./iterations/neb1_max2_image01_iter108_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 23:30:21
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.75 1.11 0.73 0.32
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.077 0.981 0.642-
2 0.960 0.656 0.781-
3 0.475 0.416 0.435-
4 0.087 0.314 0.771-
5 0.253 0.061 0.491-
6 0.435 0.120 0.836-
7 0.190 0.011 0.817-
8 0.796 0.117 0.585- 20 1.25
9 0.027 0.760 0.331-
10 0.146 0.441 0.390-
11 0.092 0.625 0.305-
12 0.508 0.656 0.176-
13 0.342 0.135 0.398-
14 0.843 0.896 0.813-
15 0.114 0.805 0.059-
16 0.275 0.744 0.339-
17 0.299 0.551 0.737-
18 0.673 0.758 0.833-
19 0.998 0.317 0.536-
20 0.830 0.198 0.635- 8 1.25
21 0.667 0.315 0.465-
22 0.783 0.183 0.370-
23 0.030 0.907 0.752-
24 0.819 0.352 0.779-
25 0.886 0.781 0.689-
26 0.496 0.814 0.740-
27 0.457 0.660 0.737-
28 0.852 0.011 0.350-
29 0.555 0.206 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)
0.077445720 0.980989830 0.641582030
0.960427210 0.655990010 0.781484350
0.474689230 0.415532100 0.435126750
0.086927620 0.313603570 0.770799480
0.252721940 0.060871730 0.491480060
0.434614870 0.120213070 0.836413550
0.190020130 0.011462290 0.816900360
0.796202440 0.116833160 0.585342190
0.027469350 0.760473510 0.330825220
0.146384800 0.440716760 0.389897230
0.091865160 0.625045540 0.304959660
0.507944010 0.655512170 0.176303640
0.342411940 0.134757040 0.398464200
0.842965280 0.895943860 0.812756150
0.114215690 0.805354170 0.058827700
0.274773510 0.744146200 0.338716330
0.298819930 0.551186310 0.737268510
0.673109080 0.757846580 0.833178820
0.997556790 0.316734780 0.536218770
0.829534270 0.198426800 0.634915800
0.667390290 0.315382310 0.464828570
0.782665840 0.183485740 0.369782830
0.030051670 0.906709690 0.751900970
0.818918700 0.351935180 0.778850910
0.886117820 0.780704060 0.688618850
0.496189330 0.814069220 0.739557310
0.457339290 0.659873740 0.736579130
0.851688070 0.010551410 0.350345790
0.554825300 0.206412710 0.314486870
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)
0.07744572 0.98098983 0.64158203
0.96042721 0.65599001 0.78148435
0.47468923 0.41553210 0.43512675
0.08692762 0.31360357 0.77079948
0.25272194 0.06087173 0.49148006
0.43461487 0.12021307 0.83641355
0.19002013 0.01146229 0.81690036
0.79620244 0.11683316 0.58534219
0.02746935 0.76047351 0.33082522
0.14638480 0.44071676 0.38989723
0.09186516 0.62504554 0.30495966
0.50794401 0.65551217 0.17630364
0.34241194 0.13475704 0.39846420
0.84296528 0.89594386 0.81275615
0.11421569 0.80535417 0.05882770
0.27477351 0.74414620 0.33871633
0.29881993 0.55118631 0.73726851
0.67310908 0.75784658 0.83317882
0.99755679 0.31673478 0.53621877
0.82953427 0.19842680 0.63491580
0.66739029 0.31538231 0.46482857
0.78266584 0.18348574 0.36978283
0.03005167 0.90670969 0.75190097
0.81891870 0.35193518 0.77885091
0.88611782 0.78070406 0.68861885
0.49618933 0.81406922 0.73955731
0.45733929 0.65987374 0.73657913
0.85168807 0.01055141 0.35034579
0.55482530 0.20641271 0.31448687
position of ions in cartesian coordinates (Angst):
1.16168580 11.77187796 7.69898436
14.40640815 7.87188012 9.37781220
7.12033845 4.98638520 5.22152100
1.30391430 3.76324284 9.24959376
3.79082910 0.73046076 5.89776072
6.51922305 1.44255684 10.03696260
2.85030195 0.13754748 9.80280432
11.94303660 1.40199792 7.02410628
0.41204025 9.12568212 3.96990264
2.19577200 5.28860112 4.67876676
1.37797740 7.50054648 3.65951592
7.61916015 7.86614604 2.11564368
5.13617910 1.61708448 4.78157040
12.64447920 10.75132632 9.75307380
1.71323535 9.66425004 0.70593240
4.12160265 8.92975440 4.06459596
4.48229895 6.61423572 8.84722212
10.09663620 9.09415896 9.99814584
14.96335185 3.80081736 6.43462524
12.44301405 2.38112160 7.61898960
10.01085435 3.78458772 5.57794284
11.73998760 2.20182888 4.43739396
0.45077505 10.88051628 9.02281164
12.28378050 4.22322216 9.34621092
13.29176730 9.36844872 8.26342620
7.44283995 9.76883064 8.87468772
6.86008935 7.91848488 8.83894956
12.77532105 0.12661692 4.20414948
8.32237950 2.47695252 3.77384244
--------------------------------------------------------------------------------------------------------
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 411352. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3185. 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 2428
Maximum index for augmentation-charges 4330 (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) : 0.2833711E+03 (-0.1424559E+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 = -460.27061594
-Hartree energ DENC = -1265.48429384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.51593614
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.00640601
eigenvalues EBANDS = -229.06173135
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 283.37108256 eV
energy without entropy = 283.36467656 energy(sigma->0) = 283.36894723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2526992E+03 (-0.2445669E+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 = -460.27061594
-Hartree energ DENC = -1265.48429384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.51593614
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.00956662
eigenvalues EBANDS = -481.74500839
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 30.67183289 eV
energy without entropy = 30.68139951 energy(sigma->0) = 30.67502176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 540
total energy-change (2. order) :-0.7483487E+02 (-0.6350071E+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 = -460.27061594
-Hartree energ DENC = -1265.48429384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.51593614
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.04860840
eigenvalues EBANDS = -556.63805055
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.16303425 eV
energy without entropy = -44.21164265 energy(sigma->0) = -44.17923705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.1323771E+02 (-0.9940381E+01)
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 = -460.27061594
-Hartree energ DENC = -1265.48429384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.51593614
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.17166326
eigenvalues EBANDS = -569.65548464
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.40073999 eV
energy without entropy = -57.22907673 energy(sigma->0) = -57.34351891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.1511117E+01 (-0.1427031E+01)
number of electron 64.0000081 magnetization
augmentation part 0.7940772 magnetization
Broyden mixing:
rms(total) = 0.26211E+01 rms(broyden)= 0.26198E+01
rms(prec ) = 0.37321E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.27061594
-Hartree energ DENC = -1265.48429384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.51593614
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.15402087
eigenvalues EBANDS = -571.18424438
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.91185735 eV
energy without entropy = -58.75783648 energy(sigma->0) = -58.86051706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.5813758E+02 (-0.6711046E+02)
number of electron 63.9999979 magnetization
