./iterations/neb1_max2_image01_iter71_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 23:05:05
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 0.192 0.505 0.566- 5 2.01 6 2.22
2 0.852 0.430 0.525- 9 1.80 8 1.98
3 0.868 0.031 0.421-
4 0.076 0.807 0.688-
5 0.072 0.505 0.493- 13 1.52 14 1.66 1 2.01 8 2.31
6 0.278 0.354 0.554- 18 1.40 1 2.22
7 0.935 0.262 0.375- 29 1.16
8 0.940 0.536 0.587- 22 1.57 24 1.64 23 1.65 14 1.71 2 1.98 5 2.31
9 0.781 0.392 0.640- 26 1.38 2 1.80
10 0.937 0.479 0.288-
11 0.970 0.797 0.850-
12 0.267 0.633 0.530-
13 0.094 0.629 0.485- 5 1.52
14 0.028 0.446 0.605- 5 1.66 8 1.71
15 0.074 0.438 0.353-
16 0.321 0.333 0.415-
17 0.186 0.257 0.534-
18 0.335 0.343 0.646- 6 1.40
19 0.029 0.812 0.340-
20 0.820 0.500 0.354-
21 0.088 0.261 0.268-
22 0.957 0.550 0.459- 8 1.57
23 0.992 0.434 0.654- 8 1.65
24 0.907 0.647 0.655- 8 1.64
25 0.687 0.464 0.680-
26 0.793 0.407 0.753- 9 1.38
27 0.714 0.268 0.652-
28 0.840 0.089 0.292-
29 0.931 0.197 0.446- 7 1.16
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)
0.192400860 0.505019370 0.565951620
0.851690390 0.430021990 0.524641510
0.868403330 0.030998300 0.421173930
0.075981150 0.806962520 0.688080340
0.072292130 0.505143980 0.492507050
0.277536530 0.353825460 0.553894820
0.934832700 0.262022390 0.374654820
0.940345440 0.535533440 0.587175340
0.781166680 0.392011570 0.639890630
0.937423850 0.478639660 0.287621830
0.970490610 0.796948610 0.849928830
0.267085840 0.633477400 0.529751390
0.094496700 0.628546550 0.485496840
0.027995790 0.446170730 0.604813170
0.073797430 0.437750980 0.353256070
0.321095090 0.332567060 0.414933270
0.185686090 0.256667890 0.533886070
0.334823810 0.342617540 0.645560840
0.029340700 0.812238920 0.340097280
0.820296820 0.499550770 0.354362620
0.087526730 0.260867650 0.267935150
0.956757790 0.549630010 0.458898510
0.991744680 0.434055040 0.653661040
0.906609970 0.646574180 0.654808310
0.686546280 0.463512550 0.680252040
0.792572090 0.407234360 0.752760240
0.714189930 0.268278430 0.652242930
0.840231850 0.088894230 0.291906040
0.931074420 0.197154590 0.446276310
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)
0.19240086 0.50501937 0.56595162
0.85169039 0.43002199 0.52464151
0.86840333 0.03099830 0.42117393
0.07598115 0.80696252 0.68808034
0.07229213 0.50514398 0.49250705
0.27753653 0.35382546 0.55389482
0.93483270 0.26202239 0.37465482
0.94034544 0.53553344 0.58717534
0.78116668 0.39201157 0.63989063
0.93742385 0.47863966 0.28762183
0.97049061 0.79694861 0.84992883
0.26708584 0.63347740 0.52975139
0.09449670 0.62854655 0.48549684
0.02799579 0.44617073 0.60481317
0.07379743 0.43775098 0.35325607
0.32109509 0.33256706 0.41493327
0.18568609 0.25666789 0.53388607
0.33482381 0.34261754 0.64556084
0.02934070 0.81223892 0.34009728
0.82029682 0.49955077 0.35436262
0.08752673 0.26086765 0.26793515
0.95675779 0.54963001 0.45889851
0.99174468 0.43405504 0.65366104
0.90660997 0.64657418 0.65480831
0.68654628 0.46351255 0.68025204
0.79257209 0.40723436 0.75276024
0.71418993 0.26827843 0.65224293
0.84023185 0.08889423 0.29190604
0.93107442 0.19715459 0.44627631
position of ions in cartesian coordinates (Angst):
2.88601290 6.06023244 6.79141944
12.77535585 5.16026388 6.29569812
13.02604995 0.37197960 5.05408716
1.13971725 9.68355024 8.25696408
1.08438195 6.06172776 5.91008460
4.16304795 4.24590552 6.64673784
14.02249050 3.14426868 4.49585784
14.10518160 6.42640128 7.04610408
11.71750020 4.70413884 7.67868756
14.06135775 5.74367592 3.45146196
14.55735915 9.56338332 10.19914596
4.00628760 7.60172880 6.35701668
1.41745050 7.54255860 5.82596208
0.41993685 5.35404876 7.25775804
1.10696145 5.25301176 4.23907284
4.81642635 3.99080472 4.97919924
2.78529135 3.08001468 6.40663284
5.02235715 4.11141048 7.74673008
0.44011050 9.74686704 4.08116736
12.30445230 5.99460924 4.25235144
1.31290095 3.13041180 3.21522180
14.35136685 6.59556012 5.50678212
14.87617020 5.20866048 7.84393248
13.59914955 7.75889016 7.85769972
10.29819420 5.56215060 8.16302448
11.88858135 4.88681232 9.03312288
10.71284895 3.21934116 7.82691516
12.60347775 1.06673076 3.50287248
13.96611630 2.36585508 5.35531572
--------------------------------------------------------------------------------------------------------
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 411356. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3189. 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 2433
Maximum index for augmentation-charges 4335 (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) : 0.3457453E+03 (-0.1502997E+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 = 1131.99520392
-Hartree energ DENC = -2765.79633412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 63.76528552
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.02597984
eigenvalues EBANDS = -270.85824230
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 345.74531473 eV
energy without entropy = 345.77129457 energy(sigma->0) = 345.75397468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.3311814E+03 (-0.3185515E+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 = 1131.99520392
-Hartree energ DENC = -2765.79633412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 63.76528552
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.00857050
eigenvalues EBANDS = -602.07415243
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 14.56395493 eV
