentation part 3.3960659 magnetization
Broyden mixing:
rms(total) = 0.46346E-02 rms(broyden)= 0.46300E-02
rms(prec ) = 0.55815E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8069
7.3969 4.0384 2.6902 2.2581 2.0842 2.0842 1.0746 1.0409 1.0409 0.7866
0.7436 0.7436 0.5761 0.5761 0.4847 0.4847 0.4867 0.4867 0.4758 0.1997
0.1997 0.3356 0.3356 0.3470 0.3470 0.2994 0.2994 0.2836 0.2641 0.2379
0.1901 0.1569 0.1569 0.1159 0.1159 0.0390 0.0507 0.0532 0.0750 0.0750
0.0787 0.0787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -212.16483466
-Hartree energ DENC = -3615.11802451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.12096000
PAW double counting = 4694.55974971 -4658.22694268
entropy T*S EENTRO = -0.72790721
eigenvalues EBANDS = -1062.33195367
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.07642251 eV
energy without entropy = -92.34851531 energy(sigma->0) = -92.83378678
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.2625226E-04 (-0.4495942E-06)
number of electron 99.0000038 magnetization
augmentation part 3.3959522 magnetization
Broyden mixing:
rms(total) = 0.33639E-02 rms(broyden)= 0.33576E-02
rms(prec ) = 0.40932E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8194
7.5899 4.1120 2.4824 2.4824 2.1695 2.1695 1.2693 1.0451 1.0451 1.0537
0.7413 0.7413 0.5945 0.5945 0.4845 0.4845 0.5180 0.4868 0.4868 0.1997
0.1997 0.3356 0.3356 0.3608 0.3608 0.3121 0.3121 0.2907 0.2877 0.2640
0.2379 0.1901 0.1569 0.1569 0.1159 0.1159 0.0390 0.0507 0.0532 0.0750
0.0750 0.0787 0.0787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -212.16483466
-Hartree energ DENC = -3615.11820904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.12087265
PAW double counting = 4694.56070530 -4658.22789099
entropy T*S EENTRO = -0.72797277
eigenvalues EBANDS = -1062.33164976
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.07644877 eV
energy without entropy = -92.34847600 energy(sigma->0) = -92.83379118
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 68
total energy-change (2. order) :-0.2006202E-04 (-0.3920002E-06)
number of electron 99.0000038 magnetization
augmentation part 3.3969544 magnetization
Broyden mixing:
rms(total) = 0.29402E-02 rms(broyden)= 0.29319E-02
rms(prec ) = 0.37012E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8332
7.6625 4.2142 2.6280 2.6280 2.0591 2.0591 1.6523 1.1963 1.0537 1.0537
0.7440 0.7440 0.6562 0.6562 0.4846 0.4846 0.5193 0.5193 0.4857 0.4857
0.1997 0.1997 0.3559 0.3559 0.3351 0.3351 0.3135 0.3135 0.2933 0.2854
0.2641 0.2379 0.1901 0.1569 0.1569 0.1159 0.1159 0.0390 0.0507 0.0532
0.0750 0.0750 0.0787 0.0787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -212.16483466
-Hartree energ DENC = -3615.11697087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.12069693
PAW double counting = 4694.56034967 -4658.22749093
entropy T*S EENTRO = -0.72751885
