./iterations/neb1_max2_image01_iter64_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 23:01:06
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 0.197 0.503 0.566- 5 2.03 6 2.23
2 0.847 0.433 0.528- 9 1.79 8 1.97
3 0.849 0.054 0.421-
4 0.092 0.797 0.675-
5 0.075 0.503 0.492- 13 1.52 14 1.64 1 2.03 8 2.40
6 0.281 0.351 0.553- 18 1.40 1 2.23
7 0.922 0.271 0.377- 29 1.07
8 0.937 0.537 0.587- 22 1.56 24 1.63 23 1.64 2 1.97 5 2.40
9 0.776 0.394 0.641- 26 1.37 2 1.79
10 0.974 0.430 0.291-
11 0.981 0.794 0.841-
12 0.274 0.629 0.535-
13 0.097 0.627 0.486- 5 1.52
14 0.033 0.444 0.604- 5 1.64
15 0.077 0.436 0.354-
16 0.325 0.331 0.415-
17 0.189 0.255 0.533-
18 0.337 0.341 0.645- 6 1.40
19 0.045 0.802 0.344-
20 0.816 0.505 0.353-
21 0.074 0.264 0.271-
22 0.954 0.551 0.459- 8 1.56
23 0.988 0.436 0.653- 8 1.64
24 0.903 0.648 0.654- 8 1.63
25 0.682 0.466 0.680-
26 0.790 0.410 0.753- 9 1.37
27 0.711 0.271 0.652-
28 0.829 0.101 0.296-
29 0.908 0.218 0.447- 7 1.07
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)
0.196733350 0.503388660 0.565949140
0.847494980 0.433013290 0.527890740
0.849404370 0.053750740 0.421106870
0.092190230 0.797242670 0.675068080
0.075162310 0.502992370 0.492496280
0.280851580 0.350614890 0.552835890
0.921502550 0.270606180 0.376936030
0.937188330 0.537202090 0.587214950
0.776347620 0.394455170 0.641119970
0.974222100 0.429938540 0.290768990
0.981256960 0.794061170 0.840743580
0.273866380 0.629467820 0.535114290
0.097396130 0.626600910 0.485854560
0.032594770 0.444453950 0.604008940
0.077490110 0.436318930 0.354359560
0.325207180 0.331001870 0.415186860
0.189066260 0.255498730 0.533083920
0.337346800 0.341086430 0.644805610
0.045010550 0.802260190 0.343591440
0.816462560 0.504888060 0.353063760
0.073627220 0.264330700 0.270987600
0.953571770 0.551009550 0.459212730
0.987741660 0.436016890 0.653302000
0.903053900 0.647729880 0.654343930
0.681801170 0.466235630 0.680205900
0.789888360 0.409517960 0.752734310
0.711340870 0.270559510 0.651880660
0.828500240 0.100972010 0.295596270
0.908115310 0.217753070 0.446955990
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)
0.19673335 0.50338866 0.56594914
0.84749498 0.43301329 0.52789074
0.84940437 0.05375074 0.42110687
0.09219023 0.79724267 0.67506808
0.07516231 0.50299237 0.49249628
0.28085158 0.35061489 0.55283589
0.92150255 0.27060618 0.37693603
0.93718833 0.53720209 0.58721495
0.77634762 0.39445517 0.64111997
0.97422210 0.42993854 0.29076899
0.98125696 0.79406117 0.84074358
0.27386638 0.62946782 0.53511429
0.09739613 0.62660091 0.48585456
0.03259477 0.44445395 0.60400894
0.07749011 0.43631893 0.35435956
0.32520718 0.33100187 0.41518686
0.18906626 0.25549873 0.53308392
0.33734680 0.34108643 0.64480561
0.04501055 0.80226019 0.34359144
0.81646256 0.50488806 0.35306376
0.07362722 0.26433070 0.27098760
0.95357177 0.55100955 0.45921273
0.98774166 0.43601689 0.65330200
0.90305390 0.64772988 0.65434393
0.68180117 0.46623563 0.68020590
0.78988836 0.40951796 0.75273431
0.71134087 0.27055951 0.65188066
0.82850024 0.10097201 0.29559627
0.90811531 0.21775307 0.44695599
position of ions in cartesian coordinates (Angst):
2.95100025 6.04066392 6.79138968
12.71242470 5.19615948 6.33468888
12.74106555 0.64500888 5.05328244
1.38285345 9.56691204 8.10081696
1.12743465 6.03590844 5.90995536
4.21277370 4.20737868 6.63403068
13.82253825 3.24727416 4.52323236
14.05782495 6.44642508 7.04657940
11.64521430 4.73346204 7.69343964
14.61333150 5.15926248 3.48922788
14.71885440 9.52873404 10.08892296
4.10799570 7.55361384 6.42137148
1.46094195 7.51921092 5.83025472
0.48892155 5.33344740 7.24810728
1.16235165 5.23582716 4.25231472
4.87810770 3.97202244 4.98224232
2.83599390 3.06598476 6.39700704
5.06020200 4.09303716 7.73766732
0.67515825 9.62712228 4.12309728
12.24693840 6.05865672 4.23676512
1.10440830 3.17196840 3.25185120
14.30357655 6.61211460 5.51055276
14.81612490 5.23220268 7.83962400
13.54580850 7.77275856 7.85212716
10.22701755 5.59482756 8.16247080
11.84832540 4.91421552 9.03281172
10.67011305 3.24671412 7.82256792
12.42750360 1.21166412 3.54715524
13.62172965 2.61303684 5.36347188
--------------------------------------------------------------------------------------------------------
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 2423
Maximum index for augmentation-charges 4336 (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 : 408
total energy-change (2. order) : 0.3493084E+03 (-0.1503970E+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 = 1162.24543146
-Hartree energ DENC = -2792.04032018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 64.11552777
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.00515624
eigenvalues EBANDS = -271.67245572
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 349.30840865 eV
energy without entropy = 349.31356489 energy(sigma->0) = 349.31012739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.3361870E+03 (-0.3231917E+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 = 1162.24543146
-Hartree energ DENC = -2792.04032018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 64.11552777
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01104343
eigenvalues EBANDS = -607.87562968
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 13.12143434 eV
