./iterations/neb0_image06_iter131_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 02:35:29
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 0.470 0.228 0.488- 5 1.64 6 1.65
2 0.566 0.475 0.424- 6 1.61 8 1.64
3 0.319 0.353 0.674- 5 1.64 7 1.65
4 0.344 0.571 0.518- 7 1.65 8 1.71
5 0.329 0.224 0.573- 9 1.48 10 1.50 3 1.64 1 1.64
6 0.602 0.320 0.450- 11 1.49 12 1.50 2 1.61 1 1.65
7 0.290 0.516 0.664- 14 1.49 13 1.49 3 1.65 4 1.65
8 0.491 0.620 0.446- 16 1.50 17 1.50 2 1.64 4 1.71
9 0.330 0.103 0.658- 5 1.48
10 0.214 0.223 0.476- 5 1.50
11 0.657 0.263 0.323- 6 1.49
12 0.702 0.318 0.561- 6 1.50
13 0.143 0.536 0.681- 7 1.49
14 0.365 0.582 0.775- 7 1.49
15 0.387 0.804 0.479-
16 0.481 0.677 0.308- 8 1.50
17 0.589 0.698 0.528- 8 1.50
18 0.330 0.759 0.506-
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)
0.470171210 0.228226970 0.488390340
0.566059420 0.475401860 0.424107870
0.319200440 0.353434000 0.673532630
0.344046940 0.571348940 0.517972740
0.329033530 0.224344530 0.572660770
0.601996920 0.320082050 0.449636910
0.290271280 0.515779280 0.664203110
0.491214580 0.619866870 0.445891000
0.330496950 0.102761560 0.657539300
0.214476840 0.222876780 0.476158200
0.656625110 0.263379270 0.322898280
0.702176890 0.318116560 0.561192050
0.143093980 0.535918440 0.680947180
0.364997950 0.581928570 0.774524680
0.386565950 0.804339480 0.479277320
0.480569950 0.677214670 0.308094900
0.589439520 0.698473400 0.527700690
0.329648610 0.759024670 0.506330000
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)
0.47017121 0.22822697 0.48839034
0.56605942 0.47540186 0.42410787
0.31920044 0.35343400 0.67353263
0.34404694 0.57134894 0.51797274
0.32903353 0.22434453 0.57266077
0.60199692 0.32008205 0.44963691
0.29027128 0.51577928 0.66420311
0.49121458 0.61986687 0.44589100
0.33049695 0.10276156 0.65753930
0.21447684 0.22287678 0.47615820
0.65662511 0.26337927 0.32289828
0.70217689 0.31811656 0.56119205
0.14309398 0.53591844 0.68094718
0.36499795 0.58192857 0.77452468
0.38656595 0.80433948 0.47927732
0.48056995 0.67721467 0.30809490
0.58943952 0.69847340 0.52770069
0.32964861 0.75902467 0.50633000
position of ions in cartesian coordinates (Angst):
4.70171210 2.28226970 4.88390340
5.66059420 4.75401860 4.24107870
3.19200440 3.53434000 6.73532630
3.44046940 5.71348940 5.17972740
3.29033530 2.24344530 5.72660770
6.01996920 3.20082050 4.49636910
2.90271280 5.15779280 6.64203110
4.91214580 6.19866870 4.45891000
3.30496950 1.02761560 6.57539300
2.14476840 2.22876780 4.76158200
6.56625110 2.63379270 3.22898280
7.02176890 3.18116560 5.61192050
1.43093980 5.35918440 6.80947180
3.64997950 5.81928570 7.74524680
3.86565950 8.04339480 4.79277320
4.80569950 6.77214670 3.08094900
5.89439520 6.98473400 5.27700690
3.29648610 7.59024670 5.06330000
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1351
Maximum index for augmentation-charges 4068 (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 : 632
total energy-change (2. order) : 0.3743998E+03 (-0.1430520E+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 = 1146.03589839
-Hartree energ DENC = -2937.72145768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50562128
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00639577
eigenvalues EBANDS = -267.13865236
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.39983186 eV
energy without entropy = 374.40622763 energy(sigma->0) = 374.40196378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) :-0.3705581E+03 (-0.3586031E+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 = 1146.03589839
-Hartree energ DENC = -2937.72145768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50562128
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00153733
eigenvalues EBANDS = -637.70468884
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.84172849 eV
energy without entropy = 3.84019115 energy(sigma->0) = 3.84121604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9958395E+02 (-0.9926484E+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 = 1146.03589839
