./iterations/neb1_max2_image01_iter133_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 23:48:02
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 0.075 0.982 0.642-
2 0.963 0.654 0.780-
3 0.485 0.403 0.435-
4 0.078 0.319 0.778-
5 0.251 0.062 0.491-
6 0.433 0.122 0.837-
7 0.198 0.006 0.816-
8 0.798 0.116 0.585- 20 1.24
9 0.030 0.759 0.330-
10 0.126 0.468 0.388-
11 0.085 0.627 0.311-
12 0.504 0.658 0.173-
13 0.341 0.136 0.398-
14 0.840 0.897 0.813-
15 0.112 0.806 0.058-
16 0.272 0.745 0.339-
17 0.297 0.552 0.738-
18 0.672 0.759 0.834-
19 0.988 0.323 0.534-
20 0.832 0.195 0.636- 8 1.24
21 0.676 0.313 0.463-
22 0.785 0.183 0.370-
23 0.032 0.905 0.752-
24 0.821 0.351 0.779-
25 0.889 0.779 0.689-
26 0.498 0.813 0.740-
27 0.459 0.658 0.737-
28 0.859 0.003 0.348-
29 0.568 0.195 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)
0.074792690 0.982099900 0.641832730
0.963063300 0.654178950 0.779811760
0.485255740 0.402553000 0.435159360
0.077678530 0.319437510 0.777783240
0.250734680 0.062176580 0.491470330
0.432621310 0.121971930 0.837068620
0.197591140 0.006225710 0.815594660
0.798250990 0.115828690 0.585332560
0.030389600 0.758966580 0.330107990
0.126258460 0.468339670 0.387694640
0.085029710 0.627117010 0.310755230
0.503841780 0.657894120 0.173224980
0.340625930 0.135960680 0.398273190
0.840181190 0.897020900 0.813236380
0.111950910 0.806238540 0.058151300
0.272310640 0.745131500 0.338538820
0.296724080 0.551900870 0.737744520
0.671534070 0.758847520 0.833618320
0.988135370 0.322554320 0.534430360
0.831935410 0.195443200 0.635550050
0.675774990 0.313096170 0.462925300
0.784617550 0.182601650 0.369576010
0.032495890 0.905464940 0.752106300
0.821068610 0.351219690 0.779133530
0.888937140 0.779093960 0.688640580
0.497860850 0.812659190 0.739512350
0.459104420 0.658439120 0.736770340
0.858722510 0.003315440 0.348133210
0.567806450 0.194958630 0.314235290
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)
0.07479269 0.98209990 0.64183273
0.96306330 0.65417895 0.77981176
0.48525574 0.40255300 0.43515936
0.07767853 0.31943751 0.77778324
0.25073468 0.06217658 0.49147033
0.43262131 0.12197193 0.83706862
0.19759114 0.00622571 0.81559466
0.79825099 0.11582869 0.58533256
0.03038960 0.75896658 0.33010799
0.12625846 0.46833967 0.38769464
0.08502971 0.62711701 0.31075523
0.50384178 0.65789412 0.17322498
0.34062593 0.13596068 0.39827319
0.84018119 0.89702090 0.81323638
0.11195091 0.80623854 0.05815130
0.27231064 0.74513150 0.33853882
0.29672408 0.55190087 0.73774452
0.67153407 0.75884752 0.83361832
0.98813537 0.32255432 0.53443036
0.83193541 0.19544320 0.63555005
0.67577499 0.31309617 0.46292530
0.78461755 0.18260165 0.36957601
0.03249589 0.90546494 0.75210630
0.82106861 0.35121969 0.77913353
0.88893714 0.77909396 0.68864058
0.49786085 0.81265919 0.73951235
0.45910442 0.65843912 0.73677034
0.85872251 0.00331544 0.34813321
0.56780645 0.19495863 0.31423529
position of ions in cartesian coordinates (Angst):
1.12189035 11.78519880 7.70199276
14.44594950 7.85014740 9.35774112
7.27883610 4.83063600 5.22191232
1.16517795 3.83325012 9.33339888
3.76102020 0.74611896 5.89764396
6.48931965 1.46366316 10.04482344
2.96386710 0.07470852 9.78713592
11.97376485 1.38994428 7.02399072
0.45584400 9.10759896 3.96129588
1.89387690 5.62007604 4.65233568
1.27544565 7.52540412 3.72906276
7.55762670 7.89472944 2.07869976
5.10938895 1.63152816 4.77927828
12.60271785 10.76425080 9.75883656
1.67926365 9.67486248 0.69781560
4.08465960 8.94157800 4.06246584
4.45086120 6.62281044 8.85293424
10.07301105 9.10617024 10.00341984
14.82203055 3.87065184 6.41316432
12.47903115 2.34531840 7.62660060
10.13662485 3.75715404 5.55510360
11.76926325 2.19121980 4.43491212
0.48743835 10.86557928 9.02527560
12.31602915 4.21463628 9.34960236
13.33405710 9.34912752 8.26368696
7.46791275 9.75191028 8.87414820
6.88656630 7.90126944 8.84124408
12.88083765 0.03978528 4.17759852
8.51709675 2.33950356 3.77082348
--------------------------------------------------------------------------------------------------------
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 411355. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3188. 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 2430
Maximum index for augmentation-charges 4339 (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) : 0.2849302E+03 (-0.1424430E+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 = -455.38455584
-Hartree energ DENC = -1269.36997218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.61076728
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.02836755
eigenvalues EBANDS = -228.61982190
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 284.93016646 eV
energy without entropy = 284.90179892 energy(sigma->0) = 284.92071061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2537594E+03 (-0.2455034E+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 = -455.38455584
-Hartree energ DENC = -1269.36997218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.61076728
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.01916994
eigenvalues EBANDS = -482.33170250
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 31.17074837 eV
energy without entropy = 31.18991831 energy(sigma->0) = 31.17713835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 508
total energy-change (2. order) :-0.7388033E+02 (-0.6336189E+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 = -455.38455584
-Hartree energ DENC = -1269.36997218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.61076728
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.06280877
eigenvalues EBANDS = -556.29401167
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.70958209 eV
energy without entropy = -42.77239086 energy(sigma->0) = -42.73051834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1446769E+02 (-0.1093723E+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 = -455.38455584
-Hartree energ DENC = -1269.36997218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.61076728
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.18347006
eigenvalues EBANDS = -570.51542112
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.17727037 eV
energy without entropy = -56.99380031 energy(sigma->0) = -57.11611369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.1700593E+01 (-0.1599132E+01)
number of electron 63.9999930 magnetization
augmentation part 0.7892907 magnetization
Broyden mixing:
rms(total) = 0.26072E+01 rms(broyden)= 0.26059E+01
rms(prec ) = 0.37061E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.38455584
-Hartree energ DENC = -1269.36997218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.61076728
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.17533509
eigenvalues EBANDS = -572.22414958
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.87786386 eV