energy without entropy = 13.11039092 energy(sigma->0) = 13.11775320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1011357E+03 (-0.9394697E+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 = 1162.24543146
-Hartree energ DENC = -2792.04032018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 64.11552777
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.05570976
eigenvalues EBANDS = -708.94460058
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.01428973 eV
energy without entropy = -87.95857997 energy(sigma->0) = -87.99571981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 467
total energy-change (2. order) :-0.1112096E+02 (-0.1030552E+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 = 1162.24543146
-Hartree energ DENC = -2792.04032018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 64.11552777
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.05207319
eigenvalues EBANDS = -720.17334077
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.13524698 eV
energy without entropy = -99.18732017 energy(sigma->0) = -99.15260471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.3648940E+00 (-0.3620897E+00)
number of electron 63.9999952 magnetization
augmentation part 0.7184259 magnetization
Broyden mixing:
rms(total) = 0.23210E+01 rms(broyden)= 0.23195E+01
rms(prec ) = 0.29120E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1162.24543146
-Hartree energ DENC = -2792.04032018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 64.11552777
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.05302274
eigenvalues EBANDS = -720.53918435
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.50014100 eV
energy without entropy = -99.55316375 energy(sigma->0) = -99.51781525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.8115977E+01 (-0.6114501E+01)
number of electron 63.9999991 magnetization
augmentation part -1.1507066 magnetization
Broyden mixing:
rms(total) = 0.33163E+01 rms(broyden)= 0.33140E+01
rms(prec ) = 0.43567E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3837
0.3837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1162.24543146
-Hartree energ DENC = -2911.08702400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.02117652
PAW double counting = 2348.25721140 -2249.03951664
entropy T*S EENTRO = 0.01013329
eigenvalues EBANDS = -615.66952166
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.61611820 eV
energy without entropy = -107.62625149 energy(sigma->0) = -107.61949596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 443
total energy-change (2. order) : 0.1567866E+02 (-0.1254538E+01)
number of electron 63.9999964 magnetization
augmentation part -0.1843254 magnetization
Broyden mixing:
rms(total) = 0.18730E+01 rms(broyden)= 0.18714E+01
rms(prec ) = 0.24668E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3620
0.3620 0.3620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1162.24543146
-Hartree energ DENC = -2858.38173154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.94952928
PAW double counting = 2478.00341132 -2378.38641923
entropy T*S EENTRO = 0.01445590
eigenvalues EBANDS = -651.02812778
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.93745915 eV
energy without entropy = -91.95191505 energy(sigma->0) = -91.94227778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) : 0.2146262E+01 (-0.7250270E+00)
number of electron 63.9999954 magnetization
augmentation part 0.0475596 magnetization
Broyden mixing:
rms(total) = 0.13292E+01 rms(broyden)= 0.13250E+01
rms(prec ) = 0.17725E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4165
0.7033 0.2731 0.2731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1162.24543146
-Hartree energ DENC = -2860.30754105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.16037479
PAW double counting = 2596.28354275 -2496.69825925
entropy T*S EENTRO = 0.01264515
eigenvalues EBANDS = -647.13338211
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.79119683 eV
energy without entropy = -89.80384198 energy(sigma->0) = -89.79541188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.2625739E+01 (-0.4254324E+00)
number of electron 63.9999969 magnetization
augmentation part -0.0790272 magnetization
Broyden mixing:
rms(total) = 0.88996E+00 rms(broyden)= 0.88729E+00
rms(prec ) = 0.11830E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6218
1.5037 0.3892 0.3892 0.2051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1162.24543146
-Hartree energ DENC = -2862.44077620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.72102955
PAW double counting = 2780.34848700 -2680.75017478
entropy T*S EENTRO = -0.12555016
eigenvalues EBANDS = -642.80989613
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.16545782 eV
energy without entropy = -87.03990766 energy(sigma->0) = -87.12360777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.5289118E+00 (-0.6281838E+00)
number of electron 63.9999973 magnetization
augmentation part -0.2062073 magnetization
Broyden mixing:
rms(total) = 0.75788E+00 rms(broyden)= 0.75543E+00
rms(prec ) = 0.10533E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6052
1.6403 0.4337 0.3813 0.3813 0.1893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1162.24543146
-Hartree energ DENC = -2882.98733899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.08525374