eigenvalues EBANDS = -1062.33323063
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.07646883 eV
energy without entropy = -92.34894998 energy(sigma->0) = -92.83396254
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1690846E-04 (-0.2295969E-06)
number of electron 99.0000038 magnetization
augmentation part 3.3966347 magnetization
Broyden mixing:
rms(total) = 0.25693E-02 rms(broyden)= 0.25668E-02
rms(prec ) = 0.31147E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8775
7.6267 4.4213 2.6851 2.6851 2.2150 1.8066 1.8066 1.1704 1.1704 0.6821
0.6821 0.6554 0.5877 0.5877 0.4555 0.4555 0.5166 0.4718 0.4718 0.0151
0.0169 0.0268 0.0420 0.0336 0.0596 0.0708 0.0959 0.1295 0.1353 0.1766
0.1949 0.3782 0.3782 0.3860 0.2498 0.3276 0.3276 0.3226 0.2841 0.2947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -212.16483466
-Hartree energ DENC = -3615.11787912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.12065854
PAW double counting = 4694.55737918 -4658.22452874
entropy T*S EENTRO = -0.72776082
eigenvalues EBANDS = -1062.33205062
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.07648574 eV
energy without entropy = -92.34872492 energy(sigma->0) = -92.83389880
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 68
total energy-change (2. order) :-0.5508812E-05 (-0.1358740E-06)
number of electron 99.0000038 magnetization
augmentation part 3.3966347 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -212.16483466
-Hartree energ DENC = -3615.11865693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.12068228
PAW double counting = 4694.54688302 -4658.21404569
entropy T*S EENTRO = -0.72785445
eigenvalues EBANDS = -1062.33119533
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.07649125 eV
energy without entropy = -92.34863679 energy(sigma->0) = -92.83387310
--------------------------------------------------------------------------------------------------------
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 -95.9821 2 -95.3889 3 -96.4128 4 -80.3257 5 -80.9374
6 -79.8054 7 -80.3393 8 -80.0959 9 -80.3845 10 -80.8391
11 -41.7071 12 -44.5967 13 -41.0151 14 -41.7450 15 -41.0162
16 -42.2330 17 -40.7784 18 -43.1723 19 -41.9743 20 -42.7618
21 -42.3635 22 -43.5371 23 -42.1235 24 -41.0162 25 -42.0733
26 -42.1286 27 -40.4626 28 -41.0172 29 -40.4545 30 -41.4849
31 -42.0687 32 -60.4148 33 -63.0491 34 -63.2379 35 -63.1933
36 -62.3405 37 -62.8847
E-fermi : -6.0624 XC(G=0): -1.9830 alpha+bet : -0.5389
Fermi energy: -6.0623748095
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.0586 2.00000
2 -23.2809 2.00000
3 -23.2262 2.00000
4 -21.1674 2.00000
5 -20.9628 2.00000
6 -20.9550 2.00000
7 -20.9511 2.00000
8 -17.2868 2.00000
9 -15.6178 2.00000
10 -15.1997 2.00000
11 -14.5617 2.00000
12 -14.3951 2.00000
13 -13.5412 2.00000
14 -13.3597 2.00000
15 -12.8519 2.00000