-Hartree energ DENC = -2937.72145768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50562128
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01657274
eigenvalues EBANDS = -737.30367159
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.74221887 eV
energy without entropy = -95.75879160 energy(sigma->0) = -95.74774311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4549358E+01 (-0.4534659E+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 = 1146.03589839
-Hartree energ DENC = -2937.72145768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50562128
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02010266
eigenvalues EBANDS = -741.85655980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29157715 eV
energy without entropy = -100.31167981 energy(sigma->0) = -100.29827804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) :-0.9232260E-01 (-0.9227794E-01)
number of electron 50.0000005 magnetization
augmentation part 2.6945521 magnetization
Broyden mixing:
rms(total) = 0.22486E+01 rms(broyden)= 0.22477E+01
rms(prec ) = 0.27500E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.03589839
-Hartree energ DENC = -2937.72145768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50562128
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01976372
eigenvalues EBANDS = -741.94854346
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.38389975 eV
energy without entropy = -100.40366347 energy(sigma->0) = -100.39048766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8523020E+01 (-0.3079967E+01)
number of electron 50.0000005 magnetization
augmentation part 2.1269501 magnetization
Broyden mixing:
rms(total) = 0.11733E+01 rms(broyden)= 0.11730E+01
rms(prec ) = 0.13034E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1844
1.1844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.03589839
-Hartree energ DENC = -3039.66908790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.20010574
PAW double counting = 3132.03470533 -3070.40498145
entropy T*S EENTRO = 0.02024834
eigenvalues EBANDS = -636.71291966
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.86088001 eV
energy without entropy = -91.88112835 energy(sigma->0) = -91.86762946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8032475E+00 (-0.1710273E+00)
number of electron 50.0000006 magnetization
augmentation part 2.0379812 magnetization
Broyden mixing:
rms(total) = 0.48068E+00 rms(broyden)= 0.48061E+00
rms(prec ) = 0.58582E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2678
1.1267 1.4088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.03589839
-Hartree energ DENC = -3066.30343194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.28555252
PAW double counting = 4802.11635405 -4740.60141286
entropy T*S EENTRO = 0.01652596
eigenvalues EBANDS = -611.24226978
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05763247 eV
energy without entropy = -91.07415843 energy(sigma->0) = -91.06314112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3771861E+00 (-0.5282601E-01)
number of electron 50.0000006 magnetization
augmentation part 2.0602118 magnetization
Broyden mixing:
rms(total) = 0.16731E+00 rms(broyden)= 0.16730E+00
rms(prec ) = 0.22933E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4691
2.1919 1.1077 1.1077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.03589839
-Hartree energ DENC = -3081.85664405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.51612082
PAW double counting = 5530.94916864 -5469.43254620
entropy T*S EENTRO = 0.01383297
eigenvalues EBANDS = -596.54142814
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68044637 eV
energy without entropy = -90.69427934 energy(sigma->0) = -90.68505736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9188946E-01 (-0.1330217E-01)
number of electron 50.0000005 magnetization