PAW double counting = 3186.36391280 -3086.82908753
entropy T*S EENTRO = -0.11885032
eigenvalues EBANDS = -623.04185861
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.63654603 eV
energy without entropy = -86.51769570 energy(sigma->0) = -86.59692925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) : 0.4261553E+00 (-0.3919914E+00)
number of electron 63.9999973 magnetization
augmentation part -0.1319144 magnetization
Broyden mixing:
rms(total) = 0.53601E+00 rms(broyden)= 0.53549E+00
rms(prec ) = 0.72395E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6509
1.8964 0.6996 0.4155 0.4155 0.2016 0.2767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1162.24543146
-Hartree energ DENC = -2883.08938465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.12422248
PAW double counting = 3271.00530364 -3171.49158347
entropy T*S EENTRO = -0.02685380
eigenvalues EBANDS = -622.62351779
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.21039070 eV
energy without entropy = -86.18353690 energy(sigma->0) = -86.20143943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) : 0.2369329E+00 (-0.3429027E-01)
number of electron 63.9999967 magnetization
augmentation part -0.0651533 magnetization
Broyden mixing:
rms(total) = 0.28978E+00 rms(broyden)= 0.28858E+00
rms(prec ) = 0.38381E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6878
1.9927 0.8007 0.8007 0.3916 0.3916 0.2053 0.2318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1162.24543146
-Hartree energ DENC = -2886.19651415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.35408752
PAW double counting = 3373.48425743 -3273.93085876
entropy T*S EENTRO = -0.03491328
eigenvalues EBANDS = -619.54093951
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.97345785 eV
energy without entropy = -85.93854456 energy(sigma->0) = -85.96182008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1932029E+00 (-0.9336115E-01)
number of electron 63.9999977 magnetization
augmentation part -0.2730309 magnetization
Broyden mixing:
rms(total) = 0.80196E+00 rms(broyden)= 0.79986E+00
rms(prec ) = 0.11197E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6220
1.9828 0.9220 0.6391 0.4076 0.4076 0.2196 0.2196 0.1778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1162.24543146
-Hartree energ DENC = -2891.43115381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.55102648
PAW double counting = 3416.94349033 -3317.40104725
entropy T*S EENTRO = -0.08834994
eigenvalues EBANDS = -614.63204947
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.16666076 eV
energy without entropy = -86.07831082 energy(sigma->0) = -86.13721078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) : 0.2545880E+00 (-0.3513180E-01)
number of electron 63.9999972 magnetization
augmentation part -0.1843071 magnetization
Broyden mixing:
rms(total) = 0.18771E+00 rms(broyden)= 0.18587E+00
rms(prec ) = 0.25001E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6726
1.8607 1.6676 0.5345 0.5345 0.4041 0.4041 0.2288 0.2288 0.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1162.24543146
-Hartree energ DENC = -2891.28267624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.57247056
PAW double counting = 3414.01861608 -3314.48022902
entropy T*S EENTRO = -0.04275778
eigenvalues EBANDS = -614.58891929
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.91207280 eV
energy without entropy = -85.86931502 energy(sigma->0) = -85.89782021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.2096838E-01 (-0.4718539E-02)
number of electron 63.9999972 magnetization
augmentation part -0.1601120 magnetization
Broyden mixing:
rms(total) = 0.16427E+00 rms(broyden)= 0.16408E+00
rms(prec ) = 0.23416E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7361
2.0498 2.0498 0.6624 0.6011 0.6011 0.3890 0.3890 0.2192 0.2192 0.1810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1162.24543146
-Hartree energ DENC = -2891.67844389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.51119824
PAW double counting = 3406.62901582 -3307.08414108
entropy T*S EENTRO = -0.04316053
eigenvalues EBANDS = -614.15893263
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.93304118 eV
energy without entropy = -85.88988065 energy(sigma->0) = -85.91865434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.1059165E-02 (-0.2694944E-02)
number of electron 63.9999971 magnetization
augmentation part -0.1531539 magnetization
Broyden mixing:
rms(total) = 0.87842E-01 rms(broyden)= 0.87456E-01
rms(prec ) = 0.12206E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7213
2.0271 1.9197 1.0067 0.5821 0.5821 0.4330 0.3813 0.3813 0.2214 0.2214
0.1789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1162.24543146
-Hartree energ DENC = -2892.80862766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.54217539
PAW double counting = 3400.74188216 -3301.18845668
entropy T*S EENTRO = -0.07048151
eigenvalues EBANDS = -613.04201494
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.93410035 eV
energy without entropy = -85.86361884 energy(sigma->0) = -85.91060651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5360337E-02 (-0.2189980E-02)
number of electron 63.9999970 magnetization
augmentation part -0.1267656 magnetization
Broyden mixing:
rms(total) = 0.92803E-01 rms(broyden)= 0.92377E-01
