./iterations/neb1_max2_image01_iter66_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 23:02:10
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 0.175 0.512 0.566- 5 1.93 6 2.20
2 0.868 0.418 0.512- 9 1.85 8 2.05
3 0.944 0.940 0.421-
4 0.011 0.846 0.740-
5 0.061 0.514 0.493- 22 1.48 13 1.51 1 1.93 8 1.98
6 0.264 0.367 0.558- 18 1.43 1 2.20
7 0.988 0.228 0.366-
8 0.953 0.529 0.587- 14 1.27 22 1.58 24 1.67 23 1.69 5 1.98 2 2.05
9 0.800 0.382 0.635- 26 1.43 2 1.85
10 0.790 0.673 0.275-
11 0.927 0.808 0.887-
12 0.240 0.650 0.508-
13 0.083 0.636 0.484- 5 1.51
14 0.010 0.453 0.608- 23 0.65 8 1.27
15 0.059 0.443 0.349-
16 0.305 0.339 0.414-
17 0.172 0.261 0.537-
18 0.325 0.349 0.649- 6 1.43
19 0.967 0.852 0.326-
20 0.836 0.478 0.360-
21 0.143 0.247 0.256-
22 0.970 0.544 0.458- 5 1.48 8 1.58
23 0.008 0.426 0.655- 14 0.65 8 1.69
24 0.921 0.642 0.657- 8 1.67
25 0.706 0.453 0.680-
26 0.803 0.398 0.753- 9 1.43
27 0.726 0.259 0.654-
28 0.887 0.041 0.277-
29 0.023 0.115 0.444-
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)
0.175070930 0.511542220 0.565961550
0.868472030 0.418056770 0.511644560
0.944399170 0.939988550 0.421442170
0.011144810 0.845841880 0.740129380
0.060811370 0.513750430 0.492550140
0.264276320 0.366667710 0.558130570
0.988153300 0.227687260 0.365530020
0.952973900 0.528858850 0.587016880
0.800442940 0.382237170 0.634973280
0.790230880 0.673444160 0.275033200
0.927425180 0.808498390 0.886669800
0.239963700 0.649515740 0.508299790
0.082898950 0.636329130 0.484065970
0.009599830 0.453037860 0.608030070
0.059026750 0.443479180 0.348842100
0.304646730 0.338827800 0.413918890
0.172165380 0.261344530 0.537094650
0.324731850 0.348741980 0.648581740
0.966661270 0.852153840 0.326120670
0.835633870 0.478201600 0.359558050
0.143124800 0.247015440 0.255725350
0.969501860 0.544111850 0.457641600
0.007756750 0.426207630 0.655097210
0.920834270 0.641951390 0.656665840
0.705526700 0.452620230 0.680436600
0.803306990 0.398099960 0.752863970
0.725586140 0.259154100 0.653692030
0.887158330 0.040583090 0.277145130
0.022910850 0.114760680 0.443557580
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)
0.17507093 0.51154222 0.56596155
0.86847203 0.41805677 0.51164456
0.94439917 0.93998855 0.42144217
0.01114481 0.84584188 0.74012938
0.06081137 0.51375043 0.49255014
0.26427632 0.36666771 0.55813057
0.98815330 0.22768726 0.36553002
0.95297390 0.52885885 0.58701688
0.80044294 0.38223717 0.63497328
0.79023088 0.67344416 0.27503320
0.92742518 0.80849839 0.88666980
0.23996370 0.64951574 0.50829979
0.08289895 0.63632913 0.48406597
0.00959983 0.45303786 0.60803007
0.05902675 0.44347918 0.34884210
0.30464673 0.33882780 0.41391889
0.17216538 0.26134453 0.53709465
0.32473185 0.34874198 0.64858174
0.96666127 0.85215384 0.32612067
0.83563387 0.47820160 0.35955805
0.14312480 0.24701544 0.25572535
0.96950186 0.54411185 0.45764160
0.00775675 0.42620763 0.65509721
0.92083427 0.64195139 0.65666584
0.70552670 0.45262023 0.68043660
0.80330699 0.39809996 0.75286397
0.72558614 0.25915410 0.65369203
0.88715833 0.04058309 0.27714513
0.02291085 0.11476068 0.44355758
position of ions in cartesian coordinates (Angst):
2.62606395 6.13850664 6.79153860
13.02708045 5.01668124 6.13973472
14.16598755 11.27986260 5.05730604
0.16717215 10.15010256 8.88155256
0.91217055 6.16500516 5.91060168
3.96414480 4.40001252 6.69756684
14.82229950 2.73224712 4.38636024
14.29460850 6.34630620 7.04420256
12.00664410 4.58684604 7.61967936
11.85346320 8.08132992 3.30039840
13.91137770 9.70198068 10.64003760
3.59945550 7.79418888 6.09959748
1.24348425 7.63594956 5.80879164
0.14399745 5.43645432 7.29636084
0.88540125 5.32175016 4.18610520
4.56970095 4.06593360 4.96702668
2.58248070 3.13613436 6.44513580
4.87097775 4.18490376 7.78298088
14.49991905 10.22584608 3.91344804
12.53450805 5.73841920 4.31469660
2.14687200 2.96418528 3.06870420
14.54252790 6.52934220 5.49169920
0.11635125 5.11449156 7.86116652
13.81251405 7.70341668 7.87999008
10.58290050 5.43144276 8.16523920
12.04960485 4.77719952 9.03436764
10.88379210 3.10984920 7.84430436
13.30737495 0.48699708 3.32574156
0.34366275 1.37712816 5.32269096
--------------------------------------------------------------------------------------------------------
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 411358. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3191. 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 2434
Maximum index for augmentation-charges 4332 (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) : 0.3419976E+03 (-0.1510419E+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 = 949.23287531
-Hartree energ DENC = -2578.74032514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 63.59844574
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.02217678
eigenvalues EBANDS = -278.73662440
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 341.99757629 eV
energy without entropy = 342.01975307 energy(sigma->0) = 342.00496855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.3305715E+03 (-0.3193028E+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 = 949.23287531
-Hartree energ DENC = -2578.74032514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 63.59844574
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.00538013
eigenvalues EBANDS = -609.33565117
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 11.42610643 eV
energy without entropy = 11.42072630 energy(sigma->0) = 11.42431305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 505
total energy-change (2. order) :-0.9847181E+02 (-0.8903432E+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 = 949.23287531