energy without entropy = 14.55538443 energy(sigma->0) = 14.56109810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1025688E+03 (-0.9478803E+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 = 1131.99520392
-Hartree energ DENC = -2765.79633412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 63.76528552
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.03642849
eigenvalues EBANDS = -704.67084353
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.00487817 eV
energy without entropy = -88.04130667 energy(sigma->0) = -88.01702100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 427
total energy-change (2. order) :-0.1132861E+02 (-0.1037762E+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 = 1131.99520392
-Hartree energ DENC = -2765.79633412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 63.76528552
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.04017257
eigenvalues EBANDS = -716.00319595
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.33348651 eV
energy without entropy = -99.37365908 energy(sigma->0) = -99.34687737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 537
total energy-change (2. order) :-0.4636186E+00 (-0.4591353E+00)
number of electron 63.9999900 magnetization
augmentation part 0.7130607 magnetization
Broyden mixing:
rms(total) = 0.22982E+01 rms(broyden)= 0.22968E+01
rms(prec ) = 0.28782E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1131.99520392
-Hartree energ DENC = -2765.79633412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 63.76528552
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.04466917
eigenvalues EBANDS = -716.47131112
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.79710509 eV
energy without entropy = -99.84177425 energy(sigma->0) = -99.81199481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.8799184E+01 (-0.5917627E+01)
number of electron 64.0000009 magnetization
augmentation part -1.2501580 magnetization
Broyden mixing:
rms(total) = 0.35053E+01 rms(broyden)= 0.35030E+01
rms(prec ) = 0.45718E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3627
0.3627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1131.99520392
-Hartree energ DENC = -2884.63689116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.62876751
PAW double counting = 2341.20118428 -2241.96927825
entropy T*S EENTRO = 0.01317093
eigenvalues EBANDS = -612.47443814
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.59628947 eV
energy without entropy = -108.60946039 energy(sigma->0) = -108.60067978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) : 0.1526790E+02 (-0.1449472E+01)
number of electron 63.9999913 magnetization
augmentation part -0.1787449 magnetization
Broyden mixing:
rms(total) = 0.19813E+01 rms(broyden)= 0.19794E+01
rms(prec ) = 0.26174E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3416
0.3416 0.3416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1131.99520392
-Hartree energ DENC = -2831.94914950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.51030461
PAW double counting = 2456.87507799 -2357.21938332
entropy T*S EENTRO = 0.07624410
eigenvalues EBANDS = -648.26267730
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.32838806 eV
energy without entropy = -93.40463216 energy(sigma->0) = -93.35380276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 419
total energy-change (2. order) : 0.3017235E+01 (-0.4629443E+00)
number of electron 63.9999901 magnetization
augmentation part 0.1053189 magnetization
Broyden mixing:
rms(total) = 0.15267E+01 rms(broyden)= 0.15232E+01
rms(prec ) = 0.21393E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3827
0.6400 0.2541 0.2541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1131.99520392
-Hartree energ DENC = -2833.54005129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.71465984
PAW double counting = 2567.93588059 -2468.30174655
entropy T*S EENTRO = -0.09249239
eigenvalues EBANDS = -643.66859881
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31115326 eV
energy without entropy = -90.21866086 energy(sigma->0) = -90.28032246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 505
total energy-change (2. order) : 0.2222508E+01 (-0.1124653E+01)
number of electron 63.9999923 magnetization
augmentation part -0.1197780 magnetization
Broyden mixing:
rms(total) = 0.11809E+01 rms(broyden)= 0.11781E+01
rms(prec ) = 0.16090E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6173
1.4920 0.4753 0.3129 0.1889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1131.99520392
-Hartree energ DENC = -2834.52588671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.17722010
PAW double counting = 2719.42935984 -2619.81147030
entropy T*S EENTRO = 0.02696767
eigenvalues EBANDS = -641.02603074
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.08864479 eV
energy without entropy = -88.11561246 energy(sigma->0) = -88.09763401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) : 0.3252291E-01 (-0.1994569E+00)
number of electron 63.9999963 magnetization
augmentation part -0.3819974 magnetization
Broyden mixing:
rms(total) = 0.15085E+01 rms(broyden)= 0.15045E+01
rms(prec ) = 0.20572E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6000
1.6729 0.4768 0.3433 0.3433 0.1637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1131.99520392
-Hartree energ DENC = -2856.11167671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.53072725
PAW double counting = 3124.86195440 -3025.32915880
entropy T*S EENTRO = -0.08206717
eigenvalues EBANDS = -620.56709621