rms(prec ) = 0.13295E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7376
2.1884 1.7762 1.2138 0.6453 0.6453 0.4935 0.4935 0.3867 0.3867 0.2209
0.2209 0.1795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1162.24543146
-Hartree energ DENC = -2893.45083949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.56183072
PAW double counting = 3402.92126228 -3303.36875209
entropy T*S EENTRO = -0.04717465
eigenvalues EBANDS = -612.44721034
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.93946068 eV
energy without entropy = -85.89228603 energy(sigma->0) = -85.92373580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2398431E-02 (-0.1747388E-02)
number of electron 63.9999971 magnetization
augmentation part -0.1582452 magnetization
Broyden mixing:
rms(total) = 0.78042E-01 rms(broyden)= 0.77685E-01
rms(prec ) = 0.11123E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7816
2.1572 2.1572 1.4050 0.9080 0.6116 0.6116 0.3889 0.3889 0.4414 0.4694
0.2208 0.2208 0.1796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1162.24543146
-Hartree energ DENC = -2894.57731289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.60371646
PAW double counting = 3402.08879828 -3302.53820619
entropy T*S EENTRO = -0.04629767
eigenvalues EBANDS = -611.36398001
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.94185911 eV
energy without entropy = -85.89556144 energy(sigma->0) = -85.92642656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.4012519E-02 (-0.7934222E-03)
number of electron 63.9999971 magnetization
augmentation part -0.1526795 magnetization
Broyden mixing:
rms(total) = 0.58607E-01 rms(broyden)= 0.58506E-01
rms(prec ) = 0.84744E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8088
2.3915 2.3915 1.4369 1.1237 0.5882 0.5882 0.5702 0.3827 0.3827 0.4235
0.4235 0.2207 0.2207 0.1797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1162.24543146
-Hartree energ DENC = -2895.48385215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.62724923
PAW double counting = 3394.88953644 -3295.33433829
entropy T*S EENTRO = -0.06139674
eigenvalues EBANDS = -610.47449301
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.94587163 eV
energy without entropy = -85.88447489 energy(sigma->0) = -85.92540605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2917698E-02 (-0.9802311E-03)
number of electron 63.9999970 magnetization
augmentation part -0.1417090 magnetization
Broyden mixing:
rms(total) = 0.31755E-01 rms(broyden)= 0.31670E-01
rms(prec ) = 0.49288E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8581
3.0076 2.3720 1.4049 1.4049 0.5876 0.5876 0.6566 0.6566 0.3845 0.3845
0.4016 0.4016 0.2207 0.2207 0.1797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1162.24543146
-Hartree energ DENC = -2896.04741223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.63290383
PAW double counting = 3391.90461360 -3292.34640834
entropy T*S EENTRO = -0.04476088
eigenvalues EBANDS = -609.93914820
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.94878933 eV
energy without entropy = -85.90402845 energy(sigma->0) = -85.93386904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2191771E-02 (-0.1534543E-03)
number of electron 63.9999971 magnetization
augmentation part -0.1460813 magnetization
Broyden mixing:
rms(total) = 0.11852E-01 rms(broyden)= 0.11797E-01
rms(prec ) = 0.18878E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8907
3.1652 2.4871 1.6736 1.2865 1.0566 0.5877 0.5877 0.6038 0.6038 0.3841
0.3841 0.4046 0.4046 0.2207 0.2207 0.1797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1162.24543146
-Hartree energ DENC = -2896.66182076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.64714756
PAW double counting = 3389.55674119 -3289.99667272
entropy T*S EENTRO = -0.04890655
eigenvalues EBANDS = -609.33889272
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.95098110 eV
energy without entropy = -85.90207455 energy(sigma->0) = -85.93467892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.2443262E-02 (-0.8489235E-04)
number of electron 63.9999971 magnetization
augmentation part -0.1510052 magnetization
Broyden mixing:
rms(total) = 0.16412E-01 rms(broyden)= 0.16376E-01
rms(prec ) = 0.23221E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9510
3.7323 2.4521 1.7259 1.7259 1.2377 0.7328 0.5850 0.5850 0.6608 0.5251
0.3839 0.3839 0.4078 0.4078 0.2207 0.2207 0.1797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1162.24543146
-Hartree energ DENC = -2897.09823965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.65576524
PAW double counting = 3389.74455128 -3290.18431215
entropy T*S EENTRO = -0.05004873
eigenvalues EBANDS = -608.91256325
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.95342436 eV
energy without entropy = -85.90337564 energy(sigma->0) = -85.93674145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2001278E-02 (-0.5336946E-04)
number of electron 63.9999971 magnetization
augmentation part -0.1471888 magnetization
Broyden mixing:
rms(total) = 0.10055E-01 rms(broyden)= 0.99915E-02
rms(prec ) = 0.14153E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9918
4.4147 2.6189 2.0726 1.4651 1.2460 0.9173 0.5844 0.5844 0.6301 0.6301
0.4888 0.3840 0.3840 0.4059 0.4059 0.2207 0.2207 0.1797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1162.24543146