16 -11.0265 2.00000
17 -10.4664 2.00000
18 -10.3448 2.00000
19 -9.7680 2.00000
20 -9.7656 2.00000
21 -9.5581 2.00000
22 -9.5479 2.00000
23 -9.0247 2.00000
24 -8.9829 2.00000
25 -8.7128 2.00000
26 -8.6280 2.00000
27 -8.3985 2.00000
28 -7.8184 2.00000
29 -7.7466 2.00000
30 -7.6803 2.00000
31 -7.1824 2.00000
32 -6.7224 2.00003
33 -6.5905 2.00121
34 -6.4442 2.02121
35 -6.4138 2.03228
36 -6.2843 2.06616
37 -6.1909 1.87638
38 -6.1833 1.84403
39 -6.1814 1.83558
40 -6.1483 1.65782
41 -6.1463 1.64536
42 -6.1376 1.58924
43 -6.1357 1.57680
44 -6.1219 1.47967
45 -6.1201 1.46705
46 -6.1175 1.44767
47 -6.1159 1.43553
48 -6.1126 1.41036
49 -6.1064 1.36311
50 -6.0874 1.20990
51 -6.0667 1.03646
52 -6.0484 0.88186
53 -6.0371 0.78776
54 -6.0162 0.62035
55 -6.0132 0.59769
56 -6.0107 0.57873
57 -5.9949 0.46336
58 -5.9647 0.27287
59 -5.8626 -0.04999
60 -5.8299 -0.06961
61 -5.7615 -0.05491
62 -5.6889 -0.02396
63 -5.2708 -0.00000
64 -5.2147 -0.00000
65 -4.9469 -0.00000
66 -4.9011 -0.00000
67 -4.6149 -0.00000
68 -4.4947 -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
19.858 27.715 0.003 0.015 -0.001 0.006 0.028 -0.002
27.715 38.685 0.005 0.020 -0.001 0.009 0.039 -0.003
0.003 0.005 4.383 -0.000 -0.006 8.179 -0.001 -0.010
0.015 0.020 -0.000 4.372 0.003 -0.001 8.159 0.006
-0.001 -0.001 -0.006 0.003 4.381 -0.010 0.006 8.175
0.006 0.009 8.179 -0.001 -0.010 15.272 -0.001 -0.019
0.028 0.039 -0.001 8.159 0.006 -0.001 15.236 0.011
-0.002 -0.003 -0.010 0.006 8.175 -0.019 0.011 15.265
total augmentation occupancy for first ion, spin component: 1
2.571 -0.530 -0.245 1.204 -0.537 0.090 -0.251 0.152
-0.530 0.461 0.082 -1.007 0.329 -0.031 0.149 -0.070
-0.245 0.082 0.459 -0.245 0.571 -0.052 0.078 -0.076
1.204 -1.007 -0.245 2.214 -0.799 0.075 -0.334 0.164
-0.537 0.329 0.571 -0.799 0.831 -0.076 0.166 -0.124
0.090 -0.031 -0.052 0.075 -0.076 0.008 -0.017 0.012
-0.251 0.149 0.078 -0.334 0.166 -0.017 0.056 -0.032
0.152 -0.070 -0.076 0.164 -0.124 0.012 -0.032 0.021
------------------------ 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 -179.56812 -59.24868 26.64800 138.96583 11.29933 58.28564
Hartree 1174.67816 1157.95811 1282.51020 119.74988 28.46731 -26.60758
E(xc) -366.36119 -365.91435 -366.02374 0.47074 -0.55039 0.67489
Local -2076.34070 -2163.02106 -2400.47763 -246.50067 -29.20964 -16.30811
n-local -58.28133 -56.71511 -52.06401 -2.15371 4.74928 2.36790
augment 25.89916 24.84126 23.46006 -0.60680 -0.22967 -0.32419
Kinetic 1444.56439 1426.88993 1442.55436 -11.54341 -7.75294 -23.64146
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -27.4513454 -27.2516049 -35.4344825 -1.6181421 6.7732755 -5.5529105
in kB -9.7737607 -9.7026452 -12.6160721 -0.5761224 2.4115530 -1.9770550
external PRESSURE = -10.6974927 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
-----------------------------------------------------------------------------------------------