-Hartree energ DENC = -2578.74032514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 63.59844574
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01560924
eigenvalues EBANDS = -707.81768750
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.04570079 eV
energy without entropy = -87.06131004 energy(sigma->0) = -87.05090388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 489
total energy-change (2. order) :-0.1079908E+02 (-0.1004183E+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 = 949.23287531
-Hartree energ DENC = -2578.74032514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 63.59844574
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.05084546
eigenvalues EBANDS = -718.65199982
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.84477690 eV
energy without entropy = -97.89562235 energy(sigma->0) = -97.86172538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.5167635E+00 (-0.5133093E+00)
number of electron 64.0000085 magnetization
augmentation part 0.7012979 magnetization
Broyden mixing:
rms(total) = 0.23214E+01 rms(broyden)= 0.23203E+01
rms(prec ) = 0.29145E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 949.23287531
-Hartree energ DENC = -2578.74032514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 63.59844574
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.05273127
eigenvalues EBANDS = -719.17064913
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.36154039 eV
energy without entropy = -98.41427166 energy(sigma->0) = -98.37911748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1119757E+02 (-0.5918372E+01)
number of electron 63.9999989 magnetization
augmentation part -1.3215704 magnetization
Broyden mixing:
rms(total) = 0.36456E+01 rms(broyden)= 0.36434E+01
rms(prec ) = 0.47391E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3541
0.3541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 949.23287531
-Hartree energ DENC = -2695.31473689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.63536337
PAW double counting = 2414.88404742 -2315.73682337
entropy T*S EENTRO = -0.03872582
eigenvalues EBANDS = -619.86710264
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.55911118 eV
energy without entropy = -109.52038537 energy(sigma->0) = -109.54620258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.2085683E+02 (-0.1709527E+01)
number of electron 64.0000095 magnetization
augmentation part -0.0093050 magnetization
Broyden mixing:
rms(total) = 0.15271E+01 rms(broyden)= 0.15249E+01
rms(prec ) = 0.19706E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4557
0.6251 0.2862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 949.23287531
-Hartree energ DENC = -2647.74832772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.29870893
PAW double counting = 2537.06022801 -2437.46003018
entropy T*S EENTRO = -0.07596345
eigenvalues EBANDS = -644.65576677
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.70228442 eV
energy without entropy = -88.62632098 energy(sigma->0) = -88.67696327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.8833881E+00 (-0.1154399E+01)
number of electron 63.9999985 magnetization
augmentation part -0.4585498 magnetization
Broyden mixing:
rms(total) = 0.24775E+01 rms(broyden)= 0.24735E+01
rms(prec ) = 0.32542E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4839
0.9025 0.4032 0.1461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 949.23287531
-Hartree energ DENC = -2646.12948594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.68709762
PAW double counting = 2786.22349458 -2686.65043537
entropy T*S EENTRO = 0.04436163
eigenvalues EBANDS = -645.87279559
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.81889632 eV
energy without entropy = -87.86325795 energy(sigma->0) = -87.83368353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) : 0.2456268E+01 (-0.3981921E+00)
number of electron 64.0000089 magnetization
augmentation part 0.0629861 magnetization
Broyden mixing:
rms(total) = 0.11698E+01 rms(broyden)= 0.11616E+01
rms(prec ) = 0.15647E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6564
1.6291 0.5084 0.3666 0.1213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 949.23287531
-Hartree energ DENC = -2648.44567223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.13069020
PAW double counting = 2969.86018444 -2870.23608216
entropy T*S EENTRO = 0.01789731
eigenvalues EBANDS = -641.56851226
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.36262794 eV
energy without entropy = -85.38052525 energy(sigma->0) = -85.36859371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) : 0.8535527E-01 (-0.1171960E+00)
number of electron 64.0000083 magnetization
augmentation part 0.1854466 magnetization
Broyden mixing:
rms(total) = 0.12926E+01 rms(broyden)= 0.12893E+01
rms(prec ) = 0.17694E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6259
1.8093 0.4816 0.4816 0.2363 0.1207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 949.23287531
-Hartree energ DENC = -2665.34681405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.18647588
PAW double counting = 3407.80755811 -3308.23339743
entropy T*S EENTRO = 0.00127302
eigenvalues EBANDS = -625.57123495
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.27727267 eV
energy without entropy = -85.27854569 energy(sigma->0) = -85.27769701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.6910955E+00 (-0.5517694E+00)
number of electron 63.9999984 magnetization
augmentation part -0.8368380 magnetization
Broyden mixing:
rms(total) = 0.23946E+01 rms(broyden)= 0.23916E+01