-Hartree energ DENC = -2897.36957953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.65496320
PAW double counting = 3389.74101101 -3290.17959734
entropy T*S EENTRO = -0.05155857
eigenvalues EBANDS = -608.64208730
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.95542564 eV
energy without entropy = -85.90386707 energy(sigma->0) = -85.93823945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.7809219E-03 (-0.1599539E-04)
number of electron 63.9999971 magnetization
augmentation part -0.1493467 magnetization
Broyden mixing:
rms(total) = 0.96504E-02 rms(broyden)= 0.96104E-02
rms(prec ) = 0.13506E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0228
4.8918 2.6134 2.1674 1.6079 1.3187 1.1078 0.6999 0.6999 0.5830 0.5830
0.1797 0.2207 0.2207 0.3840 0.3840 0.5225 0.4057 0.4057 0.4376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1162.24543146
-Hartree energ DENC = -2897.50620884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.65569390
PAW double counting = 3390.16796356 -3290.60649267
entropy T*S EENTRO = -0.05109792
eigenvalues EBANDS = -608.50748749
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.95620656 eV
energy without entropy = -85.90510864 energy(sigma->0) = -85.93917392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.5646148E-03 (-0.1331418E-04)
number of electron 63.9999971 magnetization
augmentation part -0.1473897 magnetization
Broyden mixing:
rms(total) = 0.97918E-02 rms(broyden)= 0.97578E-02
rms(prec ) = 0.13791E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0914
5.7364 2.7032 2.4820 1.5764 1.3577 1.3577 0.9391 0.7027 0.7027 0.5851
0.5851 0.1797 0.2207 0.2207 0.5097 0.3840 0.3840 0.4098 0.4098 0.3821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1162.24543146
-Hartree energ DENC = -2897.56405717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.65462776
PAW double counting = 3390.19722876 -3290.63541037
entropy T*S EENTRO = -0.05205358
eigenvalues EBANDS = -608.44852947
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.95677118 eV
energy without entropy = -85.90471760 energy(sigma->0) = -85.93941999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.4655999E-03 (-0.6938529E-05)
number of electron 63.9999971 magnetization
augmentation part -0.1479645 magnetization
Broyden mixing:
rms(total) = 0.12896E-02 rms(broyden)= 0.12654E-02
rms(prec ) = 0.18839E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1449
6.3582 3.0625 2.4209 1.9309 1.4456 1.2408 1.1507 0.8249 0.5849 0.5849
0.6743 0.6743 0.1797 0.2207 0.2207 0.3840 0.3840 0.4969 0.4103 0.4103
0.3830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1162.24543146
-Hartree energ DENC = -2897.62604794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.65425833
PAW double counting = 3390.85558037 -3291.29402135
entropy T*S EENTRO = -0.05141855
eigenvalues EBANDS = -608.38701053
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.95723678 eV
energy without entropy = -85.90581823 energy(sigma->0) = -85.94009726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.3111170E-03 (-0.3486249E-05)
number of electron 63.9999971 magnetization
augmentation part -0.1476298 magnetization
Broyden mixing:
rms(total) = 0.28166E-02 rms(broyden)= 0.28150E-02
rms(prec ) = 0.42328E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1737
6.5122 3.3487 2.2982 2.2290 1.5114 1.5114 0.9924 0.9924 0.8906 0.5849
0.5849 0.6411 0.6411 0.1797 0.2207 0.2207 0.3840 0.3840 0.4920 0.4100
0.4100 0.3817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1162.24543146
-Hartree energ DENC = -2897.66248601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.65393234
PAW double counting = 3390.86381356 -3291.30240894
entropy T*S EENTRO = -0.05064810
eigenvalues EBANDS = -608.35117364
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.95754790 eV
energy without entropy = -85.90689980 energy(sigma->0) = -85.94066520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 329
total energy-change (2. order) :-0.1486906E-03 (-0.3147175E-05)
number of electron 63.9999971 magnetization
augmentation part -0.1485847 magnetization
Broyden mixing:
rms(total) = 0.21402E-02 rms(broyden)= 0.21274E-02
rms(prec ) = 0.30795E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2370
7.0819 3.8286 2.6577 2.2610 1.6211 1.6211 1.1467 1.1467 0.7790 0.7790
0.5849 0.5849 0.6380 0.6380 0.1797 0.2207 0.2207 0.3840 0.3840 0.4943
0.4098 0.4098 0.3808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1162.24543146
-Hartree energ DENC = -2897.69050629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.65445586
PAW double counting = 3390.78758255 -3291.22624353
entropy T*S EENTRO = -0.05146238
eigenvalues EBANDS = -608.32294568
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.95769659 eV
energy without entropy = -85.90623420 energy(sigma->0) = -85.94054246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.9216958E-04 (-0.7273088E-06)
number of electron 63.9999971 magnetization
augmentation part -0.1484150 magnetization
Broyden mixing:
rms(total) = 0.10106E-02 rms(broyden)= 0.10102E-02
rms(prec ) = 0.14949E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2714
7.2720 4.3021 2.5024 2.5024 1.7777 1.5849 1.2846 1.2846 0.9049 0.9049
0.5849 0.5849 0.6564 0.6564 0.6276 0.1797 0.2207 0.2207 0.3840 0.3840