augmentation part -2.1249854 magnetization
Broyden mixing:
rms(total) = 0.47755E+01 rms(broyden)= 0.47728E+01
rms(prec ) = 0.64856E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3407
0.3407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.27061594
-Hartree energ DENC = -1411.36063243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 59.67747596
PAW double counting = 1866.37965647 -1767.13071748
entropy T*S EENTRO = -0.00386898
eigenvalues EBANDS = -490.98672562
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.04943658 eV
energy without entropy = -117.04556760 energy(sigma->0) = -117.04814692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) : 0.6238730E+02 (-0.6471381E+01)
number of electron 64.0000055 magnetization
augmentation part -1.0443544 magnetization
Broyden mixing:
rms(total) = 0.28222E+01 rms(broyden)= 0.28212E+01
rms(prec ) = 0.38591E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2418
0.2418 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.27061594
-Hartree energ DENC = -1311.29348240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.02912456
PAW double counting = 1723.34971097 -1623.38663333
entropy T*S EENTRO = 0.11284372
eigenvalues EBANDS = -524.84907314
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.66213413 eV
energy without entropy = -54.77497785 energy(sigma->0) = -54.69974870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) : 0.7585378E+01 (-0.2993431E+01)
number of electron 64.0000056 magnetization
augmentation part -0.8539244 magnetization
Broyden mixing:
rms(total) = 0.24704E+01 rms(broyden)= 0.24701E+01
rms(prec ) = 0.34029E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2966
0.3617 0.2641 0.2641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.27061594
-Hartree energ DENC = -1306.79611525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.76924823
PAW double counting = 1721.01356414 -1621.01260133
entropy T*S EENTRO = 0.01571447
eigenvalues EBANDS = -521.44194157
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.07675581 eV
energy without entropy = -47.09247028 energy(sigma->0) = -47.08199397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.3208231E+01 (-0.5810514E+00)
number of electron 64.0000044 magnetization
augmentation part -1.1343991 magnetization
Broyden mixing:
rms(total) = 0.23560E+01 rms(broyden)= 0.23558E+01
rms(prec ) = 0.32350E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3829
0.4527 0.4527 0.3130 0.3130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.27061594
-Hartree energ DENC = -1309.21052078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.85288953
PAW double counting = 1699.86784376 -1599.90772636
entropy T*S EENTRO = -0.01488356
eigenvalues EBANDS = -515.83150244
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.86852435 eV
energy without entropy = -43.85364079 energy(sigma->0) = -43.86356317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.2142015E+01 (-0.1014997E+02)
number of electron 63.9999992 magnetization
augmentation part -0.9521873 magnetization
Broyden mixing:
rms(total) = 0.31203E+01 rms(broyden)= 0.31175E+01
rms(prec ) = 0.42194E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3780
0.4902 0.4902 0.3462 0.3462 0.2171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.27061594
-Hartree energ DENC = -1298.14395848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.22870714
PAW double counting = 1622.65411210 -1522.63124469
entropy T*S EENTRO = 0.01475936
eigenvalues EBANDS = -528.50829027
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.01053934 eV
energy without entropy = -46.02529870 energy(sigma->0) = -46.01545913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.2688332E+01 (-0.2246527E+01)
number of electron 63.9999997 magnetization
augmentation part -0.8277557 magnetization
Broyden mixing:
rms(total) = 0.34764E+01 rms(broyden)= 0.34759E+01
rms(prec ) = 0.48153E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3818
0.6049 0.6049 0.3365 0.3365 0.2039 0.2039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.27061594
-Hartree energ DENC = -1286.91143066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.63430639
PAW double counting = 1596.71498293 -1496.53339832
entropy T*S EENTRO = 0.04216699
eigenvalues EBANDS = -542.02087449
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -48.69887166 eV
energy without entropy = -48.74103865 energy(sigma->0) = -48.71292733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.4523645E+01 (-0.3709650E+01)
number of electron 64.0000068 magnetization
augmentation part 0.2866162 magnetization
Broyden mixing:
rms(total) = 0.22990E+01 rms(broyden)= 0.22976E+01
rms(prec ) = 0.32395E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3686
0.8798 0.3377 0.3377 0.3350 0.3350 0.1775 0.1775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.27061594
-Hartree energ DENC = -1281.60342111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.19042632
PAW double counting = 1637.75137144 -1537.52449941
entropy T*S EENTRO = -0.02167082
eigenvalues EBANDS = -542.34280867
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.17522675 eV
energy without entropy = -44.15355593 energy(sigma->0) = -44.16800314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 585
total energy-change (2. order) : 0.3245987E+01 (-0.1519761E+01)
number of electron 64.0000053 magnetization
augmentation part 0.0716954 magnetization
Broyden mixing:
rms(total) = 0.17954E+01 rms(broyden)= 0.17949E+01
rms(prec ) = 0.25437E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3844
1.1005 0.3564 0.3564 0.3387 0.3387 0.2019 0.2019 0.1803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.27061594
-Hartree energ DENC = -1289.90601667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.51732456
PAW double counting = 1668.85885068 -1568.70603260
entropy T*S EENTRO = -0.16709466
eigenvalues EBANDS = -530.90164684
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.92924004 eV
energy without entropy = -40.76214538 energy(sigma->0) = -40.87354182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) : 0.1258056E+01 (-0.4905805E+00)
number of electron 63.9999997 magnetization
augmentation part -0.9190797 magnetization
Broyden mixing:
rms(total) = 0.23184E+01 rms(broyden)= 0.23171E+01
rms(prec ) = 0.31188E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3692
1.1967 0.3696 0.3696 0.3434 0.3434 0.2907 0.1382 0.1382 0.1331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.27061594
-Hartree energ DENC = -1296.55398807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.80934566
PAW double counting = 1691.96706849 -1591.85538048
entropy T*S EENTRO = -0.07888535
eigenvalues EBANDS = -523.33471982
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.67118407 eV
energy without entropy = -39.59229872 energy(sigma->0) = -39.64488896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.5981106E-01 (-0.4752592E+00)
number of electron 64.0000057 magnetization
augmentation part -0.6797342 magnetization
Broyden mixing:
rms(total) = 0.15925E+01 rms(broyden)= 0.15884E+01
rms(prec ) = 0.22197E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3606
