iterations/neb0_image08_iter293_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (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 2024.09.30 10:10:43
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 = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
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 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 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 = 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 = 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 = 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 O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 H 15Jun2001 :
energy of atom 3 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 0.474 0.213 0.494- 5 1.64 6 1.64
2 0.581 0.453 0.431- 6 1.64 8 1.64
3 0.319 0.355 0.663- 5 1.64 7 1.64
4 0.359 0.579 0.519- 7 1.65 8 1.65
5 0.334 0.214 0.580- 9 1.48 10 1.48 1 1.64 3 1.64
6 0.611 0.293 0.453- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.296 0.517 0.658- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.505 0.597 0.443- 16 1.49 17 1.49 2 1.64 4 1.65
9 0.336 0.104 0.679- 5 1.48
10 0.223 0.201 0.483- 5 1.48
11 0.663 0.238 0.325- 6 1.49
12 0.710 0.279 0.564- 6 1.49
13 0.151 0.548 0.659- 7 1.49
14 0.367 0.577 0.774- 7 1.49
15 0.319 0.913 0.469- 18 0.76
16 0.478 0.649 0.306- 8 1.49
17 0.591 0.689 0.522- 8 1.49
18 0.293 0.853 0.508- 15 0.76
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.474082720 0.212563190 0.494115480
0.580970010 0.452782310 0.430746410
0.318709310 0.354769950 0.662920580
0.359347790 0.579008410 0.518571810
0.334364170 0.214169850 0.579927030
0.610920430 0.293379860 0.453277150
0.296235550 0.517203750 0.657609880
0.504746560 0.597235450 0.442845040
0.336091300 0.104424750 0.679091800
0.222773690 0.200580770 0.483366650
0.663044440 0.238038800 0.325130000
0.709667530 0.279074780 0.564078320
0.150866640 0.547655470 0.659304190
0.367315900 0.577252030 0.773871880
0.318940530 0.912577450 0.469241660
0.477689350 0.649294800 0.306252410
0.591231430 0.689157550 0.522270980
0.293088790 0.853348600 0.508436520
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35
number of dos NEDOS = 301 number of ions NIONS = 18
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 4 4 10
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 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. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 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
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= -0.229E-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 = 16.00 28.09 1.00
Ionic Valenz
ZVAL = 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 50.0000 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 = 0.71E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 55.56 374.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744
Thomas-Fermi vector in A = 1.655972
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 10
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 : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.47408272 0.21256319 0.49411548
0.58097001 0.45278231 0.43074641
0.31870931 0.35476995 0.66292058
0.35934779 0.57900841 0.51857181
0.33436417 0.21416985 0.57992703
0.61092043 0.29337986 0.45327715
0.29623555 0.51720375 0.65760988
0.50474656 0.59723545 0.44284504
0.33609130 0.10442475 0.67909180
0.22277369 0.20058077 0.48336665
0.66304444 0.23803880 0.32513000
0.70966753 0.27907478 0.56407832
0.15086664 0.54765547 0.65930419
0.36731590 0.57725203 0.77387188
0.31894053 0.91257745 0.46924166
0.47768935 0.64929480 0.30625241
0.59123143 0.68915755 0.52227098
0.29308879 0.85334860 0.50843652
position of ions in cartesian coordinates (Angst):
4.74082720 2.12563190 4.94115480
5.80970010 4.52782310 4.30746410
