./iterations/neb1_max2_image01_iter123_OUTCAR.out output for 41: 3.3A-->1.3A (Job 121) O-H...N hydrogen bond by TSA-OH, TSA-NH2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.26 23:40:58
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.75 1.11 0.73 0.32
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 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
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
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 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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
PAW_PBE N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.077 0.981 0.642-
2 0.961 0.655 0.781-
3 0.478 0.411 0.435-
4 0.084 0.316 0.773-
5 0.252 0.061 0.491-
6 0.434 0.121 0.837-
7 0.192 0.010 0.816-
8 0.797 0.117 0.585- 20 1.25
9 0.028 0.760 0.331-
10 0.140 0.450 0.389-
11 0.090 0.626 0.307-
12 0.507 0.656 0.175-
13 0.342 0.135 0.398-
14 0.842 0.896 0.813-
15 0.113 0.806 0.059-
16 0.274 0.744 0.339-
17 0.298 0.551 0.737-
18 0.673 0.758 0.833-
19 0.994 0.319 0.536-
20 0.830 0.197 0.635- 8 1.25
21 0.670 0.315 0.464-
22 0.783 0.183 0.370-
23 0.031 0.906 0.752-
24 0.820 0.352 0.779-
25 0.887 0.780 0.689-
26 0.497 0.814 0.740-
27 0.458 0.659 0.737-
28 0.854 0.008 0.350-
29 0.559 0.203 0.314-
LATTYP: Found a simple tetragonal cell.
ALAT = 12.0000000000
C/A-ratio = 1.2500000000
Lattice vectors:
A1 = ( 0.0000000000, 12.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 12.0000000000)
A3 = ( 15.0000000000, 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 : 2160.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
position of ions in fractional coordinates (direct lattice)
0.076579820 0.981352140 0.641663860
0.961287590 0.655398910 0.780938440
0.478137970 0.411295930 0.435137400
0.083908870 0.315507670 0.773078870
0.252073330 0.061297610 0.491476880
0.433964200 0.120787130 0.836627350
0.192491190 0.009753150 0.816474200
0.796871050 0.116505320 0.585339050
0.028422480 0.759981670 0.330591130
0.139815880 0.449732440 0.389178340
0.089634180 0.625721630 0.306851240
0.506605110 0.656289600 0.175298820
0.341829020 0.135149890 0.398401860
0.842056600 0.896295390 0.812912890
0.113476500 0.805642820 0.058606930
0.273969670 0.744467790 0.338658400
0.298135880 0.551419530 0.737423870
0.672595020 0.758173270 0.833322270
0.994481790 0.318634180 0.535635060
0.830317960 0.197453000 0.635122810
0.670126920 0.314636150 0.464207370
0.783302850 0.183197190 0.369715330
0.030849420 0.906303420 0.751967990
0.819620390 0.351701660 0.778943150
0.887038000 0.780178550 0.688625940
0.496734890 0.813609010 0.739542640
0.457915400 0.659405500 0.736641540
0.853984000 0.008189700 0.349623640
0.559062140 0.202674280 0.314404760
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000
Length of vectors
0.066666667 0.041666667 0.041666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.041667 0.000000 1.000000
0.000000 0.000000 0.041667 1.000000
0.000000 0.041667 0.041667 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 47
number of dos NEDOS = 301 number of ions NIONS = 29
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 288000
max r-space proj IRMAX = 2551 max aug-charges IRDMAX= 4657
dimension x,y,z NGX = 80 NGY = 60 NGZ = 60
dimension x,y,z NGXF= 160 NGYF= 120 NGZF= 120
support grid NGXF= 160 NGYF= 120 NGZF= 120
ions per type = 3 6 1 19
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 24.46 19.57 19.57*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -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= -0.514E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 14.00 28.09 16.00 1.00
Ionic Valenz
ZVAL = 5.00 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.75 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 64.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.53E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 74.48 502.63
Fermi-wavevector in a.u.,A,eV,Ry = 0.506583 0.957302 3.491607 0.256626
Thomas-Fermi vector in A = 1.517676
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 15
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 : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.04166667 0.00000000 0.250
0.00000000 0.00000000 0.04166667 0.250
0.00000000 0.04166667 0.04166667 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.00000000 0.50000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.07657982 0.98135214 0.64166386
0.96128759 0.65539891 0.78093844
0.47813797 0.41129593 0.43513740
0.08390887 0.31550767 0.77307887
0.25207333 0.06129761 0.49147688
0.43396420 0.12078713 0.83662735
0.19249119 0.00975315 0.81647420
0.79687105 0.11650532 0.58533905
0.02842248 0.75998167 0.33059113
0.13981588 0.44973244 0.38917834
0.08963418 0.62572163 0.30685124
0.50660511 0.65628960 0.17529882
0.34182902 0.13514989 0.39840186
0.84205660 0.89629539 0.81291289
0.11347650 0.80564282 0.05860693
0.27396967 0.74446779 0.33865840
0.29813588 0.55141953 0.73742387
0.67259502 0.75817327 0.83332227
0.99448179 0.31863418 0.53563506
0.83031796 0.19745300 0.63512281
0.67012692 0.31463615 0.46420737
0.78330285 0.18319719 0.36971533
0.03084942 0.90630342 0.75196799
0.81962039 0.35170166 0.77894315
0.88703800 0.78017855 0.68862594
0.49673489 0.81360901 0.73954264
0.45791540 0.65940550 0.73664154
0.85398400 0.00818970 0.34962364
0.55906214 0.20267428 0.31440476
position of ions in cartesian coordinates (Angst):
1.14869730 11.77622568 7.69996632
14.41931385 7.86478692 9.37126128
7.17206955 4.93555116 5.22164880
1.25863305 3.78609204 9.27694644
3.78109995 0.73557132 5.89772256
6.50946300 1.44944556 10.03952820
2.88736785 0.11703780 9.79769040
11.95306575 1.39806384 7.02406860
0.42633720 9.11978004 3.96709356
2.09723820 5.39678928 4.67014008
1.34451270 7.50865956 3.68221488
7.59907665 7.87547520 2.10358584
5.12743530 1.62179868 4.78082232
12.63084900 10.75554468 9.75495468
1.70214750 9.66771384 0.70328316
4.10954505 8.93361348 4.06390080
4.47203820 6.61703436 8.84908644
10.08892530 9.09807924 9.99986724
14.91722685 3.82361016 6.42762072
12.45476940 2.36943600 7.62147372
10.05190380 3.77563380 5.57048844
11.74954275 2.19836628 4.43658396
0.46274130 10.87564104 9.02361588
12.29430585 4.22041992 9.34731780
13.30557000 9.36214260 8.26351128
7.45102335 9.76330812 8.87451168
6.86873100 7.91286600 8.83969848
12.80976000 0.09827640 4.19548368
8.38593210 2.43209136 3.77285712
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39297
k-point 2 : 0.0000 0.5000 0.0000 plane waves: 39224
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 39224
k-point 4 : 0.0000 0.5000 0.5000 plane waves: 39160
maximum and minimum number of plane-waves per node : 39297 39160
maximum number of plane-waves: 39297
maximum index in each direction:
IXMAX= 24 IYMAX= 19 IZMAX= 19
IXMIN= -24 IYMIN= -20 IZMIN= -20
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 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 80 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 411351. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3184. kBytes
fftplans : 79712. kBytes
grid : 179635. kBytes
one-center: 89. kBytes