-.230E+02 -.180E+02 0.831E+01 0.223E+02 0.158E+02 -.137E+02 0.169E+01 0.313E+01 0.577E+01 -.628E-03 0.805E-04 -.523E-03
-.106E+02 -.120E+03 -.844E+02 0.778E+01 0.110E+03 0.775E+02 0.121E+01 0.100E+02 0.509E+01 0.243E-03 -.354E-03 0.596E-03
0.187E+02 -.637E+01 0.853E+02 -.181E+02 0.407E+01 -.803E+02 0.838E+00 0.429E+00 -.463E+01 0.334E-03 0.197E-03 -.625E-03
-.119E+02 -.254E+01 0.185E+02 0.119E+02 0.334E+01 -.187E+02 -.995E-01 -.118E+01 0.215E+00 0.951E-03 -.137E-03 0.543E-03
0.399E+02 0.457E+02 -.185E+02 -.445E+02 -.561E+02 0.478E+02 0.608E+01 0.116E+02 -.310E+02 -.133E-02 -.131E-02 -.695E-03
0.554E+01 0.583E+02 0.133E+02 -.164E+02 -.104E+03 -.106E+02 0.979E+01 0.415E+02 -.241E+01 -.117E-02 -.221E-02 0.218E-02
-.823E+01 0.862E+01 -.341E+01 0.831E+01 -.812E+01 0.315E+01 -.990E-01 -.519E+00 0.255E+00 0.161E-03 0.726E-03 -.105E-02
-.858E+02 -.148E+02 -.629E+02 0.923E+02 0.166E+02 0.664E+02 -.767E+01 -.209E+01 -.429E+01 0.485E-04 -.264E-03 -.387E-03
0.137E+02 -.668E+01 0.202E+01 -.137E+02 0.621E+01 -.199E+01 -.451E-01 0.477E+00 -.614E-01 -.247E-03 0.334E-03 0.561E-02
0.115E+02 0.140E+03 -.608E+01 -.951E+01 -.177E+03 -.332E+01 -.163E+01 0.369E+02 0.983E+01 0.179E-03 -.128E-02 0.527E-03
-.237E+00 0.177E+01 -.659E+01 -.298E-01 -.142E+01 0.606E+01 -.463E-01 0.401E-01 -.889E-01 -.832E-04 -.617E-04 0.111E-03
-.218E+02 -.859E+02 0.778E+01 0.253E+02 0.100E+03 -.849E+01 -.244E+01 -.102E+02 0.517E+00 0.165E-02 0.744E-02 -.245E-04
0.556E+01 0.155E+02 -.485E+01 -.619E+01 -.187E+02 0.592E+01 0.820E+00 0.427E+01 -.140E+01 0.836E-04 0.104E-03 -.311E-04
0.249E+01 -.762E+01 0.276E+01 -.251E+01 0.697E+01 -.225E+01 -.777E-02 -.115E+00 0.941E-01 -.167E-03 0.272E-03 0.184E-03
0.203E+02 0.677E+01 0.442E+01 -.229E+02 -.793E+01 -.518E+01 0.387E+01 0.173E+01 0.113E+01 -.652E-04 0.190E-03 -.173E-03
-.670E+01 -.218E+01 -.146E+02 0.103E+02 0.407E+01 0.173E+02 -.265E+01 -.344E+00 -.226E+01 0.110E-02 0.213E-03 0.574E-03
-.756E+01 -.811E+01 -.172E+01 0.653E+01 0.719E+01 0.156E+01 -.348E+00 -.332E+00 -.676E-01 0.113E-03 0.150E-03 -.134E-03
0.162E+02 -.151E+02 0.213E+02 -.165E+02 0.157E+02 -.216E+02 0.139E+01 -.149E+01 0.145E+01 0.562E-04 0.438E-04 -.134E-03
-.849E+01 0.140E+02 0.167E+02 0.747E+01 -.129E+02 -.162E+02 -.787E+00 0.898E+00 0.482E+00 0.284E-04 -.260E-04 -.142E-03
0.375E+01 0.504E+02 -.137E+02 -.419E+01 -.522E+02 0.138E+02 -.257E+00 0.377E+01 -.146E+01 0.246E-03 -.366E-04 0.151E-03
-.187E+01 0.803E+01 0.280E+01 0.193E+01 -.765E+01 -.283E+01 0.134E-01 0.204E-02 0.755E-02 0.176E-03 -.158E-03 0.130E-03
0.183E+02 -.529E+01 0.716E+02 -.183E+02 0.569E+01 -.735E+02 0.121E+01 -.594E+00 0.513E+01 -.272E-03 -.209E-03 -.752E-04
0.276E+01 0.808E+01 0.357E+01 -.269E+01 -.578E+01 -.250E+01 0.183E-01 0.541E+00 0.238E+00 0.300E-04 -.965E-04 -.321E-03