3.18709310 3.54769950 6.62920580
3.59347790 5.79008410 5.18571810
3.34364170 2.14169850 5.79927030
6.10920430 2.93379860 4.53277150
2.96235550 5.17203750 6.57609880
5.04746560 5.97235450 4.42845040
3.36091300 1.04424750 6.79091800
2.22773690 2.00580770 4.83366650
6.63044440 2.38038800 3.25130000
7.09667530 2.79074780 5.64078320
1.50866640 5.47655470 6.59304190
3.67315900 5.77252030 7.73871880
3.18940530 9.12577450 4.69241660
4.77689350 6.49294800 3.06252410
5.91231430 6.89157550 5.22270980
2.93088790 8.53348600 5.08436520
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
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 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3749956E+03 (-0.1428655E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.44159235
-Hartree energ DENC = -2881.03079031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12157557
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00221136
eigenvalues EBANDS = -267.26377357
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.99563340 eV
energy without entropy = 374.99342205 energy(sigma->0) = 374.99489628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3713144E+03 (-0.3598622E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.44159235
-Hartree energ DENC = -2881.03079031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12157557
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00926887
eigenvalues EBANDS = -638.58521439
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.68125010 eV
energy without entropy = 3.67198123 energy(sigma->0) = 3.67816048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1001197E+03 (-0.9976521E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.44159235
-Hartree energ DENC = -2881.03079031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12157557
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01366796
eigenvalues EBANDS = -738.70933811
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.43847454 eV
energy without entropy = -96.45214249 energy(sigma->0) = -96.44303052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4807394E+01 (-0.4796072E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.44159235
-Hartree energ DENC = -2881.03079031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12157557
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01642924
eigenvalues EBANDS = -743.51949326
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.24586841 eV
energy without entropy = -101.26229765 energy(sigma->0) = -101.25134482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9502037E-01 (-0.9498341E-01)
number of electron 50.0000110 magnetization
augmentation part 2.7051039 magnetization
Broyden mixing:
rms(total) = 0.22763E+01 rms(broyden)= 0.22754E+01
rms(prec ) = 0.27787E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.44159235
-Hartree energ DENC = -2881.03079031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12157557
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01619904
eigenvalues EBANDS = -743.61428344
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34088878 eV
energy without entropy = -101.35708782 energy(sigma->0) = -101.34628846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8687100E+01 (-0.3090086E+01)
number of electron 50.0000094 magnetization
augmentation part 2.1388420 magnetization
Broyden mixing:
rms(total) = 0.11928E+01 rms(broyden)= 0.11925E+01
rms(prec ) = 0.13248E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1930
1.1930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.44159235
-Hartree energ DENC = -2983.20435697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.96052683
PAW double counting = 3166.06376873 -3104.46579989
entropy T*S EENTRO = 0.01778724
eigenvalues EBANDS = -638.10245855
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.65378907 eV