energy without entropy = -58.70252877 energy(sigma->0) = -58.81941883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.5637851E+02 (-0.6619832E+02)
number of electron 63.9999998 magnetization
augmentation part -2.1262780 magnetization
Broyden mixing:
rms(total) = 0.47554E+01 rms(broyden)= 0.47527E+01
rms(prec ) = 0.64546E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3402
0.3402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.38455584
-Hartree energ DENC = -1414.85491087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 59.73150330
PAW double counting = 1869.92972036 -1770.68244929
entropy T*S EENTRO = -0.01148839
eigenvalues EBANDS = -490.63018764
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.25637693 eV
energy without entropy = -115.24488854 energy(sigma->0) = -115.25254747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 553
total energy-change (2. order) : 0.6236139E+02 (-0.6263151E+01)
number of electron 63.9999979 magnetization
augmentation part -1.0966965 magnetization
Broyden mixing:
rms(total) = 0.27394E+01 rms(broyden)= 0.27384E+01
rms(prec ) = 0.37327E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2526
0.2526 0.2526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.38455584
-Hartree energ DENC = -1315.00605134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.10881572
PAW double counting = 1733.67145188 -1633.71643057
entropy T*S EENTRO = 0.04829714
eigenvalues EBANDS = -524.26250714
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52.89498872 eV
energy without entropy = -52.94328586 energy(sigma->0) = -52.91108776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) : 0.6767734E+01 (-0.3429209E+01)
number of electron 63.9999962 magnetization
augmentation part -0.8705694 magnetization
Broyden mixing:
rms(total) = 0.24021E+01 rms(broyden)= 0.24017E+01
rms(prec ) = 0.33045E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2965
0.3598 0.2648 0.2648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.38455584
-Hartree energ DENC = -1309.81769093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.80643276
PAW double counting = 1730.67472039 -1630.67653778
entropy T*S EENTRO = 0.05423557
eigenvalues EBANDS = -522.42985000
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.12725440 eV
energy without entropy = -46.18148997 energy(sigma->0) = -46.14533292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) : 0.2447983E+01 (-0.5924695E+00)
number of electron 63.9999961 magnetization
augmentation part -1.0822698 magnetization
Broyden mixing:
rms(total) = 0.23216E+01 rms(broyden)= 0.23211E+01
rms(prec ) = 0.31854E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3006
0.3332 0.3332 0.2680 0.2680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.38455584
-Hartree energ DENC = -1312.23871581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.89961766
PAW double counting = 1715.41742844 -1615.44925208
entropy T*S EENTRO = 0.06609466
eigenvalues EBANDS = -517.63587937
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.67927090 eV
energy without entropy = -43.74536556 energy(sigma->0) = -43.70130245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 673
total energy-change (2. order) : 0.2542193E+01 (-0.3117095E+00)
number of electron 63.9999999 magnetization
augmentation part -1.5852610 magnetization
Broyden mixing:
rms(total) = 0.27782E+01 rms(broyden)= 0.27764E+01
rms(prec ) = 0.37165E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3181
0.3912 0.3912 0.3319 0.3319 0.1444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.38455584
-Hartree energ DENC = -1308.48630226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.71753766
PAW double counting = 1685.84782750 -1585.85052556
entropy T*S EENTRO = -0.09822682
eigenvalues EBANDS = -518.52882431
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41.13707819 eV
energy without entropy = -41.03885137 energy(sigma->0) = -41.10433592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.1560400E+01 (-0.4787480E+01)
number of electron 63.9999939 magnetization
augmentation part -0.1439995 magnetization
Broyden mixing:
rms(total) = 0.19010E+01 rms(broyden)= 0.18980E+01
rms(prec ) = 0.26578E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3224
0.4749 0.4749 0.2967 0.2967 0.3021 0.0892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.38455584
-Hartree energ DENC = -1294.87477075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.00465937
PAW double counting = 1653.22681882 -1553.06496622
entropy T*S EENTRO = -0.08355708
eigenvalues EBANDS = -533.16709792
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.69747818 eV
energy without entropy = -42.61392110 energy(sigma->0) = -42.66962582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.1118402E+01 (-0.1529603E+01)
number of electron 63.9999933 magnetization
augmentation part 0.2786983 magnetization
Broyden mixing:
rms(total) = 0.22359E+01 rms(broyden)= 0.22348E+01
rms(prec ) = 0.31364E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3674
0.9669 0.3214 0.3214 0.3215 0.3215 0.2160 0.1033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.38455584
-Hartree energ DENC = -1288.93256437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.42103929
PAW double counting = 1640.63363069 -1540.42322012
entropy T*S EENTRO = -0.01735266
eigenvalues EBANDS = -539.75884865
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.81588021 eV
energy without entropy = -43.79852755 energy(sigma->0) = -43.81009599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.4079781E+01 (-0.5334560E+00)
number of electron 63.9999967 magnetization
augmentation part -0.9233997 magnetization
Broyden mixing:
rms(total) = 0.19607E+01 rms(broyden)= 0.19586E+01
rms(prec ) = 0.26169E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3597
1.0889 0.3266 0.3266 0.3033 0.3033 0.2696 0.1440 0.1152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.38455584
-Hartree energ DENC = -1301.21028697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.91051696
PAW double counting = 1700.41829175 -1600.30365298
entropy T*S EENTRO = -0.20855593
eigenvalues EBANDS = -523.60384738
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.73609895 eV
energy without entropy = -39.52754301 energy(sigma->0) = -39.66658030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) : 0.3643079E+00 (-0.2861483E+00)
number of electron 63.9999973 magnetization
augmentation part -0.7840401 magnetization
Broyden mixing:
rms(total) = 0.10969E+01 rms(broyden)= 0.10952E+01
rms(prec ) = 0.14984E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3480
1.1586 0.3316 0.3316 0.3280 0.2969 0.2969 0.1090 0.1397 0.1397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.38455584
-Hartree energ DENC = -1300.87373498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.80203430