rms(prec ) = 0.32492E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5722
1.8779 0.5348 0.3321 0.3321 0.2304 0.1261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 949.23287531
-Hartree energ DENC = -2673.29254756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.74662681
PAW double counting = 3587.66500701 -3488.17747468
entropy T*S EENTRO = -0.05062650
eigenvalues EBANDS = -617.35602902
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.58617720 eV
energy without entropy = -84.53555070 energy(sigma->0) = -84.56930170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) : 0.6117774E+00 (-0.4728674E+00)
number of electron 64.0000085 magnetization
augmentation part 0.1401874 magnetization
Broyden mixing:
rms(total) = 0.99282E+00 rms(broyden)= 0.98721E+00
rms(prec ) = 0.13591E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5683
1.9269 0.4378 0.4378 0.4615 0.4380 0.1330 0.1426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 949.23287531
-Hartree energ DENC = -2669.55760827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.64301320
PAW double counting = 3623.46742166 -3523.94758164
entropy T*S EENTRO = 0.05131749
eigenvalues EBANDS = -620.50982899
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.97439980 eV
energy without entropy = -84.02571730 energy(sigma->0) = -83.99150563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) : 0.3484564E+00 (-0.2977148E-01)
number of electron 64.0000073 magnetization
augmentation part -0.0011369 magnetization
Broyden mixing:
rms(total) = 0.51103E+00 rms(broyden)= 0.51061E+00
rms(prec ) = 0.73186E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6091
2.0916 0.6152 0.6152 0.4989 0.3850 0.3850 0.1307 0.1513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 949.23287531
-Hartree energ DENC = -2671.50978681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.71604742
PAW double counting = 3656.23768985 -3556.72739101
entropy T*S EENTRO = -0.05389838
eigenvalues EBANDS = -618.16747119
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.62594338 eV
energy without entropy = -83.57204500 energy(sigma->0) = -83.60797725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.4959717E-01 (-0.2749790E-01)
number of electron 64.0000086 magnetization
augmentation part 0.1020136 magnetization
Broyden mixing:
rms(total) = 0.88069E+00 rms(broyden)= 0.88043E+00
rms(prec ) = 0.12155E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6655
2.0430 1.2486 0.6181 0.6181 0.3846 0.3846 0.4121 0.1310 0.1497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 949.23287531
-Hartree energ DENC = -2674.45987217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.82849598
PAW double counting = 3723.03906355 -3623.51392398
entropy T*S EENTRO = 0.02879089
eigenvalues EBANDS = -615.47696157
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.67554055 eV
energy without entropy = -83.70433144 energy(sigma->0) = -83.68513751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.8887744E-01 (-0.5499908E-01)
number of electron 64.0000023 magnetization
augmentation part -0.5302720 magnetization
Broyden mixing:
rms(total) = 0.10773E+01 rms(broyden)= 0.10726E+01
rms(prec ) = 0.14901E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6001
2.0385 1.2201 0.6166 0.6166 0.4197 0.3796 0.3796 0.1309 0.1502 0.0495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 949.23287531
-Hartree energ DENC = -2678.36985002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.96552299
PAW double counting = 3734.97919098 -3635.46497427
entropy T*S EENTRO = -0.24725246
eigenvalues EBANDS = -611.32816707
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.58666311 eV
energy without entropy = -83.33941065 energy(sigma->0) = -83.50424563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) : 0.1057260E+00 (-0.1786781E-01)
number of electron 64.0000034 magnetization
augmentation part -0.4113366 magnetization
Broyden mixing:
rms(total) = 0.74558E+00 rms(broyden)= 0.74557E+00
rms(prec ) = 0.10175E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5996
2.0589 1.1703 0.7127 0.5341 0.5341 0.3510 0.3510 0.3016 0.3016 0.1312
0.1490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 949.23287531
-Hartree energ DENC = -2677.89182175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.95326210
PAW double counting = 3733.20863663 -3633.69237290
entropy T*S EENTRO = -0.24780689
eigenvalues EBANDS = -611.68970102
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.48093707 eV
energy without entropy = -83.23313019 energy(sigma->0) = -83.39833478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.4339504E-02 (-0.8327768E-03)
number of electron 64.0000034 magnetization
augmentation part -0.4241345 magnetization
Broyden mixing:
rms(total) = 0.74697E+00 rms(broyden)= 0.74695E+00
rms(prec ) = 0.10282E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6777
2.1339 1.1889 1.1889 0.8177 0.5966 0.5966 0.3733 0.3733 0.3340 0.1312
0.1484 0.2498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 949.23287531
-Hartree energ DENC = -2678.35812867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.96342058
PAW double counting = 3732.19929251 -3632.67791833
entropy T*S EENTRO = -0.25337762
eigenvalues EBANDS = -611.23743179
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.48527658 eV
energy without entropy = -83.23189896 energy(sigma->0) = -83.40081737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 468
total energy-change (2. order) :-0.9643853E-01 (-0.8121202E-01)
number of electron 64.0000084 magnetization
augmentation part 0.0604372 magnetization