1.2618 0.3627 0.3627 0.3729 0.3729 0.3090 0.1982 0.1449 0.1449 0.0761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.27061594
-Hartree energ DENC = -1297.48894276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.78425850
PAW double counting = 1709.61332461 -1609.48871392
entropy T*S EENTRO = -0.06297863
eigenvalues EBANDS = -522.46331844
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.73099514 eV
energy without entropy = -39.66801651 energy(sigma->0) = -39.71000226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.1443056E+00 (-0.5614824E+00)
number of electron 64.0000010 magnetization
augmentation part -0.9623284 magnetization
Broyden mixing:
rms(total) = 0.18989E+01 rms(broyden)= 0.18968E+01
rms(prec ) = 0.25820E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3707
1.2417 0.7155 0.3573 0.3573 0.3309 0.2964 0.2964 0.1534 0.1534 0.1241
0.0512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.27061594
-Hartree energ DENC = -1297.50378854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.63033345
PAW double counting = 1705.70906306 -1605.59072488
entropy T*S EENTRO = -0.14258646
eigenvalues EBANDS = -522.06436164
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.58668950 eV
energy without entropy = -39.44410303 energy(sigma->0) = -39.53916068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.2564608E+00 (-0.3239762E+00)
number of electron 64.0000061 magnetization
augmentation part -0.2541516 magnetization
Broyden mixing:
rms(total) = 0.11332E+01 rms(broyden)= 0.11307E+01
rms(prec ) = 0.16076E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3783
1.3131 0.8964 0.3576 0.3576 0.3671 0.3177 0.3177 0.1520 0.1520 0.1635
0.0983 0.0471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.27061594
-Hartree energ DENC = -1294.28573933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.41122577
PAW double counting = 1706.10227751 -1605.94906598
entropy T*S EENTRO = -0.09205258
eigenvalues EBANDS = -524.89224957
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.33022867 eV
energy without entropy = -39.23817609 energy(sigma->0) = -39.29954448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.1300130E+00 (-0.2301586E+00)
number of electron 64.0000062 magnetization
augmentation part -0.5108427 magnetization
Broyden mixing:
rms(total) = 0.14419E+01 rms(broyden)= 0.14406E+01
rms(prec ) = 0.19696E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3962
1.6211 0.8122 0.5480 0.3578 0.3578 0.3183 0.3183 0.1547 0.1547 0.1950
0.1587 0.1077 0.0470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.27061594
-Hartree energ DENC = -1294.08513764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.26957532
PAW double counting = 1713.87235913 -1613.70486263
entropy T*S EENTRO = -0.02241668
eigenvalues EBANDS = -525.16513468
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.46024170 eV
energy without entropy = -39.43782501 energy(sigma->0) = -39.45276947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.2172659E+00 (-0.5552467E-01)
number of electron 64.0000062 magnetization
augmentation part -0.5051536 magnetization
Broyden mixing:
rms(total) = 0.12538E+01 rms(broyden)= 0.12536E+01
rms(prec ) = 0.17212E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4217
1.5867 1.2501 0.3602 0.3602 0.4449 0.4449 0.3236 0.3236 0.1552 0.1552
0.1724 0.1724 0.1071 0.0469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.27061594
-Hartree energ DENC = -1293.99246430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.18521393
PAW double counting = 1714.46241467 -1614.28730987
entropy T*S EENTRO = -0.12433698
eigenvalues EBANDS = -524.86186878
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.24297583 eV
energy without entropy = -39.11863886 energy(sigma->0) = -39.20153018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.7287899E-01 (-0.6196424E-01)
number of electron 64.0000064 magnetization
augmentation part -0.2637390 magnetization
Broyden mixing:
rms(total) = 0.11901E+01 rms(broyden)= 0.11896E+01
rms(prec ) = 0.16453E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4464
1.9670 1.3714 0.5169 0.5169 0.3603 0.3603 0.3140 0.3140 0.2099 0.1542
0.1542 0.1499 0.1499 0.1094 0.0469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.27061594
-Hartree energ DENC = -1292.39509513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.02907780
PAW double counting = 1709.77383556 -1609.59309573
entropy T*S EENTRO = -0.09651235
eigenvalues EBANDS = -526.40944048
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.31585482 eV
energy without entropy = -39.21934248 energy(sigma->0) = -39.28368404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2922323E+00 (-0.6011409E-01)
number of electron 64.0000068 magnetization
augmentation part -0.1407648 magnetization
Broyden mixing:
rms(total) = 0.11131E+01 rms(broyden)= 0.11125E+01
rms(prec ) = 0.15373E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4324
1.9757 1.4054 0.5286 0.5286 0.3603 0.3603 0.3219 0.3219 0.2475 0.1570
0.1570 0.1399 0.1399 0.1283 0.0992 0.0469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.27061594
-Hartree energ DENC = -1290.33104625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.85518435
PAW double counting = 1706.17873149 -1605.98132551
entropy T*S EENTRO = -0.14511101
eigenvalues EBANDS = -528.55989571
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.60808714 eV
energy without entropy = -39.46297613 energy(sigma->0) = -39.55971680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 586
total energy-change (2. order) : 0.3680151E+00 (-0.2175714E-01)
number of electron 64.0000066 magnetization
augmentation part -0.1816890 magnetization
Broyden mixing:
rms(total) = 0.10799E+01 rms(broyden)= 0.10798E+01
rms(prec ) = 0.14991E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4280
1.9971 1.4859 0.3601 0.3601 0.5103 0.5103 0.3299 0.3299 0.3064 0.1576
0.1576 0.1815 0.1815 0.1484 0.1123 0.1008 0.0469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.27061594
-Hartree energ DENC = -1291.74058154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.89314226
PAW double counting = 1703.40603447 -1603.22668825
entropy T*S EENTRO = -0.14650267
eigenvalues EBANDS = -526.80085175
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.24007199 eV
energy without entropy = -39.09356932 energy(sigma->0) = -39.19123777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) : 0.1656838E+00 (-0.1433642E-01)
number of electron 64.0000054 magnetization
augmentation part -0.3465738 magnetization
Broyden mixing:
rms(total) = 0.67033E+00 rms(broyden)= 0.67016E+00
rms(prec ) = 0.94710E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4269
2.0793 1.4520 0.5517 0.5517 0.3600 0.3600 0.3377 0.3377 0.3355 0.2294
0.2294 0.1581 0.1581 0.1419 0.1419 0.1143 0.0981 0.0469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.27061594
-Hartree energ DENC = -1292.48990170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.92508655
PAW double counting = 1702.34805031 -1602.17832543
entropy T*S EENTRO = -0.24038468
eigenvalues EBANDS = -525.81428872