PAW double counting = 1708.04366330 -1607.91018431
entropy T*S EENTRO = -0.24401292
eigenvalues EBANDS = -523.45099203
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.37179106 eV
energy without entropy = -39.12777814 energy(sigma->0) = -39.29045342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.4497480E+00 (-0.3173039E+00)
number of electron 63.9999932 magnetization
augmentation part -0.6769785 magnetization
Broyden mixing:
rms(total) = 0.16299E+01 rms(broyden)= 0.16277E+01
rms(prec ) = 0.23090E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3398
1.0847 0.3318 0.3318 0.3920 0.3920 0.2800 0.2800 0.1396 0.1182 0.0483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.38455584
-Hartree energ DENC = -1301.13468020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.76500025
PAW double counting = 1715.48377275 -1615.34424596
entropy T*S EENTRO = -0.09857401
eigenvalues EBANDS = -523.75424746
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.82153903 eV
energy without entropy = -39.72296502 energy(sigma->0) = -39.78868103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1369264E-01 (-0.2689482E+00)
number of electron 63.9999947 magnetization
augmentation part -0.6671085 magnetization
Broyden mixing:
rms(total) = 0.17054E+01 rms(broyden)= 0.17039E+01
rms(prec ) = 0.23839E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3709
1.0605 1.0605 0.3238 0.3238 0.2975 0.2975 0.3072 0.1309 0.1309 0.0933
0.0539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.38455584
-Hartree energ DENC = -1300.72349004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.69832602
PAW double counting = 1721.68617091 -1621.54758512
entropy T*S EENTRO = 0.01512762
eigenvalues EBANDS = -524.19783137
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.80784639 eV
energy without entropy = -39.82297401 energy(sigma->0) = -39.81288893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) : 0.1614014E+00 (-0.4401722E+00)
number of electron 63.9999941 magnetization
augmentation part -0.1684804 magnetization
Broyden mixing:
rms(total) = 0.10286E+01 rms(broyden)= 0.10263E+01
rms(prec ) = 0.14535E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3991
1.6346 0.9586 0.3241 0.3241 0.2848 0.2848 0.2895 0.2895 0.1234 0.1234
0.0991 0.0528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.38455584
-Hartree energ DENC = -1297.15640035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.33800955
PAW double counting = 1713.41511275 -1613.25184323
entropy T*S EENTRO = -0.13876314
eigenvalues EBANDS = -527.11399615
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.64644497 eV
energy without entropy = -39.50768183 energy(sigma->0) = -39.60019059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) : 0.3920469E+00 (-0.9454094E-01)
number of electron 63.9999950 magnetization
augmentation part -0.3729363 magnetization
Broyden mixing:
rms(total) = 0.92695E+00 rms(broyden)= 0.92649E+00
rms(prec ) = 0.12964E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4177
1.8634 0.9487 0.3250 0.3250 0.3761 0.3761 0.2679 0.2679 0.2863 0.1218
0.1218 0.0980 0.0525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.38455584
-Hartree energ DENC = -1297.80065404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.23790225
PAW double counting = 1720.70680979 -1620.52899204
entropy T*S EENTRO = -0.14057431
eigenvalues EBANDS = -525.99032537
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.25439812 eV
energy without entropy = -39.11382381 energy(sigma->0) = -39.20754002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8686534E-01 (-0.5210603E-01)
number of electron 63.9999957 magnetization
augmentation part -0.4880030 magnetization
Broyden mixing:
rms(total) = 0.73557E+00 rms(broyden)= 0.73541E+00
rms(prec ) = 0.10167E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4340
1.9399 1.1616 0.3257 0.3257 0.4689 0.4689 0.2760 0.2760 0.2918 0.1495
0.1204 0.1204 0.0988 0.0525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.38455584
-Hartree energ DENC = -1297.98449395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.18878114
PAW double counting = 1721.07011640 -1620.89393089
entropy T*S EENTRO = -0.21153265
eigenvalues EBANDS = -525.59790843
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.16753277 eV
energy without entropy = -38.95600013 energy(sigma->0) = -39.09702189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3978057E-01 (-0.3524876E-01)
number of electron 63.9999951 magnetization
augmentation part -0.4184757 magnetization
Broyden mixing:
rms(total) = 0.45569E+00 rms(broyden)= 0.45474E+00
rms(prec ) = 0.64903E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4274
1.9037 1.2950 0.4943 0.4943 0.3256 0.3256 0.2833 0.2833 0.2883 0.1813
0.1355 0.1251 0.1251 0.0979 0.0525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.38455584
-Hartree energ DENC = -1297.09508664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.08016394
PAW double counting = 1716.52018709 -1616.34844924
entropy T*S EENTRO = -0.24473650
eigenvalues EBANDS = -526.30126646
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.12775221 eV
energy without entropy = -38.88301570 energy(sigma->0) = -39.04617337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 515
total energy-change (2. order) : 0.6675467E-02 (-0.9822238E-02)
number of electron 63.9999950 magnetization
augmentation part -0.4307374 magnetization
Broyden mixing:
rms(total) = 0.32783E+00 rms(broyden)= 0.32746E+00
rms(prec ) = 0.46298E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4477
1.9800 1.4676 0.3255 0.3255 0.5076 0.5076 0.4541 0.2802 0.2802 0.3071
0.1987 0.1236 0.1236 0.1318 0.0981 0.0525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.38455584
-Hartree energ DENC = -1296.98432697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.03392436
PAW double counting = 1715.71523521 -1615.54578506
entropy T*S EENTRO = -0.25491250
eigenvalues EBANDS = -526.34664738
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.12107674 eV
energy without entropy = -38.86616424 energy(sigma->0) = -39.03610591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2594254E-01 (-0.3066466E-01)
number of electron 63.9999964 magnetization
augmentation part -0.6052400 magnetization
Broyden mixing:
rms(total) = 0.57000E+00 rms(broyden)= 0.56939E+00
rms(prec ) = 0.77586E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4437
1.9349 1.5742 0.5891 0.5891 0.3255 0.3255 0.3899 0.3487 0.2805 0.2805
0.2281 0.1592 0.1229 0.1229 0.1214 0.0982 0.0525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.38455584
-Hartree energ DENC = -1297.24402201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.99771897
PAW double counting = 1712.72568641 -1612.56163421
entropy T*S EENTRO = -0.32525239
eigenvalues EBANDS = -526.00095165
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.14701928 eV