energy without entropy = -92.67157631 energy(sigma->0) = -92.65971815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8672361E+00 (-0.1714461E+00)
number of electron 50.0000091 magnetization
augmentation part 2.0515714 magnetization
Broyden mixing:
rms(total) = 0.47955E+00 rms(broyden)= 0.47949E+00
rms(prec ) = 0.58290E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2771
1.1145 1.4397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.44159235
-Hartree energ DENC = -3009.89758731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.15752582
PAW double counting = 4901.62166980 -4840.15909230
entropy T*S EENTRO = 0.01562279
eigenvalues EBANDS = -612.60143529
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78655294 eV
energy without entropy = -91.80217573 energy(sigma->0) = -91.79176054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3734976E+00 (-0.5369089E-01)
number of electron 50.0000091 magnetization
augmentation part 2.0702122 magnetization
Broyden mixing:
rms(total) = 0.16309E+00 rms(broyden)= 0.16308E+00
rms(prec ) = 0.22206E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4732
2.1934 1.1131 1.1131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.44159235
-Hartree energ DENC = -3025.49308180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.45526724
PAW double counting = 5675.52024850 -5614.07170473
entropy T*S EENTRO = 0.01398200
eigenvalues EBANDS = -597.91451010
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41305534 eV
energy without entropy = -91.42703734 energy(sigma->0) = -91.41771601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8249283E-01 (-0.1298051E-01)
number of electron 50.0000091 magnetization
augmentation part 2.0725682 magnetization
Broyden mixing:
rms(total) = 0.42127E-01 rms(broyden)= 0.42107E-01
rms(prec ) = 0.85178E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5818
2.4512 1.0980 1.0980 1.6800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.44159235
-Hartree energ DENC = -3041.25334344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45682226
PAW double counting = 5977.57565808 -5916.18180680
entropy T*S EENTRO = 0.01380975
eigenvalues EBANDS = -583.01844591
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33056251 eV
energy without entropy = -91.34437226 energy(sigma->0) = -91.33516576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) : 0.8697203E-02 (-0.4448582E-02)
number of electron 50.0000091 magnetization
augmentation part 2.0619824 magnetization
Broyden mixing:
rms(total) = 0.30233E-01 rms(broyden)= 0.30222E-01
rms(prec ) = 0.53116E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6640
2.5141 2.5141 0.9556 1.1681 1.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.44159235
-Hartree energ DENC = -3051.25739075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85005277
PAW double counting = 5991.90581525 -5930.52686309
entropy T*S EENTRO = 0.01413859
eigenvalues EBANDS = -573.38436163
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32186531 eV
energy without entropy = -91.33600390 energy(sigma->0) = -91.32657817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4978397E-02 (-0.1451637E-02)
number of electron 50.0000091 magnetization
augmentation part 2.0699994 magnetization
Broyden mixing:
rms(total) = 0.16149E-01 rms(broyden)= 0.16140E-01
rms(prec ) = 0.30614E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6730
2.8239 1.9910 1.9910 0.9389 1.1465 1.1465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.44159235
-Hartree energ DENC = -3052.47359559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74473948
PAW double counting = 5903.22924163 -5841.80007111
entropy T*S EENTRO = 0.01415453
eigenvalues EBANDS = -572.11805619
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32684370 eV