wavefun : 118731. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 39 NGZ = 39
(NGX =160 NGY =120 NGZ =120)
gives a total of 74529 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 64.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2425
Maximum index for augmentation-charges 4328 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.137
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.2838057E+03 (-0.1424505E+04)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.55123182
-Hartree energ DENC = -1265.92428277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.53972736
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01253696
eigenvalues EBANDS = -228.93647053
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 283.80566075 eV
energy without entropy = 283.79312379 energy(sigma->0) = 283.80148176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2529697E+03 (-0.2448222E+03)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.55123182
-Hartree energ DENC = -1265.92428277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.53972736
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.01768029
eigenvalues EBANDS = -481.87594643
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 30.83596760 eV
energy without entropy = 30.85364788 energy(sigma->0) = 30.84186102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 516
total energy-change (2. order) :-0.7382734E+02 (-0.6260065E+02)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.55123182
-Hartree energ DENC = -1265.92428277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.53972736
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.06796153
eigenvalues EBANDS = -555.78893190
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.99137605 eV
energy without entropy = -43.05933758 energy(sigma->0) = -43.01402989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.1418500E+02 (-0.1067044E+02)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.55123182
-Hartree energ DENC = -1265.92428277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.53972736
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.17677012
eigenvalues EBANDS = -569.72920094
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.17637675 eV
energy without entropy = -56.99960663 energy(sigma->0) = -57.11745338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.1709920E+01 (-0.1626259E+01)
number of electron 64.0000037 magnetization
augmentation part 0.7932743 magnetization
Broyden mixing:
rms(total) = 0.26167E+01 rms(broyden)= 0.26154E+01
rms(prec ) = 0.37231E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.55123182
-Hartree energ DENC = -1265.92428277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.53972736
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.16137636
eigenvalues EBANDS = -571.45451426
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.88629630 eV
energy without entropy = -58.72491994 energy(sigma->0) = -58.83250418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.5740901E+02 (-0.6616644E+02)
number of electron 64.0000004 magnetization
augmentation part -2.1255910 magnetization
Broyden mixing:
rms(total) = 0.47612E+01 rms(broyden)= 0.47585E+01
rms(prec ) = 0.64644E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3410
0.3410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.55123182
-Hartree energ DENC = -1411.64907971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 59.68951089
PAW double counting = 1867.47835034 -1768.23254176
entropy T*S EENTRO = -0.01607065
eigenvalues EBANDS = -490.66023165
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.29530292 eV
energy without entropy = -116.27923227 energy(sigma->0) = -116.28994604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) : 0.6235704E+02 (-0.6483244E+01)
number of electron 64.0000051 magnetization
augmentation part -1.0692522 magnetization
Broyden mixing:
rms(total) = 0.27930E+01 rms(broyden)= 0.27921E+01
rms(prec ) = 0.38141E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2450
0.2450 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.55123182
-Hartree energ DENC = -1311.69259154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.04407072
PAW double counting = 1726.84464537 -1626.88888658
entropy T*S EENTRO = 0.09840389
eigenvalues EBANDS = -524.43865949
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.93825801 eV
energy without entropy = -54.03666190 energy(sigma->0) = -53.97105931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) : 0.6943206E+01 (-0.3267631E+01)
number of electron 64.0000043 magnetization
augmentation part -0.8543900 magnetization
Broyden mixing:
rms(total) = 0.24593E+01 rms(broyden)= 0.24589E+01
rms(prec ) = 0.33871E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2925
0.3616 0.2579 0.2579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.55123182
-Hartree energ DENC = -1306.87431740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.77121391
PAW double counting = 1722.82942084 -1622.83227029
entropy T*S EENTRO = 0.02771046
eigenvalues EBANDS = -522.01156960
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.99505247 eV
energy without entropy = -47.02276293 energy(sigma->0) = -47.00428929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.2897649E+01 (-0.5469118E+00)
number of electron 64.0000038 magnetization
augmentation part -1.0851895 magnetization
Broyden mixing:
rms(total) = 0.23718E+01 rms(broyden)= 0.23716E+01
rms(prec ) = 0.32616E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3526
0.4053 0.4053 0.2999 0.2999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.55123182
-Hartree energ DENC = -1309.78848691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.88390658
PAW double counting = 1706.46187700 -1606.50531064
entropy T*S EENTRO = 0.03495296
eigenvalues EBANDS = -516.27910245
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.09740384 eV
energy without entropy = -44.13235681 energy(sigma->0) = -44.10905483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.1326110E+00 (-0.5484897E+01)
number of electron 64.0000001 magnetization
augmentation part -1.2095990 magnetization
Broyden mixing:
rms(total) = 0.30735E+01 rms(broyden)= 0.30714E+01
rms(prec ) = 0.41682E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3343
0.4000 0.4000 0.3522 0.3522 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.55123182
-Hartree energ DENC = -1304.21906592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.58070111
PAW double counting = 1655.12293768 -1555.14209201
entropy T*S EENTRO = -0.00682677
eigenvalues EBANDS = -521.66042854
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.23001483 eV
energy without entropy = -44.22318806 energy(sigma->0) = -44.22773924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2675198E+01 (-0.1859738E+01)
number of electron 63.9999986 magnetization
augmentation part -0.9246972 magnetization
Broyden mixing:
rms(total) = 0.33669E+01 rms(broyden)= 0.33661E+01
rms(prec ) = 0.46201E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3605
0.5853 0.5853 0.3229 0.3229 0.2199 0.1269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.55123182
