./iterations/neb1_max2_image01_iter70_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 23:04:33
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 0.195 0.504 0.566- 5 2.02 6 2.23
2 0.850 0.432 0.526- 9 1.79 8 1.98
3 0.859 0.042 0.421-
4 0.084 0.802 0.682-
5 0.074 0.504 0.493- 13 1.52 14 1.65 1 2.02 8 2.35
6 0.279 0.352 0.553- 18 1.40 1 2.23
7 0.928 0.266 0.376- 29 1.11
8 0.939 0.536 0.587- 22 1.57 24 1.64 23 1.64 2 1.98 5 2.35
9 0.779 0.393 0.641- 26 1.37 2 1.79
10 0.956 0.454 0.289-
11 0.976 0.796 0.845-
12 0.270 0.631 0.532-
13 0.096 0.628 0.486- 5 1.52
14 0.030 0.445 0.604- 5 1.65
15 0.076 0.437 0.354-
16 0.323 0.332 0.415-
17 0.187 0.256 0.533-
18 0.336 0.342 0.645- 6 1.40
19 0.037 0.807 0.342-
20 0.818 0.502 0.354-
21 0.081 0.263 0.269-
22 0.955 0.550 0.459- 8 1.57
23 0.990 0.435 0.653- 8 1.64
24 0.905 0.647 0.655- 8 1.64
25 0.684 0.465 0.680-
26 0.791 0.408 0.753- 9 1.37
27 0.713 0.269 0.652-
28 0.834 0.095 0.294-
29 0.920 0.207 0.447- 7 1.11
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)
0.194567110 0.504204020 0.565950380
0.849592680 0.431517640 0.526266130
0.858903850 0.042374520 0.421140400
0.084085690 0.802102600 0.681574210
0.073727220 0.504068180 0.492501670
0.279194050 0.352220180 0.553365360
0.928167620 0.266314280 0.375795430
0.938766880 0.536367770 0.587195140
0.778757150 0.393233370 0.640505300
0.955822980 0.454289100 0.289195410
0.975873780 0.795504890 0.845336200
0.270476110 0.631472610 0.532432840
0.095946410 0.627573730 0.485675700
0.030295280 0.445312340 0.604411050
0.075643770 0.437034950 0.353807820
0.323151130 0.331784470 0.415060060
0.187376170 0.256083310 0.533485000
0.336085300 0.341851990 0.645183220
0.037175620 0.807249560 0.341844360
0.818379690 0.502219410 0.353713190
0.080576970 0.262599170 0.269461370
0.955164780 0.550319780 0.459055620
0.989743170 0.435035960 0.653481520
0.904831930 0.647152030 0.654576120
0.684173730 0.464874090 0.680228970
0.791230230 0.408376160 0.752747280
0.712765400 0.269418970 0.652061790
0.834366050 0.094933120 0.293751160
0.919594870 0.207453830 0.446616150
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)
0.19456711 0.50420402 0.56595038
0.84959268 0.43151764 0.52626613
0.85890385 0.04237452 0.42114040
0.08408569 0.80210260 0.68157421
0.07372722 0.50406818 0.49250167
0.27919405 0.35222018 0.55336536
0.92816762 0.26631428 0.37579543
0.93876688 0.53636777 0.58719514
0.77875715 0.39323337 0.64050530
0.95582298 0.45428910 0.28919541
0.97587378 0.79550489 0.84533620
0.27047611 0.63147261 0.53243284
0.09594641 0.62757373 0.48567570
0.03029528 0.44531234 0.60441105
0.07564377 0.43703495 0.35380782
0.32315113 0.33178447 0.41506006
0.18737617 0.25608331 0.53348500
0.33608530 0.34185199 0.64518322
0.03717562 0.80724956 0.34184436
0.81837969 0.50221941 0.35371319
0.08057697 0.26259917 0.26946137
0.95516478 0.55031978 0.45905562
0.98974317 0.43503596 0.65348152
0.90483193 0.64715203 0.65457612
0.68417373 0.46487409 0.68022897
0.79123023 0.40837616 0.75274728
0.71276540 0.26941897 0.65206179
0.83436605 0.09493312 0.29375116
0.91959487 0.20745383 0.44661615
position of ions in cartesian coordinates (Angst):
2.91850665 6.05044824 6.79140456
12.74389020 5.17821168 6.31519356
12.88355775 0.50849424 5.05368480
1.26128535 9.62523120 8.17889052
1.10590830 6.04881816 5.91002004
4.18791075 4.22664216 6.64038432
13.92251430 3.19577136 4.50954516
14.08150320 6.43641324 7.04634168
11.68135725 4.71880044 7.68606360
14.33734470 5.45146920 3.47034492
14.63810670 9.54605868 10.14403440
4.05714165 7.57767132 6.38919408
1.43919615 7.53088476 5.82810840
0.45442920 5.34374808 7.25293260
1.13465655 5.24441940 4.24569384
4.84726695 3.98141364 4.98072072
2.81064255 3.07299972 6.40182000
5.04127950 4.10222388 7.74219864
0.55763430 9.68699472 4.10213232
12.27569535 6.02663292 4.24455828
1.20865455 3.15119004 3.23353644
14.32747170 6.60383736 5.50866744
14.84614755 5.22043152 7.84177824
13.57247895 7.76582436 7.85491344
10.26260595 5.57848908 8.16274764
11.86845345 4.90051392 9.03296736
10.69148100 3.23302764 7.82474148
12.51549075 1.13919744 3.52501392
13.79392305 2.48944596 5.35939380
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39297
k-point 2 : 0.0000 0.5000 0.0000 plane waves: 39224
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 39224
k-point 4 : 0.0000 0.5000 0.5000 plane waves: 39160
maximum and minimum number of plane-waves per node : 39297 39160
maximum number of plane-waves: 39297
maximum index in each direction:
IXMAX= 24 IYMAX= 19 IZMAX= 19
IXMIN= -24 IYMIN= -20 IZMIN= -20
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 80 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 411355. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3188. kBytes
fftplans : 79712. kBytes
grid : 179635. kBytes
one-center: 89. kBytes
wavefun : 118731. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 39 NGZ = 39
(NGX =160 NGY =120 NGZ =120)
gives a total of 74529 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 64.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2430
Maximum index for augmentation-charges 4333 (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) : 0.3473966E+03 (-0.1502897E+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 = 1148.44163592
-Hartree energ DENC = -2780.78305074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 63.88866223
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.01518167
eigenvalues EBANDS = -270.80085455
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 347.39659273 eV