0.4934 0.4098 0.4098 0.3809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1162.24543146
-Hartree energ DENC = -2897.70182818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.65437164
PAW double counting = 3390.71779359 -3291.15641863
entropy T*S EENTRO = -0.05134260
eigenvalues EBANDS = -608.31178747
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.95778876 eV
energy without entropy = -85.90644615 energy(sigma->0) = -85.94067456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.4584337E-04 (-0.4607486E-06)
number of electron 63.9999971 magnetization
augmentation part -0.1481714 magnetization
Broyden mixing:
rms(total) = 0.57544E-03 rms(broyden)= 0.57414E-03
rms(prec ) = 0.78960E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3322
7.6755 4.7934 2.7005 2.7005 2.0335 1.5394 1.5394 1.1946 1.0771 1.0771
0.5849 0.5849 0.7631 0.6573 0.6573 0.6450 0.1797 0.2207 0.2207 0.3840
0.3840 0.4931 0.4098 0.4098 0.3809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1162.24543146
-Hartree energ DENC = -2897.70128482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.65409187
PAW double counting = 3390.65225651 -3291.09079982
entropy T*S EENTRO = -0.05126284
eigenvalues EBANDS = -608.31225840
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.95783460 eV
energy without entropy = -85.90657176 energy(sigma->0) = -85.94074699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.2805356E-04 (-0.2744481E-06)
number of electron 63.9999971 magnetization
augmentation part -0.1480346 magnetization
Broyden mixing:
rms(total) = 0.59614E-03 rms(broyden)= 0.59186E-03
rms(prec ) = 0.85030E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3613
7.8767 5.1070 3.1460 2.5907 1.9495 1.6706 1.4228 1.4228 1.2393 0.9806
0.9806 0.8048 0.5849 0.5849 0.6586 0.6586 0.6339 0.1797 0.2207 0.2207
0.3840 0.3840 0.4932 0.4098 0.4098 0.3809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1162.24543146
-Hartree energ DENC = -2897.70284554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.65399891
PAW double counting = 3390.60921435 -3291.04774797
entropy T*S EENTRO = -0.05119848
eigenvalues EBANDS = -608.31070683
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.95786265 eV
energy without entropy = -85.90666418 energy(sigma->0) = -85.94079649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.8899133E-05 (-0.1475920E-06)
number of electron 63.9999971 magnetization
augmentation part -0.1480346 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1162.24543146
-Hartree energ DENC = -2897.70620360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.65411543
PAW double counting = 3390.60095400 -3291.03950811
entropy T*S EENTRO = -0.05127269
eigenvalues EBANDS = -608.30737948
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.95787155 eV
energy without entropy = -85.90659886 energy(sigma->0) = -85.94078066
--------------------------------------------------------------------------------------------------------
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 -73.0799 2 -72.9192 3 -73.4779 4 -96.0149 5 -93.8307
6 -94.2445 7 -95.4946 8 -95.2494 9 -92.9860 10 -79.6730
11 -39.7927 12 -41.0330 13 -40.8244 14 -44.3266 15 -41.1059
16 -40.0638 17 -39.9738 18 -41.9961 19 -39.9777 20 -41.5313
21 -40.4331 22 -42.3045 23 -43.4777 24 -41.7980 25 -38.8506
26 -40.7739 27 -39.1000 28 -40.8023 29 -46.5192
E-fermi : -4.6207 XC(G=0): -2.3012 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.8955 2.00000
2 -18.9297 2.00000
3 -17.5412 2.00000
4 -16.4728 2.00000
5 -16.2411 2.00000
6 -13.6925 2.00000
7 -12.5831 2.00000
8 -12.4281 2.00000
9 -11.6965 2.00000
10 -11.5294 2.00000
11 -11.3627 2.00000
12 -9.6195 2.00000
13 -8.9806 2.00000
14 -8.5166 2.00000
15 -8.3297 2.00000
16 -8.2116 2.00000
17 -7.7788 2.00000
18 -7.4432 2.00000
19 -7.2145 2.00000
20 -6.9406 2.00000
21 -6.8132 2.00000
22 -6.6039 2.00000
23 -6.3476 2.00000
24 -6.2641 2.00000
25 -5.7990 2.00000
26 -5.6859 2.00000
27 -5.6435 2.00000
28 -5.2971 2.00002
29 -5.0655 2.00727
30 -4.8647 2.07091
31 -4.7082 1.66755
32 -4.6725 1.42244
33 -4.5891 0.73604
34 -4.4780 0.07094
35 -4.4726 0.05355
36 -4.3427 -0.06427
37 -4.1540 -0.00471
38 -3.6251 -0.00000
39 -3.3056 -0.00000
40 -2.8628 -0.00000
41 -2.7357 -0.00000
42 -2.3497 -0.00000
43 -1.7942 -0.00000
44 -1.5107 -0.00000
45 -1.3149 -0.00000
46 -0.7518 -0.00000
47 -0.6500 -0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -20.8954 2.00000
2 -18.9297 2.00000
3 -17.5412 2.00000
4 -16.4728 2.00000
5 -16.2411 2.00000
6 -13.6924 2.00000
7 -12.5831 2.00000
8 -12.4280 2.00000
9 -11.6964 2.00000
10 -11.5297 2.00000
11 -11.3625 2.00000
12 -9.6196 2.00000
13 -8.9802 2.00000
14 -8.5166 2.00000
15 -8.3296 2.00000
16 -8.2115 2.00000
17 -7.7784 2.00000
18 -7.4425 2.00000
19 -7.2145 2.00000
20 -6.9415 2.00000
21 -6.8132 2.00000
22 -6.6039 2.00000
23 -6.3475 2.00000
24 -6.2635 2.00000
25 -5.7990 2.00000
26 -5.6859 2.00000
27 -5.6434 2.00000
28 -5.2968 2.00002
29 -5.0596 2.00812
30 -4.8408 2.06531
31 -4.7594 1.91504
32 -4.6710 1.41131
33 -4.5734 0.61216
34 -4.4771 0.06787
35 -4.4655 0.03276
36 -4.3436 -0.06457
37 -4.1563 -0.00495
38 -3.6242 -0.00000
39 -3.3125 -0.00000
40 -2.8602 -0.00000
41 -2.7339 -0.00000
42 -2.3409 -0.00000
43 -1.8041 -0.00000
44 -1.5072 -0.00000
45 -1.3084 -0.00000