energy without entropy = -91.34099823 energy(sigma->0) = -91.33156188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2850790E-02 (-0.2774586E-03)
number of electron 50.0000091 magnetization
augmentation part 2.0697371 magnetization
Broyden mixing:
rms(total) = 0.11020E-01 rms(broyden)= 0.11019E-01
rms(prec ) = 0.19167E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8403
3.8774 2.5331 2.1532 1.1663 1.1663 0.9349 1.0509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.44159235
-Hartree energ DENC = -3055.46704783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85189722
PAW double counting = 5928.86393004 -5867.43469578
entropy T*S EENTRO = 0.01412181
eigenvalues EBANDS = -569.23464349
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32969449 eV
energy without entropy = -91.34381630 energy(sigma->0) = -91.33440176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3857459E-02 (-0.2756053E-03)
number of electron 50.0000091 magnetization
augmentation part 2.0658903 magnetization
Broyden mixing:
rms(total) = 0.58214E-02 rms(broyden)= 0.58154E-02
rms(prec ) = 0.96255E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8078
4.1225 2.3679 2.3679 0.9580 1.1882 1.1882 1.1349 1.1349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.44159235
-Hartree energ DENC = -3057.46348385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88560094
PAW double counting = 5934.27359222 -5872.84793531
entropy T*S EENTRO = 0.01418329
eigenvalues EBANDS = -567.27225280
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33355195 eV
energy without entropy = -91.34773524 energy(sigma->0) = -91.33827972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3100468E-02 (-0.8772055E-04)
number of electron 50.0000091 magnetization
augmentation part 2.0677451 magnetization
Broyden mixing:
rms(total) = 0.26632E-02 rms(broyden)= 0.26605E-02
rms(prec ) = 0.50521E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9860
5.7809 2.6923 2.4267 1.7658 1.1100 1.1100 0.9225 1.0329 1.0329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.44159235
-Hartree energ DENC = -3057.56427729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86908485
PAW double counting = 5931.43649243 -5870.00742933
entropy T*S EENTRO = 0.01424849
eigenvalues EBANDS = -567.16151513
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33665242 eV
energy without entropy = -91.35090091 energy(sigma->0) = -91.34140192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1665210E-02 (-0.2085471E-04)
number of electron 50.0000091 magnetization
augmentation part 2.0673903 magnetization
Broyden mixing:
rms(total) = 0.20632E-02 rms(broyden)= 0.20627E-02
rms(prec ) = 0.33883E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9403
6.1143 2.7637 2.1379 2.1379 1.1442 1.1442 0.9500 0.9500 1.0302 1.0302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.44159235
-Hartree energ DENC = -3057.81588409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87215169
PAW double counting = 5933.56770364 -5872.14121257
entropy T*S EENTRO = 0.01425372
eigenvalues EBANDS = -566.91207357
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33831763 eV
energy without entropy = -91.35257135 energy(sigma->0) = -91.34306887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.8475247E-03 (-0.1191195E-04)
number of electron 50.0000091 magnetization
augmentation part 2.0675731 magnetization
Broyden mixing:
rms(total) = 0.10725E-02 rms(broyden)= 0.10715E-02
rms(prec ) = 0.19532E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0466
6.9310 3.3067 2.5469 2.0235 1.4696 1.1357 1.1357 0.9466 0.9466 1.0351
1.0351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.44159235
-Hartree energ DENC = -3057.72549807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86398012
PAW double counting = 5930.41021139 -5868.98220517