energy without entropy = 347.41177440 energy(sigma->0) = 347.40165329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.3327574E+03 (-0.3196333E+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 = 1148.44163592
-Hartree energ DENC = -2780.78305074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 63.88866223
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.00591583
eigenvalues EBANDS = -603.57936137
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 14.63918341 eV
energy without entropy = 14.63326758 energy(sigma->0) = 14.63721147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1022720E+03 (-0.9436342E+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 = 1148.44163592
-Hartree energ DENC = -2780.78305074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 63.88866223
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.00134248
eigenvalues EBANDS = -705.84411951
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.63283303 eV
energy without entropy = -87.63149056 energy(sigma->0) = -87.63238554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) :-0.1143420E+02 (-0.1050476E+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 = 1148.44163592
-Hartree energ DENC = -2780.78305074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 63.88866223
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.03896510
eigenvalues EBANDS = -717.31862470
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.06703064 eV
energy without entropy = -99.10599575 energy(sigma->0) = -99.08001901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.4493309E+00 (-0.4463148E+00)
number of electron 63.9999937 magnetization
augmentation part 0.7247265 magnetization
Broyden mixing:
rms(total) = 0.23196E+01 rms(broyden)= 0.23182E+01
rms(prec ) = 0.29071E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1148.44163592
-Hartree energ DENC = -2780.78305074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 63.88866223
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.04067929
eigenvalues EBANDS = -717.76966976
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.51636151 eV
energy without entropy = -99.55704081 energy(sigma->0) = -99.52992128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.9028441E+01 (-0.6112238E+01)
number of electron 64.0000001 magnetization
augmentation part -1.2290275 magnetization
Broyden mixing:
rms(total) = 0.34998E+01 rms(broyden)= 0.34976E+01
rms(prec ) = 0.45727E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3666
0.3666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1148.44163592
-Hartree energ DENC = -2900.25168548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.80589437
PAW double counting = 2345.22599303 -2246.00821242
entropy T*S EENTRO = 0.00710343
eigenvalues EBANDS = -613.41152267
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.54480238 eV
energy without entropy = -108.55190581 energy(sigma->0) = -108.54717019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) : 0.1553266E+02 (-0.1481558E+01)
number of electron 63.9999930 magnetization
augmentation part -0.1711394 magnetization
Broyden mixing:
rms(total) = 0.19873E+01 rms(broyden)= 0.19857E+01
rms(prec ) = 0.26218E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3444
0.3444 0.3444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1148.44163592
-Hartree energ DENC = -2846.95579933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.68686535
PAW double counting = 2465.21926588 -2365.58193505
entropy T*S EENTRO = 0.04569447
eigenvalues EBANDS = -649.51386116
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.01214249 eV
energy without entropy = -93.05783696 energy(sigma->0) = -93.02737398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 411
total energy-change (2. order) : 0.3325098E+01 (-0.5159865E+00)
number of electron 63.9999957 magnetization
augmentation part 0.0812462 magnetization
Broyden mixing:
rms(total) = 0.14130E+01 rms(broyden)= 0.14091E+01
rms(prec ) = 0.19233E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3953
0.6615 0.2622 0.2622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1148.44163592
-Hartree energ DENC = -2848.47506712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.88800396
PAW double counting = 2578.99875285 -2479.39210917
entropy T*S EENTRO = -0.08668696
eigenvalues EBANDS = -644.70756492
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.68704400 eV
energy without entropy = -89.60035704 energy(sigma->0) = -89.65814835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) : 0.2284147E+01 (-0.1112477E+01)
number of electron 63.9999938 magnetization
augmentation part -0.1009162 magnetization
Broyden mixing:
rms(total) = 0.11327E+01 rms(broyden)= 0.11296E+01
rms(prec ) = 0.15363E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6261
1.5364 0.4390 0.3370 0.1919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1148.44163592
-Hartree energ DENC = -2850.94033816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.38684669
PAW double counting = 2746.71825236 -2647.11319461
entropy T*S EENTRO = -0.05526611
eigenvalues EBANDS = -640.48682466
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.40289715 eV
energy without entropy = -87.34763104 energy(sigma->0) = -87.38447512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2167444E-01 (-0.2588132E+00)
number of electron 63.9999974 magnetization
augmentation part -0.3494241 magnetization
Broyden mixing:
rms(total) = 0.13174E+01 rms(broyden)= 0.13141E+01