augmentation part 2.0609667 magnetization
Broyden mixing:
rms(total) = 0.42177E-01 rms(broyden)= 0.42156E-01
rms(prec ) = 0.87210E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5410
2.3998 1.0884 1.0884 1.5876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.03589839
-Hartree energ DENC = -3098.46242924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53743653
PAW double counting = 5832.83100959 -5771.37061592
entropy T*S EENTRO = 0.01289133
eigenvalues EBANDS = -580.80789879
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58855692 eV
energy without entropy = -90.60144825 energy(sigma->0) = -90.59285403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.1013701E-01 (-0.3923135E-02)
number of electron 50.0000005 magnetization
augmentation part 2.0521854 magnetization
Broyden mixing:
rms(total) = 0.28770E-01 rms(broyden)= 0.28760E-01
rms(prec ) = 0.53990E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6540
2.5111 2.5111 0.9547 1.1466 1.1466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.03589839
-Hartree energ DENC = -3107.73696243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89656283
PAW double counting = 5845.67974365 -5784.22896051
entropy T*S EENTRO = 0.01262522
eigenvalues EBANDS = -571.87247826
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57841991 eV
energy without entropy = -90.59104513 energy(sigma->0) = -90.58262832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4036603E-02 (-0.9731314E-03)
number of electron 50.0000005 magnetization
augmentation part 2.0578271 magnetization
Broyden mixing:
rms(total) = 0.14800E-01 rms(broyden)= 0.14793E-01
rms(prec ) = 0.30348E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5903
2.6723 2.1443 1.4345 0.9709 1.1599 1.1599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.03589839
-Hartree energ DENC = -3110.11663046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84935897
PAW double counting = 5762.66214477 -5701.16767513
entropy T*S EENTRO = 0.01250575
eigenvalues EBANDS = -569.49321001
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58245651 eV
energy without entropy = -90.59496226 energy(sigma->0) = -90.58662510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.2418231E-02 (-0.1996685E-03)
number of electron 50.0000005 magnetization
augmentation part 2.0570514 magnetization
Broyden mixing:
rms(total) = 0.93934E-02 rms(broyden)= 0.93928E-02
rms(prec ) = 0.20087E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7530
3.4824 2.5462 1.9573 1.1362 1.1362 0.9691 1.0437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.03589839
-Hartree energ DENC = -3112.54932032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93612984
PAW double counting = 5782.92838233 -5721.43408537
entropy T*S EENTRO = 0.01241237
eigenvalues EBANDS = -567.14944318
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58487475 eV
energy without entropy = -90.59728712 energy(sigma->0) = -90.58901220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.4340151E-02 (-0.1635180E-03)
number of electron 50.0000005 magnetization
augmentation part 2.0564397 magnetization
Broyden mixing:
rms(total) = 0.58349E-02 rms(broyden)= 0.58328E-02
rms(prec ) = 0.10686E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7096
3.6084 2.3733 2.2778 0.9384 1.1158 1.1158 1.1238 1.1238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.03589839
-Hartree energ DENC = -3114.42499294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94937449
PAW double counting = 5777.76093603 -5716.26020350
entropy T*S EENTRO = 0.01234157
eigenvalues EBANDS = -565.29772014
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58921490 eV
energy without entropy = -90.60155647 energy(sigma->0) = -90.59332875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.2501198E-02 (-0.4569674E-04)
number of electron 50.0000005 magnetization
augmentation part 2.0561213 magnetization
Broyden mixing:
rms(total) = 0.29417E-02 rms(broyden)= 0.29402E-02
rms(prec ) = 0.65257E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8539
5.0646 2.6167 2.3459 0.9199 1.1433 1.1720 1.1720 1.1252 1.1252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.03589839
-Hartree energ DENC = -3114.95673909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95854570
PAW double counting = 5783.08413828 -5721.58516418
entropy T*S EENTRO = 0.01237151
eigenvalues EBANDS = -564.77591792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59171609 eV
energy without entropy = -90.60408761 energy(sigma->0) = -90.59583993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2584501E-02 (-0.3385630E-04)
number of electron 50.0000005 magnetization
augmentation part 2.0554383 magnetization
Broyden mixing:
rms(total) = 0.29087E-02 rms(broyden)= 0.29075E-02
rms(prec ) = 0.45335E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8678
5.6086 2.7007 2.4241 1.6901 0.9672 0.9672 1.0815 1.0815 1.0783 1.0783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.03589839
-Hartree energ DENC = -3115.38130810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96312183
PAW double counting = 5787.54009929 -5726.04323190
entropy T*S EENTRO = 0.01238793
eigenvalues EBANDS = -564.35641923
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59430060 eV
energy without entropy = -90.60668852 energy(sigma->0) = -90.59842990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.1287793E-02 (-0.1294517E-04)
number of electron 50.0000005 magnetization
augmentation part 2.0556380 magnetization
Broyden mixing:
rms(total) = 0.14493E-02 rms(broyden)= 0.14490E-02
rms(prec ) = 0.24907E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0026
6.7989 3.1463 2.5541 1.9784 1.0802 1.0802 1.1585 1.1585 1.1982 0.9214
0.9543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.03589839
-Hartree energ DENC = -3115.40324668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95752104
PAW double counting = 5785.16563643 -5723.66820909
entropy T*S EENTRO = 0.01237626
eigenvalues EBANDS = -564.33071594
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59558839 eV
energy without entropy = -90.60796465 energy(sigma->0) = -90.59971381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.8254926E-03 (-0.1040038E-04)
number of electron 50.0000005 magnetization
augmentation part 2.0561183 magnetization
Broyden mixing:
rms(total) = 0.11412E-02 rms(broyden)= 0.11406E-02
rms(prec ) = 0.15853E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9684
6.9615 3.3168 2.4830 2.1642 1.0680 1.0680 1.3444 1.1218 1.1218 0.9312
1.0202 1.0202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.03589839
-Hartree energ DENC = -3115.30939896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95049303
PAW double counting = 5783.21284850 -5721.71434705
entropy T*S EENTRO = 0.01237746
eigenvalues EBANDS = -564.41943645
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59641388 eV
energy without entropy = -90.60879134 energy(sigma->0) = -90.60053970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2406880E-03 (-0.1864827E-05)
number of electron 50.0000005 magnetization
augmentation part 2.0560394 magnetization
Broyden mixing:
rms(total) = 0.52290E-03 rms(broyden)= 0.52278E-03
rms(prec ) = 0.75196E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1007
7.5921 4.2112 2.6794 2.4832 1.7516 1.0754 1.0754 1.1789 1.1789 1.1041
1.1041 0.9372 0.9372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.03589839
-Hartree energ DENC = -3115.29963371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95008596
PAW double counting = 5782.84281009 -5721.34428200
entropy T*S EENTRO = 0.01238699
eigenvalues EBANDS = -564.42907149
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59665457 eV
energy without entropy = -90.60904156 energy(sigma->0) = -90.60078357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 546