Broyden mixing:
rms(total) = 0.77774E+00 rms(broyden)= 0.77390E+00
rms(prec ) = 0.10585E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6771
2.1981 1.3584 1.0206 0.7679 0.7679 0.5183 0.5183 0.3880 0.3880 0.3579
0.1312 0.1484 0.2387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 949.23287531
-Hartree energ DENC = -2677.32355756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.88796108
PAW double counting = 3724.31551348 -3624.76252258
entropy T*S EENTRO = 0.00252224
eigenvalues EBANDS = -612.58049851
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.58171510 eV
energy without entropy = -83.58423734 energy(sigma->0) = -83.58255585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) : 0.1036670E+00 (-0.1126838E-01)
number of electron 64.0000067 magnetization
augmentation part -0.0776910 magnetization
Broyden mixing:
rms(total) = 0.27366E+00 rms(broyden)= 0.27329E+00
rms(prec ) = 0.40572E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6862
2.1959 1.7709 0.6814 0.6814 0.8391 0.5917 0.5917 0.6110 0.3800 0.3800
0.3638 0.1312 0.1484 0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 949.23287531
-Hartree energ DENC = -2678.73510940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.93890860
PAW double counting = 3727.71947704 -3628.18148904
entropy T*S EENTRO = -0.09221390
eigenvalues EBANDS = -611.00648819
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.47804815 eV
energy without entropy = -83.38583425 energy(sigma->0) = -83.44731018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) : 0.1904970E-01 (-0.2467571E-02)
number of electron 64.0000058 magnetization
augmentation part -0.1727324 magnetization
Broyden mixing:
rms(total) = 0.34058E-01 rms(broyden)= 0.31088E-01
rms(prec ) = 0.48965E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7053
2.2746 1.9878 1.1332 0.7121 0.7121 0.5774 0.5774 0.4867 0.4867 0.3781
0.3781 0.3553 0.1312 0.1484 0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 949.23287531
-Hartree energ DENC = -2679.83579285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.96575742
PAW double counting = 3724.75836714 -3625.21800561
entropy T*S EENTRO = -0.17770991
eigenvalues EBANDS = -609.83048140
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.45899845 eV
energy without entropy = -83.28128854 energy(sigma->0) = -83.39976181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.1190487E-01 (-0.8779803E-03)
number of electron 64.0000061 magnetization
augmentation part -0.1538367 magnetization
Broyden mixing:
rms(total) = 0.86294E-01 rms(broyden)= 0.86148E-01
rms(prec ) = 0.11652E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7648
2.4180 2.4180 1.3283 0.8486 0.8486 0.6109 0.6109 0.5657 0.5657 0.3804
0.3804 0.3880 0.3533 0.1312 0.1484 0.2409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 949.23287531
-Hartree energ DENC = -2680.28113638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.96445563
PAW double counting = 3721.45051763 -3621.90456653
entropy T*S EENTRO = -0.17550817
eigenvalues EBANDS = -609.40353224
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.47090332 eV
energy without entropy = -83.29539514 energy(sigma->0) = -83.41240059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3732074E-02 (-0.4022061E-03)
number of electron 64.0000060 magnetization
augmentation part -0.1587502 magnetization
Broyden mixing:
rms(total) = 0.63884E-01 rms(broyden)= 0.63784E-01
rms(prec ) = 0.88765E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7853
2.5903 2.5903 1.5347 0.7745 0.7745 0.7189 0.5997 0.5997 0.5783 0.5783
0.3802 0.3802 0.3606 0.3697 0.1312 0.1484 0.2408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 949.23287531
-Hartree energ DENC = -2680.70425118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.97158755
PAW double counting = 3717.69326719 -3618.14592016
entropy T*S EENTRO = -0.17391410
eigenvalues EBANDS = -608.99427144
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.47463539 eV
energy without entropy = -83.30072129 energy(sigma->0) = -83.41666402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.6136517E-02 (-0.5919008E-03)
number of electron 64.0000062 magnetization
augmentation part -0.1332909 magnetization
Broyden mixing:
rms(total) = 0.13031E+00 rms(broyden)= 0.13025E+00
rms(prec ) = 0.17957E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8204
2.9692 2.5746 1.7196 0.8589 0.8589 0.7213 0.7213 0.6155 0.6155 0.5559
0.5559 0.3801 0.3801 0.1312 0.1484 0.2408 0.3530 0.3659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 949.23287531
-Hartree energ DENC = -2680.95666949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.97397550
PAW double counting = 3715.56984256 -3616.01891526
entropy T*S EENTRO = -0.16320738
eigenvalues EBANDS = -608.76466458
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.48077191 eV
energy without entropy = -83.31756452 energy(sigma->0) = -83.42636945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.7528089E-03 (-0.1513876E-02)
number of electron 64.0000056 magnetization
augmentation part -0.1905791 magnetization
Broyden mixing:
rms(total) = 0.53446E-01 rms(broyden)= 0.52687E-01
rms(prec ) = 0.71615E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8372
3.1951 2.6494 1.8267 0.9904 0.9904 0.7625 0.7625 0.5918 0.5918 0.5633
0.5633 0.3800 0.3800 0.1312 0.1484 0.2408 0.4055 0.3878 0.3464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 949.23287531
-Hartree energ DENC = -2681.48227873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.98897382
PAW double counting = 3716.25428569 -3616.70431516