rms(prec ) = 0.18100E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5968
1.6619 0.4778 0.3384 0.3384 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1148.44163592
-Hartree energ DENC = -2873.95429325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.76717841
PAW double counting = 3155.04574913 -3055.52612118
entropy T*S EENTRO = -0.09243691
eigenvalues EBANDS = -618.75227515
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.42457160 eV
energy without entropy = -87.33213468 energy(sigma->0) = -87.39375929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) : 0.1222585E+01 (-0.4058915E+00)
number of electron 63.9999967 magnetization
augmentation part -0.0201435 magnetization
Broyden mixing:
rms(total) = 0.77446E+00 rms(broyden)= 0.77301E+00
rms(prec ) = 0.10538E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6229
1.8517 0.4915 0.4915 0.3641 0.3641 0.1745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1148.44163592
-Hartree energ DENC = -2870.78457984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.76493695
PAW double counting = 3255.75375093 -3156.21575962
entropy T*S EENTRO = -0.02306468
eigenvalues EBANDS = -620.78489781
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.20198672 eV
energy without entropy = -86.17892204 energy(sigma->0) = -86.19429850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) : 0.2733713E+00 (-0.1158843E+00)
number of electron 63.9999958 magnetization
augmentation part -0.1314288 magnetization
Broyden mixing:
rms(total) = 0.43102E+00 rms(broyden)= 0.42841E+00
rms(prec ) = 0.60194E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5950
1.8921 0.5963 0.4314 0.4314 0.3200 0.3200 0.1743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1148.44163592
-Hartree energ DENC = -2875.12415510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.01922861
PAW double counting = 3338.18297020 -3238.62197174
entropy T*S EENTRO = -0.05656415
eigenvalues EBANDS = -616.41575060
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.92861542 eV
energy without entropy = -85.87205127 energy(sigma->0) = -85.90976070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.3743797E-02 (-0.2100133E+00)
number of electron 63.9999962 magnetization
augmentation part -0.0670375 magnetization
Broyden mixing:
rms(total) = 0.68079E+00 rms(broyden)= 0.67977E+00
rms(prec ) = 0.94034E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6018
1.8532 0.6542 0.6542 0.5417 0.3518 0.3518 0.1776 0.2300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1148.44163592
-Hartree energ DENC = -2877.52305229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.15985387
PAW double counting = 3373.32130650 -3273.76684542
entropy T*S EENTRO = -0.01608856
eigenvalues EBANDS = -614.18767307
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.92487163 eV
energy without entropy = -85.90878307 energy(sigma->0) = -85.91950877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) : 0.1566761E+00 (-0.6183038E-01)
number of electron 63.9999963 magnetization
augmentation part -0.2027766 magnetization
Broyden mixing:
rms(total) = 0.28052E+00 rms(broyden)= 0.27867E+00
rms(prec ) = 0.37052E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6247
1.7834 1.2776 0.5673 0.5673 0.3750 0.3750 0.1773 0.2652 0.2344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1148.44163592
-Hartree energ DENC = -2880.50091409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.24323442
PAW double counting = 3384.58291808 -3285.03932145
entropy T*S EENTRO = -0.05136809
eigenvalues EBANDS = -611.09037175
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.76819552 eV
energy without entropy = -85.71682743 energy(sigma->0) = -85.75107282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) : 0.1807852E-01 (-0.2282177E-01)
number of electron 63.9999953 magnetization
augmentation part -0.1434088 magnetization
Broyden mixing:
rms(total) = 0.19288E+00 rms(broyden)= 0.19191E+00
rms(prec ) = 0.26233E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6905
1.8888 1.8888 0.6030 0.6030 0.5536 0.3610 0.3610 0.1770 0.2345 0.2345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1148.44163592
-Hartree energ DENC = -2880.00273637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.19561723
PAW double counting = 3385.49728139 -3285.92814143
entropy T*S EENTRO = -0.08060323
eigenvalues EBANDS = -611.51916194
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.75011700 eV
energy without entropy = -85.66951377 energy(sigma->0) = -85.72324926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.4968180E-02 (-0.7667592E-02)
number of electron 63.9999956 magnetization
augmentation part -0.1609558 magnetization
Broyden mixing:
rms(total) = 0.12716E+00 rms(broyden)= 0.12703E+00
rms(prec ) = 0.17858E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6862
2.0462 1.6957 0.6910 0.6910 0.5254 0.5254 0.3620 0.3620 0.1770 0.2364
0.2364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1148.44163592
-Hartree energ DENC = -2881.97512068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.23100538
PAW double counting = 3390.88893620 -3291.31571737
entropy T*S EENTRO = -0.07983584
eigenvalues EBANDS = -609.58204386
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.74514882 eV
energy without entropy = -85.66531298 energy(sigma->0) = -85.71853687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.3716269E-02 (-0.3593515E-02)
number of electron 63.9999957 magnetization
augmentation part -0.1370800 magnetization
Broyden mixing:
rms(total) = 0.84051E-01 rms(broyden)= 0.83500E-01