total energy-change (2. order) :-0.1536238E-03 (-0.3020246E-05)
number of electron 50.0000005 magnetization
augmentation part 2.0558397 magnetization
Broyden mixing:
rms(total) = 0.56478E-03 rms(broyden)= 0.56440E-03
rms(prec ) = 0.73596E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9953
7.5869 4.3109 2.5709 2.5709 1.7805 1.0612 1.0612 1.1487 1.1487 1.0327
1.0327 0.9368 0.9368 0.7557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.03589839
-Hartree energ DENC = -3115.29093515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95045612
PAW double counting = 5783.55711841 -5722.05862097
entropy T*S EENTRO = 0.01239040
eigenvalues EBANDS = -564.43826659
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59680819 eV
energy without entropy = -90.60919859 energy(sigma->0) = -90.60093833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.9968976E-05 (-0.2078387E-06)
number of electron 50.0000005 magnetization
augmentation part 2.0558397 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.03589839
-Hartree energ DENC = -3115.27987049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94987206
PAW double counting = 5783.31936145 -5721.82078254
entropy T*S EENTRO = 0.01238553
eigenvalues EBANDS = -564.44883375
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59681816 eV
energy without entropy = -90.60920369 energy(sigma->0) = -90.60094667
--------------------------------------------------------------------------------------------------------
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 -79.5425 2 -79.5139 3 -79.6519 4 -79.7004 5 -93.0478
6 -92.9444 7 -93.2213 8 -93.4076 9 -39.5954 10 -39.6002
11 -39.4361 12 -39.4085 13 -39.7902 14 -39.7769 15 -40.9257
16 -39.8536 17 -39.8206 18 -41.2438
E-fermi : -5.5942 XC(G=0): -2.5561 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2557 2.00000
2 -23.7250 2.00000
3 -23.6430 2.00000
4 -23.1066 2.00000
5 -14.2409 2.00000
6 -13.0780 2.00000
7 -12.9224 2.00000
8 -11.3122 2.00000
9 -10.7697 2.00000
10 -9.7822 2.00000
11 -9.5676 2.00000
12 -9.2604 2.00000
13 -9.1841 2.00000
14 -8.6914 2.00000
15 -8.6214 2.00000
16 -8.3810 2.00000
17 -8.1189 2.00000
18 -7.5170 2.00000
19 -7.4257 2.00000
20 -7.0821 2.00000
21 -6.9807 2.00000
22 -6.4086 2.00000
23 -6.2780 2.00001
24 -6.0965 2.00220
25 -5.7607 1.99565
26 0.0404 0.00000
27 0.1888 0.00000
28 0.3645 0.00000
29 0.6781 0.00000
30 0.8909 0.00000
31 1.3553 0.00000
32 1.3998 0.00000
33 1.4353 0.00000
34 1.6179 0.00000
35 1.6782 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2561 2.00000
2 -23.7255 2.00000
3 -23.6435 2.00000
4 -23.1071 2.00000
5 -14.2410 2.00000
6 -13.0783 2.00000
7 -12.9229 2.00000
8 -11.3126 2.00000
9 -10.7699 2.00000
10 -9.7806 2.00000
11 -9.5692 2.00000
12 -9.2611 2.00000
13 -9.1860 2.00000
14 -8.6916 2.00000
15 -8.6205 2.00000
16 -8.3815 2.00000
17 -8.1195 2.00000
18 -7.5179 2.00000
19 -7.4270 2.00000
20 -7.0826 2.00000
21 -6.9820 2.00000
22 -6.4100 2.00000
23 -6.2789 2.00001
24 -6.0957 2.00224
25 -5.7643 2.00363
26 0.1703 0.00000
27 0.1895 0.00000
28 0.4289 0.00000
29 0.7019 0.00000
30 0.8313 0.00000
31 1.0664 0.00000
32 1.3591 0.00000
33 1.4277 0.00000
34 1.5910 0.00000
35 1.7313 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2562 2.00000
2 -23.7254 2.00000
3 -23.6434 2.00000
4 -23.1071 2.00000
5 -14.2392 2.00000
6 -13.0822 2.00000
7 -12.9254 2.00000
8 -11.2974 2.00000
9 -10.7672 2.00000
10 -9.8137 2.00000
11 -9.5675 2.00000
12 -9.2630 2.00000
13 -9.1923 2.00000
14 -8.6785 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
13.657 -16.732 -0.041 -0.022 0.006 0.051 0.028 -0.008
-16.732 20.529 0.052 0.028 -0.008 -0.066 -0.036 0.010
-0.041 0.052 -10.223 0.012 -0.042 12.624 -0.016 0.056
-0.022 0.028 0.012 -10.218 0.057 -0.016 12.617 -0.076
0.006 -0.008 -0.042 0.057 -10.317 0.056 -0.076 12.750
0.051 -0.066 12.624 -0.016 0.056 -15.507 0.021 -0.075
0.028 -0.036 -0.016 12.617 -0.076 0.021 -15.497 0.102
-0.008 0.010 0.056 -0.076 12.750 -0.075 0.102 -15.677