energy without entropy = -38.82176689 energy(sigma->0) = -39.03860182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.9289199E-01 (-0.1121036E-01)
number of electron 63.9999965 magnetization
augmentation part -0.5841815 magnetization
Broyden mixing:
rms(total) = 0.11102E+01 rms(broyden)= 0.11100E+01
rms(prec ) = 0.15177E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4241
1.9353 1.5888 0.5605 0.5605 0.3255 0.3255 0.4395 0.3315 0.2807 0.2807
0.2224 0.1671 0.1237 0.1237 0.1252 0.0981 0.0525 0.0921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.38455584
-Hartree energ DENC = -1296.80099654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.98057679
PAW double counting = 1709.23049303 -1609.06206520
entropy T*S EENTRO = -0.27733833
eigenvalues EBANDS = -526.57201663
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.23991128 eV
energy without entropy = -38.96257295 energy(sigma->0) = -39.14746517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) : 0.2755406E-01 (-0.3336299E-03)
number of electron 63.9999966 magnetization
augmentation part -0.5863106 magnetization
Broyden mixing:
rms(total) = 0.11257E+01 rms(broyden)= 0.11257E+01
rms(prec ) = 0.15381E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4125
1.9471 1.5941 0.5689 0.5689 0.3254 0.3254 0.4092 0.3558 0.2802 0.2802
0.2130 0.1413 0.1413 0.1634 0.1236 0.1236 0.1255 0.0981 0.0525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.38455584
-Hartree energ DENC = -1296.80547314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.00026607
PAW double counting = 1709.22223238 -1609.05397068
entropy T*S EENTRO = -0.27614556
eigenvalues EBANDS = -526.56070187
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.21235721 eV
energy without entropy = -38.93621165 energy(sigma->0) = -39.12030869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) : 0.4465013E-01 (-0.8423127E-03)
number of electron 63.9999965 magnetization
augmentation part -0.5820089 magnetization
Broyden mixing:
rms(total) = 0.97092E+00 rms(broyden)= 0.97091E+00
rms(prec ) = 0.13253E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4384
1.8628 1.8628 0.5103 0.5103 0.3258 0.3258 0.4661 0.4661 0.4042 0.4042
0.2812 0.2812 0.2329 0.1898 0.0525 0.1253 0.1253 0.0981 0.1243 0.1180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.38455584
-Hartree energ DENC = -1296.79681570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.99902175
PAW double counting = 1709.30784206 -1609.13766793
entropy T*S EENTRO = -0.29456182
eigenvalues EBANDS = -526.50696105
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.16770708 eV
energy without entropy = -38.87314526 energy(sigma->0) = -39.06951981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) : 0.5589248E-01 (-0.9067736E-02)
number of electron 63.9999959 magnetization
augmentation part -0.5500461 magnetization
Broyden mixing:
rms(total) = 0.48171E+00 rms(broyden)= 0.48125E+00
rms(prec ) = 0.65687E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4519
2.0081 1.7601 0.8276 0.8276 0.3257 0.3257 0.4525 0.4525 0.3337 0.2891
0.2891 0.2852 0.2852 0.1900 0.1900 0.0525 0.1249 0.1249 0.0981 0.1276
0.1186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.38455584
-Hartree energ DENC = -1296.72848927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.96511409
PAW double counting = 1709.29577410 -1609.12190844
entropy T*S EENTRO = -0.30615639
eigenvalues EBANDS = -526.47758429
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.11181460 eV
energy without entropy = -38.80565821 energy(sigma->0) = -39.00976247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 582
total energy-change (2. order) :-0.5708148E-01 (-0.3130078E-01)
number of electron 63.9999955 magnetization
augmentation part -0.6360033 magnetization
Broyden mixing:
rms(total) = 0.56723E+00 rms(broyden)= 0.56581E+00
rms(prec ) = 0.78922E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4578
1.9865 1.7442 0.9533 0.9533 0.5293 0.5293 0.3257 0.3257 0.3085 0.3085
0.2819 0.2819 0.2911 0.2911 0.0525 0.1654 0.0981 0.1363 0.1363 0.1249
0.1249 0.1233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.38455584
-Hartree energ DENC = -1297.27372613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.95473164
PAW double counting = 1712.58402122 -1612.40868375
entropy T*S EENTRO = -0.29070346
eigenvalues EBANDS = -525.99597119
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.16889608 eV
energy without entropy = -38.87819262 energy(sigma->0) = -39.07199493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.6943528E-01 (-0.8963380E-02)
number of electron 63.9999950 magnetization
augmentation part -0.5802624 magnetization
Broyden mixing:
rms(total) = 0.90768E+00 rms(broyden)= 0.90744E+00
rms(prec ) = 0.12527E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4521
2.1042 1.3378 1.3378 0.6960 0.6960 0.3257 0.3257 0.3666 0.3666 0.3910
0.2804 0.2804 0.3097 0.3097 0.2861 0.0525 0.1733 0.1601 0.0981 0.1251
0.1251 0.1302 0.1204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.38455584
-Hartree energ DENC = -1297.17193376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.94773887
PAW double counting = 1713.98272967 -1613.80407202
entropy T*S EENTRO = -0.21919185
eigenvalues EBANDS = -526.23503786
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.23833136 eV
energy without entropy = -39.01913950 energy(sigma->0) = -39.16526741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) : 0.7310524E-01 (-0.3832083E-02)
number of electron 63.9999954 magnetization
augmentation part -0.6247007 magnetization
Broyden mixing:
rms(total) = 0.68006E+00 rms(broyden)= 0.68003E+00
rms(prec ) = 0.94047E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4700
1.9017 1.7633 1.1315 0.8369 0.7094 0.7094 0.3257 0.3257 0.4215 0.4215
0.3447 0.3447 0.2817 0.2817 0.2951 0.2172 0.0525 0.1666 0.0981 0.1254
0.1254 0.1408 0.1378 0.1219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.38455584
-Hartree energ DENC = -1297.38978067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.97479505
PAW double counting = 1713.71018762 -1613.53612655
entropy T*S EENTRO = -0.26065865
eigenvalues EBANDS = -525.92507852
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.16522612 eV
energy without entropy = -38.90456747 energy(sigma->0) = -39.07833990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3746489E-01 (-0.1512626E-01)
number of electron 63.9999951 magnetization
augmentation part -0.4771144 magnetization
Broyden mixing:
rms(total) = 0.39741E+00 rms(broyden)= 0.39690E+00
rms(prec ) = 0.54057E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4828
2.0651 2.0651 1.0448 0.8110 0.8110 0.8661 0.3257 0.3257 0.3958 0.3958
0.3584 0.3584 0.2801 0.2801 0.2822 0.2822 0.0525 0.1746 0.0981 0.1472
0.1472 0.1253 0.1253 0.1317 0.1219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.38455584