rms(prec ) = 0.11251E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7248
2.2331 1.9269 0.8898 0.6671 0.6671 0.4689 0.4689 0.3660 0.3660 0.1770
0.2333 0.2333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1148.44163592
-Hartree energ DENC = -2882.37127168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.25568957
PAW double counting = 3392.21089720 -3292.63246571
entropy T*S EENTRO = -0.07929616
eigenvalues EBANDS = -609.21261312
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.74143255 eV
energy without entropy = -85.66213639 energy(sigma->0) = -85.71500050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 468
total energy-change (2. order) :-0.1004749E-01 (-0.2917590E-02)
number of electron 63.9999956 magnetization
augmentation part -0.1689020 magnetization
Broyden mixing:
rms(total) = 0.14683E+00 rms(broyden)= 0.14648E+00
rms(prec ) = 0.20293E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7441
2.3850 1.8406 1.2612 0.6249 0.6249 0.6946 0.3637 0.3637 0.4348 0.4348
0.1770 0.2340 0.2340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1148.44163592
-Hartree energ DENC = -2883.83437951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.29450937
PAW double counting = 3388.34869439 -3288.76988919
entropy T*S EENTRO = -0.08126286
eigenvalues EBANDS = -607.79677959
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.75148004 eV
energy without entropy = -85.67021718 energy(sigma->0) = -85.72439242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.5509749E-02 (-0.1229870E-02)
number of electron 63.9999957 magnetization
augmentation part -0.1464301 magnetization
Broyden mixing:
rms(total) = 0.27826E-01 rms(broyden)= 0.26862E-01
rms(prec ) = 0.45454E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7907
2.3087 2.3087 1.1954 1.1954 0.6237 0.6237 0.5860 0.3641 0.3641 0.4276
0.4276 0.1770 0.2339 0.2339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1148.44163592
-Hartree energ DENC = -2884.45894359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.31038814
PAW double counting = 3382.94760549 -3283.36670429
entropy T*S EENTRO = -0.07561976
eigenvalues EBANDS = -607.19032363
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.74597029 eV
energy without entropy = -85.67035053 energy(sigma->0) = -85.72076370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.7811355E-02 (-0.9971868E-03)
number of electron 63.9999957 magnetization
augmentation part -0.1651098 magnetization
Broyden mixing:
rms(total) = 0.59334E-01 rms(broyden)= 0.59227E-01
rms(prec ) = 0.85203E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8004
2.5228 2.5228 1.2662 1.2662 0.6309 0.6309 0.6137 0.4871 0.3636 0.3636
0.3893 0.1770 0.2344 0.2344 0.3033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1148.44163592
-Hartree energ DENC = -2885.41089046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.33133630
PAW double counting = 3374.81951996 -3275.23699980
entropy T*S EENTRO = -0.08601819
eigenvalues EBANDS = -606.25835680
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.75378164 eV
energy without entropy = -85.66776345 energy(sigma->0) = -85.72510891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.7423760E-03 (-0.2246235E-03)
number of electron 63.9999957 magnetization
augmentation part -0.1563811 magnetization
Broyden mixing:
rms(total) = 0.37342E-01 rms(broyden)= 0.37118E-01
rms(prec ) = 0.51866E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8372
3.0076 2.4230 1.4382 1.4382 0.6281 0.6281 0.6874 0.5048 0.5048 0.3645
0.3645 0.3800 0.3800 0.1770 0.2342 0.2342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1148.44163592
-Hartree energ DENC = -2885.78268061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.33604361
PAW double counting = 3371.72183864 -3272.13754616
entropy T*S EENTRO = -0.08246314
eigenvalues EBANDS = -605.89734372
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.75452402 eV
energy without entropy = -85.67206088 energy(sigma->0) = -85.72703631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.3292012E-02 (-0.3899412E-03)
number of electron 63.9999957 magnetization
augmentation part -0.1580002 magnetization
Broyden mixing:
rms(total) = 0.33655E-01 rms(broyden)= 0.33572E-01
rms(prec ) = 0.46985E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8703
3.2425 2.5188 1.6391 1.1769 1.1769 0.6280 0.6280 0.6165 0.6165 0.3645
0.3645 0.4170 0.4170 0.1770 0.2343 0.2343 0.3433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1148.44163592
-Hartree energ DENC = -2886.21830702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.33738214
PAW double counting = 3370.84633569 -3271.25990628
entropy T*S EENTRO = -0.08019825
eigenvalues EBANDS = -605.47074965
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.75781603 eV
energy without entropy = -85.67761778 energy(sigma->0) = -85.73108328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.1483656E-02 (-0.8471118E-04)
number of electron 63.9999957 magnetization
augmentation part -0.1556043 magnetization
Broyden mixing:
rms(total) = 0.12399E-01 rms(broyden)= 0.12375E-01
rms(prec ) = 0.17628E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9471
4.0858 2.5593 2.0152 1.2414 1.2414 0.9324 0.6274 0.6274 0.5831 0.5831
0.3645 0.3645 0.4124 0.4124 0.1770 0.2342 0.2342 0.3518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1148.44163592
-Hartree energ DENC = -2886.55082776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.34440997
PAW double counting = 3371.35258014 -3271.76502277
entropy T*S EENTRO = -0.08043043