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.07438819 eV
energy without entropy = -38.83400351 energy(sigma->0) = -38.99425996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.2833202E-01 (-0.3827067E-02)
number of electron 64.0000054 magnetization
augmentation part -0.3954065 magnetization
Broyden mixing:
rms(total) = 0.49030E+00 rms(broyden)= 0.49020E+00
rms(prec ) = 0.68310E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4340
2.0387 1.5479 0.6525 0.6525 0.3601 0.3601 0.3336 0.3336 0.3540 0.3540
0.2473 0.1576 0.1576 0.1434 0.1434 0.1456 0.1164 0.1009 0.0469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.27061594
-Hartree energ DENC = -1292.49694492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.89616514
PAW double counting = 1702.25086074 -1602.07973827
entropy T*S EENTRO = -0.27661138
eigenvalues EBANDS = -525.71516297
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.04605617 eV
energy without entropy = -38.76944479 energy(sigma->0) = -38.95385238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1631631E-01 (-0.3483435E-02)
number of electron 64.0000055 magnetization
augmentation part -0.3793784 magnetization
Broyden mixing:
rms(total) = 0.52328E+00 rms(broyden)= 0.52317E+00
rms(prec ) = 0.72411E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4525
1.9790 1.7504 0.8021 0.8021 0.3601 0.3601 0.4440 0.4440 0.3262 0.3262
0.2656 0.1580 0.1580 0.1755 0.1467 0.1467 0.1449 0.1135 0.0991 0.0469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.27061594
-Hartree energ DENC = -1292.30568590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.84749917
PAW double counting = 1701.96661623 -1601.79231232
entropy T*S EENTRO = -0.25245300
eigenvalues EBANDS = -525.90141215
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.06237248 eV
energy without entropy = -38.80991948 energy(sigma->0) = -38.97822148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.2045430E-01 (-0.7959506E-02)
number of electron 64.0000049 magnetization
augmentation part -0.4970695 magnetization
Broyden mixing:
rms(total) = 0.24520E+00 rms(broyden)= 0.24492E+00
rms(prec ) = 0.33997E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4588
2.1160 1.7479 0.8758 0.8758 0.3601 0.3601 0.4777 0.4777 0.3288 0.3288
0.3238 0.2074 0.1580 0.1580 0.1590 0.1475 0.1475 0.1250 0.1140 0.0994
0.0469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.27061594
-Hartree energ DENC = -1292.56729397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.82316325
PAW double counting = 1701.48535895 -1601.31211869
entropy T*S EENTRO = -0.29818978
eigenvalues EBANDS = -525.54821342
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.04191817 eV
energy without entropy = -38.74372839 energy(sigma->0) = -38.94252158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 596
total energy-change (2. order) :-0.1651179E-01 (-0.2107204E-01)
number of electron 64.0000035 magnetization
augmentation part -0.6762807 magnetization
Broyden mixing:
rms(total) = 0.44714E+00 rms(broyden)= 0.44656E+00
rms(prec ) = 0.60165E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4405
2.1078 1.7100 0.8849 0.8849 0.3601 0.3601 0.4556 0.4556 0.3302 0.3302
0.3614 0.2216 0.1579 0.1579 0.1543 0.1459 0.1459 0.0469 0.1211 0.1115
0.0982 0.0881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.27061594
-Hartree energ DENC = -1292.86966553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.81232568
PAW double counting = 1700.17073283 -1599.99865674
entropy T*S EENTRO = -0.35029080
eigenvalues EBANDS = -525.19825091
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05842996 eV
energy without entropy = -38.70813917 energy(sigma->0) = -38.94166636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 413
total energy-change (2. order) :-0.1302501E-01 (-0.1863323E-02)
number of electron 64.0000030 magnetization
augmentation part -0.7043205 magnetization
Broyden mixing:
rms(total) = 0.66437E+00 rms(broyden)= 0.66427E+00
rms(prec ) = 0.89815E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4502
2.1153 1.8327 0.8077 0.8077 0.3827 0.5416 0.5416 0.3601 0.3601 0.4003
0.3265 0.3265 0.1581 0.1581 0.2039 0.2039 0.1476 0.1476 0.0469 0.1432
0.1296 0.1130 0.0994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.27061594
-Hartree energ DENC = -1292.89230140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.81980459
PAW double counting = 1699.47858447 -1599.30641767
entropy T*S EENTRO = -0.35312628
eigenvalues EBANDS = -525.19337418
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.07145497 eV
energy without entropy = -38.71832870 energy(sigma->0) = -38.95374621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2444936E-01 (-0.1722891E-02)
number of electron 64.0000026 magnetization
augmentation part -0.7502777 magnetization
Broyden mixing:
rms(total) = 0.93029E+00 rms(broyden)= 0.93022E+00
rms(prec ) = 0.12589E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4628
2.0822 1.7407 0.9770 0.9770 0.6565 0.6565 0.3600 0.3600 0.3382 0.3382
0.3630 0.3274 0.3274 0.2315 0.2315 0.1581 0.1581 0.0469 0.1457 0.1457
0.1416 0.1311 0.1125 0.0993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.27061594
-Hartree energ DENC = -1292.95235971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.82670366
PAW double counting = 1699.15921279 -1598.98875282
entropy T*S EENTRO = -0.34912912
eigenvalues EBANDS = -525.16695463
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.09590433 eV
energy without entropy = -38.74677521 energy(sigma->0) = -38.97952796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.6937400E-01 (-0.1987114E-01)
number of electron 64.0000048 magnetization
augmentation part -0.4690311 magnetization
Broyden mixing:
rms(total) = 0.22795E+00 rms(broyden)= 0.22552E+00
rms(prec ) = 0.31616E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4963
2.2766 2.2766 0.9565 0.9565 0.8808 0.5871 0.3600 0.3600 0.4913 0.3238
0.3238 0.3285 0.3285 0.3652 0.2267 0.2267 0.1581 0.1581 0.0469 0.1457
0.1457 0.1425 0.1307 0.1125 0.0993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.27061594
-Hartree energ DENC = -1292.15880727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.78118327
PAW double counting = 1699.24115849 -1599.05604918
entropy T*S EENTRO = -0.29216788
eigenvalues EBANDS = -525.91722324
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.02653033 eV
energy without entropy = -38.73436245 energy(sigma->0) = -38.92914104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.3038855E-01 (-0.9860032E-02)
number of electron 64.0000039 magnetization
augmentation part -0.6353251 magnetization
Broyden mixing:
rms(total) = 0.20614E+00 rms(broyden)= 0.20591E+00
rms(prec ) = 0.28319E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5175
2.2884 2.2884 1.4355 0.9417 0.9417 0.6097 0.6097 0.3601 0.3601 0.3230
0.3230 0.3283 0.3283 0.3638 0.3638 0.2249 0.2249 0.1581 0.1581 0.0469
0.1457 0.1457 0.1424 0.1307 0.1125 0.0993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.27061594
-Hartree energ DENC = -1292.59907987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.75433132
PAW double counting = 1698.52120627 -1598.33972465