entropy T*S EENTRO = 0.01421207
eigenvalues EBANDS = -566.99660905
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33916516 eV
energy without entropy = -91.35337723 energy(sigma->0) = -91.34390251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.6026041E-03 (-0.7255820E-05)
number of electron 50.0000091 magnetization
augmentation part 2.0672294 magnetization
Broyden mixing:
rms(total) = 0.12357E-02 rms(broyden)= 0.12353E-02
rms(prec ) = 0.16315E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9850
7.1153 3.4323 2.5483 2.1013 1.6666 1.1365 1.1365 0.9688 0.9688 0.9371
0.9371 0.8712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.44159235
-Hartree energ DENC = -3057.76975119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86692004
PAW double counting = 5932.53701162 -5871.10974937
entropy T*S EENTRO = 0.01420861
eigenvalues EBANDS = -566.95515103
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33976776 eV
energy without entropy = -91.35397637 energy(sigma->0) = -91.34450397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1008128E-03 (-0.7949745E-06)
number of electron 50.0000091 magnetization
augmentation part 2.0673043 magnetization
Broyden mixing:
rms(total) = 0.68998E-03 rms(broyden)= 0.68992E-03
rms(prec ) = 0.94595E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0932
7.4243 4.1227 2.5549 2.5549 1.8652 1.1446 1.1446 1.1752 1.1752 0.9645
0.9645 1.0602 1.0602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.44159235
-Hartree energ DENC = -3057.74109464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86531835
PAW double counting = 5931.41829156 -5869.99069860
entropy T*S EENTRO = 0.01422179
eigenvalues EBANDS = -566.98265059
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33986857 eV
energy without entropy = -91.35409036 energy(sigma->0) = -91.34460917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.1522333E-03 (-0.4537295E-05)
number of electron 50.0000091 magnetization
augmentation part 2.0672540 magnetization
Broyden mixing:
rms(total) = 0.78096E-03 rms(broyden)= 0.78007E-03
rms(prec ) = 0.99854E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0316
7.5562 4.4051 2.5637 2.5637 1.8769 1.1677 1.1677 1.1583 1.1583 1.1233
0.9515 0.9964 0.9964 0.7568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.44159235
-Hartree energ DENC = -3057.71742015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86453684
PAW double counting = 5930.41607752 -5868.98858441
entropy T*S EENTRO = 0.01424111
eigenvalues EBANDS = -567.00561527
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34002081 eV
energy without entropy = -91.35426192 energy(sigma->0) = -91.34476784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.5643766E-05 (-0.3730160E-06)
number of electron 50.0000091 magnetization
augmentation part 2.0672540 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.44159235
-Hartree energ DENC = -3057.72550241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86499503
PAW double counting = 5930.81049726 -5869.38302321
entropy T*S EENTRO = 0.01422883
eigenvalues EBANDS = -566.99796550
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34002645 eV
energy without entropy = -91.35425528 energy(sigma->0) = -91.34476939
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -79.7099 2 -79.7274 3 -79.7321 4 -79.7040 5 -93.1134
6 -93.1503 7 -93.1592 8 -93.1595 9 -39.6899 10 -39.6626
11 -39.6556 12 -39.6070 13 -39.7453 14 -39.6852 15 -40.4085
16 -39.6922 17 -39.6564 18 -40.4156
E-fermi : -5.6929 XC(G=0): -2.5862 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3382 2.00000
2 -23.8030 2.00000
3 -23.8006 2.00000
4 -23.2478 2.00000
5 -14.3257 2.00000
6 -13.1753 2.00000
7 -13.0014 2.00000
8 -11.0995 2.00000
9 -10.2820 2.00000
10 -9.6100 2.00000
11 -9.3028 2.00000
12 -9.2269 2.00000
13 -9.1533 2.00000