-Hartree energ DENC = -1294.41449188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.11890010
PAW double counting = 1621.10841701 -1521.00755264
entropy T*S EENTRO = -0.04602731
eigenvalues EBANDS = -533.75921781
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.90521292 eV
energy without entropy = -46.85918561 energy(sigma->0) = -46.88987048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.3839687E+01 (-0.2168621E+01)
number of electron 64.0000031 magnetization
augmentation part 0.2701149 magnetization
Broyden mixing:
rms(total) = 0.22036E+01 rms(broyden)= 0.22019E+01
rms(prec ) = 0.31103E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3657
0.9041 0.3219 0.3219 0.3499 0.3499 0.1563 0.1563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.55123182
-Hartree energ DENC = -1284.06058193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.30230742
PAW double counting = 1645.80124701 -1545.58896889
entropy T*S EENTRO = 0.01977004
eigenvalues EBANDS = -539.63405879
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.06552552 eV
energy without entropy = -43.08529556 energy(sigma->0) = -43.07211553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.2876847E+01 (-0.1053099E+01)
number of electron 64.0000005 magnetization
augmentation part -0.5149726 magnetization
Broyden mixing:
rms(total) = 0.22797E+01 rms(broyden)= 0.22790E+01
rms(prec ) = 0.30977E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3822
1.1530 0.3355 0.3355 0.3708 0.3708 0.2562 0.1177 0.1177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.55123182
-Hartree energ DENC = -1293.29304752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.68048326
PAW double counting = 1676.59019574 -1576.45121358
entropy T*S EENTRO = -0.09373572
eigenvalues EBANDS = -527.71611983
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.18867804 eV
energy without entropy = -40.09494232 energy(sigma->0) = -40.15743280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 673
total energy-change (2. order) : 0.6356967E+00 (-0.3600312E+00)
number of electron 64.0000028 magnetization
augmentation part -0.6636642 magnetization
Broyden mixing:
rms(total) = 0.13858E+01 rms(broyden)= 0.13821E+01
rms(prec ) = 0.20404E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3604
1.2111 0.3402 0.3402 0.3845 0.3845 0.2809 0.1247 0.1247 0.0525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.55123182
-Hartree energ DENC = -1296.18981158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.78530844
PAW double counting = 1695.31118578 -1595.16422796
entropy T*S EENTRO = -0.21962221
eigenvalues EBANDS = -524.17057338
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.55298130 eV
energy without entropy = -39.33335909 energy(sigma->0) = -39.47977390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.4788869E+00 (-0.8354990E+00)
number of electron 63.9999997 magnetization
augmentation part -1.0713906 magnetization
Broyden mixing:
rms(total) = 0.21963E+01 rms(broyden)= 0.21937E+01
rms(prec ) = 0.30313E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3545
1.2627 0.3375 0.3375 0.4469 0.3195 0.3195 0.2207 0.1288 0.1288 0.0428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.55123182
-Hartree energ DENC = -1298.79264514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.77143930
PAW double counting = 1708.48513302 -1608.36400275
entropy T*S EENTRO = -0.01964441
eigenvalues EBANDS = -522.20690786
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.03186821 eV
energy without entropy = -40.01222380 energy(sigma->0) = -40.02532007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.8071864E+00 (-0.3693576E+00)
number of electron 64.0000024 magnetization
augmentation part -0.3985067 magnetization
Broyden mixing:
rms(total) = 0.82124E+00 rms(broyden)= 0.81937E+00
rms(prec ) = 0.11738E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3593
1.3131 0.5619 0.3358 0.3358 0.4092 0.2930 0.2930 0.1253 0.1253 0.1174
0.0421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.55123182
-Hartree energ DENC = -1296.16640331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.56786437
PAW double counting = 1708.48228847 -1608.32733937
entropy T*S EENTRO = -0.13909175
eigenvalues EBANDS = -523.73675980
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.22468177 eV
energy without entropy = -39.08559002 energy(sigma->0) = -39.17831785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.8977420E-01 (-0.1143613E+00)
number of electron 64.0000033 magnetization
augmentation part -0.7874771 magnetization
Broyden mixing:
rms(total) = 0.12027E+01 rms(broyden)= 0.12012E+01
rms(prec ) = 0.16550E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3922
1.4960 0.8628 0.3322 0.3322 0.3948 0.3333 0.3333 0.2206 0.1219 0.1219
0.1146 0.0423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.55123182
-Hartree energ DENC = -1297.17877213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.49215772
PAW double counting = 1716.97533824 -1616.82378663
entropy T*S EENTRO = -0.14661462
eigenvalues EBANDS = -522.72753816
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.31445597 eV
energy without entropy = -39.16784135 energy(sigma->0) = -39.26558443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2174171E+00 (-0.2723310E+00)
number of electron 64.0000038 magnetization
augmentation part -0.4844360 magnetization
Broyden mixing:
rms(total) = 0.13387E+01 rms(broyden)= 0.13383E+01
rms(prec ) = 0.18353E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3920
1.6786 0.8202 0.3336 0.3336 0.4010 0.3437 0.3437 0.2695 0.1751 0.1197
0.1197 0.1154 0.0423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.55123182
-Hartree energ DENC = -1294.00592543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.20420227
PAW double counting = 1718.48150361 -1618.29467868
entropy T*S EENTRO = -0.05832100
eigenvalues EBANDS = -525.95341348
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.53187310 eV
energy without entropy = -39.47355210 energy(sigma->0) = -39.51243276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.2269460E+00 (-0.1658064E+00)
number of electron 64.0000042 magnetization
augmentation part -0.2232912 magnetization
Broyden mixing:
rms(total) = 0.11265E+01 rms(broyden)= 0.11257E+01
rms(prec ) = 0.15609E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4197
1.8552 1.1661 0.3345 0.3345 0.4184 0.4184 0.3288 0.3288 0.2022 0.1194
0.1194 0.1042 0.1042 0.0423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.55123182
-Hartree energ DENC = -1293.00089226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.11176578
PAW double counting = 1711.56761345 -1611.37132301
entropy T*S EENTRO = -0.14116941
eigenvalues EBANDS = -526.56568128
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.30492712 eV
energy without entropy = -39.16375771 energy(sigma->0) = -39.25787065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) : 0.4829289E-01 (-0.6789971E-01)
number of electron 64.0000032 magnetization
augmentation part -0.1510730 magnetization
Broyden mixing:
rms(total) = 0.10866E+01 rms(broyden)= 0.10862E+01
rms(prec ) = 0.15173E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4129