-Hartree energ DENC = -1296.68621111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.93718970
PAW double counting = 1711.45379244 -1611.28083729
entropy T*S EENTRO = -0.26207706
eigenvalues EBANDS = -526.55105351
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.12776123 eV
energy without entropy = -38.86568416 energy(sigma->0) = -39.04040220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) :-0.4294803E-01 (-0.1658144E-02)
number of electron 63.9999950 magnetization
augmentation part -0.5140788 magnetization
Broyden mixing:
rms(total) = 0.57451E+00 rms(broyden)= 0.57448E+00
rms(prec ) = 0.78803E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5001
2.2327 2.2327 0.9311 0.9311 0.9060 0.9060 0.3257 0.3257 0.4570 0.4570
0.3562 0.3562 0.2814 0.2814 0.2895 0.2895 0.2949 0.0525 0.1896 0.0981
0.1253 0.1253 0.1502 0.1502 0.1348 0.1219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.38455584
-Hartree energ DENC = -1296.83389450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.92116075
PAW double counting = 1712.77694181 -1612.60766623
entropy T*S EENTRO = -0.24795791
eigenvalues EBANDS = -526.44072877
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.17070925 eV
energy without entropy = -38.92275135 energy(sigma->0) = -39.08805662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.2255178E-01 (-0.4391467E-02)
number of electron 63.9999951 magnetization
augmentation part -0.4471065 magnetization
Broyden mixing:
rms(total) = 0.38230E+00 rms(broyden)= 0.38206E+00
rms(prec ) = 0.51755E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5037
2.3931 2.1886 1.0368 1.0368 0.8029 0.8029 0.5131 0.5131 0.3257 0.3257
0.3920 0.3920 0.3273 0.3273 0.2817 0.2817 0.3071 0.2189 0.0525 0.1824
0.0981 0.1462 0.1462 0.1253 0.1253 0.1340 0.1219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.38455584
-Hartree energ DENC = -1296.40733938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.89296735
PAW double counting = 1711.28281050 -1611.11315364
entropy T*S EENTRO = -0.25975388
eigenvalues EBANDS = -526.80512402
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.14815748 eV
energy without entropy = -38.88840360 energy(sigma->0) = -39.06157285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) : 0.3574950E-02 (-0.1732092E-02)
number of electron 63.9999954 magnetization
augmentation part -0.4883069 magnetization
Broyden mixing:
rms(total) = 0.23709E+00 rms(broyden)= 0.23697E+00
rms(prec ) = 0.32213E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5445
2.7953 2.0733 1.2863 1.2863 1.0177 0.6738 0.6738 0.6249 0.3257 0.3257
0.3834 0.3834 0.4315 0.3551 0.3551 0.2811 0.2811 0.2995 0.2563 0.0525
0.1850 0.0981 0.1477 0.1477 0.1253 0.1253 0.1344 0.1219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.38455584
-Hartree energ DENC = -1296.50977851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.88399149
PAW double counting = 1711.48093163 -1611.31414755
entropy T*S EENTRO = -0.27995156
eigenvalues EBANDS = -526.66706363
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.14458253 eV
energy without entropy = -38.86463097 energy(sigma->0) = -39.05126534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.1955971E-02 (-0.3774015E-02)
number of electron 63.9999956 magnetization
augmentation part -0.5678631 magnetization
Broyden mixing:
rms(total) = 0.37288E-01 rms(broyden)= 0.35889E-01
rms(prec ) = 0.50766E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5531
2.9661 2.1230 1.3398 1.3398 0.7871 0.7871 0.7552 0.7552 0.3257 0.3257
0.4804 0.3869 0.3869 0.3669 0.3669 0.2811 0.2811 0.2971 0.2971 0.2509
0.0525 0.1862 0.0981 0.1478 0.1478 0.1253 0.1253 0.1343 0.1219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.38455584
-Hartree energ DENC = -1296.70434596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.88519220
PAW double counting = 1712.05933030 -1611.89550545
entropy T*S EENTRO = -0.31254021
eigenvalues EBANDS = -526.43619304
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.14262656 eV
energy without entropy = -38.83008635 energy(sigma->0) = -39.03844649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 397
total energy-change (2. order) :-0.5999417E-02 (-0.2204197E-03)
number of electron 63.9999956 magnetization
augmentation part -0.5510838 magnetization
Broyden mixing:
rms(total) = 0.23202E-01 rms(broyden)= 0.23087E-01
rms(prec ) = 0.32683E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5740
3.2898 1.9602 1.4235 1.3069 1.3069 0.7890 0.7890 0.6108 0.6108 0.3257
0.3257 0.3861 0.3861 0.3647 0.3647 0.3639 0.3639 0.2810 0.2810 0.2948
0.2559 0.0525 0.1857 0.0981 0.1478 0.1478 0.1253 0.1253 0.1343 0.1219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.38455584
-Hartree energ DENC = -1296.56871181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.86843997
PAW double counting = 1712.40350322 -1612.23902358
entropy T*S EENTRO = -0.30691033
eigenvalues EBANDS = -526.56735904
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.14862597 eV
energy without entropy = -38.84171565 energy(sigma->0) = -39.04632253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2000903E-02 (-0.3070467E-03)
number of electron 63.9999956 magnetization
augmentation part -0.5573651 magnetization
Broyden mixing:
rms(total) = 0.99313E-01 rms(broyden)= 0.99254E-01
rms(prec ) = 0.13775E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5976
3.6200 2.1408 1.2507 1.2507 1.3094 1.3094 0.6705 0.6705 0.6192 0.6192
0.3257 0.3257 0.3849 0.3849 0.4133 0.3552 0.3552 0.2811 0.2811 0.2987
0.2667 0.2538 0.0525 0.1858 0.0981 0.1253 0.1253 0.1478 0.1478 0.1343
0.1219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.38455584
-Hartree energ DENC = -1296.50807470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.86203350
PAW double counting = 1712.62398423 -1612.45694436
entropy T*S EENTRO = -0.31229178
eigenvalues EBANDS = -526.62076936
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.15062688 eV
energy without entropy = -38.83833510 energy(sigma->0) = -39.04652962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 468
total energy-change (2. order) : 0.1099801E-02 (-0.1880866E-03)
number of electron 63.9999956 magnetization
augmentation part -0.5505311 magnetization
Broyden mixing:
rms(total) = 0.38016E-01 rms(broyden)= 0.37970E-01
rms(prec ) = 0.54430E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6120
3.7599 2.2689 1.3855 1.3855 1.2683 1.2683 0.6676 0.6676 0.7038 0.5933
0.5933 0.3257 0.3257 0.3851 0.3851 0.3558 0.3558 0.3661 0.2811 0.2811
0.2847 0.2847 0.2506 0.0525 0.1858 0.0981 0.1253 0.1253 0.1478 0.1478
0.1343 0.1219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.38455584
-Hartree energ DENC = -1296.47633981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.85695426
PAW double counting = 1713.12135523 -1612.95341679
entropy T*S EENTRO = -0.30802609