eigenvalues EBANDS = -605.14763619
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.75929969 eV
energy without entropy = -85.67886926 energy(sigma->0) = -85.73248955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1943871E-02 (-0.5687805E-04)
number of electron 63.9999957 magnetization
augmentation part -0.1527546 magnetization
Broyden mixing:
rms(total) = 0.10360E-01 rms(broyden)= 0.10271E-01
rms(prec ) = 0.14257E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9870
4.6589 2.5683 2.1059 1.3236 1.3236 0.9761 0.6262 0.6262 0.7413 0.6807
0.5564 0.3645 0.3645 0.4188 0.4188 0.1770 0.2342 0.2342 0.3534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1148.44163592
-Hartree energ DENC = -2886.80680279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.34695487
PAW double counting = 3372.22334875 -3272.63568349
entropy T*S EENTRO = -0.08025301
eigenvalues EBANDS = -604.89643524
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.76124356 eV
energy without entropy = -85.68099055 energy(sigma->0) = -85.73449256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.9431869E-03 (-0.1187127E-04)
number of electron 63.9999957 magnetization
augmentation part -0.1524498 magnetization
Broyden mixing:
rms(total) = 0.12589E-01 rms(broyden)= 0.12578E-01
rms(prec ) = 0.17361E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0428
5.2470 2.7461 2.2679 1.5630 1.3512 1.0244 1.0244 0.6266 0.6266 0.6293
0.6293 0.5606 0.3645 0.3645 0.4167 0.4167 0.1770 0.2342 0.2342 0.3523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1148.44163592
-Hartree energ DENC = -2886.93729237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.34641821
PAW double counting = 3373.05312670 -3273.46571989
entropy T*S EENTRO = -0.07954818
eigenvalues EBANDS = -604.76679857
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.76218675 eV
energy without entropy = -85.68263857 energy(sigma->0) = -85.73567069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.5394723E-03 (-0.1549875E-04)
number of electron 63.9999957 magnetization
augmentation part -0.1549286 magnetization
Broyden mixing:
rms(total) = 0.65413E-02 rms(broyden)= 0.64581E-02
rms(prec ) = 0.89539E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1164
6.0131 3.1430 2.4033 1.8660 1.1847 1.1847 1.0269 1.0269 0.6263 0.6263
0.6133 0.6133 0.5562 0.3645 0.3645 0.1770 0.2342 0.2342 0.4166 0.4166
0.3521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1148.44163592
-Hartree energ DENC = -2887.03740036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.34725650
PAW double counting = 3373.85031076 -3274.26305020
entropy T*S EENTRO = -0.08044155
eigenvalues EBANDS = -604.66702871
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.76272622 eV
energy without entropy = -85.68228467 energy(sigma->0) = -85.73591237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.4264559E-03 (-0.6614382E-05)
number of electron 63.9999957 magnetization
augmentation part -0.1538464 magnetization
Broyden mixing:
rms(total) = 0.27716E-02 rms(broyden)= 0.27509E-02
rms(prec ) = 0.39123E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1711
6.4003 3.3234 2.5576 2.0107 1.4561 1.4561 1.0256 1.0256 0.9051 0.6263
0.6263 0.6112 0.6112 0.5679 0.3645 0.3645 0.1770 0.4166 0.4166 0.2342
0.2342 0.3521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1148.44163592
-Hartree energ DENC = -2887.08626055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.34669462
PAW double counting = 3374.05170406 -3274.46434956
entropy T*S EENTRO = -0.08028207
eigenvalues EBANDS = -604.61828652
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.76315267 eV
energy without entropy = -85.68287060 energy(sigma->0) = -85.73639198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 331
total energy-change (2. order) :-0.2440074E-03 (-0.4390376E-05)
number of electron 63.9999957 magnetization
augmentation part -0.1548480 magnetization
Broyden mixing:
rms(total) = 0.49485E-02 rms(broyden)= 0.49365E-02
rms(prec ) = 0.69045E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2214
6.9813 3.6072 2.6411 2.3309 1.5527 1.5527 1.0974 1.0974 0.8177 0.8177
0.6263 0.6263 0.6046 0.6046 0.5751 0.3645 0.3645 0.1770 0.2342 0.2342
0.4165 0.4165 0.3521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1148.44163592
-Hartree energ DENC = -2887.11838356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.34670545
PAW double counting = 3373.86380371 -3274.27642913
entropy T*S EENTRO = -0.08025359
eigenvalues EBANDS = -604.58646691
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.76339668 eV
energy without entropy = -85.68314309 energy(sigma->0) = -85.73664549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) :-0.8222630E-04 (-0.3563223E-05)
number of electron 63.9999957 magnetization
augmentation part -0.1538930 magnetization
Broyden mixing:
rms(total) = 0.18983E-02 rms(broyden)= 0.18797E-02
rms(prec ) = 0.26371E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2500
7.2757 4.1128 2.5888 2.5163 1.6601 1.4834 1.1070 1.1070 0.9484 0.9484
0.6263 0.6263 0.6339 0.6339 0.5861 0.5861 0.3645 0.3645 0.1770 0.2342
0.2342 0.4165 0.4165 0.3521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1148.44163592
-Hartree energ DENC = -2887.12204913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.34632122
PAW double counting = 3373.53678581 -3273.94929549
entropy T*S EENTRO = -0.08035655
eigenvalues EBANDS = -604.58251213
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.76347891 eV