entropy T*S EENTRO = -0.19438744
eigenvalues EBANDS = -608.22116403
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.48001910 eV
energy without entropy = -83.28563166 energy(sigma->0) = -83.41522329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.3599957E-02 (-0.9250785E-04)
number of electron 64.0000056 magnetization
augmentation part -0.1959469 magnetization
Broyden mixing:
rms(total) = 0.61621E-01 rms(broyden)= 0.61572E-01
rms(prec ) = 0.83959E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8734
3.7426 2.6337 1.8738 1.2993 0.9039 0.9039 0.7127 0.7127 0.6036 0.6036
0.5410 0.5410 0.3800 0.3800 0.1312 0.1484 0.2408 0.3819 0.3819 0.3519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 949.23287531
-Hartree energ DENC = -2681.62064618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.98900272
PAW double counting = 3716.40418556 -3616.85388001
entropy T*S EENTRO = -0.19542432
eigenvalues EBANDS = -608.08572358
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.48361906 eV
energy without entropy = -83.28819474 energy(sigma->0) = -83.41847762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.5440749E-03 (-0.7091188E-03)
number of electron 64.0000060 magnetization
augmentation part -0.1627444 magnetization
Broyden mixing:
rms(total) = 0.52843E-01 rms(broyden)= 0.52533E-01
rms(prec ) = 0.70579E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8883
4.1611 2.5677 1.8766 1.4981 0.9954 0.9954 0.7196 0.7196 0.5996 0.5996
0.5512 0.5512 0.3799 0.3799 0.1312 0.1484 0.2408 0.4127 0.4127 0.3572
0.3572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 949.23287531
-Hartree energ DENC = -2681.60558505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.98279598
PAW double counting = 3716.26019886 -3616.70747050
entropy T*S EENTRO = -0.18012981
eigenvalues EBANDS = -608.11283936
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.48416313 eV
energy without entropy = -83.30403332 energy(sigma->0) = -83.42411986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.8071373E-03 (-0.4697657E-04)
number of electron 64.0000059 magnetization
augmentation part -0.1663656 magnetization
Broyden mixing:
rms(total) = 0.29543E-01 rms(broyden)= 0.29519E-01
rms(prec ) = 0.40598E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9420
4.7981 2.6960 2.1710 1.6698 1.0007 0.8928 0.8928 0.7190 0.7190 0.5993
0.5993 0.5397 0.5397 0.3800 0.3800 0.1312 0.1484 0.4463 0.4463 0.2408
0.3567 0.3567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 949.23287531
-Hartree energ DENC = -2681.67790662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.98269774
PAW double counting = 3716.59296975 -3617.04055196
entropy T*S EENTRO = -0.18136775
eigenvalues EBANDS = -608.03967817
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.48497027 eV
energy without entropy = -83.30360252 energy(sigma->0) = -83.42451435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.8367880E-03 (-0.1391176E-03)
number of electron 64.0000057 magnetization
augmentation part -0.1820396 magnetization
Broyden mixing:
rms(total) = 0.20627E-01 rms(broyden)= 0.20471E-01
rms(prec ) = 0.27962E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0221
5.7977 3.0433 2.3019 1.7905 1.3819 0.8857 0.8857 0.7659 0.7237 0.7237
0.5984 0.5984 0.5318 0.5318 0.3800 0.3800 0.5308 0.1312 0.1484 0.2408
0.4235 0.3601 0.3540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 949.23287531
-Hartree energ DENC = -2681.80526186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.98427492
PAW double counting = 3716.78687525 -3617.23512103
entropy T*S EENTRO = -0.18933117
eigenvalues EBANDS = -607.90610991
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.48580706 eV
energy without entropy = -83.29647589 energy(sigma->0) = -83.42269667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.5980650E-03 (-0.4681670E-04)
number of electron 64.0000059 magnetization
augmentation part -0.1736969 magnetization
Broyden mixing:
rms(total) = 0.11674E-01 rms(broyden)= 0.11600E-01
rms(prec ) = 0.15398E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0339
6.0122 2.9958 2.4456 1.6793 1.6793 0.9194 0.9194 0.7532 0.7532 0.5977
0.5977 0.7294 0.7294 0.3800 0.3800 0.5263 0.5263 0.5342 0.1312 0.1484
0.2408 0.4194 0.3535 0.3608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 949.23287531
-Hartree energ DENC = -2681.81348132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.98216160
PAW double counting = 3716.65848885 -3617.10625695
entropy T*S EENTRO = -0.18540035
eigenvalues EBANDS = -607.90078370
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.48640512 eV
energy without entropy = -83.30100477 energy(sigma->0) = -83.42460500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.2334881E-03 (-0.2546425E-04)
number of electron 64.0000058 magnetization
augmentation part -0.1791607 magnetization
Broyden mixing:
rms(total) = 0.12587E-01 rms(broyden)= 0.12529E-01
rms(prec ) = 0.16842E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0943
6.4957 3.4713 2.5809 2.1088 1.6340 1.2044 0.8788 0.8788 0.7435 0.7435
0.5978 0.5978 0.7023 0.7023 0.3800 0.3800 0.5219 0.5219 0.5612 0.1312
0.1484 0.2408 0.4172 0.3534 0.3610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 949.23287531
-Hartree energ DENC = -2681.84318430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.98309583
PAW double counting = 3716.78909370 -3617.23722976
entropy T*S EENTRO = -0.18771450
eigenvalues EBANDS = -607.86956633
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.48663861 eV
energy without entropy = -83.29892410 energy(sigma->0) = -83.42406711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.1719537E-03 (-0.1468378E-04)