entropy T*S EENTRO = -0.33408777
eigenvalues EBANDS = -525.43493968
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05691889 eV
energy without entropy = -38.72283112 energy(sigma->0) = -38.94555630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2963895E-01 (-0.1688557E-01)
number of electron 64.0000050 magnetization
augmentation part -0.5578467 magnetization
Broyden mixing:
rms(total) = 0.54740E+00 rms(broyden)= 0.54699E+00
rms(prec ) = 0.74892E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5164
2.3250 2.3250 1.4295 0.9876 0.9876 0.6132 0.6132 0.3600 0.3600 0.3296
0.3296 0.3292 0.3292 0.3699 0.3699 0.2895 0.2271 0.2271 0.1581 0.1581
0.0469 0.1457 0.1457 0.1424 0.1307 0.1125 0.0993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.27061594
-Hartree energ DENC = -1292.53797125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.75962313
PAW double counting = 1700.21939452 -1600.03642367
entropy T*S EENTRO = -0.26962049
eigenvalues EBANDS = -525.59693557
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.08655783 eV
energy without entropy = -38.81693734 energy(sigma->0) = -38.99668434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) : 0.1855483E-01 (-0.1025813E-02)
number of electron 64.0000050 magnetization
augmentation part -0.5173623 magnetization
Broyden mixing:
rms(total) = 0.49453E+00 rms(broyden)= 0.49452E+00
rms(prec ) = 0.67429E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5556
2.4942 2.3321 1.6594 1.1594 1.1594 0.7721 0.3600 0.3600 0.5851 0.5122
0.5122 0.3240 0.3240 0.3774 0.3774 0.3289 0.3289 0.2256 0.2256 0.1581
0.1581 0.0469 0.1457 0.1457 0.1424 0.1307 0.1125 0.0993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.27061594
-Hartree energ DENC = -1292.38722395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.75913713
PAW double counting = 1700.03322688 -1599.85172711
entropy T*S EENTRO = -0.26729865
eigenvalues EBANDS = -525.72949279
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.06800301 eV
energy without entropy = -38.80070435 energy(sigma->0) = -38.97890346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.2134591E-01 (-0.7408471E-02)
number of electron 64.0000045 magnetization
augmentation part -0.5068438 magnetization
Broyden mixing:
rms(total) = 0.14072E+00 rms(broyden)= 0.13955E+00
rms(prec ) = 0.19713E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5603
2.9141 2.3230 1.2835 1.2835 1.0675 1.0675 0.3600 0.3600 0.5184 0.5184
0.4725 0.4725 0.3241 0.3241 0.3288 0.3288 0.3562 0.3562 0.2253 0.2253
0.1581 0.1581 0.0469 0.1457 0.1457 0.1424 0.1307 0.1125 0.0993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.27061594
-Hartree energ DENC = -1292.19500690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.74598845
PAW double counting = 1698.60269729 -1598.42204700
entropy T*S EENTRO = -0.30712482
eigenvalues EBANDS = -525.84653961
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.04665709 eV
energy without entropy = -38.73953228 energy(sigma->0) = -38.94428216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1196569E-01 (-0.4091719E-03)
number of electron 64.0000046 magnetization
augmentation part -0.4988063 magnetization
Broyden mixing:
rms(total) = 0.15354E+00 rms(broyden)= 0.15353E+00
rms(prec ) = 0.21357E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5883
3.4232 2.2248 1.3181 1.3181 1.0935 1.0935 0.6269 0.6269 0.5633 0.5633
0.3600 0.3600 0.3241 0.3241 0.4394 0.3289 0.3289 0.3706 0.3706 0.2255
0.2255 0.1581 0.1581 0.0469 0.1457 0.1457 0.1424 0.1307 0.1125 0.0993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.27061594
-Hartree energ DENC = -1292.16385449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.73150245
PAW double counting = 1698.78498972 -1598.60425427
entropy T*S EENTRO = -0.30296927
eigenvalues EBANDS = -525.87941242
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05862278 eV
energy without entropy = -38.75565351 energy(sigma->0) = -38.95763303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) : 0.2366202E-02 (-0.5152836E-03)
number of electron 64.0000045 magnetization
augmentation part -0.5370015 magnetization
Broyden mixing:
rms(total) = 0.99467E-01 rms(broyden)= 0.99404E-01
rms(prec ) = 0.13474E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6067
3.8374 2.2169 1.6773 1.1332 1.1332 0.8552 0.8552 0.7102 0.5844 0.5844
0.3600 0.3600 0.3241 0.3241 0.4385 0.4385 0.3289 0.3289 0.3636 0.3636
0.2254 0.2254 0.1581 0.1581 0.0469 0.1457 0.1457 0.1424 0.1307 0.0993
0.1125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.27061594
-Hartree energ DENC = -1292.30631418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.73690818
PAW double counting = 1699.49791039 -1599.31747065
entropy T*S EENTRO = -0.31113198
eigenvalues EBANDS = -525.73153384
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05625658 eV
energy without entropy = -38.74512461 energy(sigma->0) = -38.95254592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.9485063E-03 (-0.3149023E-04)
number of electron 64.0000045 magnetization
augmentation part -0.5388484 magnetization
Broyden mixing:
rms(total) = 0.92230E-01 rms(broyden)= 0.92223E-01
rms(prec ) = 0.12507E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6279
4.0096 2.3380 1.6755 1.2193 1.2193 1.0390 1.0390 0.5717 0.5717 0.6214
0.6214 0.3600 0.3600 0.3240 0.3240 0.3289 0.3289 0.4124 0.4124 0.3632
0.3632 0.2254 0.2254 0.1581 0.1581 0.0469 0.1457 0.1457 0.1424 0.1307
0.0993 0.1125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.27061594
-Hartree energ DENC = -1292.30979641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.73707793
PAW double counting = 1699.93312621 -1599.75264249
entropy T*S EENTRO = -0.31239520
eigenvalues EBANDS = -525.72795063
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05720509 eV
energy without entropy = -38.74480989 energy(sigma->0) = -38.95307336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) : 0.2494328E-03 (-0.2202878E-03)
number of electron 64.0000043 magnetization
augmentation part -0.5579081 magnetization
Broyden mixing:
rms(total) = 0.33575E-01 rms(broyden)= 0.33505E-01
rms(prec ) = 0.45883E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6483
4.2240 2.4781 1.7383 1.1924 1.1924 1.1651 1.1651 0.7087 0.7087 0.5827
0.5827 0.3600 0.3600 0.4774 0.4774 0.3240 0.3240 0.3289 0.3289 0.3655
0.3655 0.3529 0.2254 0.2254 0.1581 0.1581 0.0469 0.1457 0.1457 0.1424
0.1307 0.0993 0.1125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.27061594
-Hartree energ DENC = -1292.36533411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.73896176
PAW double counting = 1700.26745051 -1600.08720043
entropy T*S EENTRO = -0.31876954
eigenvalues EBANDS = -525.66743935
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05695566 eV
energy without entropy = -38.73818612 energy(sigma->0) = -38.95069914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.7845793E-03 (-0.1147597E-03)
number of electron 64.0000043 magnetization
augmentation part -0.5465047 magnetization
Broyden mixing:
rms(total) = 0.35648E-01 rms(broyden)= 0.35563E-01