eigenvalues EBANDS = -526.65148947
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.14952708 eV
energy without entropy = -38.84150098 energy(sigma->0) = -39.04685171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.6381660E-03 (-0.1023950E-03)
number of electron 63.9999956 magnetization
augmentation part -0.5457918 magnetization
Broyden mixing:
rms(total) = 0.30568E-01 rms(broyden)= 0.30490E-01
rms(prec ) = 0.41217E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6510
4.1651 2.5884 1.5864 1.2798 1.2798 1.2390 1.2390 0.6810 0.6810 0.6171
0.6171 0.3257 0.3257 0.3854 0.3854 0.4725 0.3593 0.3593 0.3722 0.2811
0.2811 0.2980 0.2727 0.2510 0.0525 0.1858 0.0981 0.1253 0.1253 0.1478
0.1478 0.1343 0.1219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.38455584
-Hartree energ DENC = -1296.45771988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.85452404
PAW double counting = 1713.31196357 -1613.14268055
entropy T*S EENTRO = -0.30488770
eigenvalues EBANDS = -526.67280032
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.15016524 eV
energy without entropy = -38.84527754 energy(sigma->0) = -39.04853601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 500
total energy-change (2. order) :-0.7716904E-03 (-0.2199019E-03)
number of electron 63.9999957 magnetization
augmentation part -0.5557853 magnetization
Broyden mixing:
rms(total) = 0.56063E-01 rms(broyden)= 0.56019E-01
rms(prec ) = 0.77903E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6596
4.3373 2.6567 1.5370 1.5370 1.2791 1.2791 0.8764 0.8764 0.6899 0.6899
0.5989 0.5989 0.3257 0.3257 0.3854 0.3854 0.4454 0.3577 0.3577 0.3624
0.2811 0.2811 0.2958 0.2757 0.2505 0.0525 0.1858 0.0981 0.1253 0.1253
0.1478 0.1478 0.1343 0.1219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.38455584
-Hartree energ DENC = -1296.47787435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.85507555
PAW double counting = 1713.27882723 -1613.10913744
entropy T*S EENTRO = -0.30896517
eigenvalues EBANDS = -526.65029835
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.15093693 eV
energy without entropy = -38.84197176 energy(sigma->0) = -39.04794854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) : 0.5784380E-03 (-0.9789861E-04)
number of electron 63.9999956 magnetization
augmentation part -0.5550854 magnetization
Broyden mixing:
rms(total) = 0.78805E-02 rms(broyden)= 0.77241E-02
rms(prec ) = 0.11298E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6903
4.6006 2.6414 1.8192 1.4453 1.4453 1.2684 1.2684 0.8682 0.8682 0.6711
0.6711 0.3257 0.3257 0.5527 0.5527 0.3853 0.3853 0.4621 0.3584 0.3584
0.3641 0.2811 0.2811 0.2967 0.2753 0.2507 0.0525 0.1858 0.0981 0.1253
0.1253 0.1478 0.1478 0.1343 0.1219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.38455584
-Hartree energ DENC = -1296.49321160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.85632134
PAW double counting = 1713.28006163 -1613.10962055
entropy T*S EENTRO = -0.30745190
eigenvalues EBANDS = -526.63789301
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.15035849 eV
energy without entropy = -38.84290659 energy(sigma->0) = -39.04787453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 402
total energy-change (2. order) :-0.4292280E-03 (-0.7402603E-05)
number of electron 63.9999956 magnetization
augmentation part -0.5543213 magnetization
Broyden mixing:
rms(total) = 0.75937E-02 rms(broyden)= 0.75708E-02
rms(prec ) = 0.10725E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7170
4.7610 2.8521 2.1450 1.5463 1.5463 1.2694 1.2694 0.9405 0.9405 0.6710
0.6710 0.3257 0.3257 0.5923 0.5824 0.5824 0.3853 0.3853 0.4116 0.3582
0.3582 0.3697 0.2811 0.2811 0.2965 0.2753 0.2507 0.0525 0.1858 0.0981
0.1253 0.1253 0.1478 0.1478 0.1343 0.1219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.38455584
-Hartree energ DENC = -1296.49987734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.85692829
PAW double counting = 1713.24687006 -1613.07602104
entropy T*S EENTRO = -0.30740067
eigenvalues EBANDS = -526.63272263
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.15078772 eV
energy without entropy = -38.84338706 energy(sigma->0) = -39.04832083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.1061594E-03 (-0.1565106E-04)
number of electron 63.9999956 magnetization
augmentation part -0.5560605 magnetization
Broyden mixing:
rms(total) = 0.17904E-01 rms(broyden)= 0.17883E-01
rms(prec ) = 0.24452E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7466
4.9915 3.3811 2.0220 2.0220 1.2689 1.2689 1.3109 1.3109 0.8755 0.6705
0.6705 0.6734 0.6734 0.3257 0.3257 0.5148 0.5148 0.3853 0.3853 0.4257
0.3583 0.3583 0.2811 0.2811 0.3671 0.2967 0.2752 0.2507 0.0525 0.1858
0.0981 0.1253 0.1253 0.1478 0.1478 0.1343 0.1219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.38455584
-Hartree energ DENC = -1296.52358628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.85883883
PAW double counting = 1713.28694772 -1613.11629783
entropy T*S EENTRO = -0.30703739
eigenvalues EBANDS = -526.61119453
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.15089388 eV
energy without entropy = -38.84385649 energy(sigma->0) = -39.04854809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) : 0.2401713E-04 (-0.9014122E-05)
number of electron 63.9999956 magnetization
augmentation part -0.5563071 magnetization
Broyden mixing:
rms(total) = 0.24073E-02 rms(broyden)= 0.23618E-02
rms(prec ) = 0.31408E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7658
5.3663 3.5129 2.0868 1.8508 1.2681 1.2681 1.3608 1.3608 1.1577 0.7577
0.7577 0.6697 0.6697 0.3257 0.3257 0.5614 0.5614 0.3853 0.3853 0.4625
0.2811 0.2811 0.3583 0.3583 0.3973 0.3670 0.2966 0.2752 0.2507 0.0525
0.1858 0.0981 0.1253 0.1253 0.1478 0.1478 0.1343 0.1219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.38455584
-Hartree energ DENC = -1296.53012653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.85968010
PAW double counting = 1713.22536801 -1613.05502481
entropy T*S EENTRO = -0.30769834
eigenvalues EBANDS = -526.60450390
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.15086986 eV
energy without entropy = -38.84317152 energy(sigma->0) = -39.04830375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 230
total energy-change (2. order) :-0.4246408E-04 (-0.4583835E-05)
number of electron 63.9999956 magnetization
augmentation part -0.5567085 magnetization
Broyden mixing:
rms(total) = 0.10123E-01 rms(broyden)= 0.10110E-01
rms(prec ) = 0.13731E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7805
5.5085 3.6399 2.3905 1.7375 1.7375 1.2692 1.2692 1.1116 1.1116 0.8494
0.8494 0.6672 0.6672 0.3257 0.3257 0.5977 0.5746 0.5746 0.3853 0.3853
0.4551 0.2811 0.2811 0.3582 0.3582 0.3996 0.3676 0.2966 0.2752 0.2507
0.0525 0.1858 0.0981 0.1253 0.1253 0.1478 0.1478 0.1343 0.1219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.38455584