number of electron 64.0000058 magnetization
augmentation part -0.1746999 magnetization
Broyden mixing:
rms(total) = 0.52447E-02 rms(broyden)= 0.51894E-02
rms(prec ) = 0.69966E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1536
7.0818 3.8104 2.6671 2.2415 1.5925 1.5925 1.1679 0.8749 0.8749 0.7431
0.7431 0.5978 0.5978 0.7543 0.3800 0.3800 0.6005 0.6005 0.5205 0.5205
0.1312 0.1484 0.2408 0.4167 0.3534 0.3610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 949.23287531
-Hartree energ DENC = -2681.83474968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.98232184
PAW double counting = 3716.64353853 -3617.09137281
entropy T*S EENTRO = -0.18564273
eigenvalues EBANDS = -607.87977246
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.48681056 eV
energy without entropy = -83.30116783 energy(sigma->0) = -83.42492965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.1113687E-03 (-0.4321201E-05)
number of electron 64.0000058 magnetization
augmentation part -0.1768046 magnetization
Broyden mixing:
rms(total) = 0.32379E-02 rms(broyden)= 0.32206E-02
rms(prec ) = 0.43018E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2048
7.3527 4.2252 2.9499 2.4785 1.9285 1.5072 1.1698 1.1698 0.8494 0.8494
0.7413 0.7413 0.5979 0.5979 0.7568 0.3800 0.3800 0.5811 0.5811 0.5208
0.5208 0.1312 0.1484 0.2408 0.4164 0.3534 0.3611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 949.23287531
-Hartree energ DENC = -2681.84301589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.98272323
PAW double counting = 3716.65634484 -3617.10432445
entropy T*S EENTRO = -0.18651509
eigenvalues EBANDS = -607.87100132
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.48692193 eV
energy without entropy = -83.30040685 energy(sigma->0) = -83.42475024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.5153207E-04 (-0.1748922E-05)
number of electron 64.0000058 magnetization
augmentation part -0.1754582 magnetization
Broyden mixing:
rms(total) = 0.18654E-02 rms(broyden)= 0.18518E-02
rms(prec ) = 0.25730E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2235
7.5657 4.6480 2.7580 2.7080 1.8021 1.8021 1.2415 1.2415 0.8338 0.8338
0.7435 0.7435 0.5978 0.5978 0.7700 0.7700 0.1312 0.1484 0.3800 0.3800
0.5210 0.5210 0.5734 0.5734 0.2408 0.4164 0.3534 0.3611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 949.23287531
-Hartree energ DENC = -2681.83760658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.98249380
PAW double counting = 3716.62023550 -3617.06816173
entropy T*S EENTRO = -0.18591523
eigenvalues EBANDS = -607.87688598
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.48697346 eV
energy without entropy = -83.30105823 energy(sigma->0) = -83.42500172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.2316921E-04 (-0.5028347E-06)
number of electron 64.0000058 magnetization
augmentation part -0.1762150 magnetization
Broyden mixing:
rms(total) = 0.56110E-03 rms(broyden)= 0.55533E-03
rms(prec ) = 0.80941E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2579
7.9091 5.0042 2.8338 2.8338 2.1649 1.5200 1.5200 1.2133 0.9454 0.9454
0.8131 0.8131 0.7446 0.7446 0.5978 0.5978 0.1312 0.1484 0.3800 0.3800
0.5208 0.5208 0.6572 0.5842 0.5842 0.2408 0.4164 0.3534 0.3611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 949.23287531
-Hartree energ DENC = -2681.83925415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.98253897
PAW double counting = 3716.62914547 -3617.07709394
entropy T*S EENTRO = -0.18639903
eigenvalues EBANDS = -607.87480071
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.48699663 eV
energy without entropy = -83.30059760 energy(sigma->0) = -83.42486362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.9631768E-05 (-0.2400633E-06)
number of electron 64.0000058 magnetization
augmentation part -0.1762150 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 949.23287531
-Hartree energ DENC = -2681.83454272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.98237188
PAW double counting = 3716.64211987 -3617.09008009
entropy T*S EENTRO = -0.18609487
eigenvalues EBANDS = -607.87964708
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.48700626 eV
energy without entropy = -83.30091139 energy(sigma->0) = -83.42497464
--------------------------------------------------------------------------------------------------------
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 -73.1546 2 -73.3493 3 -74.1631 4 -96.1123 5 -93.4807
6 -94.2791 7 -94.8915 8 -95.5665 9 -93.4654 10 -78.9472
11 -40.1117 12 -41.2380 13 -40.1854 14 -49.5601 15 -40.5490
16 -39.8512 17 -39.7787 18 -41.8598 19 -40.8539 20 -41.7754
21 -39.5529 22 -42.6987 23 -46.0612 24 -42.4027 25 -39.3053
26 -40.9668 27 -39.2555 28 -41.0809 29 -40.0403
E-fermi : -4.8620 XC(G=0): -2.3275 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.9169 2.00000
2 -19.6741 2.00000
3 -18.3269 2.00000
4 -17.5481 2.00000
5 -16.8223 2.00000
6 -14.2632 2.00000
7 -12.3504 2.00000
8 -11.9728 2.00000
9 -11.8300 2.00000
10 -11.3921 2.00000
11 -11.0988 2.00000
12 -9.7007 2.00000
13 -8.5087 2.00000
14 -8.2998 2.00000
15 -8.1623 2.00000
16 -7.8657 2.00000
17 -7.6780 2.00000
18 -7.2278 2.00000
19 -6.8821 2.00000
20 -6.6971 2.00000
21 -6.5147 2.00000
22 -6.3899 2.00000
23 -6.3655 2.00000
24 -6.2506 2.00000
25 -6.0088 2.00000
26 -5.7829 2.00000
27 -5.4592 2.00020
28 -5.2093 2.03397
29 -5.0318 2.00322
30 -4.9454 1.64264
31 -4.9236 1.49482
32 -4.9096 1.39068
33 -4.8488 0.88915
34 -4.7977 0.48598
35 -4.7266 0.09709
36 -4.2306 -0.00008
37 -3.8831 -0.00000
38 -3.8447 -0.00000