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.05612188 eV
energy without entropy = -87.97405471 energy(sigma->0) = -88.02876615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) : 0.1296149E+01 (-0.4120408E+00)
number of electron 63.9999926 magnetization
augmentation part 0.0514524 magnetization
Broyden mixing:
rms(total) = 0.84380E+00 rms(broyden)= 0.84129E+00
rms(prec ) = 0.11490E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5981
1.8121 0.4369 0.4369 0.3669 0.3669 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1131.99520392
-Hartree energ DENC = -2853.71587820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.57067111
PAW double counting = 3260.13188535 -3160.56468004
entropy T*S EENTRO = 0.03213047
eigenvalues EBANDS = -621.85529702
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.75997297 eV
energy without entropy = -86.79210344 energy(sigma->0) = -86.77068313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.4714491E+00 (-0.2905591E-01)
number of electron 63.9999932 magnetization
augmentation part -0.1077995 magnetization
Broyden mixing:
rms(total) = 0.35967E+00 rms(broyden)= 0.35821E+00
rms(prec ) = 0.49172E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5806
1.8808 0.5422 0.4214 0.4214 0.3154 0.3154 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1131.99520392
-Hartree energ DENC = -2859.36165600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.81867816
PAW double counting = 3325.16757495 -3225.60101632
entropy T*S EENTRO = -0.02256563
eigenvalues EBANDS = -615.93073439
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.28852387 eV
energy without entropy = -86.26595824 energy(sigma->0) = -86.28100200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.8443937E-01 (-0.9588444E-01)
number of electron 63.9999928 magnetization
augmentation part -0.0492198 magnetization
Broyden mixing:
rms(total) = 0.63326E+00 rms(broyden)= 0.63281E+00
rms(prec ) = 0.86563E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6003
1.8035 0.7631 0.5715 0.5715 0.3374 0.3374 0.1688 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1131.99520392
-Hartree energ DENC = -2860.93069291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.94908424
PAW double counting = 3365.17072414 -3265.58992544
entropy T*S EENTRO = -0.01814393
eigenvalues EBANDS = -614.59520470
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.37296324 eV
energy without entropy = -86.35481932 energy(sigma->0) = -86.36691527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) : 0.2336674E+00 (-0.3335631E-01)
number of electron 63.9999935 magnetization
augmentation part -0.1878346 magnetization
Broyden mixing:
rms(total) = 0.17307E+00 rms(broyden)= 0.17048E+00
rms(prec ) = 0.21379E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6329
1.7725 1.3423 0.5284 0.5284 0.3538 0.3538 0.1687 0.3241 0.3241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1131.99520392
-Hartree energ DENC = -2864.42614221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.04976932
PAW double counting = 3374.20417682 -3274.63658324
entropy T*S EENTRO = -0.05668943
eigenvalues EBANDS = -610.91502247
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.13929586 eV
energy without entropy = -86.08260643 energy(sigma->0) = -86.12039939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.8921705E-02 (-0.1125110E-01)
number of electron 63.9999930 magnetization
augmentation part -0.1587407 magnetization
Broyden mixing:
rms(total) = 0.19522E+00 rms(broyden)= 0.19463E+00
rms(prec ) = 0.26889E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6787
1.8219 1.6793 0.5935 0.5935 0.5567 0.3689 0.3689 0.1687 0.3180 0.3180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1131.99520392
-Hartree energ DENC = -2865.50684460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.03274703
PAW double counting = 3388.32761114 -3288.73759823
entropy T*S EENTRO = -0.06051161
eigenvalues EBANDS = -609.84481665
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.14821757 eV
energy without entropy = -86.08770596 energy(sigma->0) = -86.12804703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.4938244E-02 (-0.8801331E-02)
number of electron 63.9999936 magnetization
augmentation part -0.1948157 magnetization
Broyden mixing:
rms(total) = 0.13035E+00 rms(broyden)= 0.12954E+00
rms(prec ) = 0.17410E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7021
2.1487 1.6030 0.8368 0.5769 0.5769 0.4842 0.3503 0.3503 0.1686 0.3137
0.3137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1131.99520392
-Hartree energ DENC = -2867.61318056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.09027355
PAW double counting = 3392.18265806 -3292.59563786
entropy T*S EENTRO = -0.06683682
eigenvalues EBANDS = -607.78175105
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.14327933 eV
energy without entropy = -86.07644250 energy(sigma->0) = -86.12100038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) : 0.4568362E-02 (-0.2596341E-02)
number of electron 63.9999933 magnetization
augmentation part -0.1608723 magnetization
Broyden mixing:
rms(total) = 0.43203E-01 rms(broyden)= 0.42925E-01
rms(prec ) = 0.63744E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7418
2.2636 1.8574 0.8717 0.5943 0.5943 0.6187 0.6187 0.3522 0.3522 0.1686
0.3049 0.3049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1131.99520392
-Hartree energ DENC = -2868.21175948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.11600363