rms(prec ) = 0.50197E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6699
4.4221 2.6816 1.7087 1.7087 1.1349 1.1349 0.9019 0.9019 0.6796 0.6796
0.6059 0.6059 0.3600 0.3600 0.3240 0.3240 0.4585 0.4585 0.3289 0.3289
0.3628 0.3628 0.3536 0.2254 0.2254 0.1581 0.1581 0.0469 0.1457 0.1457
0.1424 0.1307 0.0993 0.1125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.27061594
-Hartree energ DENC = -1292.29603653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.73462343
PAW double counting = 1700.27269167 -1600.09166584
entropy T*S EENTRO = -0.31929178
eigenvalues EBANDS = -525.73343668
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05774024 eV
energy without entropy = -38.73844846 energy(sigma->0) = -38.95130964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2656205E-04 (-0.5199413E-04)
number of electron 64.0000043 magnetization
augmentation part -0.5529646 magnetization
Broyden mixing:
rms(total) = 0.12335E-01 rms(broyden)= 0.12297E-01
rms(prec ) = 0.16833E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6787
4.6161 2.6605 1.7676 1.7676 1.1113 1.1113 1.0387 1.0387 0.6670 0.6670
0.5931 0.5931 0.3600 0.3600 0.5228 0.5228 0.3240 0.3240 0.3289 0.3289
0.3634 0.3634 0.3668 0.3668 0.2254 0.2254 0.1581 0.1581 0.0469 0.1457
0.1457 0.1424 0.1307 0.1125 0.0993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.27061594
-Hartree energ DENC = -1292.32080414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.73447714
PAW double counting = 1700.46886573 -1600.28762887
entropy T*S EENTRO = -0.31999437
eigenvalues EBANDS = -525.70805778
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05776680 eV
energy without entropy = -38.73777242 energy(sigma->0) = -38.95110201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 342
total energy-change (2. order) :-0.1169476E-03 (-0.2084123E-04)
number of electron 64.0000043 magnetization
augmentation part -0.5603462 magnetization
Broyden mixing:
rms(total) = 0.11598E-01 rms(broyden)= 0.11577E-01
rms(prec ) = 0.16215E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6953
4.7716 2.8389 2.0138 1.4543 1.4543 1.1125 1.1125 0.8744 0.8744 0.5929
0.5929 0.3600 0.3600 0.5962 0.5962 0.5754 0.3240 0.3240 0.3289 0.3289
0.4340 0.4340 0.3639 0.3639 0.3594 0.2254 0.2254 0.1581 0.1581 0.0469
0.1457 0.1457 0.1424 0.1307 0.1125 0.0993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.27061594
-Hartree energ DENC = -1292.34605507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.73521365
PAW double counting = 1700.54241387 -1600.36096351
entropy T*S EENTRO = -0.32156416
eigenvalues EBANDS = -525.68230402
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05788375 eV
energy without entropy = -38.73631959 energy(sigma->0) = -38.95069569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 259
total energy-change (2. order) :-0.2318141E-04 (-0.2373626E-05)
number of electron 64.0000043 magnetization
augmentation part -0.5594039 magnetization
Broyden mixing:
rms(total) = 0.94632E-02 rms(broyden)= 0.94619E-02
rms(prec ) = 0.13285E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7293
5.1782 3.0638 2.1157 1.5885 1.5885 1.0609 1.0609 1.0995 1.0995 0.6569
0.6569 0.5954 0.5954 0.3600 0.3600 0.5449 0.5449 0.3240 0.3240 0.3289
0.3289 0.4178 0.4178 0.3626 0.3626 0.3586 0.2254 0.2254 0.1581 0.1581
0.0469 0.1457 0.1457 0.1424 0.1307 0.1125 0.0993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.27061594
-Hartree energ DENC = -1292.35085768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.73601101
PAW double counting = 1700.54665661 -1600.36510599
entropy T*S EENTRO = -0.32108387
eigenvalues EBANDS = -525.67890250
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05790693 eV
energy without entropy = -38.73682305 energy(sigma->0) = -38.95087897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.1448933E-04 (-0.8172022E-05)
number of electron 64.0000043 magnetization
augmentation part -0.5569135 magnetization
Broyden mixing:
rms(total) = 0.88245E-02 rms(broyden)= 0.88053E-02
rms(prec ) = 0.12088E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7426
5.4499 3.1750 2.1456 1.8712 1.3067 1.3067 1.0297 1.0297 1.0377 0.3600
0.3600 0.7030 0.7030 0.5942 0.5942 0.6250 0.6250 0.3240 0.3240 0.3289
0.3289 0.4541 0.4541 0.4097 0.3632 0.3632 0.3602 0.2254 0.2254 0.1581
0.1581 0.0469 0.1457 0.1457 0.1424 0.1307 0.1125 0.0993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.27061594
-Hartree energ DENC = -1292.34107367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.73573479
PAW double counting = 1700.44364433 -1600.26193843
entropy T*S EENTRO = -0.32117703
eigenvalues EBANDS = -525.68848690
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05792142 eV
energy without entropy = -38.73674438 energy(sigma->0) = -38.95086240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.2105637E-04 (-0.8400450E-06)
number of electron 64.0000043 magnetization
augmentation part -0.5563138 magnetization
Broyden mixing:
rms(total) = 0.10772E-01 rms(broyden)= 0.10770E-01
rms(prec ) = 0.14803E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7543
5.6543 3.1786 2.0651 2.0651 1.2766 1.2766 1.1140 1.0310 1.0310 0.9635
0.6825 0.6825 0.5974 0.5974 0.3600 0.3600 0.6078 0.6078 0.3240 0.3240
0.3289 0.3289 0.4499 0.4499 0.3632 0.3632 0.3811 0.3623 0.2254 0.2254
0.1581 0.1581 0.0469 0.1457 0.1457 0.1424 0.1307 0.1125 0.0993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.27061594
-Hartree energ DENC = -1292.33852605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.73546695
PAW double counting = 1700.37461454 -1600.19281030
entropy T*S EENTRO = -0.32118469
eigenvalues EBANDS = -525.69087841
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05794247 eV
energy without entropy = -38.73675778 energy(sigma->0) = -38.95088091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) : 0.1371592E-04 (-0.1418786E-05)
number of electron 64.0000043 magnetization
augmentation part -0.5570262 magnetization
Broyden mixing:
rms(total) = 0.44313E-02 rms(broyden)= 0.44267E-02
rms(prec ) = 0.60362E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7619
5.7214 3.2334 2.1601 1.7475 1.7475 1.2772 1.2772 1.0256 1.0256 0.9582
0.7047 0.7047 0.5977 0.5977 0.3600 0.3600 0.6099 0.6099 0.3240 0.3240
0.5355 0.3289 0.3289 0.4269 0.4269 0.3634 0.3634 0.3842 0.3619 0.2254
0.2254 0.1581 0.1581 0.0469 0.1457 0.1457 0.1424 0.1307 0.1125 0.0993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.27061594
-Hartree energ DENC = -1292.34374670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.73571703
PAW double counting = 1700.37549916 -1600.19370634
entropy T*S EENTRO = -0.32104431
eigenvalues EBANDS = -525.68602311
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05792876 eV
energy without entropy = -38.73688445 energy(sigma->0) = -38.95091399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.1061005E-04 (-0.3956837E-06)
number of electron 64.0000043 magnetization
augmentation part -0.5567684 magnetization
Broyden mixing:
rms(total) = 0.15923E-02 rms(broyden)= 0.15866E-02
rms(prec ) = 0.21786E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7989
5.8667 3.5794 2.2331 2.2331 1.6757 1.6757 1.2080 1.2080 0.9992 0.9992