14 -9.0756 2.00000
15 -8.7476 2.00000
16 -8.6393 2.00000
17 -8.2046 2.00000
18 -7.5941 2.00000
19 -7.4922 2.00000
20 -7.2491 2.00000
21 -7.0791 2.00000
22 -6.8352 2.00000
23 -6.1851 2.00275
24 -6.1596 2.00471
25 -5.8562 1.98829
26 0.1717 0.00000
27 0.3717 0.00000
28 0.5585 0.00000
29 0.5789 0.00000
30 0.7688 0.00000
31 1.3098 0.00000
32 1.3724 0.00000
33 1.5201 0.00000
34 1.5609 0.00000
35 1.8147 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3386 2.00000
2 -23.8035 2.00000
3 -23.8011 2.00000
4 -23.2482 2.00000
5 -14.3259 2.00000
6 -13.1755 2.00000
7 -13.0019 2.00000
8 -11.1000 2.00000
9 -10.2805 2.00000
10 -9.6115 2.00000
11 -9.3025 2.00000
12 -9.2289 2.00000
13 -9.1535 2.00000
14 -9.0763 2.00000
15 -8.7474 2.00000
16 -8.6400 2.00000
17 -8.2052 2.00000
18 -7.5948 2.00000
19 -7.4935 2.00000
20 -7.2498 2.00000
21 -7.0796 2.00000
22 -6.8364 2.00000
23 -6.1859 2.00271
24 -6.1582 2.00485
25 -5.8616 2.00070
26 0.3164 0.00000
27 0.3388 0.00000
28 0.5415 0.00000
29 0.7351 0.00000
30 0.7563 0.00000
31 0.9384 0.00000
32 1.3817 0.00000
33 1.5066 0.00000
34 1.6044 0.00000
35 1.7723 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3386 2.00000
2 -23.8036 2.00000
3 -23.8010 2.00000
4 -23.2482 2.00000
5 -14.3253 2.00000
6 -13.1758 2.00000
7 -13.0033 2.00000
8 -11.0985 2.00000
9 -10.2418 2.00000
10 -9.6179 2.00000
11 -9.4733 2.00000
12 -9.2483 2.00000
13 -9.1700 2.00000
14 -8.8906 2.00000
15 -8.7303 2.00000
16 -8.6367 2.00000
17 -8.2219 2.00000
18 -7.5962 2.00000
19 -7.4934 2.00000
20 -7.2443 2.00000
21 -7.0793 2.00000
22 -6.8615 2.00000
23 -6.1881 2.00257
24 -6.1595 2.00472
25 -5.8534 1.98149
26 0.2591 0.00000
27 0.4013 0.00000
28 0.4955 0.00000
29 0.6396 0.00000
30 0.9545 0.00000
31 1.0648 0.00000
32 1.3847 0.00000
33 1.5855 0.00000
34 1.6676 0.00000
35 1.7722 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3387 2.00000
2 -23.8035 2.00000
3 -23.8010 2.00000
4 -23.2483 2.00000
5 -14.3258 2.00000
6 -13.1756 2.00000
7 -13.0017 2.00000
8 -11.0999 2.00000
9 -10.2820 2.00000
10 -9.6108 2.00000
11 -9.3033 2.00000
12 -9.2275 2.00000
13 -9.1537 2.00000
14 -9.0764 2.00000
15 -8.7482 2.00000
16 -8.6391 2.00000
17 -8.2056 2.00000
18 -7.5949 2.00000
19 -7.4930 2.00000
20 -7.2497 2.00000
21 -7.0787 2.00000
22 -6.8361 2.00000
23 -6.1872 2.00262
24 -6.1595 2.00472
25 -5.8583 1.99341
26 0.2537 0.00000
27 0.4928 0.00000
28 0.5349 0.00000
29 0.6942 0.00000
30 0.7538 0.00000
31 0.7908 0.00000
32 1.3519 0.00000
33 1.5020 0.00000
34 1.7116 0.00000
35 1.7773 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3386 2.00000
2 -23.8036 2.00000
3 -23.8010 2.00000
4 -23.2481 2.00000
5 -14.3253 2.00000
6 -13.1757 2.00000
7 -13.0035 2.00000
8 -11.0985 2.00000
9 -10.2399 2.00000
10 -9.6185 2.00000
11 -9.4734 2.00000
12 -9.2497 2.00000
13 -9.1704 2.00000
14 -8.8898 2.00000
15 -8.7299 2.00000
16 -8.6367 2.00000
17 -8.2219 2.00000
18 -7.5960 2.00000
19 -7.4937 2.00000
20 -7.2440 2.00000
21 -7.0794 2.00000
22 -6.8615 2.00000
23 -6.1885 2.00255
24 -6.1573 2.00494
25 -5.8580 1.99272
26 0.3508 0.00000
27 0.4669 0.00000
28 0.5449 0.00000
29 0.6279 0.00000
30 0.9506 0.00000
31 1.0523 0.00000
32 1.3232 0.00000
33 1.4533 0.00000
34 1.5114 0.00000
35 1.7267 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3386 2.00000
2 -23.8035 2.00000
3 -23.8011 2.00000
4 -23.2482 2.00000
5 -14.3253 2.00000
6 -13.1758 2.00000
7 -13.0034 2.00000
8 -11.0985 2.00000
9 -10.2415 2.00000
10 -9.6181 2.00000
11 -9.4734 2.00000
12 -9.2483 2.00000
13 -9.1705 2.00000
14 -8.8903 2.00000
15 -8.7303 2.00000
16 -8.6361 2.00000
17 -8.2223 2.00000
18 -7.5962 2.00000
19 -7.4931 2.00000
20 -7.2437 2.00000
21 -7.0784 2.00000
22 -6.8615 2.00000
23 -6.1897 2.00249
24 -6.1586 2.00481
25 -5.8548 1.98499
26 0.3387 0.00000
27 0.3636 0.00000
28 0.5689 0.00000
29 0.7218 0.00000
30 0.9514 0.00000
31 1.0654 0.00000