PAW double counting = 3393.04760637 -3293.44635896
entropy T*S EENTRO = -0.06207996
eigenvalues EBANDS = -607.22331791
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.13871096 eV
energy without entropy = -86.07663100 energy(sigma->0) = -86.11801764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 411
total energy-change (2. order) :-0.7353080E-02 (-0.9181441E-03)
number of electron 63.9999932 magnetization
augmentation part -0.1581315 magnetization
Broyden mixing:
rms(total) = 0.98230E-01 rms(broyden)= 0.97969E-01
rms(prec ) = 0.13680E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7626
2.3001 1.8438 1.2937 0.5884 0.5884 0.6738 0.5662 0.5662 0.3534 0.3534
0.1686 0.3092 0.3092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1131.99520392
-Hartree energ DENC = -2869.13774629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.13392387
PAW double counting = 3383.46916703 -3283.86161207
entropy T*S EENTRO = -0.05889095
eigenvalues EBANDS = -606.33210098
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.14606404 eV
energy without entropy = -86.08717309 energy(sigma->0) = -86.12643373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.6196390E-03 (-0.7642665E-03)
number of electron 63.9999932 magnetization
augmentation part -0.1452232 magnetization
Broyden mixing:
rms(total) = 0.66761E-01 rms(broyden)= 0.66438E-01
rms(prec ) = 0.91675E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7857
2.2319 2.2319 1.1204 1.1204 0.7174 0.5780 0.5780 0.4617 0.4617 0.3535
0.3535 0.1686 0.3110 0.3110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1131.99520392
-Hartree energ DENC = -2869.74292089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.15356815
PAW double counting = 3377.54188442 -3277.93467042
entropy T*S EENTRO = -0.05773808
eigenvalues EBANDS = -605.74800223
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.14668368 eV
energy without entropy = -86.08894561 energy(sigma->0) = -86.12743766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3951123E-02 (-0.9287972E-03)
number of electron 63.9999933 magnetization
augmentation part -0.1745264 magnetization
Broyden mixing:
rms(total) = 0.73787E-01 rms(broyden)= 0.73503E-01
rms(prec ) = 0.10264E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8085
2.4708 2.4708 1.2379 1.2379 0.7434 0.5800 0.5800 0.5203 0.5203 0.3534
0.3534 0.1686 0.3086 0.3086 0.2731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1131.99520392
-Hartree energ DENC = -2870.61261161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.17354590
PAW double counting = 3373.68019380 -3274.07483490
entropy T*S EENTRO = -0.06370157
eigenvalues EBANDS = -604.89442178
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.15063480 eV
energy without entropy = -86.08693324 energy(sigma->0) = -86.12940095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.1441180E-02 (-0.3580681E-03)
number of electron 63.9999933 magnetization
augmentation part -0.1715140 magnetization
Broyden mixing:
rms(total) = 0.35982E-01 rms(broyden)= 0.35892E-01
rms(prec ) = 0.48055E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8397
2.9163 2.5348 1.5381 0.8313 0.8313 0.8091 0.5792 0.5792 0.5129 0.5129
0.1686 0.3533 0.3533 0.3091 0.3091 0.2961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1131.99520392
-Hartree energ DENC = -2871.13560824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.18345526
PAW double counting = 3370.04520665 -3270.44001133
entropy T*S EENTRO = -0.06260127
eigenvalues EBANDS = -604.38371242
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.15207598 eV
energy without entropy = -86.08947472 energy(sigma->0) = -86.13120890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.2559186E-02 (-0.2880317E-03)
number of electron 63.9999933 magnetization
augmentation part -0.1655604 magnetization
Broyden mixing:
rms(total) = 0.19751E-01 rms(broyden)= 0.19664E-01
rms(prec ) = 0.28899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8466
2.9783 2.4518 1.5711 1.0839 1.0839 0.5811 0.5811 0.6775 0.6775 0.1686
0.3533 0.3533 0.4997 0.4309 0.3076 0.3076 0.2847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1131.99520392
-Hartree energ DENC = -2871.57683082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.19311257
PAW double counting = 3368.33577184 -3268.72782059
entropy T*S EENTRO = -0.06219303
eigenvalues EBANDS = -603.95787049
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.15463517 eV
energy without entropy = -86.09244214 energy(sigma->0) = -86.13390416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1958072E-02 (-0.2579614E-03)
number of electron 63.9999933 magnetization
augmentation part -0.1592608 magnetization
Broyden mixing:
rms(total) = 0.11174E-01 rms(broyden)= 0.11123E-01
rms(prec ) = 0.17759E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8976
3.5741 2.4522 1.7145 1.2841 1.0196 1.0196 0.5805 0.5805 0.6326 0.6326
0.1686 0.3533 0.3533 0.4654 0.4268 0.3076 0.3076 0.2836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1131.99520392
-Hartree energ DENC = -2871.71997085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.19061042
PAW double counting = 3369.39790467 -3269.78767556
entropy T*S EENTRO = -0.06058505
eigenvalues EBANDS = -603.81807223
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.15659324 eV
energy without entropy = -86.09600819 energy(sigma->0) = -86.13639823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.1941875E-02 (-0.5924716E-04)
number of electron 63.9999933 magnetization