energy without entropy = -85.68312236 energy(sigma->0) = -85.73669339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 290
total energy-change (2. order) :-0.5390931E-04 (-0.7616366E-06)
number of electron 63.9999957 magnetization
augmentation part -0.1542292 magnetization
Broyden mixing:
rms(total) = 0.43765E-03 rms(broyden)= 0.43415E-03
rms(prec ) = 0.63949E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3196
7.6027 4.5010 2.9534 2.5795 2.0730 1.5025 1.5025 1.0947 1.0947 0.9170
0.9170 0.6263 0.6263 0.6306 0.6306 0.5889 0.5889 0.3645 0.3645 0.1770
0.2342 0.2342 0.4165 0.4165 0.3521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1148.44163592
-Hartree energ DENC = -2887.13262467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.34648731
PAW double counting = 3373.51293640 -3273.92549854
entropy T*S EENTRO = -0.08033563
eigenvalues EBANDS = -604.57212504
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.76353282 eV
energy without entropy = -85.68319719 energy(sigma->0) = -85.73675427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.3864164E-04 (-0.3409439E-06)
number of electron 63.9999957 magnetization
augmentation part -0.1543192 magnetization
Broyden mixing:
rms(total) = 0.54527E-03 rms(broyden)= 0.54494E-03
rms(prec ) = 0.77787E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3538
7.8720 5.1161 3.2046 2.3309 2.3309 1.6543 1.3104 1.3104 1.0446 1.0446
0.8574 0.8574 0.6263 0.6263 0.6338 0.6338 0.5925 0.5925 0.3645 0.3645
0.1770 0.2342 0.2342 0.4165 0.4165 0.3521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1148.44163592
-Hartree energ DENC = -2887.14043078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.34665296
PAW double counting = 3373.48730762 -3273.89991218
entropy T*S EENTRO = -0.08029307
eigenvalues EBANDS = -604.56452337
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.76357146 eV
energy without entropy = -85.68327839 energy(sigma->0) = -85.73680710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1147225E-04 (-0.2011600E-06)
number of electron 63.9999957 magnetization
augmentation part -0.1541160 magnetization
Broyden mixing:
rms(total) = 0.51665E-03 rms(broyden)= 0.51450E-03
rms(prec ) = 0.72126E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3882
8.0037 5.4238 3.1877 2.7167 2.2850 1.6024 1.5851 1.5851 1.0940 1.0940
0.9489 0.9489 0.6263 0.6263 0.6939 0.6939 0.6105 0.5982 0.5982 0.3645
0.3645 0.1770 0.2342 0.2342 0.4165 0.4165 0.3521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1148.44163592
-Hartree energ DENC = -2887.13914838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.34650351
PAW double counting = 3373.49540782 -3273.90797331
entropy T*S EENTRO = -0.08033028
eigenvalues EBANDS = -604.56566964
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.76358293 eV
energy without entropy = -85.68325265 energy(sigma->0) = -85.73680617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 251
total energy-change (2. order) :-0.5328679E-05 (-0.9869100E-07)
number of electron 63.9999957 magnetization
augmentation part -0.1541160 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1148.44163592
-Hartree energ DENC = -2887.14004345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.34645476
PAW double counting = 3373.53103091 -3273.94359341
entropy T*S EENTRO = -0.08030260
eigenvalues EBANDS = -604.56476182
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.76358826 eV
energy without entropy = -85.68328566 energy(sigma->0) = -85.73682073
--------------------------------------------------------------------------------------------------------
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 -73.0487 2 -72.7515 3 -73.6228 4 -96.0955 5 -93.7828
6 -94.2281 7 -95.4050 8 -95.3542 9 -92.9157 10 -79.4358
11 -39.8773 12 -40.9860 13 -40.7309 14 -44.7704 15 -40.8049
16 -40.0216 17 -39.9271 18 -41.9718 19 -40.1641 20 -41.5780
21 -40.2520 22 -42.3304 23 -43.7317 24 -42.0060 25 -38.7446
26 -40.6275 27 -39.0549 28 -40.9035 29 -45.6831
E-fermi : -4.6930 XC(G=0): -2.3017 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.4524 2.00000
2 -18.8184 2.00000
3 -17.5794 2.00000
4 -16.4894 2.00000
5 -16.4535 2.00000
6 -13.6111 2.00000
7 -12.6860 2.00000
8 -12.4529 2.00000
9 -11.6440 2.00000
10 -11.5726 2.00000
11 -11.3458 2.00000
12 -9.6206 2.00000
13 -8.7778 2.00000
14 -8.3962 2.00000
15 -8.1920 2.00000
16 -7.8960 2.00000
17 -7.7108 2.00000
18 -7.3229 2.00000
19 -7.0808 2.00000
20 -6.8417 2.00000
21 -6.7214 2.00000
22 -6.4910 2.00000
23 -6.2625 2.00000
24 -6.0589 2.00000
25 -5.8313 2.00000
26 -5.6513 2.00000
27 -5.5860 2.00000
28 -5.2046 2.00178
29 -5.1616 2.00454
30 -4.8862 2.04244
31 -4.7666 1.57858
32 -4.7505 1.46494
33 -4.6603 0.72742
34 -4.5882 0.23388
35 -4.5223 -0.00498
36 -4.4331 -0.06937
37 -3.8505 -0.00000
38 -3.6723 -0.00000
39 -3.3148 -0.00000
40 -2.8899 -0.00000
41 -2.8396 -0.00000
42 -2.5528 -0.00000
43 -1.8764 -0.00000
44 -1.7726 -0.00000
45 -1.3270 -0.00000
46 -0.7844 -0.00000
47 -0.6609 -0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -20.4523 2.00000
2 -18.8184 2.00000
3 -17.5794 2.00000
4 -16.4894 2.00000
5 -16.4535 2.00000
6 -13.6110 2.00000
7 -12.6859 2.00000
8 -12.4529 2.00000
9 -11.6439 2.00000
10 -11.5728 2.00000
11 -11.3457 2.00000
12 -9.6206 2.00000
13 -8.7776 2.00000
14 -8.3963 2.00000
15 -8.1919 2.00000
16 -7.8959 2.00000
17 -7.7103 2.00000
18 -7.3219 2.00000
19 -7.0813 2.00000
20 -6.8432 2.00000
21 -6.7208 2.00000
22 -6.4909 2.00000
23 -6.2625 2.00000
24 -6.0585 2.00000
25 -5.8320 2.00000
26 -5.6489 2.00000
27 -5.5856 2.00000
28 -5.2016 2.00191
29 -5.1594 2.00475