-Hartree energ DENC = -1296.53347907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.86007567
PAW double counting = 1713.17020148 -1612.99990312
entropy T*S EENTRO = -0.30835247
eigenvalues EBANDS = -526.60089041
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.15091233 eV
energy without entropy = -38.84255986 energy(sigma->0) = -39.04812817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 230
total energy-change (2. order) : 0.9566656E-05 (-0.2934457E-05)
number of electron 63.9999956 magnetization
augmentation part -0.5567085 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.38455584
-Hartree energ DENC = -1296.54065170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.86059050
PAW double counting = 1713.18810829 -1613.01775983
entropy T*S EENTRO = -0.30811575
eigenvalues EBANDS = -526.59450987
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.15090276 eV
energy without entropy = -38.84278701 energy(sigma->0) = -39.04819751
--------------------------------------------------------------------------------------------------------
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 -73.8339 2 -74.0413 3 -74.1407 4 -96.2528 5 -95.8710
6 -96.0768 7 -95.6018 8 -94.7796 9 -95.6446 10 -79.0472
11 -40.1110 12 -40.6813 13 -39.8710 14 -40.7657 15 -40.0422
16 -40.3156 17 -40.3537 18 -40.8809 19 -40.3843 20 -43.0120
21 -40.8534 22 -40.9095 23 -40.9005 24 -40.3120 25 -41.0039
26 -40.7901 27 -41.0467 28 -40.5586 29 -41.0191
E-fermi : -4.8724 XC(G=0): -3.1447 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.8025 2.00000
2 -16.5613 2.00000
3 -16.3724 2.00000
4 -16.3550 2.00000
5 -13.0235 2.00000
6 -11.7612 2.00000
7 -11.6677 2.00000
8 -11.6457 2.00000
9 -11.5829 2.00000
10 -11.0284 2.00000
11 -7.2537 2.00000
12 -7.1516 2.00000
13 -6.7842 2.00000
14 -6.5574 2.00000
15 -6.4428 2.00000
16 -6.3417 2.00000
17 -6.0006 2.00000
18 -5.6621 2.00000
19 -5.5411 2.00002
20 -5.3585 2.00314
21 -5.2867 2.01261
22 -5.2410 2.02568
23 -5.1848 2.04963
24 -5.0877 2.06270
25 -5.0555 2.02797
26 -5.0333 1.98242
27 -4.9960 1.85573
28 -4.9827 1.79435
29 -4.9388 1.52925
30 -4.9122 1.32948
31 -4.9022 1.24891
32 -4.8876 1.12797
33 -4.8596 0.89240
34 -4.8510 0.81975
35 -4.8229 0.59515
36 -4.8146 0.53268
37 -4.7736 0.26658
38 -4.7538 0.16648
39 -4.6543 -0.06427
40 -4.6184 -0.07033
41 -4.5184 -0.03122
42 -4.4199 -0.00626
43 -4.3400 -0.00109
44 -4.2633 -0.00014
45 -4.1802 -0.00001
46 -4.0163 -0.00000
47 -3.9714 -0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.8024 2.00000
2 -16.5613 2.00000
3 -16.3724 2.00000
4 -16.3550 2.00000
5 -13.0235 2.00000
6 -11.7612 2.00000
7 -11.6680 2.00000
8 -11.6455 2.00000
9 -11.5829 2.00000
10 -11.0284 2.00000
11 -7.2545 2.00000
12 -7.1518 2.00000
13 -6.7838 2.00000
14 -6.5565 2.00000
15 -6.4446 2.00000
16 -6.3395 2.00000
17 -6.0039 2.00000
18 -5.6570 2.00000
19 -5.5524 2.00002
20 -5.3426 2.00439
21 -5.3098 2.00834
22 -5.2184 2.03451
23 -5.1650 2.05850
24 -5.0893 2.06365
25 -5.0750 2.05285
26 -5.0227 1.95313
27 -5.0116 1.91684
28 -4.9484 1.59456
29 -4.9217 1.40376
30 -4.9124 1.33154
31 -4.9010 1.23925
32 -4.8756 1.02713
33 -4.8681 0.96345
34 -4.8551 0.85450
35 -4.8367 0.70295
36 -4.8137 0.52613
37 -4.7727 0.26151
38 -4.7588 0.18973
39 -4.6721 -0.05054
40 -4.6334 -0.07063
41 -4.5392 -0.04010
42 -4.4135 -0.00552
43 -4.3409 -0.00111
44 -4.2604 -0.00013
45 -4.1763 -0.00001
46 -4.0182 -0.00000
47 -3.9724 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.8024 2.00000
2 -16.5613 2.00000
3 -16.3724 2.00000
4 -16.3550 2.00000
5 -13.0235 2.00000
6 -11.7610 2.00000
7 -11.6679 2.00000
8 -11.6458 2.00000
9 -11.5829 2.00000
10 -11.0284 2.00000
11 -7.2535 2.00000
12 -7.1517 2.00000
13 -6.7839 2.00000
14 -6.5571 2.00000
15 -6.4427 2.00000
16 -6.3410 2.00000
17 -6.0003 2.00000
18 -5.6638 2.00000
19 -5.5415 2.00002
20 -5.3594 2.00308
21 -5.2873 2.01248
22 -5.2181 2.03465
23 -5.1595 2.06079
24 -5.1312 2.06956
25 -5.0847 2.06080
26 -5.0356 1.98810
27 -4.9866 1.81302
28 -4.9576 1.65350
29 -4.9421 1.55239
30 -4.9315 1.47677
31 -4.9078 1.29441
32 -4.8882 1.13369
33 -4.8570 0.86989
34 -4.8389 0.72090
35 -4.8237 0.60109
36 -4.7931 0.38394
37 -4.7718 0.25643
38 -4.7542 0.16829
39 -4.6522 -0.06534
40 -4.6192 -0.07043
41 -4.5230 -0.03311
42 -4.4211 -0.00641
43 -4.3428 -0.00117
44 -4.2639 -0.00015
45 -4.1813 -0.00001
46 -4.0185 -0.00000
47 -3.9821 -0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.8023 2.00000
2 -16.5613 2.00000
3 -16.3723 2.00000
4 -16.3550 2.00000
5 -13.0234 2.00000
6 -11.7610 2.00000
7 -11.6681 2.00000
8 -11.6455 2.00000
9 -11.5829 2.00000
10 -11.0284 2.00000
11 -7.2543 2.00000
12 -7.1519 2.00000
13 -6.7834 2.00000
14 -6.5561 2.00000
15 -6.4446 2.00000
16 -6.3391 2.00000
17 -6.0037 2.00000
18 -5.6584 2.00000
19 -5.5528 2.00002
20 -5.3386 2.00477
21 -5.3083 2.00858
22 -5.1894 2.04753
23 -5.1619 2.05984
24 -5.1354 2.06869
25 -5.0845 2.06064
26 -5.0433 2.00554
27 -4.9714 1.73487
28 -4.9524 1.62054
29 -4.9275 1.44729
30 -4.9189 1.38229
31 -4.9027 1.25292
32 -4.8802 1.06644
33 -4.8602 0.89674
34 -4.8494 0.80703
35 -4.8312 0.65948
36 -4.8084 0.48784
37 -4.7656 0.22347
38 -4.7592 0.19162
39 -4.6702 -0.05244
40 -4.6337 -0.07060
41 -4.5427 -0.04168
42 -4.4138 -0.00555
43 -4.3438 -0.00119
44 -4.2607 -0.00013
45 -4.1772 -0.00001
46 -4.0222 -0.00000
47 -3.9702 -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 16.715 -0.000 0.001 0.000 0.001 -0.002 0.000
16.715 20.074 -0.000 0.001 0.000 0.001 -0.002 0.001
-0.000 -0.000 -7.352 0.002 0.000 -10.198 0.002 0.000
0.001 0.001 0.002 -7.355 0.002 0.002 -10.202 0.003
0.000 0.000 0.000 0.002 -7.338 0.000 0.003 -10.176
0.001 0.001 -10.198 0.002 0.000 -13.497 0.003 0.000
-0.002 -0.002 0.002 -10.202 0.003 0.003 -13.503 0.004
0.000 0.001 0.000 0.003 -10.176 0.000 0.004 -13.463
total augmentation occupancy for first ion, spin component: 1
2.799 -0.456 -0.081 0.236 -0.002 0.014 -0.031 -0.000
-0.456 0.182 0.105 -0.313 0.005 -0.013 0.031 -0.001
-0.081 0.105 1.112 -0.053 0.050 -0.049 0.031 -0.022
0.236 -0.313 -0.053 1.170 -0.007 0.031 -0.089 0.010
-0.002 0.005 0.050 -0.007 1.263 -0.022 0.010 -0.056
0.014 -0.013 -0.049 0.031 -0.022 0.003 -0.004 0.002
-0.031 0.031 0.031 -0.089 0.010 -0.004 0.009 -0.001
-0.000 -0.001 -0.022 0.010 -0.056 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 -243.07721 106.26731 -318.57679 2.97676 -57.99378 12.30744
Hartree 349.93360 663.38142 282.77375 -4.13330 -54.68963 0.06568
E(xc) -195.23922 -195.45517 -195.27986 -0.10736 -0.41035 -0.04132
Local -742.18986 -1397.04440 -594.71586 -5.61784 110.26939 -16.02162
n-local 165.77823 172.25876 164.22631 3.23615 4.72522 1.75322
augment -33.36209 -34.21554 -32.82214 -0.62833 -0.42435 -0.21329
Kinetic 665.87521 654.85379 662.59624 8.50486 6.39709 3.01073
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.8120416 -24.4845279 -26.3290495 4.2309449 7.8735963 0.8608484