-.188E+01 -.203E+02 0.703E+01 0.249E+01 0.236E+02 -.809E+01 -.804E+00 -.428E+01 0.140E+01 0.677E-04 0.375E-04 -.208E-04
0.455E+01 -.273E+01 0.134E+01 -.463E+01 0.408E+00 -.240E+01 0.144E-02 -.521E+00 -.253E+00 0.294E-04 -.673E-04 -.190E-03
0.128E+01 -.515E+01 0.177E+01 0.164E-01 0.566E+01 -.208E+01 0.211E+00 0.802E-01 -.153E-01 -.293E-05 0.126E-03 0.108E-03
-.376E+01 -.105E+02 0.158E+02 0.360E+01 0.103E+02 -.153E+02 -.110E+01 -.105E+01 0.274E+01 -.203E-03 -.174E-03 -.469E-03
-.133E+02 -.841E+01 -.528E+01 0.160E+02 0.957E+01 0.603E+01 -.390E+01 -.173E+01 -.113E+01 0.193E-04 0.198E-03 -.182E-03
0.689E+01 0.982E-01 -.139E+02 -.666E+01 0.127E+00 0.134E+02 0.103E+01 0.999E+00 -.277E+01 -.347E-03 -.234E-03 -.319E-03
0.450E+01 0.268E+01 -.197E+02 -.550E+01 -.309E+01 0.219E+02 0.135E+01 0.700E+00 -.236E+01 -.226E-03 -.231E-04 -.776E-04
-.388E+01 -.467E+01 0.514E+00 0.256E+01 0.415E+01 -.234E+00 -.192E+00 -.767E-01 0.562E-01 0.120E-03 0.885E-04 0.971E-04
0.437E+02 -.603E+01 0.215E+01 -.447E+02 0.106E+02 0.125E+01 0.125E+01 -.694E+01 -.426E+01 0.159E-02 0.212E-03 0.594E-03
-.412E+02 -.437E+02 0.308E+02 0.419E+02 0.470E+02 -.348E+02 -.152E+01 -.590E+01 0.697E+01 0.629E-04 0.536E-04 -.145E-03
0.165E+02 -.132E+02 -.176E+02 -.189E+02 0.122E+02 0.177E+02 0.275E+01 0.126E+01 -.279E+00 -.396E-03 0.576E-03 0.475E-03
0.682E+01 0.154E+01 -.377E+01 -.682E+01 -.151E+01 0.379E+01 0.238E-02 -.470E-01 -.341E-01 0.110E-03 0.189E-03 0.364E-03
0.624E+02 -.488E+02 0.467E+02 -.673E+02 0.514E+02 -.523E+02 0.615E+01 -.286E+01 0.715E+01 -.356E-03 0.929E-04 -.383E-03
-.668E+02 0.127E+02 -.661E+02 0.693E+02 -.149E+02 0.729E+02 -.437E+01 0.382E+01 -.113E+02 -.165E-04 -.437E-03 -.140E-03
-----------------------------------------------------------------------------------------------
-.117E+02 -.820E+02 0.215E+02 -.284E-13 -.124E-13 -.284E-13 0.117E+02 0.820E+02 -.215E+02 0.189E-02 0.426E-02 0.601E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.34903 1.80779 12.59639 0.995026 0.923111 0.356565
0.27373 1.55545 1.18020 -1.554869 0.594625 -1.807360
3.72592 0.58898 11.42065 1.400432 -1.878926 0.315527
12.96322 13.24451 4.33089 -0.063287 -0.384097 0.046921
9.67617 11.22838 9.64892 1.423487 1.224134 -1.648182
5.79681 7.90287 2.81427 -1.095483 -4.443596 0.228524
6.61882 5.82720 9.93889 -0.017485 -0.020818 -0.000043
6.30567 0.79700 14.69830 -1.235927 -0.364404 -0.797437
5.93116 8.94726 6.92364 -0.001451 0.005476 -0.026099
0.35657 0.05018 0.80007 0.354965 -0.139676 0.439175
19.76344 3.06750 6.17180 -0.313481 0.388613 -0.614502
6.00816 8.78579 2.76800 1.078228 4.444117 -0.186758
15.69349 6.36677 14.11508 0.190015 1.012714 -0.332448
18.57811 6.88397 2.01561 -0.031980 -0.763143 0.610880
19.81956 6.57856 9.11472 1.273623 0.569049 0.374149
4.92270 0.54122 13.99359 0.990436 1.546430 0.519360
13.20319 3.53376 13.15968 -1.380898 -1.249814 -0.223303
2.82354 1.59312 10.49502 1.111583 -0.944117 1.208280