39 -3.1387 -0.00000
40 -2.9999 -0.00000
41 -2.4881 -0.00000
42 -2.2669 -0.00000
43 -2.0504 -0.00000
44 -1.5570 -0.00000
45 -1.4721 -0.00000
46 -1.3078 -0.00000
47 -0.9311 -0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.9169 2.00000
2 -19.6740 2.00000
3 -18.3268 2.00000
4 -17.5481 2.00000
5 -16.8222 2.00000
6 -14.2631 2.00000
7 -12.3504 2.00000
8 -11.9724 2.00000
9 -11.8305 2.00000
10 -11.3904 2.00000
11 -11.1004 2.00000
12 -9.7006 2.00000
13 -8.5095 2.00000
14 -8.2999 2.00000
15 -8.1627 2.00000
16 -7.8678 2.00000
17 -7.6693 2.00000
18 -7.2367 2.00000
19 -6.8790 2.00000
20 -6.6869 2.00000
21 -6.5060 2.00000
22 -6.4018 2.00000
23 -6.3813 2.00000
24 -6.2480 2.00000
25 -6.0012 2.00000
26 -5.7816 2.00000
27 -5.4630 2.00018
28 -5.1990 2.03838
29 -5.0200 1.97497
30 -4.9721 1.79330
31 -4.9168 1.44509
32 -4.9036 1.34403
33 -4.8511 0.90844
34 -4.7726 0.32100
35 -4.7363 0.13522
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43 -2.0327 -0.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.9169 2.00000
2 -19.6740 2.00000
3 -18.3268 2.00000
4 -17.5480 2.00000
5 -16.8222 2.00000
6 -14.2631 2.00000
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19 -6.8820 2.00000
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23 -6.3702 2.00000
24 -6.2509 2.00000
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27 -5.4587 2.00020
28 -5.2093 2.03396
29 -5.0320 2.00358
30 -4.9451 1.64077
31 -4.9239 1.49709
32 -4.9088 1.38446
33 -4.8487 0.88809
34 -4.7998 0.50067
35 -4.7262 0.09542
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k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.9168 2.00000
2 -19.6739 2.00000
3 -18.3268 2.00000
4 -17.5480 2.00000
5 -16.8222 2.00000
6 -14.2631 2.00000
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8 -11.9724 2.00000
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11 -11.1003 2.00000
12 -9.7006 2.00000
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16 -7.8677 2.00000
17 -7.6692 2.00000
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19 -6.8791 2.00000
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27 -5.4625 2.00018
28 -5.1992 2.03832
29 -5.0203 1.97574
30 -4.9718 1.79181
31 -4.9166 1.44383
32 -4.9027 1.33711
33 -4.8513 0.90988
34 -4.7734 0.32602
35 -4.7362 0.13501
36 -4.2600 -0.00018
37 -3.8747 -0.00000
38 -3.8479 -0.00000
39 -3.1410 -0.00000
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46 -1.3121 -0.00000
47 -0.9061 -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
13.849 16.629 0.001 0.001 0.002 0.004 0.006 0.003
16.629 19.969 0.001 0.001 0.002 0.005 0.007 0.004
0.001 0.001 -7.266 0.013 -0.010 -10.059 0.020 -0.015
0.001 0.001 0.013 -7.233 0.000 0.020 -10.010 0.000
0.002 0.002 -0.010 0.000 -7.270 -0.015 0.000 -10.065
0.004 0.005 -10.059 0.020 -0.015 -13.276 0.030 -0.022
0.006 0.007 0.020 -10.010 0.000 0.030 -13.200 0.000
0.003 0.004 -0.015 0.000 -10.065 -0.022 0.000 -13.286
total augmentation occupancy for first ion, spin component: 1
4.100 -1.316 -0.259 -0.294 -0.214 0.050 0.066 0.085
-1.316 0.637 0.245 0.328 0.102 -0.029 -0.053 -0.051
-0.259 0.245 1.381 0.132 -0.185 -0.157 -0.004 0.027
-0.294 0.328 0.132 1.637 0.142 -0.004 -0.129 -0.038
-0.214 0.102 -0.185 0.142 1.595 0.029 -0.037 -0.224
0.050 -0.029 -0.157 -0.004 0.029 0.021 -0.001 -0.006
0.066 -0.053 -0.004 -0.129 -0.037 -0.001 0.014 0.009
0.085 -0.051 0.027 -0.038 -0.224 -0.006 0.009 0.036
------------------------ 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 54.94135 867.23282 27.05659 36.07545 8.70502 21.75889
Hartree 589.18694 1448.52857 644.20115 30.42933 9.70394 48.23679
E(xc) -212.10353 -211.61011 -212.13968 0.35023 -0.03688 -0.09641
Local -1286.99832 -2956.24055 -1312.46881 -70.55768 -26.75613 -65.90439
n-local 142.65718 134.06795 143.94883 -1.78823 -1.47328 -4.01466
augment -26.54217 -26.02233 -27.22655 -0.17591 0.72803 0.33695
Kinetic 721.09392 712.14613 711.92241 -0.80147 -1.41346 2.43967
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.2953468 -26.4282309 -19.2367698 -6.4682686 -10.5427562 2.7568466
in kB -9.1200583 -19.6031076 -14.2688502 -4.7978302 -7.8200764 2.0448875
external PRESSURE = -14.3306720 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
-----------------------------------------------------------------------------------------------
-.126E+03 -.372E+02 -.479E+02 0.126E+03 0.438E+02 0.591E+02 0.242E+01 -.742E+01 -.120E+02 -.162E-02 0.131E-02 0.162E-02
0.893E+02 0.496E+02 0.613E+02 -.836E+02 -.542E+02 -.758E+02 -.516E+01 0.605E+01 0.172E+02 0.247E-02 -.527E-03 0.363E-02
0.132E+02 -.722E+01 0.498E+00 -.153E+02 0.114E+02 0.103E+02 0.233E+01 -.581E+01 -.153E+02 0.276E-02 0.791E-03 0.544E-02
-.147E+02 -.290E+02 -.392E+02 0.176E+02 0.302E+02 0.360E+02 -.449E+01 -.180E+01 0.505E+01 0.966E-03 -.800E-03 0.131E-02
-.513E+02 0.373E+00 0.756E+02 0.499E+02 0.691E+01 -.714E+02 0.109E+02 -.592E+01 -.105E+02 0.563E-03 0.614E-03 0.281E-02
-.829E+02 0.422E+02 -.490E+01 0.842E+02 -.446E+02 0.528E+01 -.569E+01 0.255E+01 -.510E+01 -.921E-03 0.366E-03 0.819E-03
-.194E+01 0.263E+02 0.546E+02 -.144E+01 -.246E+02 -.556E+02 0.482E+01 -.311E+01 0.875E+00 0.135E-02 0.182E-02 0.570E-03
0.512E+02 -.799E+02 -.858E+02 -.479E+02 0.810E+02 0.779E+02 -.146E+02 0.302E+01 0.741E+01 0.195E-02 0.133E-02 0.307E-02
0.905E+02 0.483E+02 -.557E+02 -.933E+02 -.478E+02 0.619E+02 -.148E+01 -.193E+01 -.730E+01 0.143E-02 0.460E-03 0.101E-02
0.755E+02 -.254E+02 0.601E+02 -.765E+02 0.274E+02 -.611E+02 0.137E+01 -.283E+01 0.134E+01 0.547E-03 -.123E-02 -.466E-03
0.866E+01 -.224E+01 -.148E+02 -.772E+01 0.256E+01 0.135E+02 0.544E+00 0.183E+00 -.761E+00 0.159E-02 0.437E-03 -.217E-02