32 1.3507 0.00000
33 1.4206 0.00000
34 1.5163 0.00000
35 1.6719 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3387 2.00000
2 -23.8035 2.00000
3 -23.8010 2.00000
4 -23.2482 2.00000
5 -14.3259 2.00000
6 -13.1755 2.00000
7 -13.0019 2.00000
8 -11.1001 2.00000
9 -10.2802 2.00000
10 -9.6117 2.00000
11 -9.3024 2.00000
12 -9.2290 2.00000
13 -9.1536 2.00000
14 -9.0765 2.00000
15 -8.7475 2.00000
16 -8.6393 2.00000
17 -8.2057 2.00000
18 -7.5948 2.00000
19 -7.4933 2.00000
20 -7.2495 2.00000
21 -7.0787 2.00000
22 -6.8362 2.00000
23 -6.1873 2.00262
24 -6.1574 2.00493
25 -5.8631 2.00389
26 0.2933 0.00000
27 0.4204 0.00000
28 0.5597 0.00000
29 0.7569 0.00000
30 0.9090 0.00000
31 0.9763 0.00000
32 1.1444 0.00000
33 1.4207 0.00000
34 1.6926 0.00000
35 1.7638 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3382 2.00000
2 -23.8032 2.00000
3 -23.8006 2.00000
4 -23.2478 2.00000
5 -14.3252 2.00000
6 -13.1755 2.00000
7 -13.0033 2.00000
8 -11.0981 2.00000
9 -10.2395 2.00000
10 -9.6183 2.00000
11 -9.4730 2.00000
12 -9.2492 2.00000
13 -9.1705 2.00000
14 -8.8894 2.00000
15 -8.7297 2.00000
16 -8.6357 2.00000
17 -8.2221 2.00000
18 -7.5956 2.00000
19 -7.4931 2.00000
20 -7.2430 2.00000
21 -7.0782 2.00000
22 -6.8605 2.00000
23 -6.1894 2.00250
24 -6.1559 2.00509
25 -5.8590 1.99491
26 0.3646 0.00000
27 0.4409 0.00000
28 0.5607 0.00000
29 0.6828 0.00000
30 1.0684 0.00000
31 1.2254 0.00000
32 1.2978 0.00000
33 1.4662 0.00000
34 1.5751 0.00000
35 1.5976 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
13.684 -16.766 -0.039 -0.022 0.001 0.049 0.027 -0.002
-16.766 20.574 0.049 0.028 -0.002 -0.062 -0.035 0.002
-0.039 0.049 -10.250 0.010 -0.037 12.661 -0.013 0.049
-0.022 0.028 0.010 -10.253 0.061 -0.013 12.665 -0.082
0.001 -0.002 -0.037 0.061 -10.354 0.049 -0.082 12.801
0.049 -0.062 12.661 -0.013 0.049 -15.560 0.018 -0.066
0.027 -0.035 -0.013 12.665 -0.082 0.018 -15.565 0.110
-0.002 0.002 0.049 -0.082 12.801 -0.066 0.110 -15.748
total augmentation occupancy for first ion, spin component: 1
3.019 0.578 0.138 0.075 -0.006 0.056 0.030 -0.002
0.578 0.141 0.126 0.070 -0.004 0.025 0.014 -0.001
0.138 0.126 2.262 -0.023 0.073 0.276 -0.014 0.050
0.075 0.070 -0.023 2.290 -0.117 -0.014 0.285 -0.083
-0.006 -0.004 0.073 -0.117 2.482 0.050 -0.083 0.422
0.056 0.025 0.276 -0.014 0.050 0.038 -0.004 0.014
0.030 0.014 -0.014 0.285 -0.083 -0.004 0.041 -0.023
-0.002 -0.001 0.050 -0.083 0.422 0.014 -0.023 0.080
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 242.55902 1288.98386 -441.10339 -81.88543 -83.94227 -688.28393
Hartree 916.91962 1722.87790 417.94433 -59.02080 -52.72529 -447.19511
E(xc) -204.60105 -203.95646 -204.97795 -0.01820 -0.12985 -0.59297
Local -1736.92674 -3567.23845 -569.73655 140.54058 131.46166 1112.52679
n-local 15.00836 13.60568 15.46947 -0.00017 0.21917 0.66587
augment 7.57795 6.99318 8.09442 0.03760 0.11769 0.73282
Kinetic 749.19848 728.75901 763.78682 0.24638 5.06574 22.09603
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7313161 -2.4422329 -2.9897801 -0.1000449 0.0668476 -0.0505054
in kB -4.3760528 -3.9128902 -4.7901580 -0.1602897 0.1071017 -0.0809186
external PRESSURE = -4.3597003 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.355E+02 0.185E+03 0.637E+02 0.361E+02 -.201E+03 -.726E+02 -.471E+00 0.159E+02 0.883E+01 -.439E-03 -.997E-03 0.265E-03
-.162E+03 -.508E+02 0.106E+03 0.171E+03 0.537E+02 -.113E+03 -.919E+01 -.290E+01 0.696E+01 0.184E-04 0.109E-03 -.268E-03
0.917E+02 0.506E+02 -.183E+03 -.902E+02 -.550E+02 0.200E+03 -.149E+01 0.449E+01 -.173E+02 0.579E-03 -.495E-03 0.190E-02
0.115E+03 -.148E+03 0.553E+02 -.131E+03 0.156E+03 -.677E+02 0.158E+02 -.821E+01 0.124E+02 -.789E-03 0.429E-03 0.324E-03
0.111E+03 0.142E+03 -.239E+02 -.114E+03 -.144E+03 0.239E+02 0.253E+01 0.240E+01 0.263E-01 -.523E-03 0.141E-02 0.158E-02