in kB -19.8877987 -18.1613683 -19.5295399 3.1382982 5.8402303 0.6385332
external PRESSURE = -19.1929023 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
-----------------------------------------------------------------------------------------------
0.142E+02 -.525E-01 0.177E+02 -.136E+02 0.288E+01 -.264E+02 -.577E-03 -.426E+01 0.133E+02 0.774E-03 0.256E-02 -.614E-02
0.174E+02 0.194E+02 -.239E+02 -.154E+02 -.220E+02 0.264E+02 -.305E+01 0.410E+01 -.361E+01 0.427E-02 -.246E-02 -.467E-02
-.125E+02 -.136E+02 0.870E+01 0.118E+02 0.146E+02 -.837E+01 0.135E+01 -.176E+01 -.668E+00 -.827E-02 0.239E-02 -.114E-02
-.583E+00 -.114E+02 -.240E+02 0.149E+01 0.117E+02 0.258E+02 -.160E+01 -.549E+00 -.289E+01 0.277E-02 0.823E-03 -.569E-02
-.263E+02 0.184E+01 0.225E+02 0.224E+02 -.392E+01 -.208E+02 0.531E+01 0.297E+01 -.264E+01 -.153E-02 0.774E-02 -.656E-02
-.234E+02 -.492E+01 -.165E+02 0.250E+02 0.567E+01 0.173E+02 -.250E+01 -.117E+01 -.114E+01 0.182E-03 0.328E-02 -.132E-02
-.300E+02 0.178E+01 -.412E+02 0.302E+02 -.254E+01 0.444E+02 -.129E+01 0.933E+00 -.510E+01 -.480E-02 -.453E-03 -.882E-03
0.383E+02 0.265E+02 0.172E+02 -.403E+02 -.296E+02 -.141E+02 -.194E+01 -.342E+01 -.819E+01 0.114E-02 0.182E-02 -.457E-02
0.216E+02 -.167E+02 0.203E+02 -.239E+02 0.190E+02 -.192E+02 0.396E+01 -.398E+01 -.177E+01 0.515E-02 -.122E-01 0.179E-02
-.111E+02 0.192E+02 0.205E+02 0.120E+02 -.203E+02 -.202E+02 -.121E+01 0.154E+01 -.395E+00 0.634E-02 -.369E-02 -.233E-02
-.175E+01 0.214E+01 0.125E+02 0.184E+01 -.250E+01 -.123E+02 -.873E+00 0.159E+01 0.221E+00 0.311E-02 -.998E-02 0.468E-02
-.296E+01 -.138E+01 0.236E+01 0.291E+01 0.134E+01 -.229E+01 0.105E-02 0.146E-01 -.850E-02 -.701E-03 -.158E-02 0.199E-02
-.131E+02 -.372E+01 0.128E+02 0.124E+02 0.325E+01 -.121E+02 -.942E+00 -.649E+00 0.794E+00 -.200E-03 0.363E-02 -.416E-03
0.962E+01 -.312E+01 -.895E+01 -.976E+01 0.238E+01 0.846E+01 0.103E-02 -.584E-01 -.135E+00 -.298E-03 0.146E-02 0.373E-03
-.195E+01 0.106E+00 -.544E+00 0.184E+01 -.111E+00 0.859E+00 -.315E-01 0.374E-01 0.832E-01 0.220E-03 -.425E-03 0.182E-02
-.955E+01 -.111E+01 0.402E+01 0.920E+01 0.120E+01 -.402E+01 -.984E-01 0.107E+00 0.217E-01 -.131E-02 -.351E-02 0.734E-03
-.450E+01 -.242E+00 -.401E+01 0.477E+01 0.342E+00 0.400E+01 0.285E-01 -.226E-01 0.294E-01 -.147E-03 -.816E-03 -.279E-02
0.353E+01 0.194E+01 -.392E+01 -.333E+01 -.162E+01 0.380E+01 0.102E-01 0.669E-01 -.753E-02 -.268E-03 -.221E-03 0.842E-05
0.634E+01 -.907E+00 0.436E+01 -.583E+01 0.996E+00 -.368E+01 0.678E-01 -.692E-01 0.210E+00 0.365E-02 0.254E-02 -.436E-02
-.210E+01 -.174E+02 -.125E+02 0.779E+01 0.280E+02 0.188E+02 -.194E+01 -.378E+01 -.246E+01 0.362E-03 -.231E-04 -.155E-02
-.500E+00 -.430E+01 0.177E+01 0.546E+00 0.379E+01 -.202E+01 0.806E-01 -.149E+00 0.301E-01 -.362E-02 0.216E-02 -.846E-03
0.325E+01 -.255E+01 0.123E+02 -.318E+01 0.211E+01 -.115E+02 0.501E-01 -.107E+00 0.314E+00 0.621E-03 0.803E-03 -.403E-03
0.115E+02 0.121E+02 -.215E+02 -.107E+02 -.108E+02 0.194E+02 0.438E+00 0.592E+00 -.711E+00 0.389E-03 0.117E-02 -.366E-03
0.779E+01 -.297E+01 -.699E+01 -.741E+01 0.297E+01 0.697E+01 0.650E-01 -.792E-01 -.653E-02 -.261E-03 -.519E-03 -.533E-03
0.153E+02 -.359E+01 0.790E+01 -.145E+02 0.273E+01 -.643E+01 0.174E+00 -.156E+00 0.264E+00 -.127E-02 0.225E-02 -.266E-02
-.394E+01 -.220E+01 -.810E+00 0.358E+01 0.427E+00 0.889E+00 -.118E+00 -.314E+00 0.223E-01 -.874E-04 -.164E-02 -.122E-02
-.291E+01 0.453E+01 -.238E+01 0.306E+01 -.293E+01 0.240E+01 0.609E-01 0.364E+00 0.140E-01 -.143E-03 -.153E-02 -.183E-02
0.429E+01 0.320E+01 0.896E+01 -.458E+01 -.246E+01 -.869E+01 -.218E-01 0.102E+00 0.776E-01 0.630E-03 0.506E-03 -.470E-03
-.192E+01 0.542E+01 0.774E+01 0.175E+01 -.473E+01 -.727E+01 -.320E-01 0.547E-01 0.425E-01 -.188E-02 0.346E-02 0.186E-02
-----------------------------------------------------------------------------------------------
0.406E+01 0.804E+01 0.143E+02 -.444E-15 0.000E+00 -.204E-13 -.406E+01 -.805E+01 -.143E+02 0.481E-02 -.244E-02 -.375E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12189 11.78520 7.70199 0.586179 -1.431628 4.605850
14.44595 7.85015 9.35774 -1.070417 1.508418 -1.117373
7.27884 4.83064 5.22191 0.670480 -0.764502 -0.339978
1.16518 3.83325 9.33340 -0.694046 -0.202431 -1.128013
3.76102 0.74612 5.89764 1.369648 0.896040 -0.988091
6.48932 1.46366 10.04482 -0.871422 -0.410925 -0.348258
2.96387 0.07471 9.78714 -1.095651 0.178032 -1.918165
11.97376 1.38994 7.02399 -3.960139 -6.523886 -5.057473
0.45584 9.10760 3.96130 1.599960 -1.684102 -0.663615
1.89388 5.62008 4.65234 -0.321314 0.438471 -0.079114
1.27545 7.52540 3.72906 -0.783858 1.223583 0.437751
7.55763 7.89473 2.07870 -0.048073 -0.025693 0.067403
5.10939 1.63153 4.77928 -1.614227 -1.112142 1.474897
12.60272 10.76425 9.75884 -0.135607 -0.787162 -0.626976
1.67926 9.67486 0.69782 -0.140821 0.033163 0.399646
4.08466 8.94158 4.06247 -0.442974 0.199007 0.014321
4.45086 6.62281 8.85293 0.299036 0.077219 0.016212
10.07301 9.10617 10.00342 0.213379 0.389841 -0.122206
14.82203 3.87065 6.41316 0.580402 0.022197 0.885781
12.47903 2.34532 7.62660 3.758753 6.839491 3.805023
10.13662 3.75715 5.55510 0.122972 -0.665467 -0.225209
11.76926 2.19122 4.43491 0.123794 -0.545802 1.065304
0.48744 10.86558 9.02528 1.271236 1.973715 -2.840383
12.31603 4.21464 9.34960 0.450900 -0.076780 -0.030316
13.33406 9.34913 8.26369 0.907071 -1.007594 1.726108
7.46791 9.75191 8.87415 -0.477686 -2.083773 0.100237
6.88657 7.90127 8.84124 0.213343 1.955964 0.032376
12.88084 0.03979 4.17760 -0.310229 0.842469 0.342203
8.51710 2.33950 3.77082 -0.200688 0.744277 0.512060
-----------------------------------------------------------------------------------
total drift: 0.009956 -0.017471 -0.000325
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -39.1509027623 eV
energy without entropy= -38.8427870127 energy(sigma->0) = -39.04819751
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.718
2 1.137 1.567 0.000 2.705
3 1.141 1.559 0.000 2.700
4 0.960 0.423 0.001 1.384
5 0.947 0.446 0.011 1.404
6 0.947 0.469 0.001 1.417
7 0.940 0.445 0.004 1.389
8 0.923 0.664 0.060 1.648
9 0.934 0.476 0.011 1.422
10 1.324 2.522 0.000 3.847
11 0.115 0.000 0.000 0.116
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 0.101 0.000 0.000 0.101
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 0.191 0.001 0.000 0.192
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 0.093 0.000 0.000 0.093
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 10.17 0.09 22.57
total amount of memory used by VASP MPI-rank0 411355. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3188. 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): 41.472
User time (sec): 39.489
System time (sec): 1.983
Elapsed time (sec): 41.590
Maximum memory used (kb): 1241848.
Average memory used (kb): N/A
Minor page faults: 217952
Major page faults: 0
Voluntary context switches: 529