-.275E+02 -.257E+02 0.707E+01 0.265E+02 0.237E+02 -.638E+01 -.210E+00 -.413E+00 0.143E+00 -.449E-03 0.167E-04 0.473E-03
-.149E+02 -.410E+02 0.126E+02 0.152E+02 0.439E+02 -.131E+02 -.825E+00 -.269E+01 0.122E+00 0.135E-03 0.107E-04 0.105E-02
-.146E+02 0.160E+02 -.163E+02 0.226E+02 -.181E+02 0.828E+01 -.241E+01 -.113E+00 0.441E+01 0.943E-04 0.490E-03 0.390E-03
-.103E+02 0.494E+01 0.362E+02 0.102E+02 -.476E+01 -.351E+02 -.566E-01 0.456E+00 0.129E+01 0.349E-03 -.268E-04 0.337E-03
-.217E+02 0.859E+01 0.236E+02 0.215E+02 -.817E+01 -.223E+02 -.408E+00 0.331E+00 0.154E+01 -.246E-03 0.156E-04 0.114E-03
-.378E+01 0.263E+02 -.176E+01 0.468E+01 -.256E+02 0.226E+01 0.102E+01 0.981E+00 0.331E+00 -.258E-04 0.800E-04 0.295E-03
-.292E+02 0.942E+01 -.254E+02 0.321E+02 -.100E+02 0.289E+02 -.222E+01 0.550E+00 -.264E+01 -.238E-03 0.998E-05 0.164E-03
-.988E+01 0.141E+02 0.286E+02 0.920E+01 -.122E+02 -.265E+02 -.249E+00 0.978E+00 0.107E+01 0.142E-02 -.106E-02 -.116E-02
0.183E+02 0.306E+01 0.271E+02 -.183E+02 -.258E+01 -.260E+02 0.890E-01 -.279E-01 0.299E+00 0.701E-03 -.138E-02 0.963E-03
-.155E+02 0.551E+01 0.170E+02 0.144E+02 -.560E+01 -.164E+02 -.346E+00 -.330E-01 0.190E+00 0.219E-03 0.848E-04 -.123E-03
0.122E+02 -.201E+02 0.345E+02 -.162E+02 0.219E+02 -.389E+02 0.178E+01 -.631E+00 0.258E+01 0.706E-03 -.243E-03 0.111E-02
-.115E+02 0.305E+02 -.512E+02 0.105E+02 -.390E+02 0.650E+02 -.954E+00 0.383E+01 -.520E+01 0.812E-04 0.512E-03 0.120E-03
0.151E+02 -.269E+02 -.230E+02 -.150E+02 0.273E+02 0.235E+02 0.788E+00 -.181E+01 -.104E+01 0.120E-02 0.101E-02 0.995E-03
0.349E+02 -.110E+02 -.142E+02 -.352E+02 0.114E+02 0.134E+02 0.144E+01 -.709E+00 -.727E+00 0.258E-03 -.144E-04 0.233E-03
0.113E+02 0.210E+01 -.414E+02 -.986E+01 -.143E+01 0.461E+02 0.435E+00 -.391E+00 -.322E+01 0.279E-03 0.158E-03 -.105E-03
0.253E+02 0.235E+02 -.843E+01 -.243E+02 -.229E+02 0.776E+01 0.998E+00 0.110E+01 -.289E+00 0.177E-03 0.736E-04 0.242E-03
0.137E+02 -.385E+01 0.199E+02 -.130E+02 0.320E+01 -.185E+02 0.231E+00 0.901E-02 0.281E+00 -.143E-03 0.939E-03 -.996E-03
-.134E+02 0.129E+02 -.777E+01 0.135E+02 -.133E+02 0.805E+01 -.555E+00 0.159E+01 -.977E+00 0.755E-03 0.809E-03 0.744E-03
-----------------------------------------------------------------------------------------------
0.105E+02 0.140E+02 0.210E+02 0.444E-13 0.195E-13 -.657E-13 -.105E+02 -.140E+02 -.210E+02 0.164E-01 0.606E-02 0.225E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.62606 6.13851 6.79154 2.127441 -0.907462 -0.832034
13.02708 5.01668 6.13973 0.528321 1.379635 2.714756
14.16599 11.27986 5.05731 0.285545 -1.578628 -4.584637
0.16717 10.15010 8.88155 -1.558437 -0.650681 1.840820
0.91217 6.16501 5.91060 9.521399 1.358587 -6.295464
3.96414 4.40001 6.69757 -4.426819 0.123785 -4.726672
14.82230 2.73225 4.38636 1.436262 -1.408862 -0.127327
14.29461 6.34631 7.04420 -11.317554 4.204288 -0.487973
12.00664 4.58685 7.61968 -4.289845 -1.388794 -1.160550
11.85346 8.08133 3.30040 0.352812 -0.849896 0.393592
13.91138 9.70198 10.64004 1.480144 0.506574 -2.088451
3.59946 7.79419 6.09960 -1.183584 -2.379178 0.839584
1.24348 7.63595 5.80879 -0.472586 0.208830 -0.377081
0.14400 5.43645 7.29636 5.626204 -2.232752 -3.568229
0.88540 5.32175 4.18611 -0.111889 0.638798 2.362554
4.56970 4.06593 4.96703 -0.544624 0.756272 2.807438
2.58248 3.13613 6.44514 1.921685 1.673899 0.830497
4.87098 4.18490 7.78298 0.659513 -0.048249 0.879005
14.49992 10.22585 3.91345 -0.919160 2.914290 3.162459
12.53451 5.73842 4.31470 0.099094 0.449380 1.438532
2.14687 2.96419 3.06870 -1.440365 -0.117234 0.783691
14.54253 6.52934 5.49170 -2.229596 1.137411 -1.850990
0.11635 5.11449 7.86117 -1.965554 -4.651030 8.637551
13.81251 7.70342 7.87999 0.891632 -1.461324 -0.558258
10.58290 5.43144 8.16524 1.184079 -0.271113 -1.519877
12.04960 4.77720 9.03437 1.864156 0.271666 1.456239
10.88379 3.10985 7.84430 1.977055 1.729041 -0.958956
13.30737 0.48700 3.32574 0.954132 -0.629870 1.686166
0.34366 1.37713 5.32269 -0.449461 1.222618 -0.696385
-----------------------------------------------------------------------------------
total drift: 0.005232 -0.010464 0.001504
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -83.4870062637 eV
energy without entropy= -83.3009113920 energy(sigma->0) = -83.42497464
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.071 1.765 0.003 2.839
2 1.060 1.824 0.005 2.890
3 1.128 1.582 0.001 2.711
4 0.944 0.457 0.005 1.406
5 0.707 1.013 0.195 1.915
6 0.706 0.772 0.065 1.543
7 0.914 0.495 0.018 1.427
8 0.713 0.960 0.232 1.905
9 0.675 0.884 0.112 1.670
10 1.324 2.524 0.000 3.848
11 0.107 0.000 0.000 0.107
12 0.092 0.000 0.000 0.092
13 0.145 0.001 0.000 0.146
14 0.210 0.006 0.000 0.215
15 0.111 0.000 0.000 0.111
16 0.116 0.000 0.000 0.116
17 0.118 0.000 0.000 0.118
18 0.151 0.001 0.000 0.152
19 0.097 0.000 0.000 0.098
20 0.081 0.000 0.000 0.081
21 0.103 0.000 0.000 0.103
22 0.160 0.002 0.000 0.162
23 0.179 0.003 0.000 0.182
24 0.123 0.000 0.000 0.123
25 0.126 0.000 0.000 0.126
26 0.150 0.001 0.000 0.151
27 0.118 0.000 0.000 0.118
28 0.093 0.000 0.000 0.093
29 0.125 0.000 0.000 0.125
--------------------------------------------------
tot 11.65 12.29 0.64 24.57
total amount of memory used by VASP MPI-rank0 411358. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3191. 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): 31.547
User time (sec): 29.952
System time (sec): 1.595
Elapsed time (sec): 31.661
Maximum memory used (kb): 1227180.
Average memory used (kb): N/A
Minor page faults: 200348
Major page faults: 0
Voluntary context switches: 428