1.9225 1.1766 0.3341 0.3341 0.4285 0.4285 0.3092 0.3092 0.2340 0.2340
0.1202 0.1202 0.1156 0.0844 0.0423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.55123182
-Hartree energ DENC = -1292.30224979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.00524442
PAW double counting = 1706.61431304 -1606.42756761
entropy T*S EENTRO = -0.12278511
eigenvalues EBANDS = -527.11834880
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.25663423 eV
energy without entropy = -39.13384912 energy(sigma->0) = -39.21570586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 561
total energy-change (2. order) : 0.1632850E+00 (-0.3491714E-01)
number of electron 64.0000032 magnetization
augmentation part -0.3305399 magnetization
Broyden mixing:
rms(total) = 0.78024E+00 rms(broyden)= 0.77986E+00
rms(prec ) = 0.10724E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4313
1.9618 1.3776 0.3342 0.3342 0.4557 0.4370 0.4370 0.3374 0.3374 0.2023
0.2023 0.1201 0.1201 0.1131 0.0883 0.0423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.55123182
-Hartree energ DENC = -1293.07550060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.02053254
PAW double counting = 1709.92204005 -1609.74118387
entropy T*S EENTRO = -0.19430040
eigenvalues EBANDS = -526.11969658
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.09334925 eV
energy without entropy = -38.89904885 energy(sigma->0) = -39.02858245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) : 0.5208429E-01 (-0.2968599E-01)
number of electron 64.0000026 magnetization
augmentation part -0.5489095 magnetization
Broyden mixing:
rms(total) = 0.24108E+00 rms(broyden)= 0.23980E+00
rms(prec ) = 0.33009E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4392
1.8865 1.6704 0.3340 0.3340 0.4966 0.4966 0.4952 0.3315 0.3315 0.2486
0.2203 0.1201 0.1201 0.1389 0.1123 0.0874 0.0423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.55123182
-Hartree energ DENC = -1293.74547609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.97931575
PAW double counting = 1708.72753897 -1608.56139999
entropy T*S EENTRO = -0.31808637
eigenvalues EBANDS = -525.21791685
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.04126496 eV
energy without entropy = -38.72317859 energy(sigma->0) = -38.93523617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2622805E+00 (-0.9711641E-01)
number of electron 64.0000012 magnetization
augmentation part -0.7750671 magnetization
Broyden mixing:
rms(total) = 0.17007E+01 rms(broyden)= 0.16996E+01
rms(prec ) = 0.23049E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4231
1.9387 1.6277 0.5884 0.5884 0.3341 0.3341 0.3852 0.3305 0.3305 0.2547
0.2088 0.1201 0.1201 0.1352 0.1098 0.0423 0.0835 0.0835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.55123182
-Hartree energ DENC = -1293.77358847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.93243782
PAW double counting = 1703.30394817 -1603.14456562
entropy T*S EENTRO = -0.24240479
eigenvalues EBANDS = -525.47413217
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.30354545 eV
energy without entropy = -39.06114066 energy(sigma->0) = -39.22274385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 427
total energy-change (2. order) : 0.1975473E+00 (-0.9423872E-02)
number of electron 64.0000017 magnetization
augmentation part -0.6477067 magnetization
Broyden mixing:
rms(total) = 0.11789E+01 rms(broyden)= 0.11789E+01
rms(prec ) = 0.16018E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4344
2.0185 1.5092 0.6556 0.6556 0.3343 0.3343 0.5088 0.3301 0.3301 0.2308
0.2308 0.2489 0.2489 0.1200 0.1200 0.1331 0.1140 0.0878 0.0423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.55123182
-Hartree energ DENC = -1293.36145221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.94691505
PAW double counting = 1703.39537388 -1603.22832521
entropy T*S EENTRO = -0.29144178
eigenvalues EBANDS = -525.66182752
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.10599818 eV
energy without entropy = -38.81455640 energy(sigma->0) = -39.00885092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) : 0.9619211E-01 (-0.1240591E-01)
number of electron 64.0000022 magnetization
augmentation part -0.6001073 magnetization
Broyden mixing:
rms(total) = 0.49400E+00 rms(broyden)= 0.49336E+00
rms(prec ) = 0.67105E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4587
1.9260 1.8096 0.8129 0.8129 0.6020 0.3343 0.3343 0.3230 0.3230 0.2960
0.2960 0.2428 0.2219 0.2219 0.1200 0.1200 0.1321 0.1142 0.0878 0.0423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.55123182
-Hartree energ DENC = -1293.27555794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.91291290
PAW double counting = 1704.06592929 -1603.89129255
entropy T*S EENTRO = -0.33194637
eigenvalues EBANDS = -525.58461102
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.00980607 eV
energy without entropy = -38.67785971 energy(sigma->0) = -38.89915728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 571
total energy-change (2. order) :-0.2597701E-01 (-0.9274402E-02)
number of electron 64.0000024 magnetization
augmentation part -0.5879378 magnetization
Broyden mixing:
rms(total) = 0.15728E+00 rms(broyden)= 0.15552E+00
rms(prec ) = 0.21577E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4792
2.0535 2.0535 0.8506 0.8506 0.7248 0.3343 0.3343 0.4356 0.3282 0.3282
0.3020 0.2243 0.2243 0.2155 0.1866 0.1200 0.1200 0.1327 0.1142 0.0423
0.0878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.55123182
-Hartree energ DENC = -1293.28155768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.86119666
PAW double counting = 1704.03117838 -1603.85430460
entropy T*S EENTRO = -0.31535896
eigenvalues EBANDS = -525.57169649
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.03578308 eV
energy without entropy = -38.72042412 energy(sigma->0) = -38.93066343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.4565779E-01 (-0.4421870E-02)
number of electron 64.0000026 magnetization
augmentation part -0.6147236 magnetization
Broyden mixing:
rms(total) = 0.41644E+00 rms(broyden)= 0.41613E+00
rms(prec ) = 0.57625E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4713
2.1121 2.1121 0.8393 0.8393 0.6753 0.5204 0.3343 0.3343 0.3295 0.3295
0.3029 0.2395 0.2395 0.1975 0.1975 0.1200 0.1200 0.0423 0.1509 0.1310
0.1142 0.0878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.55123182
-Hartree energ DENC = -1293.35106543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.82644367
PAW double counting = 1703.87062310 -1603.69391836
entropy T*S EENTRO = -0.30107622
eigenvalues EBANDS = -525.52720725
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.08144087 eV
energy without entropy = -38.78036465 energy(sigma->0) = -38.98108213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 553
total energy-change (2. order) : 0.2117769E-01 (-0.2519412E-02)
number of electron 64.0000026 magnetization
augmentation part -0.5619843 magnetization
Broyden mixing:
rms(total) = 0.23563E+00 rms(broyden)= 0.23556E+00
rms(prec ) = 0.32047E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5016
2.3344 2.1066 1.3638 0.6757 0.6757 0.6727 0.3343 0.3343 0.3220 0.3220