augmentation part -0.1628006 magnetization
Broyden mixing:
rms(total) = 0.16714E-01 rms(broyden)= 0.16696E-01
rms(prec ) = 0.23045E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0079
4.7836 2.5748 2.2526 1.3950 1.0492 0.9742 0.9742 0.5811 0.5811 0.6596
0.6596 0.1686 0.3533 0.3533 0.4463 0.4463 0.3076 0.3076 0.2824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1131.99520392
-Hartree energ DENC = -2872.07110937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.19496498
PAW double counting = 3369.82742646 -3270.21688494
entropy T*S EENTRO = -0.06114426
eigenvalues EBANDS = -603.47298334
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.15853512 eV
energy without entropy = -86.09739086 energy(sigma->0) = -86.13815370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1293546E-02 (-0.3648908E-04)
number of electron 63.9999933 magnetization
augmentation part -0.1597314 magnetization
Broyden mixing:
rms(total) = 0.11266E-01 rms(broyden)= 0.11170E-01
rms(prec ) = 0.15413E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0825
5.3793 2.8115 2.3590 1.6853 1.2357 1.0919 1.0919 0.5813 0.5813 0.7998
0.6830 0.6830 0.1686 0.3533 0.3533 0.4467 0.4467 0.3077 0.3077 0.2822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1131.99520392
-Hartree energ DENC = -2872.28890052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.19527510
PAW double counting = 3371.04855295 -3271.43784404
entropy T*S EENTRO = -0.06050290
eigenvalues EBANDS = -603.25760461
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.15982866 eV
energy without entropy = -86.09932576 energy(sigma->0) = -86.13966103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.7037801E-03 (-0.1503733E-04)
number of electron 63.9999933 magnetization
augmentation part -0.1621835 magnetization
Broyden mixing:
rms(total) = 0.16029E-02 rms(broyden)= 0.15398E-02
rms(prec ) = 0.23417E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1166
5.9340 2.9888 2.3623 1.7339 1.3791 1.1154 1.1154 0.8328 0.8328 0.5813
0.5813 0.6629 0.6629 0.1686 0.3533 0.3533 0.4466 0.4466 0.3077 0.3077
0.2822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1131.99520392
-Hartree energ DENC = -2872.40924252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.19595760
PAW double counting = 3371.61519417 -3272.00478092
entropy T*S EENTRO = -0.06116706
eigenvalues EBANDS = -603.13768908
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.16053244 eV
energy without entropy = -86.09936539 energy(sigma->0) = -86.14014342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.3247819E-03 (-0.3235300E-05)
number of electron 63.9999933 magnetization
augmentation part -0.1622163 magnetization
Broyden mixing:
rms(total) = 0.27812E-02 rms(broyden)= 0.27711E-02
rms(prec ) = 0.38239E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1772
6.4574 3.3252 2.4413 2.0686 1.3626 1.3626 1.0793 1.0793 0.7931 0.7931
0.5813 0.5813 0.6537 0.6537 0.1686 0.3533 0.3533 0.4465 0.4465 0.3077
0.3077 0.2822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1131.99520392
-Hartree energ DENC = -2872.44068332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.19574180
PAW double counting = 3371.74441965 -3272.13397025
entropy T*S EENTRO = -0.06110984
eigenvalues EBANDS = -603.10645062
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.16085722 eV
energy without entropy = -86.09974738 energy(sigma->0) = -86.14048728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.1992430E-03 (-0.1835984E-05)
number of electron 63.9999933 magnetization
augmentation part -0.1619383 magnetization
Broyden mixing:
rms(total) = 0.81964E-03 rms(broyden)= 0.80610E-03
rms(prec ) = 0.11414E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2037
6.7386 3.5106 2.5714 2.1567 1.4032 1.4032 1.1092 1.1092 0.8917 0.8240
0.8240 0.5813 0.5813 0.6577 0.6577 0.1686 0.3533 0.3533 0.4465 0.4465
0.3077 0.3077 0.2822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1131.99520392
-Hartree energ DENC = -2872.46884930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.19552482
PAW double counting = 3371.65188004 -3272.04133828
entropy T*S EENTRO = -0.06110973
eigenvalues EBANDS = -603.07835937
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.16105647 eV
energy without entropy = -86.09994673 energy(sigma->0) = -86.14068656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1075967E-03 (-0.7379108E-06)
number of electron 63.9999933 magnetization
augmentation part -0.1622788 magnetization
Broyden mixing:
rms(total) = 0.22675E-02 rms(broyden)= 0.22642E-02
rms(prec ) = 0.31816E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2576
7.2205 3.9403 2.6500 2.4165 1.6180 1.6180 1.1362 1.1362 0.9243 0.9243
0.5813 0.5813 0.7330 0.7330 0.6517 0.6517 0.1686 0.3533 0.3533 0.4465
0.4465 0.3077 0.3077 0.2822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1131.99520392
-Hartree energ DENC = -2872.48141478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.19557176
PAW double counting = 3371.50870113 -3271.89812957
entropy T*S EENTRO = -0.06108733
eigenvalues EBANDS = -603.06600063
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.16116406 eV
energy without entropy = -86.10007673 energy(sigma->0) = -86.14080162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 290
total energy-change (2. order) :-0.5598972E-04 (-0.7729873E-06)
number of electron 63.9999933 magnetization
augmentation part -0.1617065 magnetization
Broyden mixing:
rms(total) = 0.74499E-03 rms(broyden)= 0.73157E-03
rms(prec ) = 0.10224E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3065
7.4705 4.5207 2.6193 2.6193 1.9836 1.3775 1.3775 1.1220 1.1220 0.9398
0.9398 0.5813 0.5813 0.7209 0.7209 0.6496 0.6496 0.1686 0.3533 0.3533
0.4465 0.4465 0.3077 0.3077 0.2822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1131.99520392
-Hartree energ DENC = -2872.48230935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.19512795
PAW double counting = 3371.33773718 -3271.72714564
entropy T*S EENTRO = -0.06100472
eigenvalues EBANDS = -603.06482083
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.16122005 eV
energy without entropy = -86.10021533 energy(sigma->0) = -86.14088515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.3436757E-04 (-0.2796351E-06)
number of electron 63.9999933 magnetization
augmentation part -0.1618278 magnetization
Broyden mixing:
rms(total) = 0.16053E-03 rms(broyden)= 0.16022E-03
rms(prec ) = 0.24363E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3454
7.7324 4.8876 3.1086 2.5076 2.0775 1.5481 1.5481 1.1293 1.1293 0.9416
0.9416 0.8706 0.5813 0.5813 0.7168 0.7168 0.6486 0.6486 0.1686 0.3533
0.3533 0.4465 0.4465 0.3077 0.3077 0.2822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1131.99520392
-Hartree energ DENC = -2872.48917680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.19524925
PAW double counting = 3371.33275207 -3271.72218539
entropy T*S EENTRO = -0.06103170
eigenvalues EBANDS = -603.05805722
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.16125442 eV
energy without entropy = -86.10022272 energy(sigma->0) = -86.14091052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 258
total energy-change (2. order) :-0.1487308E-04 (-0.1610998E-06)
number of electron 63.9999933 magnetization
augmentation part -0.1617672 magnetization
Broyden mixing:
rms(total) = 0.54103E-03 rms(broyden)= 0.54060E-03
rms(prec ) = 0.74623E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3787
8.0003 5.2565 3.2797 2.3826 2.3826 1.6568 1.6568 1.1162 1.1162 1.0870
1.0870 0.5813 0.5813 0.8456 0.8456 0.6958 0.6958 0.6463 0.6463 0.1686
0.3533 0.3533 0.4465 0.4465 0.3077 0.3077 0.2822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1131.99520392
-Hartree energ DENC = -2872.49096614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.19527437
PAW double counting = 3371.31715352 -3271.70658520
entropy T*S EENTRO = -0.06101527
eigenvalues EBANDS = -603.05632593
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.16126929 eV
energy without entropy = -86.10025403 energy(sigma->0) = -86.14093087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 289
total energy-change (2. order) :-0.5763606E-05 (-0.1029262E-06)
number of electron 63.9999933 magnetization
augmentation part -0.1617672 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1131.99520392
-Hartree energ DENC = -2872.49289541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.19528707
PAW double counting = 3371.37447724 -3271.76391597
entropy T*S EENTRO = -0.06103764
eigenvalues EBANDS = -603.05438569
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.16127506 eV
energy without entropy = -86.10023741 energy(sigma->0) = -86.14092918
--------------------------------------------------------------------------------------------------------
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 -73.0720 2 -72.5767 3 -73.7506 4 -96.0969 5 -93.8384
6 -94.2582 7 -95.1096 8 -95.4599 9 -92.8508 10 -79.3293
11 -39.9143 12 -41.0045 13 -40.6514 14 -45.3275 15 -40.6778
16 -40.0128 17 -39.9255 18 -41.9879 19 -40.3184 20 -41.5069
21 -40.1685 22 -42.4095 23 -44.1403 24 -42.2071 25 -38.6711
26 -40.4812 27 -39.0208 28 -40.9184 29 -44.6574
E-fermi : -4.7183 XC(G=0): -2.3019 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.2477 2.00000
2 -18.7549 2.00000
3 -17.6745 2.00000
4 -16.6987 2.00000
5 -16.4774 2.00000
6 -13.3509 2.00000
7 -12.8956 2.00000
8 -12.4742 2.00000
9 -11.6691 2.00000
10 -11.5227 2.00000
11 -11.3437 2.00000
12 -9.6429 2.00000
13 -8.7331 2.00000
14 -8.3251 2.00000
15 -8.1230 2.00000
16 -7.7791 2.00000
17 -7.5969 2.00000
18 -7.2040 2.00000
19 -6.9185 2.00000
20 -6.7685 2.00000
21 -6.6394 2.00000
22 -6.4572 2.00000
23 -6.2093 2.00000
24 -6.1149 2.00000
25 -5.9016 2.00000
26 -5.6345 2.00000
27 -5.5282 2.00000
28 -5.2300 2.00177
29 -5.1178 2.01612
30 -4.9424 2.06709
31 -4.8083 1.68307
32 -4.7741 1.45266
33 -4.6774 0.66215
34 -4.6114 0.22295
35 -4.5333 -0.03101
36 -4.4666 -0.07058
37 -3.7370 -0.00000
38 -3.3887 -0.00000
39 -3.2147 -0.00000
40 -3.0308 -0.00000
41 -2.8258 -0.00000
42 -2.5355 -0.00000
43 -2.0609 -0.00000
44 -1.8923 -0.00000
45 -1.3650 -0.00000
46 -0.8423 -0.00000
47 -0.6914 -0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -20.2476 2.00000
2 -18.7549 2.00000
3 -17.6745 2.00000
4 -16.6987 2.00000
5 -16.4774 2.00000
6 -13.3508 2.00000
7 -12.8955 2.00000
8 -12.4742 2.00000
9 -11.6692 2.00000
10 -11.5227 2.00000
11 -11.3435 2.00000
12 -9.6429 2.00000
13 -8.7330 2.00000
14 -8.3253 2.00000
15 -8.1227 2.00000
16 -7.7791 2.00000
17 -7.5962 2.00000
18 -7.2029 2.00000
19 -6.9182 2.00000
20 -6.7708 2.00000
21 -6.6397 2.00000
22 -6.4564 2.00000
23 -6.2089 2.00000
24 -6.1148 2.00000
25 -5.9027 2.00000
26 -5.6315 2.00000
27 -5.5266 2.00000
28 -5.2262 2.00194
29 -5.1114 2.01785
30 -4.9566 2.07056
31 -4.8030 1.65078
32 -4.7850 1.53083
33 -4.6688 0.59494
34 -4.6165 0.25004
35 -4.5200 -0.04844
36 -4.4778 -0.07076
37 -3.7367 -0.00000