30 -4.8791 2.03269
31 -4.7967 1.76039
32 -4.7503 1.46362
33 -4.6463 0.61669
34 -4.5879 0.23228
35 -4.5150 -0.01919
36 -4.4376 -0.07014
37 -3.8518 -0.00000
38 -3.6724 -0.00000
39 -3.3216 -0.00000
40 -2.8839 -0.00000
41 -2.8371 -0.00000
42 -2.5492 -0.00000
43 -1.8913 -0.00000
44 -1.7627 -0.00000
45 -1.3187 -0.00000
46 -0.7845 -0.00000
47 -0.6513 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -20.4523 2.00000
2 -18.8184 2.00000
3 -17.5793 2.00000
4 -16.4894 2.00000
5 -16.4535 2.00000
6 -13.6110 2.00000
7 -12.6859 2.00000
8 -12.4529 2.00000
9 -11.6439 2.00000
10 -11.5726 2.00000
11 -11.3458 2.00000
12 -9.6205 2.00000
13 -8.7777 2.00000
14 -8.3961 2.00000
15 -8.1919 2.00000
16 -7.8959 2.00000
17 -7.7107 2.00000
18 -7.3228 2.00000
19 -7.0804 2.00000
20 -6.8417 2.00000
21 -6.7214 2.00000
22 -6.4910 2.00000
23 -6.2626 2.00000
24 -6.0589 2.00000
25 -5.8316 2.00000
26 -5.6507 2.00000
27 -5.5855 2.00000
28 -5.2047 2.00177
29 -5.1616 2.00454
30 -4.8859 2.04208
31 -4.7659 1.57382
32 -4.7504 1.46458
33 -4.6608 0.73110
34 -4.5881 0.23350
35 -4.5222 -0.00527
36 -4.4303 -0.06878
37 -3.8507 -0.00000
38 -3.6727 -0.00000
39 -3.3147 -0.00000
40 -2.8922 -0.00000
41 -2.8400 -0.00000
42 -2.5526 -0.00000
43 -1.8780 -0.00000
44 -1.7718 -0.00000
45 -1.3254 -0.00000
46 -0.7832 -0.00000
47 -0.6485 -0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -20.4522 2.00000
2 -18.8184 2.00000
3 -17.5793 2.00000
4 -16.4894 2.00000
5 -16.4534 2.00000
6 -13.6110 2.00000
7 -12.6859 2.00000
8 -12.4528 2.00000
9 -11.6438 2.00000
10 -11.5728 2.00000
11 -11.3456 2.00000
12 -9.6206 2.00000
13 -8.7775 2.00000
14 -8.3962 2.00000
15 -8.1918 2.00000
16 -7.8957 2.00000
17 -7.7102 2.00000
18 -7.3218 2.00000
19 -7.0812 2.00000
20 -6.8432 2.00000
21 -6.7207 2.00000
22 -6.4907 2.00000
23 -6.2627 2.00000
24 -6.0583 2.00000
25 -5.8324 2.00000
26 -5.6485 2.00000
27 -5.5852 2.00000
28 -5.2017 2.00190
29 -5.1592 2.00476
30 -4.8785 2.03178
31 -4.7969 1.76126
32 -4.7502 1.46274
33 -4.6462 0.61546
34 -4.5875 0.23053
35 -4.5155 -0.01829
36 -4.4350 -0.06972
37 -3.8518 -0.00000
38 -3.6727 -0.00000
39 -3.3220 -0.00000
40 -2.8817 -0.00000
41 -2.8415 -0.00000
42 -2.5495 -0.00000
43 -1.8896 -0.00000
44 -1.7634 -0.00000
45 -1.3173 -0.00000
46 -0.7831 -0.00000
47 -0.6392 -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
13.838 16.616 0.001 0.001 0.002 0.002 0.004 0.002
16.616 19.953 0.001 0.001 0.002 0.003 0.005 0.002
0.001 0.001 -7.257 0.007 -0.011 -10.045 0.010 -0.016
0.001 0.001 0.007 -7.220 0.006 0.010 -9.988 0.008
0.002 0.002 -0.011 0.006 -7.256 -0.016 0.008 -10.044
0.002 0.003 -10.045 0.010 -0.016 -13.253 0.016 -0.025
0.004 0.005 0.010 -9.988 0.008 0.016 -13.167 0.013
0.002 0.002 -0.016 0.008 -10.044 -0.025 0.013 -13.252
total augmentation occupancy for first ion, spin component: 1
3.893 -1.166 -0.194 -0.247 -0.127 0.044 0.053 0.062
-1.166 0.523 0.162 0.264 0.026 -0.024 -0.039 -0.034
-0.194 0.162 1.355 0.071 -0.182 -0.156 -0.002 0.022
-0.247 0.264 0.071 1.610 0.156 -0.002 -0.112 -0.029
-0.127 0.026 -0.182 0.156 1.541 0.023 -0.029 -0.205
0.044 -0.024 -0.156 -0.002 0.023 0.021 -0.000 -0.004
0.053 -0.039 -0.002 -0.112 -0.029 -0.000 0.011 0.007
0.062 -0.034 0.022 -0.029 -0.205 -0.004 0.007 0.032
------------------------ 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 277.05790 703.68050 167.70107 178.22013 150.12216 -72.81955
Hartree 806.98524 1286.66438 793.48506 120.27665 142.24100 -38.33351
E(xc) -211.16353 -212.02878 -212.76442 0.13190 0.44582 -0.23546
Local -1717.77163 -2630.97111 -1610.13619 -297.09642 -298.49000 112.39307
n-local 129.11310 136.01985 150.72381 4.66239 -9.61415 -3.55737
augment -26.10823 -26.33961 -26.95462 -0.78927 0.90984 0.54493
Kinetic 711.22800 711.17141 720.22092 -7.91272 2.84653 4.72660
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -25.1898540 -26.3340597 -12.2551018 -2.5073476 -11.5387854 2.7187129
in kB -18.6845431 -19.5332563 -9.0902066 -1.8598220 -8.5588798 2.0166019
external PRESSURE = -15.7693353 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
-----------------------------------------------------------------------------------------------
-.116E+03 -.366E+02 -.492E+02 0.114E+03 0.399E+02 0.573E+02 0.397E+01 -.405E+01 -.928E+01 0.415E-03 -.341E-03 0.456E-03
0.101E+03 0.129E+02 0.268E+02 -.979E+02 -.151E+02 -.429E+02 -.256E+01 0.336E+01 0.178E+02 -.633E-03 -.116E-02 0.505E-03
0.425E+02 0.704E+02 0.552E+00 -.421E+02 -.754E+02 0.788E+01 -.901E+00 0.714E+01 -.118E+02 -.116E-02 0.800E-03 0.227E-03
-.257E+02 -.465E+02 -.352E+02 0.292E+02 0.474E+02 0.333E+02 -.485E+01 -.128E+01 0.306E+01 -.304E-03 0.396E-03 0.806E-03
-.408E+02 -.116E+02 0.382E+02 0.437E+02 0.123E+02 -.365E+02 0.281E+01 -.387E+00 -.495E+01 0.132E-04 -.627E-03 0.858E-03
-.749E+02 0.483E+02 -.810E+00 0.764E+02 -.506E+02 0.198E+01 -.607E+01 0.310E+01 -.592E+01 0.302E-03 -.426E-03 0.103E-03
0.619E+01 0.452E+02 0.765E+02 -.457E+01 -.494E+02 -.709E+02 0.154E+01 0.161E+02 -.196E+02 -.119E-02 -.289E-02 0.995E-03
0.144E+02 -.882E+02 -.812E+02 -.205E+02 0.879E+02 0.774E+02 0.133E+01 -.171E+01 0.321E+01 -.578E-03 -.100E-03 0.775E-03
0.102E+03 0.379E+02 -.625E+02 -.103E+03 -.365E+02 0.696E+02 -.293E+01 -.259E+01 -.869E+01 -.155E-03 -.564E-03 -.250E-04
0.182E+02 -.390E+02 0.170E+03 -.173E+02 0.419E+02 -.174E+03 -.231E+01 -.436E+01 0.639E+01 -.860E-03 -.151E-02 -.224E-03
0.568E+01 -.641E+01 -.154E+02 -.469E+01 0.645E+01 0.141E+02 0.346E+00 0.418E-02 -.454E+00 0.370E-05 0.507E-04 -.150E-03
-.295E+02 -.261E+02 0.395E+01 0.281E+02 0.241E+02 -.354E+01 -.342E+00 -.458E+00 0.108E+00 0.126E-03 0.360E-04 0.118E-03