-.166E+03 0.836E+02 0.429E+02 0.169E+03 -.851E+02 -.429E+02 -.310E+01 0.145E+01 -.773E-02 0.572E-03 -.158E-02 0.927E-04
0.104E+03 -.945E+02 -.133E+03 -.105E+03 0.964E+02 0.135E+03 0.114E+01 -.191E+01 -.219E+01 0.212E-03 -.173E-02 0.484E-03
-.700E+02 -.153E+03 0.772E+02 0.711E+02 0.156E+03 -.781E+02 -.119E+01 -.299E+01 0.850E+00 -.970E-03 0.183E-02 0.972E-04
0.871E+01 0.391E+02 -.344E+02 -.865E+01 -.416E+02 0.367E+02 -.333E-01 0.241E+01 -.218E+01 -.512E-04 -.107E-03 0.184E-03
0.443E+02 0.179E+02 0.274E+02 -.469E+02 -.182E+02 -.295E+02 0.241E+01 0.295E+00 0.209E+01 -.141E-03 -.353E-05 -.674E-05
-.286E+02 0.228E+02 0.418E+02 0.297E+02 -.240E+02 -.445E+02 -.112E+01 0.117E+01 0.274E+01 0.152E-03 -.227E-03 -.323E-03
-.442E+02 0.127E+02 -.285E+02 0.463E+02 -.130E+02 0.308E+02 -.208E+01 0.303E+00 -.234E+01 0.180E-03 -.702E-04 0.256E-03
0.500E+02 -.167E+02 -.128E+02 -.531E+02 0.173E+02 0.128E+02 0.314E+01 -.654E+00 -.397E-01 -.108E-03 -.377E-04 0.172E-03
-.988E+01 -.253E+02 -.483E+02 0.114E+02 0.265E+02 0.508E+02 -.151E+01 -.128E+01 -.247E+01 0.379E-04 0.366E-04 0.179E-03
0.245E+01 -.139E+02 0.172E+02 -.804E+00 0.176E+02 -.197E+02 -.170E+01 -.388E+01 0.259E+01 0.170E-03 0.619E-04 -.821E-05
0.122E+01 -.264E+02 0.480E+02 -.180E+01 0.275E+02 -.509E+02 0.589E+00 -.112E+01 0.295E+01 -.426E-04 0.251E-03 -.271E-03
-.342E+02 -.375E+02 -.161E+02 0.360E+02 0.394E+02 0.178E+02 -.183E+01 -.195E+01 -.168E+01 -.320E-04 0.296E-03 0.119E-03
0.186E+02 0.553E+01 -.760E+01 -.203E+02 -.932E+01 0.101E+02 0.171E+01 0.392E+01 -.258E+01 0.109E-03 -.733E-04 0.133E-03
-----------------------------------------------------------------------------------------------
-.359E+01 -.740E+01 -.865E+01 0.355E-13 -.178E-13 0.835E-13 0.357E+01 0.739E+01 0.866E+01 -.107E-02 -.898E-03 0.491E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74083 2.12563 4.94115 0.072432 -0.054407 -0.072788
5.80970 4.52782 4.30746 0.036725 0.034959 -0.044648
3.18709 3.54770 6.62921 -0.029561 0.062409 0.131818
3.59348 5.79008 5.18572 0.013591 0.035824 -0.019953
3.34364 2.14170 5.79927 -0.017306 0.032408 -0.003954
6.10920 2.93380 4.53277 0.099608 0.028507 -0.000571
2.96236 5.17204 6.57610 0.054145 0.042833 -0.016572
5.04747 5.97235 4.42845 -0.031559 -0.023911 0.022060
3.36091 1.04425 6.79092 0.028983 -0.069649 0.056703
2.22774 2.00581 4.83367 -0.113266 -0.038718 -0.067776
6.63044 2.38039 3.25130 -0.063901 -0.018094 0.077601
7.09668 2.79075 5.64078 0.002213 0.004528 -0.036820
1.50867 5.47655 6.59304 -0.007281 0.010139 -0.027035
3.67316 5.77252 7.73872 -0.026984 -0.036193 0.028992
3.18941 9.12577 4.69242 -0.054171 -0.118883 0.063677
4.77689 6.49295 3.06252 0.006362 -0.004917 0.037043
5.91231 6.89158 5.22271 -0.023475 -0.014254 -0.027023
2.93089 8.53349 5.08437 0.053445 0.127416 -0.100756
-----------------------------------------------------------------------------------
total drift: -0.023124 -0.014476 0.011523
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3400264503 eV
energy without entropy= -91.3542552796 energy(sigma->0) = -91.34476939
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.978 0.005 4.218
2 1.232 2.987 0.004 4.222
3 1.235 2.978 0.005 4.218
4 1.238 2.967 0.005 4.211
5 0.674 0.962 0.311 1.946
6 0.670 0.954 0.310 1.934
7 0.673 0.958 0.306 1.937
8 0.672 0.954 0.306 1.931
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.152 0.001 0.000 0.152
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.156 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.155 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.75 1.25 26.16
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 149.357
User time (sec): 148.585
System time (sec): 0.772
Elapsed time (sec): 149.548
Maximum memory used (kb): 889140.
Average memory used (kb): N/A
Minor page faults: 153673
Major page faults: 0
Voluntary context switches: 3039