46 -0.7527 -0.00000
47 -0.6418 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -20.8953 2.00000
2 -18.9297 2.00000
3 -17.5411 2.00000
4 -16.4728 2.00000
5 -16.2411 2.00000
6 -13.6924 2.00000
7 -12.5830 2.00000
8 -12.4281 2.00000
9 -11.6964 2.00000
10 -11.5294 2.00000
11 -11.3627 2.00000
12 -9.6194 2.00000
13 -8.9805 2.00000
14 -8.5165 2.00000
15 -8.3296 2.00000
16 -8.2115 2.00000
17 -7.7787 2.00000
18 -7.4429 2.00000
19 -7.2143 2.00000
20 -6.9405 2.00000
21 -6.8132 2.00000
22 -6.6038 2.00000
23 -6.3476 2.00000
24 -6.2638 2.00000
25 -5.7986 2.00000
26 -5.6869 2.00000
27 -5.6425 2.00000
28 -5.2971 2.00002
29 -5.0656 2.00725
30 -4.8646 2.07091
31 -4.7077 1.66440
32 -4.6724 1.42172
33 -4.5893 0.73751
34 -4.4778 0.07021
35 -4.4725 0.05312
36 -4.3400 -0.06330
37 -4.1538 -0.00470
38 -3.6260 -0.00000
39 -3.3055 -0.00000
40 -2.8654 -0.00000
41 -2.7360 -0.00000
42 -2.3488 -0.00000
43 -1.7962 -0.00000
44 -1.5098 -0.00000
45 -1.3128 -0.00000
46 -0.7517 -0.00000
47 -0.6375 -0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -20.8953 2.00000
2 -18.9297 2.00000
3 -17.5411 2.00000
4 -16.4728 2.00000
5 -16.2411 2.00000
6 -13.6924 2.00000
7 -12.5831 2.00000
8 -12.4280 2.00000
9 -11.6963 2.00000
10 -11.5296 2.00000
11 -11.3625 2.00000
12 -9.6195 2.00000
13 -8.9803 2.00000
14 -8.5166 2.00000
15 -8.3293 2.00000
16 -8.2114 2.00000
17 -7.7784 2.00000
18 -7.4424 2.00000
19 -7.2143 2.00000
20 -6.9415 2.00000
21 -6.8131 2.00000
22 -6.6039 2.00000
23 -6.3475 2.00000
24 -6.2633 2.00000
25 -5.7988 2.00000
26 -5.6868 2.00000
27 -5.6427 2.00000
28 -5.2967 2.00002
29 -5.0598 2.00808
30 -4.8405 2.06518
31 -4.7593 1.91478
32 -4.6709 1.41074
33 -4.5729 0.60830
34 -4.4769 0.06734
35 -4.4660 0.03420
36 -4.3410 -0.06364
37 -4.1561 -0.00492
38 -3.6251 -0.00000
39 -3.3126 -0.00000
40 -2.8625 -0.00000
41 -2.7340 -0.00000
42 -2.3406 -0.00000
43 -1.8029 -0.00000
44 -1.5079 -0.00000
45 -1.3068 -0.00000
46 -0.7520 -0.00000
47 -0.6296 -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
13.842 16.621 0.001 0.000 0.002 0.002 0.004 0.002
16.621 19.959 0.001 0.001 0.002 0.003 0.004 0.002
0.001 0.001 -7.261 0.006 -0.011 -10.051 0.008 -0.017
0.000 0.001 0.006 -7.224 0.006 0.008 -9.995 0.009
0.002 0.002 -0.011 0.006 -7.259 -0.017 0.009 -10.048
0.002 0.003 -10.051 0.008 -0.017 -13.264 0.013 -0.026
0.004 0.004 0.008 -9.995 0.009 0.013 -13.178 0.014
0.002 0.002 -0.017 0.009 -10.048 -0.026 0.014 -13.259
total augmentation occupancy for first ion, spin component: 1
3.867 -1.146 -0.184 -0.237 -0.114 0.043 0.052 0.059
-1.146 0.508 0.151 0.249 0.010 -0.023 -0.038 -0.032
-0.184 0.151 1.351 0.061 -0.187 -0.155 -0.002 0.022
-0.237 0.249 0.061 1.600 0.156 -0.002 -0.110 -0.028
-0.114 0.010 -0.187 0.156 1.541 0.023 -0.028 -0.202
0.043 -0.023 -0.155 -0.002 0.023 0.020 -0.000 -0.004
0.052 -0.038 -0.002 -0.110 -0.028 -0.000 0.010 0.006
0.059 -0.032 0.022 -0.028 -0.202 -0.004 0.006 0.031
------------------------ 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 335.08547 681.51226 145.64555 219.68292 186.74677 -97.37404
Hartree 859.28077 1267.30451 771.11831 142.75953 176.10898 -55.67937
E(xc) -211.41217 -212.27305 -213.13290 0.14109 0.51377 -0.17096
Local -1826.89097 -2591.18582 -1565.76286 -358.08412 -369.22409 154.02914
n-local 128.88966 135.14724 151.97181 6.38797 -10.81598 -4.09754
augment -26.34691 -26.05046 -26.81955 -1.13620 0.87573 0.33866
Kinetic 711.77807 713.94107 720.30017 -13.11767 5.93940 4.06026
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -24.1467805 -26.1349658 -11.2101920 -3.3664818 -9.8554138 1.1061613
in kB -17.9108446 -19.3855785 -8.3151460 -2.4970837 -7.3102410 0.8204937
external PRESSURE = -15.2038564 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
-----------------------------------------------------------------------------------------------
-.115E+03 -.370E+02 -.501E+02 0.112E+03 0.399E+02 0.574E+02 0.454E+01 -.360E+01 -.864E+01 0.255E-03 -.817E-03 -.110E-02
0.101E+03 0.578E+01 0.295E+02 -.968E+02 -.802E+01 -.450E+02 -.322E+01 0.338E+01 0.170E+02 -.212E-03 -.381E-03 -.319E-03
0.460E+02 0.783E+02 -.110E+01 -.451E+02 -.829E+02 0.101E+02 -.122E+01 0.691E+01 -.128E+02 0.745E-04 -.273E-03 -.687E-03
-.259E+02 -.487E+02 -.347E+02 0.294E+02 0.494E+02 0.330E+02 -.486E+01 -.106E+01 0.271E+01 -.405E-03 0.257E-03 -.588E-03
-.373E+02 -.151E+02 0.346E+02 0.405E+02 0.153E+02 -.331E+02 0.253E+01 0.123E+00 -.389E+01 -.647E-03 -.313E-03 -.129E-02
-.741E+02 0.488E+02 -.775E+00 0.756E+02 -.511E+02 0.206E+01 -.610E+01 0.316E+01 -.601E+01 0.284E-03 -.408E-03 -.304E-03
0.131E+02 0.481E+02 0.770E+02 -.128E+02 -.532E+02 -.697E+02 0.478E+01 0.187E+02 -.247E+02 -.324E-03 -.892E-03 -.929E-04
0.128E+02 -.897E+02 -.772E+02 -.186E+02 0.894E+02 0.744E+02 0.105E+01 -.146E+01 0.238E+01 -.879E-03 -.489E-03 -.798E-03
0.102E+03 0.359E+02 -.627E+02 -.104E+03 -.347E+02 0.698E+02 -.304E+01 -.251E+01 -.885E+01 -.114E-03 -.250E-03 -.967E-04
0.633E+01 -.341E+02 0.173E+03 -.711E+01 0.381E+02 -.178E+03 0.164E+00 -.623E+01 0.774E+01 -.288E-03 0.579E-04 -.109E-05
0.529E+01 -.672E+01 -.153E+02 -.433E+01 0.673E+01 0.140E+02 0.324E+00 -.590E-02 -.423E+00 -.423E-03 -.119E-04 0.484E-03
-.297E+02 -.260E+02 0.358E+01 0.282E+02 0.240E+02 -.317E+01 -.362E+00 -.467E+00 0.108E+00 0.155E-03 -.239E-04 -.247E-03