0.7819 0.7819 0.5972 0.5972 0.6509 0.6509 0.3600 0.3600 0.5446 0.5446
0.3240 0.3240 0.3289 0.3289 0.4231 0.4231 0.3632 0.3632 0.3795 0.3601
0.2254 0.2254 0.1581 0.1581 0.0469 0.1457 0.1457 0.1424 0.1307 0.1125
0.0993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.27061594
-Hartree energ DENC = -1292.34466027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.73579871
PAW double counting = 1700.36253716 -1600.18076415
entropy T*S EENTRO = -0.32084734
eigenvalues EBANDS = -525.68537897
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05793937 eV
energy without entropy = -38.73709203 energy(sigma->0) = -38.95099025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.5511726E-05 (-0.1969236E-06)
number of electron 64.0000043 magnetization
augmentation part -0.5567684 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.27061594
-Hartree energ DENC = -1292.34725443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.73590033
PAW double counting = 1700.33825445 -1600.15655624
entropy T*S EENTRO = -0.32083710
eigenvalues EBANDS = -525.68282740
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05794488 eV
energy without entropy = -38.73710778 energy(sigma->0) = -38.95099918
--------------------------------------------------------------------------------------------------------
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 -73.8436 2 -74.0318 3 -74.1496 4 -96.2334 5 -95.8684
6 -96.0851 7 -95.5550 8 -94.7969 9 -95.7432 10 -79.0080
11 -39.8898 12 -40.6888 13 -39.8689 14 -40.7886 15 -40.0286
16 -40.3458 17 -40.3535 18 -40.8549 19 -40.3623 20 -42.8805
21 -40.7701 22 -40.9499 23 -40.9462 24 -40.3259 25 -41.0089
26 -40.7512 27 -41.0343 28 -40.6270 29 -41.0144
E-fermi : -4.8664 XC(G=0): -3.1480 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.7463 2.00000
2 -16.5890 2.00000
3 -16.3704 2.00000
4 -16.3470 2.00000
5 -12.9910 2.00000
6 -11.7467 2.00000
7 -11.6440 2.00000
8 -11.5802 2.00000
9 -11.5392 2.00000
10 -10.9896 2.00000
11 -7.2880 2.00000
12 -7.1921 2.00000
13 -6.5790 2.00000
14 -6.4978 2.00000
15 -6.4236 2.00000
16 -6.3462 2.00000
17 -5.9788 2.00000
18 -5.7006 2.00000
19 -5.5818 2.00001
20 -5.4152 2.00073
21 -5.3384 2.00423
22 -5.2224 2.03044
23 -5.1535 2.06082
24 -5.0668 2.05067
25 -5.0446 2.01956
26 -5.0003 1.89763
27 -4.9847 1.83219
28 -4.9658 1.73687
29 -4.9315 1.52023
30 -4.9182 1.42283
31 -4.8925 1.21900
32 -4.8872 1.17545
33 -4.8564 0.91560
34 -4.8442 0.81348
35 -4.8289 0.68865
36 -4.8047 0.50426
37 -4.7710 0.28562
38 -4.7481 0.16779
39 -4.6515 -0.06247
40 -4.6174 -0.07079
41 -4.5509 -0.04820
42 -4.4364 -0.00957
43 -4.3262 -0.00090
44 -4.2454 -0.00010
45 -4.1821 -0.00001
46 -4.0811 -0.00000
47 -3.9563 -0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.7462 2.00000
2 -16.5889 2.00000
3 -16.3704 2.00000
4 -16.3470 2.00000
5 -12.9910 2.00000
6 -11.7467 2.00000
7 -11.6441 2.00000
8 -11.5803 2.00000
9 -11.5391 2.00000
10 -10.9896 2.00000
11 -7.2888 2.00000
12 -7.1923 2.00000
13 -6.5793 2.00000
14 -6.4958 2.00000
15 -6.4256 2.00000
16 -6.3440 2.00000
17 -5.9821 2.00000
18 -5.6950 2.00000
19 -5.5872 2.00000
20 -5.4047 2.00094
21 -5.3565 2.00288
22 -5.1993 2.04024
23 -5.1560 2.05979
24 -5.0690 2.05283
25 -5.0400 2.01092
26 -4.9951 1.87725
27 -4.9891 1.85186
28 -4.9525 1.65911
29 -4.9159 1.40490
30 -4.9106 1.36439
31 -4.9005 1.28376
32 -4.8686 1.01882
33 -4.8644 0.98294
34 -4.8562 0.91386
35 -4.8282 0.68300
36 -4.8057 0.51173
37 -4.7700 0.28020
38 -4.7510 0.18139
39 -4.6741 -0.04128
40 -4.6299 -0.07034
41 -4.5708 -0.05722
42 -4.4333 -0.00903
43 -4.3263 -0.00090
44 -4.2425 -0.00009
45 -4.1769 -0.00001
46 -4.0837 -0.00000
47 -3.9661 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.7462 2.00000
2 -16.5889 2.00000
3 -16.3704 2.00000
4 -16.3470 2.00000
5 -12.9910 2.00000
6 -11.7465 2.00000
7 -11.6442 2.00000
8 -11.5803 2.00000
9 -11.5392 2.00000
10 -10.9896 2.00000
11 -7.2878 2.00000
12 -7.1922 2.00000
13 -6.5784 2.00000
14 -6.4980 2.00000
15 -6.4236 2.00000
16 -6.3457 2.00000
17 -5.9786 2.00000
18 -5.7016 2.00000
19 -5.5823 2.00001
20 -5.4158 2.00072
21 -5.3390 2.00418
22 -5.2027 2.03872
23 -5.1264 2.06934
24 -5.0972 2.06923
25 -5.0649 2.04869
26 -5.0217 1.96760
27 -4.9792 1.80621
28 -4.9472 1.62604
29 -4.9375 1.56153
30 -4.9292 1.50377
31 -4.9044 1.31530
32 -4.8761 1.08167
33 -4.8506 0.86718
34 -4.8365 0.74976
35 -4.8264 0.66891
36 -4.7859 0.37594
37 -4.7663 0.25933
38 -4.7527 0.18914
39 -4.6495 -0.06363
40 -4.6187 -0.07086
41 -4.5568 -0.05096
42 -4.4383 -0.00989
43 -4.3290 -0.00096
44 -4.2457 -0.00010
45 -4.1830 -0.00002
46 -4.0839 -0.00000
47 -3.9651 -0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.7461 2.00000
2 -16.5889 2.00000
3 -16.3704 2.00000
4 -16.3469 2.00000
5 -12.9910 2.00000
6 -11.7465 2.00000
7 -11.6442 2.00000
8 -11.5803 2.00000
9 -11.5391 2.00000
10 -10.9896 2.00000
11 -7.2886 2.00000
12 -7.1924 2.00000
13 -6.5787 2.00000
14 -6.4960 2.00000
15 -6.4256 2.00000
16 -6.3436 2.00000
17 -5.9819 2.00000
18 -5.6958 2.00000
19 -5.5877 2.00000
20 -5.4037 2.00097
21 -5.3567 2.00287
22 -5.1610 2.05767
23 -5.1532 2.06095
24 -5.1024 2.07026
25 -5.0680 2.05185
26 -5.0165 1.95250
27 -4.9609 1.70920
28 -4.9494 1.64008
29 -4.9181 1.42196
30 -4.9140 1.39035
31 -4.8988 1.27029
32 -4.8757 1.07859
33 -4.8592 0.93958
34 -4.8474 0.84003
35 -4.8229 0.64168
36 -4.7997 0.46908
37 -4.7627 0.23995
38 -4.7513 0.18248
39 -4.6727 -0.04306
40 -4.6306 -0.07022
41 -4.5762 -0.05955
42 -4.4341 -0.00918
43 -4.3293 -0.00097
44 -4.2426 -0.00009
45 -4.1777 -0.00001
46 -4.0877 -0.00000
47 -3.9569 -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
13.920 16.716 -0.000 0.001 0.000 0.000 -0.002 0.000
16.716 20.075 -0.000 0.001 0.000 0.001 -0.002 0.000
-0.000 -0.000 -7.355 0.002 0.001 -10.202 0.003 0.002
0.001 0.001 0.002 -7.356 0.005 0.003 -10.203 0.008
0.000 0.000 0.001 0.005 -7.338 0.002 0.008 -10.176
0.000 0.001 -10.202 0.003 0.002 -13.504 0.004 0.003
-0.002 -0.002 0.003 -10.203 0.008 0.004 -13.505 0.013
0.000 0.000 0.002 0.008 -10.176 0.003 0.013 -13.463
total augmentation occupancy for first ion, spin component: 1
2.805 -0.462 -0.069 0.242 -0.002 0.012 -0.033 -0.001
-0.462 0.187 0.089 -0.320 0.006 -0.011 0.032 -0.001
-0.069 0.089 1.092 -0.040 0.063 -0.048 0.027 -0.023
0.242 -0.320 -0.040 1.179 0.030 0.027 -0.091 0.009
-0.002 0.006 0.063 0.030 1.288 -0.023 0.009 -0.060
0.012 -0.011 -0.048 0.027 -0.023 0.003 -0.003 0.002
-0.033 0.032 0.027 -0.091 0.009 -0.003 0.009 -0.001
-0.001 -0.001 -0.023 0.009 -0.060 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 -229.00026 90.25006 -321.52250 6.48544 -54.66539 6.01359
Hartree 362.95147 654.14219 275.08791 -3.35820 -55.42491 -3.87212
E(xc) -195.12887 -195.32014 -195.09933 -0.09871 -0.33042 -0.04257
Local -767.69722 -1373.13174 -583.67282 -8.60717 108.60051 -7.43332
n-local 165.64746 171.90789 164.18735 3.14020 4.61964 1.38369
augment -33.36439 -34.12378 -32.89764 -0.62646 -0.51515 -0.15395
Kinetic 664.81937 655.65789 661.14643 7.46102 4.23876 4.94358
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.3031513 -25.1483575 -27.3013068 4.3961174 6.5230355 0.8389028