4.90069 14.21878 10.52875 -1.807954 2.067210 0.954772
4.04565 14.20054 13.64616 -0.691609 1.937095 -1.349670
12.25536 9.82971 4.49548 0.074626 0.383207 -0.018608
9.46454 11.37897 8.58366 1.205472 -0.193657 3.249280
18.79532 12.07301 10.30986 0.080917 2.840883 1.308609
15.83309 7.10280 13.87445 -0.190512 -1.017056 0.334544
18.83796 13.71904 11.06825 -0.076263 -2.838522 -1.306224
11.95588 1.93950 7.29181 1.506822 0.582544 -0.324819
2.92170 5.99707 14.31694 -1.257141 -1.224392 3.241051
0.52659 6.89354 9.32072 -1.273458 -0.570035 -0.376103
2.60262 5.68791 0.14222 1.256657 1.222935 -3.239811
10.62216 1.43257 13.92624 0.350234 0.296498 -0.141602
14.14636 2.81648 6.81174 -1.505443 -0.604279 0.336877
4.00076 0.35946 13.26756 0.248899 -2.334985 -0.862453
11.74042 13.25671 8.94950 -0.805826 -2.589490 2.921121
18.24194 4.48872 3.80666 0.417069 0.224983 -0.172980
18.88445 10.37333 5.41016 0.002718 -0.019941 -0.013724
19.02070 2.37784 14.78450 1.172016 -0.293681 1.533526
11.46205 11.82257 10.72736 -1.830159 1.611005 -4.537038
-----------------------------------------------------------------------------------
total drift: 0.000426 0.005884 -0.009378
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -93.0764912456 eV
energy without entropy= -92.3486367947 energy(sigma->0) = -92.83387310
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.908 0.546 0.025 1.479
2 0.806 0.796 0.164 1.767
3 0.738 0.743 0.059 1.540
4 1.329 2.508 0.000 3.836
5 1.296 2.653 0.005 3.954
6 1.296 2.751 0.011 4.058
7 1.330 2.504 0.000 3.834
8 1.321 2.550 0.001 3.872
9 1.332 2.499 0.000 3.830
10 1.295 2.760 0.008 4.063
11 0.096 0.000 0.000 0.096
12 0.181 0.008 0.001 0.190
13 0.150 0.001 0.000 0.151
14 0.095 0.000 0.000 0.095
15 0.148 0.001 0.000 0.149
16 0.127 0.003 0.000 0.129
17 0.101 0.000 0.000 0.101
18 0.125 0.000 0.000 0.126
19 0.106 0.000 0.000 0.106
20 0.134 0.002 0.000 0.136
21 0.091 0.000 0.000 0.091
22 0.127 0.003 0.000 0.130
23 0.091 0.000 0.000 0.091
24 0.150 0.001 0.000 0.151
25 0.092 0.000 0.000 0.092
26 0.090 0.000 0.000 0.090
27 0.129 0.001 0.000 0.129
28 0.147 0.001 0.000 0.148
29 0.129 0.001 0.000 0.130
30 0.142 0.001 0.000 0.143
31 0.090 0.000 0.000 0.090
32 0.715 1.234 0.009 1.958
33 0.899 0.741 0.001 1.641
34 0.903 0.737 0.000 1.640
35 0.899 0.764 0.000 1.663
36 0.867 0.851 0.002 1.720
37 0.903 0.719 0.002 1.624
--------------------------------------------------
tot 19.38 25.38 0.29 45.05
total amount of memory used by VASP MPI-rank0 205340. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2538. 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): 261.569
User time (sec): 248.826
System time (sec): 12.743
Elapsed time (sec): 262.078
Maximum memory used (kb): 350120.
Average memory used (kb): N/A
Minor page faults: 164146
Major page faults: 0
Voluntary context switches: 100