38 -3.3929 -0.00000
39 -3.2165 -0.00000
40 -3.0253 -0.00000
41 -2.8232 -0.00000
42 -2.5336 -0.00000
43 -2.0687 -0.00000
44 -1.8875 -0.00000
45 -1.3571 -0.00000
46 -0.8432 -0.00000
47 -0.6777 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -20.2476 2.00000
2 -18.7549 2.00000
3 -17.6745 2.00000
4 -16.6987 2.00000
5 -16.4774 2.00000
6 -13.3509 2.00000
7 -12.8955 2.00000
8 -12.4742 2.00000
9 -11.6691 2.00000
10 -11.5226 2.00000
11 -11.3436 2.00000
12 -9.6428 2.00000
13 -8.7331 2.00000
14 -8.3250 2.00000
15 -8.1229 2.00000
16 -7.7790 2.00000
17 -7.5968 2.00000
18 -7.2039 2.00000
19 -6.9183 2.00000
20 -6.7684 2.00000
21 -6.6393 2.00000
22 -6.4571 2.00000
23 -6.2095 2.00000
24 -6.1149 2.00000
25 -5.9019 2.00000
26 -5.6342 2.00000
27 -5.5278 2.00000
28 -5.2299 2.00178
29 -5.1174 2.01622
30 -4.9421 2.06695
31 -4.8082 1.68232
32 -4.7734 1.44720
33 -4.6780 0.66677
34 -4.6114 0.22302
35 -4.5328 -0.03178
36 -4.4639 -0.07027
37 -3.7371 -0.00000
38 -3.3881 -0.00000
39 -3.2148 -0.00000
40 -3.0330 -0.00000
41 -2.8279 -0.00000
42 -2.5358 -0.00000
43 -2.0611 -0.00000
44 -1.8930 -0.00000
45 -1.3635 -0.00000
46 -0.8413 -0.00000
47 -0.6791 -0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -20.2475 2.00000
2 -18.7549 2.00000
3 -17.6745 2.00000
4 -16.6987 2.00000
5 -16.4774 2.00000
6 -13.3508 2.00000
7 -12.8954 2.00000
8 -12.4742 2.00000
9 -11.6692 2.00000
10 -11.5226 2.00000
11 -11.3435 2.00000
12 -9.6429 2.00000
13 -8.7330 2.00000
14 -8.3252 2.00000
15 -8.1226 2.00000
16 -7.7789 2.00000
17 -7.5960 2.00000
18 -7.2027 2.00000
19 -6.9181 2.00000
20 -6.7708 2.00000
21 -6.6397 2.00000
22 -6.4563 2.00000
23 -6.2092 2.00000
24 -6.1148 2.00000
25 -5.9031 2.00000
26 -5.6314 2.00000
27 -5.5263 2.00000
28 -5.2261 2.00194
29 -5.1111 2.01794
30 -4.9560 2.07049
31 -4.8029 1.65014
32 -4.7849 1.53031
33 -4.6689 0.59608
34 -4.6162 0.24821
35 -4.5201 -0.04838
36 -4.4754 -0.07088
37 -3.7367 -0.00000
38 -3.3928 -0.00000
39 -3.2162 -0.00000
40 -3.0252 -0.00000
41 -2.8276 -0.00000
42 -2.5339 -0.00000
43 -2.0676 -0.00000
44 -1.8874 -0.00000
45 -1.3558 -0.00000
46 -0.8419 -0.00000
47 -0.6659 -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
13.840 16.619 0.001 0.001 0.002 0.003 0.005 0.002
16.619 19.957 0.001 0.001 0.002 0.003 0.006 0.003
0.001 0.001 -7.259 0.008 -0.010 -10.048 0.013 -0.015
0.001 0.001 0.008 -7.222 0.004 0.013 -9.992 0.007
0.002 0.002 -0.010 0.004 -7.260 -0.015 0.007 -10.050
0.003 0.003 -10.048 0.013 -0.015 -13.259 0.019 -0.023
0.005 0.006 0.013 -9.992 0.007 0.019 -13.173 0.010
0.002 0.003 -0.015 0.007 -10.050 -0.023 0.010 -13.262
total augmentation occupancy for first ion, spin component: 1
3.913 -1.181 -0.203 -0.262 -0.144 0.044 0.054 0.064
-1.181 0.535 0.175 0.288 0.047 -0.024 -0.041 -0.036
-0.203 0.175 1.363 0.088 -0.176 -0.156 -0.002 0.022
-0.262 0.288 0.088 1.623 0.148 -0.002 -0.115 -0.030
-0.144 0.047 -0.176 0.148 1.537 0.023 -0.030 -0.208
0.044 -0.024 -0.156 -0.002 0.023 0.021 -0.001 -0.004
0.054 -0.041 -0.002 -0.115 -0.030 -0.001 0.011 0.007
0.064 -0.036 0.022 -0.030 -0.208 -0.004 0.007 0.033
------------------------ 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 232.09092 718.04116 181.86096 143.37233 115.33665 -51.99178
Hartree 758.51573 1307.33323 806.63859 99.59925 108.61008 -20.09048
E(xc) -211.09759 -211.94546 -212.56459 0.16313 0.37404 -0.30635
Local -1623.98322 -2667.83252 -1636.31686 -244.11539 -229.30180 72.13787
n-local 130.74111 136.02968 149.81369 3.20776 -7.77867 -3.24161
augment -26.15401 -26.23722 -27.27302 -0.48231 0.83147 0.73271
Kinetic 707.29381 713.86379 719.12379 -4.29488 -1.04114 7.22844
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -27.1239621 -25.2780534 -13.2481445 -2.5501078 -12.9693807 4.4688003
in kB -20.1191653 -18.7499649 -9.8267948 -1.8915393 -9.6200221 3.3147271
external PRESSURE = -16.2319750 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
-----------------------------------------------------------------------------------------------
-.117E+03 -.362E+02 -.477E+02 0.115E+03 0.401E+02 0.573E+02 0.308E+01 -.463E+01 -.105E+02 0.243E-03 -.106E-03 0.655E-03
0.999E+02 0.209E+02 0.245E+02 -.974E+02 -.229E+02 -.417E+02 -.156E+01 0.318E+01 0.193E+02 -.574E-03 -.629E-03 0.719E-03
0.397E+02 0.620E+02 0.228E+01 -.395E+02 -.671E+02 0.576E+01 -.522E+00 0.710E+01 -.111E+02 -.127E-02 0.596E-03 0.614E-03
-.255E+02 -.443E+02 -.358E+02 0.288E+02 0.453E+02 0.337E+02 -.479E+01 -.140E+01 0.345E+01 -.234E-03 0.190E-03 0.613E-03
-.429E+02 -.774E+01 0.426E+02 0.458E+02 0.965E+01 -.409E+02 0.296E+01 -.133E+01 -.567E+01 0.266E-03 -.431E-03 0.924E-03
-.758E+02 0.477E+02 -.101E+01 0.772E+02 -.500E+02 0.203E+01 -.604E+01 0.304E+01 -.583E+01 0.107E-03 -.137E-03 0.122E-03
0.118E+01 0.402E+02 0.749E+02 -.195E+00 -.428E+02 -.717E+02 0.490E+00 0.121E+02 -.139E+02 -.660E-03 -.201E-02 0.978E-03
0.160E+02 -.864E+02 -.845E+02 -.221E+02 0.861E+02 0.798E+02 0.115E+01 -.172E+01 0.406E+01 -.363E-03 -.766E-04 0.741E-03
0.101E+03 0.399E+02 -.623E+02 -.103E+03 -.383E+02 0.692E+02 -.288E+01 -.269E+01 -.845E+01 -.789E-04 -.302E-03 0.202E-04
0.273E+02 -.419E+02 0.165E+03 -.234E+02 0.435E+02 -.170E+03 -.634E+01 -.193E+01 0.734E+01 -.718E-03 -.611E-03 0.393E-04
0.606E+01 -.608E+01 -.154E+02 -.505E+01 0.614E+01 0.141E+02 0.368E+00 0.146E-01 -.484E+00 0.412E-04 0.243E-04 -.190E-03
-.293E+02 -.262E+02 0.431E+01 0.279E+02 0.242E+02 -.390E+01 -.323E+00 -.450E+00 0.105E+00 0.383E-04 -.221E-04 0.131E-03