0.3668 0.3668 0.2279 0.2279 0.2171 0.2171 0.1200 0.1200 0.1549 0.1324
0.1142 0.0423 0.0878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.55123182
-Hartree energ DENC = -1293.09002234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.81150221
PAW double counting = 1702.74870124 -1602.56971694
entropy T*S EENTRO = -0.29997687
eigenvalues EBANDS = -525.75551010
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.06026318 eV
energy without entropy = -38.76028631 energy(sigma->0) = -38.96027089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 505
total energy-change (2. order) :-0.1014298E-01 (-0.2857641E-02)
number of electron 64.0000028 magnetization
augmentation part -0.4895633 magnetization
Broyden mixing:
rms(total) = 0.32836E+00 rms(broyden)= 0.32827E+00
rms(prec ) = 0.44352E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5097
2.5054 2.1590 1.2929 0.7736 0.7736 0.3343 0.3343 0.5436 0.5436 0.4052
0.3246 0.3246 0.2614 0.2331 0.2331 0.2135 0.2135 0.1200 0.1200 0.0423
0.1467 0.1324 0.1142 0.0878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.55123182
-Hartree energ DENC = -1292.73438640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.78432199
PAW double counting = 1702.11176256 -1601.92938617
entropy T*S EENTRO = -0.28290222
eigenvalues EBANDS = -526.11457553
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.07040616 eV
energy without entropy = -38.78750394 energy(sigma->0) = -38.97610542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 553
total energy-change (2. order) : 0.2561507E-02 (-0.1039555E-02)
number of electron 64.0000027 magnetization
augmentation part -0.5370654 magnetization
Broyden mixing:
rms(total) = 0.26060E+00 rms(broyden)= 0.26059E+00
rms(prec ) = 0.35361E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5368
2.8249 2.0816 1.4662 0.9093 0.9093 0.6292 0.3343 0.3343 0.4817 0.4817
0.3772 0.3237 0.3237 0.2759 0.2359 0.2359 0.2147 0.2147 0.1200 0.1200
0.0423 0.1483 0.1324 0.1142 0.0878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.55123182
-Hartree energ DENC = -1292.90631941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.78690080
PAW double counting = 1702.56526273 -1602.38728948
entropy T*S EENTRO = -0.29743059
eigenvalues EBANDS = -525.92372832
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.06784465 eV
energy without entropy = -38.77041407 energy(sigma->0) = -38.96870113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 506
total energy-change (2. order) : 0.3112605E-02 (-0.1083842E-02)
number of electron 64.0000026 magnetization
augmentation part -0.5300085 magnetization
Broyden mixing:
rms(total) = 0.10056E+00 rms(broyden)= 0.10030E+00
rms(prec ) = 0.13650E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5657
2.9626 2.2061 1.2526 1.2526 0.8531 0.8531 0.6725 0.6725 0.3343 0.3343
0.4062 0.3241 0.3241 0.3442 0.2360 0.2360 0.2367 0.2367 0.2072 0.1200
0.1200 0.1482 0.1324 0.1142 0.0423 0.0878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.55123182
-Hartree energ DENC = -1292.82957526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.78213804
PAW double counting = 1702.65663390 -1602.48071875
entropy T*S EENTRO = -0.30918032
eigenvalues EBANDS = -525.97878927
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.06473205 eV
energy without entropy = -38.75555173 energy(sigma->0) = -38.96167194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.7664373E-02 (-0.4044698E-03)
number of electron 64.0000026 magnetization
augmentation part -0.4975471 magnetization
Broyden mixing:
rms(total) = 0.14747E+00 rms(broyden)= 0.14740E+00
rms(prec ) = 0.20657E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5910
3.3130 2.1397 1.4156 1.4156 0.8499 0.8499 0.9067 0.3343 0.3343 0.5461
0.5461 0.3241 0.3241 0.3647 0.3647 0.2361 0.2361 0.2544 0.2286 0.2080
0.1200 0.1200 0.1482 0.1324 0.1142 0.0423 0.0878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.55123182
-Hartree energ DENC = -1292.68014562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.76765164
PAW double counting = 1703.02229402 -1602.84684277
entropy T*S EENTRO = -0.30268320
eigenvalues EBANDS = -526.12743011
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.07239642 eV
energy without entropy = -38.76971322 energy(sigma->0) = -38.97150202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 635
total energy-change (2. order) :-0.4229883E-02 (-0.5528365E-02)
number of electron 64.0000023 magnetization
augmentation part -0.5853098 magnetization
Broyden mixing:
rms(total) = 0.28535E+00 rms(broyden)= 0.28511E+00
rms(prec ) = 0.38678E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5885
3.4995 2.1644 1.2993 1.2993 0.9513 0.9513 0.8264 0.5942 0.5942 0.3343
0.3343 0.3847 0.3847 0.3240 0.3240 0.2926 0.2360 0.2360 0.2380 0.2380
0.2073 0.1200 0.1200 0.0423 0.0878 0.1142 0.1324 0.1482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.55123182
-Hartree energ DENC = -1292.91182694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.77680699
PAW double counting = 1703.22809248 -1603.05505668
entropy T*S EENTRO = -0.33224647
eigenvalues EBANDS = -525.87715531
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.07662630 eV
energy without entropy = -38.74437984 energy(sigma->0) = -38.96587748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.8601805E-02 (-0.1382976E-02)
number of electron 64.0000024 magnetization
augmentation part -0.5592797 magnetization
Broyden mixing:
rms(total) = 0.85479E-01 rms(broyden)= 0.85338E-01
rms(prec ) = 0.11619E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6197
3.7600 2.2150 1.4859 1.3515 1.3515 0.8861 0.7780 0.7780 0.3343 0.3343
0.5688 0.4763 0.3240 0.3240 0.3775 0.3775 0.3221 0.2362 0.2362 0.2509
0.2315 0.2077 0.1200 0.1200 0.0423 0.0878 0.1142 0.1324 0.1482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.55123182
-Hartree energ DENC = -1292.84850968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.77191888
PAW double counting = 1703.55567665 -1603.37982368
entropy T*S EENTRO = -0.32238581
eigenvalues EBANDS = -525.93966047
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.06802450 eV
energy without entropy = -38.74563869 energy(sigma->0) = -38.96056256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.2650649E-02 (-0.8826263E-03)
number of electron 64.0000025 magnetization
augmentation part -0.5468517 magnetization
Broyden mixing:
rms(total) = 0.78480E-01 rms(broyden)= 0.78219E-01
rms(prec ) = 0.10636E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6438
4.1010 2.4349 1.6751 1.2100 1.2100 1.0769 0.7950 0.7950 0.6301 0.6301
0.3343 0.3343 0.3241 0.3241 0.3993 0.3993 0.3575 0.3575 0.2362 0.2362
0.2506 0.2315 0.2077 0.1200 0.1200 0.0423 0.0878 0.1142 0.1324 0.1482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.55123182
-Hartree energ DENC = -1292.84130406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.76909046
PAW double counting = 1704.12403334 -1603.94656673
entropy T*S EENTRO = -0.31292888
eigenvalues EBANDS = -525.95775890
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.07067515 eV
energy without entropy = -38.75774627 energy(sigma->0) = -38.96636552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.5546782E-03 (-0.4284367E-03)