-.135E+02 -.405E+02 0.111E+02 0.138E+02 0.434E+02 -.114E+02 -.877E+00 -.261E+01 0.207E+00 -.153E-03 0.882E-04 -.709E-03
-.180E+02 0.188E+02 -.254E+02 0.212E+02 -.198E+02 0.242E+02 -.150E+01 0.111E+01 -.270E+00 -.159E-03 -.204E-03 -.139E-03
-.363E+02 0.381E+01 0.210E+02 0.351E+02 -.375E+01 -.212E+02 -.326E+00 0.622E+00 0.115E+01 -.185E-03 -.991E-05 -.229E-03
-.214E+02 0.899E+01 0.246E+02 0.214E+02 -.868E+01 -.237E+02 -.574E+00 0.267E+00 0.171E+01 0.119E-04 -.679E-04 -.132E-03
-.232E+00 0.291E+02 -.543E+00 0.968E+00 -.287E+02 0.100E+01 0.134E+01 0.108E+01 0.356E+00 -.435E-04 -.570E-04 -.151E-03
-.280E+02 0.891E+01 -.268E+02 0.314E+02 -.942E+01 0.312E+02 -.224E+01 0.255E+00 -.296E+01 0.126E-03 -.553E-04 0.240E-04
-.460E+01 -.101E+02 0.116E+02 0.457E+01 0.101E+02 -.112E+02 0.170E-01 -.244E-01 0.973E-01 -.113E-03 0.765E-04 -.262E-03
0.294E+02 -.161E+02 0.234E+02 -.288E+02 0.156E+02 -.226E+02 0.760E-01 -.841E-01 0.156E+00 0.109E-03 0.146E-04 -.421E-04
-.211E+02 0.188E+02 0.200E+02 0.200E+02 -.190E+02 -.194E+02 -.294E+00 -.798E-01 0.258E+00 -.883E-04 -.665E-04 0.183E-04
0.884E+01 -.303E+02 0.244E+02 -.882E+01 0.308E+02 -.270E+02 0.444E+00 -.303E+00 0.272E+01 -.113E-03 0.369E-04 -.314E-03
-.377E+01 0.205E+02 -.440E+02 0.596E+00 -.220E+02 0.483E+02 0.492E+00 0.194E+01 -.218E+01 -.174E-03 -.173E-03 -.750E-04
0.163E+02 -.321E+02 -.220E+02 -.162E+02 0.329E+02 0.226E+02 0.883E+00 -.194E+01 -.120E+01 -.399E-03 -.904E-04 -.105E-03
0.345E+02 -.138E+02 -.140E+02 -.347E+02 0.142E+02 0.132E+02 0.152E+01 -.806E+00 -.691E+00 0.366E-04 -.568E-04 0.284E-04
0.902E+01 -.293E-01 -.439E+02 -.703E+01 0.785E+00 0.503E+02 -.786E-01 -.505E+00 -.367E+01 -.839E-04 -.425E-04 -.384E-04
0.263E+02 0.250E+02 -.103E+02 -.256E+02 -.247E+02 0.978E+01 0.107E+01 0.140E+01 -.242E+00 0.112E-04 -.665E-04 -.200E-04
0.177E+02 0.450E+01 0.362E+02 -.171E+02 -.534E+01 -.339E+02 0.338E+00 -.194E+00 0.112E+01 0.135E-03 -.296E-03 0.526E-03
0.314E+01 0.239E+02 -.173E+02 -.778E+01 -.392E+02 0.379E+02 0.137E+01 0.397E+01 -.480E+01 -.184E-03 -.427E-03 -.133E-03
-----------------------------------------------------------------------------------------------
0.374E+01 -.211E+02 0.437E+02 0.178E-14 0.568E-13 0.426E-13 -.375E+01 0.211E+02 -.437E+02 -.379E-02 -.494E-02 -.680E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.95100 6.04066 6.79139 1.854967 -0.713939 -1.338141
12.71242 5.19616 6.33469 1.095486 1.136740 1.466539
12.74107 0.64501 5.05328 -0.376414 2.247793 -3.812101
1.38285 9.56691 8.10082 -1.317585 -0.364689 1.041000
1.12743 6.03591 5.90996 5.762904 0.351624 -2.346716
4.21277 4.20738 6.63403 -4.623411 0.880805 -4.733325
13.82254 3.24727 4.52323 5.133635 13.576869 -17.392960
14.05782 6.44643 7.04658 -4.675302 -1.747202 -0.392403
11.64521 4.73346 7.69344 -4.611154 -1.282169 -1.727920
14.61333 5.15926 3.48923 -0.625238 -2.295252 2.406827
14.71885 9.52873 10.08892 1.289978 0.006463 -1.689272
4.10800 7.55361 6.42137 -1.858466 -2.466892 0.516278
1.46094 7.51921 5.83025 -0.612920 0.297040 -0.071563
0.48892 5.33345 7.24811 1.679643 0.126682 -1.481954
1.16235 5.23583 4.25231 -1.507339 0.682800 0.884188
4.87811 3.97202 4.98224 -0.640813 0.585374 2.652415
2.83599 3.06598 6.39701 2.072710 1.515323 0.813772
5.06020 4.09304 7.73767 1.168462 -0.250387 1.449421
0.67516 9.62712 4.12310 -0.011004 -0.030324 0.454643
12.24694 6.05866 4.23677 0.773732 -0.676867 0.958831
1.10441 3.17197 3.25185 -1.412459 -0.283580 0.838734
14.30358 6.61211 5.51055 0.467948 0.171065 0.187380
14.81612 5.23220 7.83962 -2.678933 0.469498 2.128315
13.54581 7.77276 7.85213 0.955672 -1.146199 -0.603345
10.22702 5.59483 8.16247 1.336303 -0.402998 -1.429190
11.84833 4.91422 9.03281 1.906832 0.251061 2.720453
10.67011 3.24671 7.82257 1.808909 1.745064 -0.766336
12.42750 1.21166 3.54716 0.907244 -1.039346 3.450820
13.62173 2.61304 5.36347 -3.263388 -11.344357 15.815610
-----------------------------------------------------------------------------------
total drift: -0.014245 0.000438 -0.008492
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -85.9578715517 eV
energy without entropy= -85.9065988642 energy(sigma->0) = -85.94078066
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.064 1.751 0.003 2.817
2 1.042 1.887 0.006 2.935
3 1.124 1.608 0.001 2.733
4 0.955 0.435 0.002 1.392
5 0.759 0.830 0.113 1.702
6 0.704 0.800 0.071 1.575
7 0.835 0.769 0.095 1.699
8 0.706 0.811 0.152 1.669
9 0.681 0.933 0.135 1.748
10 1.326 2.554 0.001 3.881
11 0.103 0.000 0.000 0.103
12 0.094 0.000 0.000 0.094
13 0.140 0.001 0.000 0.141
14 0.140 0.002 0.000 0.143
15 0.104 0.001 0.000 0.104
16 0.120 0.000 0.000 0.121
17 0.122 0.000 0.000 0.122
18 0.157 0.001 0.000 0.158
19 0.100 0.000 0.000 0.100
20 0.087 0.000 0.000 0.087
21 0.098 0.000 0.000 0.098
22 0.134 0.001 0.000 0.135
23 0.149 0.001 0.000 0.150
24 0.127 0.001 0.000 0.127
25 0.129 0.000 0.000 0.130
26 0.162 0.001 0.000 0.163
27 0.123 0.000 0.000 0.123
28 0.099 0.000 0.000 0.100
29 0.215 0.002 0.000 0.217
--------------------------------------------------
tot 11.60 12.39 0.58 24.57
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): 29.032
User time (sec): 27.537
System time (sec): 1.495
Elapsed time (sec): 29.153
Maximum memory used (kb): 1219232.
Average memory used (kb): N/A
Minor page faults: 180610
Major page faults: 0
Voluntary context switches: 408