-.142E+02 -.408E+02 0.109E+02 0.145E+02 0.437E+02 -.113E+02 -.872E+00 -.262E+01 0.188E+00 0.113E-03 -.137E-03 0.409E-03
-.195E+02 0.189E+02 -.239E+02 0.233E+02 -.198E+02 0.222E+02 -.195E+01 0.108E+01 0.246E+00 -.941E-04 -.137E-03 0.141E-03
-.303E+02 0.721E+01 0.256E+02 0.295E+02 -.694E+01 -.254E+02 -.101E+00 0.635E+00 0.135E+01 0.208E-03 -.293E-03 0.751E-04
-.213E+02 0.901E+01 0.246E+02 0.213E+02 -.868E+01 -.236E+02 -.554E+00 0.273E+00 0.169E+01 0.704E-04 -.912E-04 -.196E-04
-.556E+00 0.289E+02 -.419E+00 0.132E+01 -.284E+02 0.881E+00 0.130E+01 0.106E+01 0.357E+00 -.238E-04 -.113E-03 0.137E-04
-.281E+02 0.898E+01 -.266E+02 0.315E+02 -.950E+01 0.310E+02 -.225E+01 0.287E+00 -.293E+01 0.869E-04 -.575E-04 0.422E-04
-.503E+01 -.941E+01 0.113E+02 0.495E+01 0.945E+01 -.110E+02 0.161E-01 -.130E-01 0.897E-01 -.215E-03 0.317E-03 0.422E-04
0.345E+02 -.158E+02 0.213E+02 -.331E+02 0.152E+02 -.208E+02 0.165E+00 -.826E-01 0.996E-01 -.304E-03 -.683E-04 0.114E-03
-.193E+02 0.150E+02 0.195E+02 0.181E+02 -.152E+02 -.188E+02 -.329E+00 -.352E-01 0.264E+00 -.158E-04 -.232E-03 0.479E-04
0.803E+01 -.303E+02 0.218E+02 -.821E+01 0.307E+02 -.246E+02 0.519E+00 -.303E+00 0.269E+01 -.231E-03 -.107E-03 0.339E-03
-.350E+01 0.214E+02 -.449E+02 -.185E+00 -.232E+02 0.502E+02 0.751E+00 0.203E+01 -.248E+01 -.101E-03 -.106E-03 0.940E-04
0.166E+02 -.316E+02 -.222E+02 -.164E+02 0.324E+02 0.229E+02 0.907E+00 -.191E+01 -.118E+01 -.908E-04 0.141E-03 0.151E-03
0.347E+02 -.135E+02 -.141E+02 -.349E+02 0.139E+02 0.133E+02 0.151E+01 -.792E+00 -.701E+00 0.391E-05 -.523E-04 0.332E-04
0.940E+01 0.186E+00 -.437E+02 -.747E+01 0.520E+00 0.499E+02 -.162E-01 -.506E+00 -.363E+01 -.598E-04 -.610E-04 -.192E-04
0.263E+02 0.250E+02 -.101E+02 -.256E+02 -.246E+02 0.954E+01 0.107E+01 0.136E+01 -.252E+00 0.490E-04 -.187E-03 -.812E-04
0.176E+02 0.374E+01 0.341E+02 -.169E+02 -.457E+01 -.318E+02 0.350E+00 -.152E+00 0.985E+00 0.131E-03 -.573E-03 0.136E-02
-.291E+00 0.237E+02 -.168E+02 -.229E+01 -.380E+02 0.339E+02 0.773E+00 0.387E+01 -.438E+01 -.515E-03 -.103E-02 0.744E-05
-----------------------------------------------------------------------------------------------
0.870E+01 -.190E+02 0.377E+02 0.266E-13 -.142E-13 -.711E-14 -.869E+01 0.190E+02 -.377E+02 -.501E-02 -.913E-02 0.719E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.91851 6.05045 6.79140 1.839213 -0.706720 -1.164593
12.74389 5.17821 6.31519 0.992601 1.125890 1.692477
12.88356 0.50849 5.05368 -0.423440 2.144314 -3.368970
1.26129 9.62523 8.17889 -1.379850 -0.376637 1.183803
1.10591 6.04882 5.91002 5.794644 0.306686 -3.236792
4.18791 4.22664 6.64038 -4.637515 0.801789 -4.746897
13.92251 3.19577 4.50955 3.160159 11.948263 -13.984616
14.08150 6.43641 7.04634 -4.728496 -2.033504 -0.533968
11.68136 4.71880 7.68606 -4.461245 -1.196527 -1.642084
14.33734 5.45147 3.47034 -1.356023 -1.455069 1.810853
14.63811 9.54606 10.14403 1.335038 0.039033 -1.749029
4.05714 7.57767 6.38919 -1.775150 -2.451485 0.523173
1.43920 7.53088 5.82811 -0.565793 0.253164 -0.139949
0.45443 5.34375 7.25293 1.836921 0.222960 -1.464547
1.13466 5.24442 4.24569 -0.897980 0.901904 1.609073
4.84727 3.98141 4.98072 -0.630862 0.602807 2.667267
2.81064 3.07300 6.40182 2.070099 1.534899 0.820677
5.04128 4.10222 7.74220 1.119604 -0.232312 1.394375
0.55763 9.68699 4.10213 -0.062864 0.031867 0.393797
12.27570 6.02663 4.24456 1.528247 -0.717022 0.570369
1.20865 3.15119 3.23354 -1.498750 -0.179297 0.951643
14.32747 6.60384 5.50867 0.337931 0.162655 -0.145214
14.84615 5.22043 7.84178 -2.932214 0.190232 2.786612
13.57248 7.76582 7.85491 1.071130 -1.121463 -0.546006
10.26261 5.57849 8.16275 1.303583 -0.380878 -1.465444
11.86845 4.90051 9.03297 1.908349 0.199442 2.610369
10.69148 3.23303 7.82474 1.819686 1.732192 -0.786462
12.51549 1.13920 3.52501 1.044016 -0.976907 3.247979
13.79392 2.48945 5.35939 -1.811037 -10.370275 12.712105
-----------------------------------------------------------------------------------
total drift: 0.011385 0.002094 -0.010403
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -85.7635882601 eV
energy without entropy= -85.6832856613 energy(sigma->0) = -85.73682073
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.753 0.003 2.819
2 1.041 1.885 0.006 2.932
3 1.127 1.598 0.001 2.727
4 0.954 0.435 0.003 1.392
5 0.746 0.845 0.117 1.709
6 0.704 0.797 0.071 1.572
7 0.863 0.721 0.085 1.669
8 0.702 0.809 0.159 1.670
9 0.680 0.927 0.134 1.741
10 1.326 2.540 0.001 3.866
11 0.103 0.000 0.000 0.103
12 0.094 0.000 0.000 0.094
13 0.141 0.001 0.000 0.142
14 0.144 0.003 0.000 0.147
15 0.105 0.000 0.000 0.106
16 0.120 0.000 0.000 0.120
17 0.121 0.000 0.000 0.122
18 0.156 0.001 0.000 0.157
19 0.099 0.000 0.000 0.099
20 0.084 0.000 0.000 0.084
21 0.099 0.000 0.000 0.099
22 0.133 0.001 0.000 0.134
23 0.153 0.002 0.000 0.155
24 0.125 0.001 0.000 0.126
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 0.098 0.000 0.000 0.099
29 0.205 0.002 0.000 0.207
--------------------------------------------------
tot 11.60 12.32 0.58 24.51
total amount of memory used by VASP MPI-rank0 411355. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3188. kBytes
fftplans : 79712. kBytes
grid : 179635. kBytes
one-center: 89. kBytes
wavefun : 118731. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 30.071
User time (sec): 28.508
System time (sec): 1.563
Elapsed time (sec): 30.185
Maximum memory used (kb): 1201688.
Average memory used (kb): N/A
Minor page faults: 187173
Major page faults: 0
Voluntary context switches: 417