number of electron 64.0000025 magnetization
augmentation part -0.5604078 magnetization
Broyden mixing:
rms(total) = 0.27662E-01 rms(broyden)= 0.27571E-01
rms(prec ) = 0.37465E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6668
4.4463 2.5858 1.7954 1.1716 1.1716 1.1730 0.8196 0.8196 0.7557 0.3343
0.3343 0.5879 0.5879 0.3241 0.3241 0.3770 0.3770 0.3890 0.3683 0.2362
0.2362 0.2508 0.2314 0.2077 0.1200 0.1200 0.0423 0.0878 0.1142 0.1324
0.1482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.55123182
-Hartree energ DENC = -1292.88482436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.77242402
PAW double counting = 1704.23572196 -1604.05929730
entropy T*S EENTRO = -0.32078156
eigenvalues EBANDS = -525.90923221
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.07122983 eV
energy without entropy = -38.75044826 energy(sigma->0) = -38.96430264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 386
total energy-change (2. order) :-0.2411298E-03 (-0.3150337E-04)
number of electron 64.0000025 magnetization
augmentation part -0.5526877 magnetization
Broyden mixing:
rms(total) = 0.18537E-01 rms(broyden)= 0.18530E-01
rms(prec ) = 0.25878E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6878
4.5983 2.7078 1.8222 1.5252 1.2017 1.2017 0.7767 0.7767 0.7821 0.7821
0.3343 0.3343 0.5530 0.5530 0.3241 0.3241 0.3890 0.3890 0.3540 0.3540
0.2362 0.2362 0.2506 0.2314 0.2077 0.1200 0.1200 0.0423 0.0878 0.1142
0.1324 0.1482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.55123182
-Hartree energ DENC = -1292.85829309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.77098418
PAW double counting = 1704.31278309 -1604.13570643
entropy T*S EENTRO = -0.31876473
eigenvalues EBANDS = -525.93723359
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.07147096 eV
energy without entropy = -38.75270622 energy(sigma->0) = -38.96521605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) :-0.4443914E-04 (-0.1240280E-04)
number of electron 64.0000025 magnetization
augmentation part -0.5575752 magnetization
Broyden mixing:
rms(total) = 0.22868E-01 rms(broyden)= 0.22864E-01
rms(prec ) = 0.31179E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7114
4.8076 2.8819 2.0249 1.5426 1.1669 1.1669 1.1622 0.7899 0.7899 0.6678
0.6678 0.3343 0.3343 0.6190 0.4879 0.3241 0.3241 0.3768 0.3768 0.3512
0.3512 0.2362 0.2362 0.2506 0.2314 0.2077 0.1200 0.1200 0.0423 0.0878
0.1142 0.1324 0.1482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.55123182
-Hartree energ DENC = -1292.87362374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.77139311
PAW double counting = 1704.33832597 -1604.16119815
entropy T*S EENTRO = -0.32027928
eigenvalues EBANDS = -525.92089292
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.07151540 eV
energy without entropy = -38.75123611 energy(sigma->0) = -38.96475563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 361
total energy-change (2. order) :-0.3419877E-04 (-0.1407816E-04)
number of electron 64.0000025 magnetization
augmentation part -0.5616999 magnetization
Broyden mixing:
rms(total) = 0.14561E-01 rms(broyden)= 0.14541E-01
rms(prec ) = 0.20032E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7290
5.0374 3.0531 2.0253 1.6598 1.1617 1.1617 1.0128 1.0128 0.9322 0.7227
0.7227 0.3343 0.3343 0.5751 0.5751 0.3241 0.3241 0.4322 0.3808 0.3808
0.3476 0.3476 0.2362 0.2362 0.2507 0.2314 0.2077 0.1200 0.1200 0.0423
0.0878 0.1142 0.1324 0.1482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.55123182
-Hartree energ DENC = -1292.89444599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.77224882
PAW double counting = 1704.40050640 -1604.22306797
entropy T*S EENTRO = -0.32040148
eigenvalues EBANDS = -525.90114900
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.07154959 eV
energy without entropy = -38.75114812 energy(sigma->0) = -38.96474910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.8629852E-04 (-0.2497359E-04)
number of electron 64.0000025 magnetization
augmentation part -0.5584084 magnetization
Broyden mixing:
rms(total) = 0.20583E-01 rms(broyden)= 0.20559E-01
rms(prec ) = 0.28345E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7552
5.2841 3.2430 2.1509 1.6148 1.6148 1.1339 1.1339 0.9808 0.9808 0.7415
0.7415 0.3343 0.3343 0.5794 0.5794 0.5150 0.4427 0.3241 0.3241 0.3800
0.3800 0.3466 0.3466 0.2362 0.2362 0.2506 0.2314 0.2077 0.1200 0.1200
0.0423 0.0878 0.1142 0.1324 0.1482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.55123182
-Hartree energ DENC = -1292.89476141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.77234622
PAW double counting = 1704.42608690 -1604.24848669
entropy T*S EENTRO = -0.31840072
eigenvalues EBANDS = -525.90317981
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.07163589 eV
energy without entropy = -38.75323517 energy(sigma->0) = -38.96550232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.5848976E-04 (-0.5532134E-05)
number of electron 64.0000025 magnetization
augmentation part -0.5562675 magnetization
Broyden mixing:
rms(total) = 0.72759E-02 rms(broyden)= 0.72660E-02
rms(prec ) = 0.98725E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7723
5.4387 3.3615 2.1647 2.0033 1.1535 1.1535 1.1786 1.1786 0.9232 0.9232
0.7531 0.7531 0.3343 0.3343 0.5994 0.5994 0.4616 0.4616 0.3241 0.3241
0.3796 0.3796 0.3469 0.3469 0.2362 0.2362 0.2506 0.2314 0.2077 0.1200
0.1200 0.0423 0.0878 0.1142 0.1324 0.1482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.55123182
-Hartree energ DENC = -1292.88609207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.77220183
PAW double counting = 1704.35271699 -1604.17511342
entropy T*S EENTRO = -0.31858595
eigenvalues EBANDS = -525.91146440
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.07157740 eV
energy without entropy = -38.75299146 energy(sigma->0) = -38.96538209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 265
total energy-change (2. order) :-0.3012703E-04 (-0.2155871E-05)
number of electron 64.0000025 magnetization
augmentation part -0.5561042 magnetization
Broyden mixing:
rms(total) = 0.94501E-03 rms(broyden)= 0.88274E-03
rms(prec ) = 0.12766E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7870
5.6623 3.4049 2.3272 2.1372 1.1582 1.1582 1.1343 1.1343 1.0492 1.0492
0.7452 0.7452 0.3343 0.3343 0.6127 0.6127 0.5766 0.4591 0.4591 0.3241
0.3241 0.3785 0.3785 0.3470 0.3470 0.2362 0.2362 0.2506 0.2314 0.2077
0.1200 0.1200 0.0423 0.0878 0.1142 0.1324 0.1482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.55123182
-Hartree energ DENC = -1292.88230524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.77178861
PAW double counting = 1704.28470672 -1604.10713950
entropy T*S EENTRO = -0.31895671
eigenvalues EBANDS = -525.91446103
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.07160753 eV
energy without entropy = -38.75265082 energy(sigma->0) = -38.96528863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1763079E-04 (-0.5226259E-06)
number of electron 64.0000025 magnetization
augmentation part -0.5555688 magnetization
Broyden mixing:
rms(total) = 0.41577E-02 rms(broyden)= 0.41533E-02