in kB -19.5103300 -18.6537631 -20.2507105 3.2608146 4.8384535 0.6222552
external PRESSURE = -19.4716012 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
-----------------------------------------------------------------------------------------------
0.152E+02 0.370E+01 0.197E+02 -.146E+02 -.132E+01 -.285E+02 -.657E-01 -.358E+01 0.136E+02 -.554E-03 -.656E-03 -.149E-02
0.174E+02 0.210E+02 -.231E+02 -.155E+02 -.235E+02 0.256E+02 -.295E+01 0.401E+01 -.353E+01 0.125E-02 -.383E-03 -.684E-03
-.180E+02 -.135E+02 0.828E+01 0.174E+02 0.144E+02 -.789E+01 0.117E+01 -.164E+01 -.753E+00 -.278E-02 0.104E-02 0.608E-03
0.741E+00 -.148E+02 -.245E+02 -.963E-01 0.154E+02 0.264E+02 -.122E+01 -.101E+01 -.314E+01 0.998E-04 0.166E-02 -.157E-02
-.266E+02 0.487E+01 0.222E+02 0.229E+02 -.704E+01 -.204E+02 0.511E+01 0.312E+01 -.282E+01 -.411E-03 0.230E-02 -.129E-02
-.235E+02 -.401E+01 -.166E+02 0.250E+02 0.471E+01 0.174E+02 -.228E+01 -.107E+01 -.112E+01 -.154E-03 0.853E-03 -.822E-03
-.297E+02 0.166E+01 -.445E+02 0.302E+02 -.223E+01 0.477E+02 -.176E+01 0.680E+00 -.537E+01 -.167E-02 -.213E-03 -.635E-03
0.372E+02 0.256E+02 0.165E+02 -.393E+02 -.288E+02 -.133E+02 -.163E+01 -.295E+01 -.784E+01 0.658E-03 -.632E-04 -.111E-02
0.207E+02 -.921E+01 0.193E+02 -.234E+02 0.118E+02 -.180E+02 0.463E+01 -.467E+01 -.214E+01 0.343E-03 -.166E-02 0.990E-03
-.672E+01 0.686E+01 0.247E+02 0.728E+01 -.692E+01 -.249E+02 -.788E+00 0.155E+00 0.220E+00 0.238E-02 -.755E-03 0.101E-02
-.263E+01 0.476E+01 0.104E+02 0.221E+01 -.421E+01 -.101E+02 -.818E+00 0.130E+01 0.232E+00 0.287E-03 -.125E-02 0.724E-03
-.319E+01 -.166E+01 0.271E+01 0.313E+01 0.160E+01 -.262E+01 0.284E-02 0.142E-01 -.754E-02 -.176E-03 -.575E-03 0.800E-03
-.136E+02 -.304E+01 0.128E+02 0.130E+02 0.258E+01 -.121E+02 -.944E+00 -.661E+00 0.797E+00 -.133E-03 0.113E-02 0.119E-03
0.981E+01 -.345E+01 -.912E+01 -.991E+01 0.267E+01 0.856E+01 0.810E-02 -.701E-01 -.150E+00 0.560E-03 -.427E-03 0.866E-04
-.192E+01 0.430E+00 -.686E+00 0.179E+01 -.416E+00 0.101E+01 -.367E-01 0.446E-01 0.790E-01 -.325E-03 -.244E-03 -.259E-04
-.858E+01 -.117E+01 0.404E+01 0.829E+01 0.127E+01 -.405E+01 -.855E-01 0.109E+00 0.237E-01 -.166E-03 -.776E-03 0.387E-03
-.416E+01 -.635E+00 -.441E+01 0.446E+01 0.747E+00 0.439E+01 0.306E-01 -.210E-01 0.295E-01 -.263E-03 -.232E-03 -.908E-03
0.358E+01 0.192E+01 -.390E+01 -.338E+01 -.162E+01 0.380E+01 0.990E-02 0.650E-01 -.552E-02 0.439E-03 -.166E-03 -.990E-04
0.746E+01 -.159E+01 0.458E+01 -.688E+01 0.165E+01 -.381E+01 0.779E-01 -.647E-01 0.239E+00 0.775E-03 0.576E-03 -.669E-03
-.201E+01 -.178E+02 -.122E+02 0.733E+01 0.281E+02 0.179E+02 -.184E+01 -.376E+01 -.236E+01 0.310E-03 -.112E-03 -.504E-03
-.817E+00 -.399E+01 0.165E+01 0.893E+00 0.348E+01 -.188E+01 0.819E-01 -.144E+00 0.287E-01 -.132E-02 0.897E-03 -.190E-03
0.354E+01 -.321E+01 0.121E+02 -.340E+01 0.262E+01 -.114E+02 0.702E-01 -.143E+00 0.302E+00 0.153E-03 0.260E-03 -.172E-03
0.126E+02 0.118E+02 -.208E+02 -.117E+02 -.105E+02 0.187E+02 0.468E+00 0.561E+00 -.667E+00 -.351E-03 -.846E-03 0.704E-04
0.722E+01 -.307E+01 -.692E+01 -.695E+01 0.308E+01 0.688E+01 0.464E-01 -.795E-01 -.109E-01 0.327E-03 0.403E-03 -.104E-03
0.150E+02 -.312E+01 0.831E+01 -.143E+02 0.236E+01 -.680E+01 0.165E+00 -.130E+00 0.272E+00 0.102E-02 -.115E-02 0.606E-03
-.414E+01 -.213E+01 -.945E+00 0.376E+01 0.403E+00 0.102E+01 -.120E+00 -.304E+00 0.213E-01 -.841E-04 -.359E-03 -.460E-03
-.315E+01 0.427E+01 -.262E+01 0.327E+01 -.272E+01 0.264E+01 0.570E-01 0.357E+00 0.149E-01 0.258E-04 -.451E-03 -.793E-03
0.396E+01 0.386E+01 0.920E+01 -.431E+01 -.296E+01 -.891E+01 -.352E-01 0.136E+00 0.893E-01 0.214E-03 0.805E-04 -.170E-03
-.284E+01 0.532E+01 0.774E+01 0.271E+01 -.463E+01 -.724E+01 -.268E-01 0.542E-01 0.452E-01 -.690E-03 0.131E-02 0.743E-03
-----------------------------------------------------------------------------------------------
0.268E+01 0.969E+01 0.139E+02 -.400E-14 0.355E-14 0.169E-13 -.267E+01 -.968E+01 -.139E+02 -.238E-03 0.185E-03 -.555E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.16169 11.77188 7.69898 0.512396 -1.201469 4.774748
14.40641 7.87188 9.37781 -1.061947 1.491870 -1.108526
7.12034 4.98639 5.22152 0.573311 -0.710780 -0.365032
1.30391 3.76324 9.24959 -0.574258 -0.373149 -1.227630
3.79083 0.73046 5.89776 1.385232 0.955121 -1.013448
6.51922 1.44256 10.03696 -0.764481 -0.370856 -0.337101
2.85030 0.13755 9.80280 -1.278865 0.113283 -2.196037
11.94304 1.40200 7.02411 -3.703947 -6.140264 -4.664683
0.41204 9.12568 3.96990 1.934400 -2.040212 -0.870993
2.19577 5.28860 4.67877 -0.220748 0.095929 0.076328
1.37798 7.50055 3.65952 -1.236024 1.848489 0.520005
7.61916 7.86615 2.11564 -0.055150 -0.043535 0.087841
5.13618 1.61708 4.78157 -1.625222 -1.126660 1.465004
12.64448 10.75133 9.75307 -0.097815 -0.849259 -0.701707
1.71324 9.66425 0.70593 -0.164685 0.058788 0.400658
4.12160 8.92975 4.06460 -0.376413 0.211190 0.015707
4.48230 6.61424 8.84722 0.325944 0.090405 0.010447
10.09664 9.09416 9.99815 0.205945 0.368215 -0.107718
14.96335 3.80082 6.43463 0.658168 0.004530 1.006593
12.44301 2.38112 7.61899 3.475520 6.459669 3.423787
10.01085 3.78459 5.57794 0.155930 -0.656462 -0.209448
11.73999 2.20183 4.43739 0.211325 -0.740089 0.986555
0.45078 10.88052 9.02281 1.392513 1.862341 -2.747296
12.28378 4.22322 9.34621 0.321800 -0.072994 -0.050103
13.29177 9.36845 8.26343 0.872142 -0.892970 1.784929
7.44284 9.76883 8.87469 -0.494386 -2.030142 0.094013
6.86009 7.91848 8.83895 0.180546 1.906736 0.035061
12.77532 0.12662 4.20415 -0.387914 1.034271 0.380279
8.32238 2.47695 3.77384 -0.163319 0.748006 0.537764
-----------------------------------------------------------------------------------
total drift: 0.006696 0.007212 -0.008091
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -39.0579448781 eV
energy without entropy= -38.7371077812 energy(sigma->0) = -38.95099918
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.595 0.001 2.719
2 1.137 1.566 0.000 2.704
3 1.142 1.558 0.000 2.700
4 0.959 0.423 0.001 1.383
5 0.947 0.446 0.010 1.403
6 0.948 0.469 0.000 1.417
7 0.938 0.446 0.004 1.389
8 0.922 0.658 0.058 1.638
9 0.939 0.459 0.009 1.407
10 1.324 2.524 0.000 3.848
11 0.111 0.000 0.000 0.111
12 0.097 0.000 0.000 0.097
13 0.116 0.000 0.000 0.116
14 0.094 0.000 0.000 0.094
15 0.100 0.000 0.000 0.100
16 0.098 0.000 0.000 0.098
17 0.098 0.000 0.000 0.098
18 0.094 0.000 0.000 0.094
19 0.096 0.000 0.000 0.096
20 0.188 0.001 0.000 0.190
21 0.093 0.000 0.000 0.093
22 0.092 0.000 0.000 0.092
23 0.093 0.000 0.000 0.094
24 0.100 0.000 0.000 0.100
25 0.088 0.000 0.000 0.088
26 0.094 0.000 0.000 0.094
27 0.088 0.000 0.000 0.088
28 0.097 0.000 0.000 0.097
29 0.093 0.000 0.000 0.093
--------------------------------------------------
tot 12.31 10.15 0.08 22.54
total amount of memory used by VASP MPI-rank0 411352. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3185. 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): 43.747
User time (sec): 41.749
System time (sec): 1.998
Elapsed time (sec): 43.868
Maximum memory used (kb): 1246088.
Average memory used (kb): N/A
Minor page faults: 235785
Major page faults: 0
Voluntary context switches: 551