-.148E+02 -.409E+02 0.109E+02 0.151E+02 0.438E+02 -.113E+02 -.866E+00 -.265E+01 0.167E+00 0.141E-03 -.167E-03 0.412E-03
-.207E+02 0.189E+02 -.222E+02 0.252E+02 -.197E+02 0.199E+02 -.241E+01 0.980E+00 0.885E+00 -.300E-04 -.412E-04 0.123E-03
-.251E+02 0.817E+01 0.289E+02 0.247E+02 -.794E+01 -.283E+02 -.285E-01 0.594E+00 0.143E+01 0.200E-03 -.171E-03 0.125E-03
-.213E+02 0.901E+01 0.246E+02 0.212E+02 -.867E+01 -.235E+02 -.536E+00 0.279E+00 0.168E+01 0.395E-04 -.560E-04 0.279E-05
-.907E+00 0.286E+02 -.378E+00 0.170E+01 -.281E+02 0.846E+00 0.127E+01 0.105E+01 0.356E+00 -.400E-05 -.480E-04 0.304E-04
-.283E+02 0.905E+01 -.265E+02 0.316E+02 -.958E+01 0.307E+02 -.225E+01 0.322E+00 -.290E+01 0.521E-04 -.211E-04 0.342E-04
-.560E+01 -.850E+01 0.111E+02 0.544E+01 0.863E+01 -.109E+02 0.110E-01 0.228E-02 0.839E-01 -.182E-03 0.282E-03 0.877E-04
0.413E+02 -.141E+02 0.173E+02 -.390E+02 0.135E+02 -.175E+02 0.433E+00 -.849E-01 -.816E-01 -.327E-03 -.298E-04 0.196E-03
-.180E+02 0.127E+02 0.191E+02 0.169E+02 -.127E+02 -.184E+02 -.333E+00 -.359E-02 0.253E+00 0.596E-04 -.142E-03 0.349E-04
0.655E+01 -.291E+02 0.196E+02 -.699E+01 0.296E+02 -.229E+02 0.595E+00 -.332E+00 0.260E+01 -.131E-03 -.105E-03 0.375E-03
-.322E+01 0.222E+02 -.460E+02 -.832E+00 -.246E+02 0.523E+02 0.104E+01 0.214E+01 -.287E+01 -.470E-04 -.266E-04 0.622E-04
0.167E+02 -.311E+02 -.225E+02 -.164E+02 0.319E+02 0.231E+02 0.923E+00 -.189E+01 -.116E+01 -.266E-04 0.126E-03 0.141E-03
0.349E+02 -.132E+02 -.141E+02 -.351E+02 0.136E+02 0.134E+02 0.149E+01 -.779E+00 -.712E+00 0.135E-04 -.418E-04 0.426E-04
0.973E+01 0.410E+00 -.434E+02 -.786E+01 0.243E+00 0.495E+02 0.442E-01 -.507E+00 -.359E+01 -.578E-04 -.302E-04 -.312E-04
0.263E+02 0.249E+02 -.986E+01 -.255E+02 -.245E+02 0.931E+01 0.106E+01 0.132E+01 -.262E+00 0.223E-04 -.118E-03 -.250E-04
0.174E+02 0.290E+01 0.320E+02 -.167E+02 -.375E+01 -.298E+02 0.345E+00 -.136E+00 0.875E+00 0.516E-04 -.503E-03 0.980E-03
-.309E+01 0.231E+02 -.160E+02 0.207E+01 -.357E+02 0.297E+02 0.329E+00 0.369E+01 -.390E+01 -.384E-03 -.827E-03 0.140E-03
-----------------------------------------------------------------------------------------------
0.133E+02 -.153E+02 0.289E+02 -.116E-12 -.711E-13 -.959E-13 -.133E+02 0.153E+02 -.289E+02 -.381E-02 -.543E-02 0.810E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.88601 6.06023 6.79142 1.733933 -0.766414 -0.973596
12.77536 5.16026 6.29570 0.987968 1.211453 2.103505
13.02605 0.37198 5.05409 -0.356469 2.026209 -3.098621
1.13972 9.68355 8.25696 -1.447930 -0.376414 1.335509
1.08438 6.06173 5.91008 5.832131 0.577454 -3.910556
4.16305 4.24591 6.64674 -4.640428 0.703271 -4.800186
14.02249 3.14427 4.49586 1.477613 9.557862 -10.685422
14.10518 6.42640 7.04610 -4.978703 -2.076649 -0.706073
11.71750 4.70414 7.67869 -4.273215 -1.133289 -1.532584
14.06136 5.74368 3.45146 -2.415175 -0.384430 1.964869
14.55736 9.56338 10.19915 1.375106 0.074265 -1.799725
4.00629 7.60173 6.35702 -1.704517 -2.420852 0.513466
1.41745 7.54256 5.82596 -0.537267 0.203395 -0.224824
0.41994 5.35405 7.25776 2.052361 0.189719 -1.365403
1.10696 5.25301 4.23907 -0.505050 0.822590 2.033909
4.81643 3.99080 4.97920 -0.619812 0.617745 2.685571
2.78529 3.08001 6.40663 2.057704 1.554041 0.823903
5.02236 4.11141 7.74673 1.069668 -0.204863 1.340061
0.44011 9.74687 4.08117 -0.154499 0.133638 0.342790
12.30445 5.99461 4.25235 2.756459 -0.678551 -0.298863
1.31290 3.13041 3.21522 -1.453106 -0.009063 0.928991
14.35137 6.59556 5.50678 0.154493 0.152971 -0.670629
14.87617 5.20866 7.84393 -3.008785 -0.271244 3.417801
13.59915 7.75889 7.85770 1.163372 -1.119564 -0.510045
10.29819 5.56215 8.16302 1.264655 -0.357792 -1.508313
11.88858 4.88681 9.03312 1.907248 0.145264 2.507348
10.71285 3.21934 7.82692 1.826754 1.717343 -0.806053
12.60348 1.06673 3.50287 1.120877 -0.990802 3.097944
13.96612 2.36586 5.35532 -0.685385 -8.897291 9.795226
-----------------------------------------------------------------------------------
total drift: 0.001425 -0.004645 -0.001634
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -86.1612750579 eV
energy without entropy= -86.1002374130 energy(sigma->0) = -86.14092918
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.065 1.754 0.003 2.821
2 1.043 1.882 0.006 2.931
3 1.131 1.588 0.001 2.719
4 0.953 0.438 0.003 1.394
5 0.733 0.862 0.122 1.716
6 0.705 0.793 0.070 1.568
7 0.893 0.681 0.075 1.649
8 0.701 0.813 0.163 1.677
9 0.680 0.921 0.133 1.734
10 1.324 2.533 0.001 3.858
11 0.103 0.000 0.000 0.103
12 0.094 0.000 0.000 0.094
13 0.142 0.001 0.000 0.142
14 0.149 0.003 0.000 0.152
15 0.107 0.000 0.000 0.108
16 0.120 0.000 0.000 0.120
17 0.121 0.000 0.000 0.121
18 0.156 0.001 0.000 0.157
19 0.098 0.000 0.000 0.098
20 0.081 0.000 0.000 0.081
21 0.100 0.000 0.000 0.100
22 0.133 0.001 0.000 0.134
23 0.158 0.002 0.000 0.160
24 0.124 0.001 0.000 0.125
25 0.129 0.000 0.000 0.130
26 0.161 0.001 0.000 0.162
27 0.122 0.000 0.000 0.122
28 0.097 0.000 0.000 0.098
29 0.196 0.002 0.000 0.198
--------------------------------------------------
tot 11.62 12.28 0.58 24.47
total amount of memory used by VASP MPI-rank0 411356. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3189. kBytes
fftplans : 79712. kBytes
grid : 179635. kBytes
one-center: 89. kBytes
wavefun : 118731. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 29.659
User time (sec): 28.064
System time (sec): 1.595
Elapsed time (sec): 29.761
Maximum memory used (kb): 1207132.
Average memory used (kb): N/A
Minor page faults: 189285
Major page faults: 0
Voluntary context switches: 410