rms(prec ) = 0.58077E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8011
5.8043 3.5471 2.5320 2.1075 1.2255 1.2255 1.1261 1.1261 0.9969 0.9969
0.8642 0.7537 0.7537 0.3343 0.3343 0.6219 0.6219 0.5752 0.3241 0.3241
0.4329 0.4329 0.3791 0.3791 0.3470 0.3470 0.2362 0.2362 0.2506 0.2314
0.2077 0.1200 0.1200 0.0423 0.0878 0.1142 0.1324 0.1482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.55123182
-Hartree energ DENC = -1292.87984903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.77158215
PAW double counting = 1704.22083318 -1604.04327076
entropy T*S EENTRO = -0.31898732
eigenvalues EBANDS = -525.91669300
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.07162516 eV
energy without entropy = -38.75263784 energy(sigma->0) = -38.96529605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 265
total energy-change (2. order) :-0.1931103E-06 (-0.3608695E-06)
number of electron 64.0000025 magnetization
augmentation part -0.5555688 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.55123182
-Hartree energ DENC = -1292.88213899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.77167288
PAW double counting = 1704.20289643 -1604.02535961
entropy T*S EENTRO = -0.31896306
eigenvalues EBANDS = -525.91449261
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.07162535 eV
energy without entropy = -38.75266229 energy(sigma->0) = -38.96530433
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.8404 2 -74.0355 3 -74.1472 4 -96.2417 5 -95.8700
6 -96.0833 7 -95.5716 8 -94.7894 9 -95.7080 10 -79.0182
11 -39.9395 12 -40.6869 13 -39.8701 14 -40.7812 15 -40.0324
16 -40.3345 17 -40.3537 18 -40.8639 19 -40.3709 20 -42.9219
21 -40.7961 22 -40.9352 23 -40.9308 24 -40.3232 25 -41.0068
26 -40.7641 27 -41.0387 28 -40.6026 29 -41.0159
E-fermi : -4.8689 XC(G=0): -3.1473 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.7598 2.00000
2 -16.5797 2.00000
3 -16.3719 2.00000
4 -16.3502 2.00000
5 -13.0003 2.00000
6 -11.7513 2.00000
7 -11.6468 2.00000
8 -11.5823 2.00000
9 -11.5699 2.00000
10 -11.0042 2.00000
11 -7.2769 2.00000
12 -7.1754 2.00000
13 -6.5874 2.00000
14 -6.5595 2.00000
15 -6.4300 2.00000
16 -6.3454 2.00000
17 -5.9827 2.00000
18 -5.6882 2.00000
19 -5.5699 2.00001
20 -5.3960 2.00124
21 -5.3205 2.00637
22 -5.2292 2.02875
23 -5.1643 2.05734
24 -5.0732 2.05443
25 -5.0476 2.02055
26 -5.0094 1.92155
27 -4.9874 1.83324
28 -4.9722 1.75809
29 -4.9344 1.52315
30 -4.9167 1.39246
31 -4.8958 1.22542
32 -4.8879 1.16050
33 -4.8577 0.90590
34 -4.8475 0.82014
35 -4.8289 0.66911
36 -4.8091 0.51862
37 -4.7722 0.27823
38 -4.7506 0.16795
39 -4.6527 -0.06324
40 -4.6181 -0.07067
41 -4.5417 -0.04283
42 -4.4325 -0.00851
43 -4.3315 -0.00096
44 -4.2521 -0.00012
45 -4.1813 -0.00001
46 -4.0597 -0.00000
47 -3.9336 -0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.7597 2.00000
2 -16.5797 2.00000
3 -16.3719 2.00000
4 -16.3502 2.00000
5 -13.0003 2.00000
6 -11.7513 2.00000
7 -11.6469 2.00000
8 -11.5823 2.00000
9 -11.5697 2.00000
10 -11.0042 2.00000
11 -7.2778 2.00000
12 -7.1755 2.00000
13 -6.5895 2.00000
14 -6.5558 2.00000
15 -6.4319 2.00000
16 -6.3432 2.00000
17 -5.9860 2.00000
18 -5.6827 2.00000
19 -5.5770 2.00001
20 -5.3833 2.00167
21 -5.3403 2.00428
22 -5.2069 2.03796
23 -5.1601 2.05913
24 -5.0748 2.05589
25 -5.0506 2.02566
26 -5.0040 1.90215
27 -4.9958 1.86970
28 -4.9514 1.63659
29 -4.9164 1.38972
30 -4.9123 1.35772
31 -4.9014 1.27106
32 -4.8712 1.01968
33 -4.8661 0.97637
34 -4.8574 0.90268
35 -4.8325 0.69796
36 -4.8091 0.51812
37 -4.7711 0.27229
38 -4.7543 0.18513
39 -4.6739 -0.04459
40 -4.6316 -0.07044
41 -4.5612 -0.05182
42 -4.4286 -0.00790
43 -4.3318 -0.00097
44 -4.2494 -0.00011
45 -4.1767 -0.00001
46 -4.0618 -0.00000
47 -3.9545 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.7597 2.00000
2 -16.5797 2.00000
3 -16.3719 2.00000
4 -16.3502 2.00000
5 -13.0003 2.00000
6 -11.7512 2.00000
7 -11.6470 2.00000
8 -11.5824 2.00000
9 -11.5698 2.00000
10 -11.0042 2.00000
11 -7.2767 2.00000
12 -7.1754 2.00000
13 -6.5864 2.00000
14 -6.5601 2.00000
15 -6.4299 2.00000
16 -6.3448 2.00000
17 -5.9825 2.00000
18 -5.6895 2.00000
19 -5.5704 2.00001
20 -5.3965 2.00122
21 -5.3212 2.00628
22 -5.2088 2.03715
23 -5.1367 2.06747
24 -5.1076 2.07060
25 -5.0716 2.05295
26 -5.0263 1.97330
27 -4.9820 1.80786
28 -4.9483 1.61667
29 -4.9393 1.55683
30 -4.9308 1.49724
31 -4.9059 1.30704
32 -4.8809 1.10159
33 -4.8537 0.87223
34 -4.8367 0.73136
35 -4.8289 0.66881
36 -4.7888 0.37874
37 -4.7680 0.25517
38 -4.7541 0.18413
39 -4.6506 -0.06439
40 -4.6193 -0.07075
41 -4.5473 -0.04542
42 -4.4342 -0.00877
43 -4.3343 -0.00103
44 -4.2526 -0.00012
45 -4.1821 -0.00001
46 -4.0629 -0.00000
47 -3.9560 -0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.7596 2.00000
2 -16.5797 2.00000
3 -16.3719 2.00000
4 -16.3502 2.00000
5 -13.0003 2.00000
6 -11.7511 2.00000
7 -11.6471 2.00000
8 -11.5824 2.00000
9 -11.5697 2.00000
10 -11.0042 2.00000
11 -7.2776 2.00000
12 -7.1756 2.00000
13 -6.5885 2.00000
14 -6.5563 2.00000
15 -6.4319 2.00000
16 -6.3427 2.00000
17 -5.9858 2.00000
18 -5.6837 2.00000
19 -5.5775 2.00001
20 -5.3816 2.00173
21 -5.3404 2.00428
22 -5.1699 2.05485
23 -5.1573 2.06027
24 -5.1124 2.07090
25 -5.0731 2.05437
26 -5.0262 1.97319
27 -4.9606 1.69300
28 -4.9527 1.64519
29 -4.9204 1.42072
30 -4.9159 1.38564
31 -4.9007 1.26545
32 -4.8779 1.07645
33 -4.8603 0.92736
34 -4.8499 0.84050
35 -4.8266 0.65101
36 -4.8032 0.47589
37 -4.7635 0.23111
38 -4.7548 0.18735
39 -4.6723 -0.04648
40 -4.6322 -0.07036
41 -4.5661 -0.05405
42 -4.4292 -0.00800
43 -4.3348 -0.00105
44 -4.2496 -0.00011
45 -4.1774 -0.00001
46 -4.0663 -0.00000
47 -3.9414 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.919 16.716 -0.000 0.001 0.000 0.001 -0.002 0.000
16.716 20.075 -0.000 0.001 0.000 0.001 -0.002 0.000
-0.000 -0.000 -7.355 0.002 0.001 -10.201 0.003 0.001
0.001 0.001 0.002 -7.356 0.004 0.003 -10.203 0.007
0.000 0.000 0.001 0.004 -7.338 0.001 0.007 -10.175
0.001 0.001 -10.201 0.003 0.001 -13.502 0.004 0.002
-0.002 -0.002 0.003 -10.203 0.007 0.004 -13.504 0.010
0.000 0.000 0.001 0.007 -10.175 0.002 0.010 -13.463
total augmentation occupancy for first ion, spin component: 1
2.803 -0.460 -0.073 0.241 -0.002 0.013 -0.032 -0.001
-0.460 0.185 0.094 -0.318 0.005 -0.012 0.031 -0.001
-0.073 0.094 1.098 -0.045 0.059 -0.048 0.028 -0.023
0.241 -0.318 -0.045 1.176 0.018 0.028 -0.091 0.010
-0.002 0.005 0.059 0.018 1.281 -0.023 0.010 -0.059
0.013 -0.012 -0.048 0.028 -0.023 0.003 -0.004 0.002
-0.032 0.031 0.028 -0.091 0.010 -0.004 0.009 -0.001
-0.001 -0.001 -0.023 0.010 -0.059 0.002 -0.001 0.004
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -233.55678 94.99702 -320.99356 4.72802 -55.58744 8.07967
Hartree 358.65243 657.31315 277.18220 -4.29268 -55.24852 -2.52545
E(xc) -195.15998 -195.36283 -195.15431 -0.10198 -0.35513 -0.04237
Local -759.26740 -1380.68685 -586.28108 -6.24536 109.14341 -10.36381
n-local 165.64704 171.95061 164.16645 3.18301 4.69259 1.49934
augment -33.36084 -34.12834 -32.86962 -0.63339 -0.49974 -0.16918
Kinetic 665.24350 655.64994 661.61779 7.71621 4.80173 4.37198
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.3327456 -24.7980184 -26.8628269 4.3538265 6.9469009 0.8501739
in kB -19.5322815 -18.3938995 -19.9254686 3.2294454 5.1528551 0.6306155
external PRESSURE = -19.2838832 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.149E+02 0.245E+01 0.191E+02 -.143E+02 0.743E-01 -.279E+02 -.383E-01 -.381E+01 0.135E+02 0.340E-02 0.432E-02 -.222E-03
0.174E+02 0.205E+02 -.234E+02 -.155E+02 -.230E+02 0.258E+02 -.298E+01 0.405E+01 -.356E+01 0.507E-03 -.292E-03 0.137E-02
-.161E+02 -.134E+02 0.842E+01 0.155E+02 0.144E+02 -.805E+01 0.122E+01 -.168E+01 -.724E+00 0.345E-03 0.492E-03 -.206E-02
0.304E+00 -.136E+02 -.244E+02 0.417E+00 0.142E+02 0.262E+02 -.133E+01 -.860E+00 -.305E+01 0.171E-02 -.462E-02 0.108E-02
-.265E+02 0.385E+01 0.223E+02 0.227E+02 -.598E+01 -.206E+02 0.518E+01 0.307E+01 -.276E+01 0.844E-03 -.231E-02 0.749E-03
-.235E+02 -.429E+01 -.166E+02 0.250E+02 0.501E+01 0.174E+02 -.235E+01 -.110E+01 -.113E+01 -.481E-04 -.192E-02 0.159E-02
-.299E+02 0.170E+01 -.434E+02 0.303E+02 -.232E+01 0.466E+02 -.161E+01 0.753E+00 -.528E+01 0.418E-02 0.181E-02 0.115E-02
0.376E+02 0.259E+02 0.167E+02 -.396E+02 -.290E+02 -.136E+02 -.172E+01 -.310E+01 -.796E+01 -.856E-03 0.424E-03 0.753E-03
0.210E+02 -.114E+02 0.196E+02 -.236E+02 0.140E+02 -.183E+02 0.445E+01 -.453E+01 -.204E+01 0.201E-02 0.313E-02 -.245E-02
-.827E+01 0.106E+02 0.234E+02 0.893E+01 -.109E+02 -.235E+02 -.909E+00 0.506E+00 0.692E-01 0.890E-03 -.305E-03 -.177E-02
-.240E+01 0.411E+01 0.110E+02 0.213E+01 -.380E+01 -.107E+02 -.842E+00 0.140E+01 0.229E+00 0.294E-03 0.164E-02 -.804E-03
-.311E+01 -.157E+01 0.260E+01 0.306E+01 0.152E+01 -.251E+01 0.223E-02 0.144E-01 -.783E-02 -.217E-03 0.108E-02 -.829E-03
-.134E+02 -.327E+01 0.128E+02 0.128E+02 0.281E+01 -.121E+02 -.943E+00 -.657E+00 0.796E+00 -.291E-03 -.149E-02 -.123E-03
0.975E+01 -.334E+01 -.906E+01 -.986E+01 0.258E+01 0.853E+01 0.579E-02 -.662E-01 -.145E+00 -.138E-02 0.202E-02 0.553E-03
-.192E+01 0.325E+00 -.645E+00 0.180E+01 -.317E+00 0.964E+00 -.349E-01 0.423E-01 0.804E-01 0.984E-03 0.778E-03 0.855E-03
-.889E+01 -.116E+01 0.403E+01 0.858E+01 0.126E+01 -.404E+01 -.894E-01 0.108E+00 0.231E-01 0.603E-03 0.841E-03 -.641E-03
-.428E+01 -.510E+00 -.428E+01 0.456E+01 0.616E+00 0.427E+01 0.298E-01 -.216E-01 0.295E-01 0.591E-03 0.178E-03 0.662E-03
0.356E+01 0.193E+01 -.391E+01 -.336E+01 -.162E+01 0.380E+01 0.100E-01 0.657E-01 -.615E-02 -.147E-02 0.666E-03 0.748E-03
0.710E+01 -.134E+01 0.449E+01 -.654E+01 0.142E+01 -.375E+01 0.745E-01 -.664E-01 0.229E+00 -.354E-03 -.116E-02 0.329E-03
-.203E+01 -.177E+02 -.123E+02 0.747E+01 0.280E+02 0.182E+02 -.187E+01 -.376E+01 -.239E+01 -.287E-03 -.119E-03 0.433E-03
-.711E+00 -.409E+01 0.168E+01 0.774E+00 0.357E+01 -.193E+01 0.816E-01 -.145E+00 0.293E-01 0.148E-02 -.127E-02 0.111E-03
0.345E+01 -.299E+01 0.121E+02 -.333E+01 0.245E+01 -.114E+02 0.638E-01 -.131E+00 0.306E+00 -.845E-04 -.529E-03 -.196E-03
0.123E+02 0.119E+02 -.210E+02 -.114E+02 -.106E+02 0.189E+02 0.459E+00 0.571E+00 -.682E+00 0.110E-02 0.261E-02 -.522E-04
0.741E+01 -.304E+01 -.695E+01 -.710E+01 0.304E+01 0.691E+01 0.520E-01 -.793E-01 -.955E-02 -.591E-03 -.142E-02 0.299E-03
0.151E+02 -.327E+01 0.818E+01 -.144E+02 0.248E+01 -.668E+01 0.168E+00 -.138E+00 0.269E+00 -.261E-02 0.379E-02 -.210E-02
-.407E+01 -.216E+01 -.902E+00 0.370E+01 0.413E+00 0.976E+00 -.119E+00 -.307E+00 0.216E-01 -.323E-03 0.740E-03 0.772E-03
-.307E+01 0.435E+01 -.255E+01 0.321E+01 -.279E+01 0.257E+01 0.584E-01 0.359E+00 0.146E-01 -.281E-03 0.710E-03 0.903E-03
0.407E+01 0.365E+01 0.912E+01 -.440E+01 -.280E+01 -.884E+01 -.314E-01 0.125E+00 0.855E-01 -.194E-03 0.203E-03 -.374E-03
-.254E+01 0.536E+01 0.773E+01 0.239E+01 -.466E+01 -.725E+01 -.285E-01 0.542E-01 0.445E-01 0.673E-03 -.189E-02 -.128E-02
-----------------------------------------------------------------------------------------------
0.306E+01 0.934E+01 0.140E+02 0.218E-13 -.888E-14 0.284E-13 -.306E+01 -.935E+01 -.140E+02 0.106E-01 0.810E-02 -.538E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.14870 11.77623 7.69997 0.540341 -1.277649 4.722828
14.41931 7.86479 9.37126 -1.066707 1.499029 -1.111877
7.17207 4.93555 5.22165 0.605616 -0.728633 -0.355605
1.25863 3.78609 9.27695 -0.610556 -0.321342 -1.193453
3.78110 0.73557 5.89772 1.380511 0.934633 -1.005308
6.50946 1.44945 10.03953 -0.798749 -0.381198 -0.340114
2.88737 0.11704 9.79769 -1.223485 0.133655 -2.105088
11.95307 1.39806 7.02407 -3.784149 -6.264894 -4.793016
0.42634 9.11978 3.96709 1.841971 -1.962752 -0.812840
2.09724 5.39679 4.67014 -0.248118 0.179550 0.039338
1.34451 7.50866 3.68221 -1.114517 1.706748 0.489440
7.59908 7.87548 2.10359 -0.052937 -0.037640 0.081002
5.12744 1.62180 4.78082 -1.622369 -1.121835 1.468044
12.63085 10.75554 9.75495 -0.110406 -0.828930 -0.676511
1.70215 9.66771 0.70328 -0.156159 0.050996 0.400209
4.10955 8.93361 4.06390 -0.395921 0.208492 0.014666
4.47204 6.61703 8.84909 0.316115 0.085284 0.012272
10.08893 9.09808 9.99987 0.208645 0.375483 -0.112429
14.91723 3.82361 6.42762 0.633959 0.011349 0.965338
12.45477 2.36944 7.62147 3.567006 6.585081 3.545648
10.05190 3.77563 5.57049 0.146500 -0.659750 -0.213932
11.74954 2.19837 4.43658 0.184173 -0.677666 1.011305
0.46274 10.87564 9.02362 1.354828 1.899395 -2.779720
12.29431 4.22042 9.34732 0.361101 -0.074177 -0.044370
13.30557 9.36214 8.26351 0.883087 -0.931111 1.765500
7.45102 9.76331 8.87451 -0.489433 -2.048757 0.095701
6.86873 7.91287 8.83970 0.191828 1.923809 0.034154
12.80976 0.09828 4.19548 -0.366337 0.975045 0.368759
8.38593 2.43209 3.77286 -0.175839 0.747784 0.530059
-----------------------------------------------------------------------------------
total drift: 0.012800 0.000811 -0.003634
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -39.0716253538 eV
energy without entropy= -38.7526622902 energy(sigma->0) = -38.96530433
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.2 %
volume of typ 2: 1.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.123 1.594 0.001 2.719
2 1.137 1.568 0.000 2.705
3 1.141 1.560 0.000 2.702
4 0.959 0.423 0.001 1.383
5 0.947 0.446 0.010 1.404
6 0.948 0.468 0.001 1.416
7 0.939 0.446 0.004 1.388
8 0.923 0.660 0.059 1.641
9 0.937 0.464 0.010 1.411
10 1.324 2.525 0.000 3.849
11 0.113 0.000 0.000 0.113
12 0.097 0.000 0.000 0.097
13 0.116 0.000 0.000 0.116
14 0.094 0.000 0.000 0.094
15 0.100 0.000 0.000 0.100
16 0.098 0.000 0.000 0.098
17 0.098 0.000 0.000 0.098
18 0.094 0.000 0.000 0.094
19 0.096 0.000 0.000 0.096
20 0.189 0.001 0.000 0.190
21 0.092 0.000 0.000 0.092
22 0.092 0.000 0.000 0.092
23 0.094 0.000 0.000 0.094
24 0.100 0.000 0.000 0.100
25 0.088 0.000 0.000 0.088
26 0.094 0.000 0.000 0.094
27 0.088 0.000 0.000 0.088
28 0.097 0.000 0.000 0.097
29 0.093 0.000 0.000 0.093
--------------------------------------------------
tot 12.31 10.16 0.09 22.55
total amount of memory used by VASP MPI-rank0 411351. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3184. kBytes
fftplans : 79712. kBytes
grid : 179635. kBytes
one-center: 89. kBytes
wavefun : 118731. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 40.602
User time (sec): 38.725
System time (sec): 1.878
Elapsed time (sec): 40.733
Maximum memory used (kb): 1241296.
Average memory used (kb): N/A
Minor page faults: 223507
Major page faults: 0
Voluntary context switches: 521