total augmentation occupancy for first ion, spin component: 1
3.003 0.569 0.142 0.076 -0.022 0.057 0.031 -0.009
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0.142 0.134 2.265 -0.027 0.080 0.282 -0.017 0.057
0.076 0.072 -0.027 2.282 -0.113 -0.017 0.280 -0.078
-0.022 -0.019 0.080 -0.113 2.456 0.057 -0.078 0.413
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0.031 0.014 -0.017 0.280 -0.078 -0.005 0.040 -0.022
-0.009 -0.004 0.057 -0.078 0.413 0.016 -0.022 0.077
------------------------ 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 211.81187 1278.11368 -343.89174 -68.13694 -101.32874 -691.23162
Hartree 904.58708 1704.33592 506.37205 -56.25869 -71.06338 -457.92204
E(xc) -204.40540 -203.78175 -204.92424 -0.06423 -0.08421 -0.62233
Local -1692.82785 -3540.18835 -754.13562 125.47295 169.21153 1128.14304
n-local 13.94909 14.57034 15.13925 1.09885 0.08498 0.74501
augment 7.58208 6.90835 7.96463 -0.19676 0.09044 0.61310
Kinetic 746.37504 733.40286 761.74296 -4.58187 3.42403 21.15835
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.3950303 0.8941165 -4.1996485 -2.6666830 0.3346470 0.8835078
in kB -8.6437953 1.4325332 -6.7285817 -4.2724990 0.5361638 1.4155362
external PRESSURE = -4.6466146 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
-----------------------------------------------------------------------------------------------
-.429E+02 0.193E+03 0.706E+02 0.454E+02 -.210E+03 -.797E+02 -.237E+01 0.169E+02 0.909E+01 -.493E-03 -.373E-03 0.287E-03
-.157E+03 -.530E+02 0.122E+03 0.165E+03 0.571E+02 -.131E+03 -.736E+01 -.384E+01 0.935E+01 0.935E-03 0.306E-03 -.100E-02
0.755E+02 0.670E+02 -.205E+03 -.717E+02 -.729E+02 0.226E+03 -.395E+01 0.619E+01 -.212E+02 0.230E-03 -.291E-03 0.111E-02
0.134E+03 -.114E+03 0.613E+02 -.149E+03 0.114E+03 -.769E+02 0.148E+02 -.638E+00 0.156E+02 -.855E-03 -.449E-03 0.147E-03
0.116E+03 0.148E+03 -.661E+01 -.118E+03 -.150E+03 0.681E+01 0.207E+01 0.208E+01 -.303E+00 -.119E-02 0.299E-03 0.118E-02
-.169E+03 0.832E+02 0.399E+02 0.172E+03 -.833E+02 -.404E+02 -.318E+01 -.489E+00 0.563E+00 0.837E-03 0.156E-02 -.534E-03
0.103E+03 -.936E+02 -.139E+03 -.104E+03 0.949E+02 0.141E+03 0.867E+00 -.159E+01 -.281E+01 -.646E-04 -.386E-03 0.438E-03
-.573E+02 -.165E+03 0.616E+02 0.628E+02 0.165E+03 -.638E+02 -.570E+01 -.133E+01 0.243E+01 0.631E-03 -.294E-03 -.236E-03
0.957E+01 0.427E+02 -.282E+02 -.956E+01 -.454E+02 0.300E+02 -.495E-01 0.262E+01 -.185E+01 -.933E-04 -.264E-03 0.163E-03
0.445E+02 0.172E+02 0.282E+02 -.467E+02 -.173E+02 -.301E+02 0.237E+01 0.485E-01 0.201E+01 -.208E-03 -.243E-04 -.506E-04
-.299E+02 0.228E+02 0.417E+02 0.311E+02 -.240E+02 -.443E+02 -.114E+01 0.119E+01 0.269E+01 0.213E-03 -.601E-04 -.329E-03
-.453E+02 0.955E+01 -.287E+02 0.472E+02 -.972E+01 0.309E+02 -.207E+01 0.474E-03 -.229E+01 0.230E-03 0.104E-03 0.179E-03
0.498E+02 -.142E+02 -.173E+02 -.527E+02 0.147E+02 0.175E+02 0.310E+01 -.380E+00 -.406E+00 -.168E-03 0.365E-04 0.158E-03
-.108E+02 -.265E+02 -.478E+02 0.124E+02 0.280E+02 0.502E+02 -.159E+01 -.140E+01 -.238E+01 0.229E-04 0.173E-03 0.153E-03
-.651E+01 -.410E+02 0.107E+02 0.923E+01 0.445E+02 -.121E+02 -.327E+01 -.300E+01 0.158E+01 0.888E-04 0.247E-03 0.260E-04
-.256E+01 -.280E+02 0.474E+02 0.206E+01 0.291E+02 -.501E+02 0.118E+00 -.117E+01 0.294E+01 0.105E-03 0.155E-03 -.255E-03
-.370E+02 -.351E+02 -.184E+02 0.386E+02 0.367E+02 0.201E+02 -.213E+01 -.157E+01 -.163E+01 0.933E-04 0.145E-03 0.809E-04
0.310E+02 -.299E+02 -.433E+01 -.342E+02 0.281E+02 0.571E+01 0.370E+01 0.271E+01 -.172E+01 -.356E-04 0.155E-03 0.126E-03
-----------------------------------------------------------------------------------------------
0.584E+01 -.163E+02 -.116E+02 0.213E-13 0.249E-13 -.258E-13 -.583E+01 0.163E+02 0.116E+02 0.283E-03 0.104E-02 0.164E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70171 2.28227 4.88390 0.108184 0.173549 -0.046131
5.66059 4.75402 4.24108 0.036599 0.302332 -0.277707
3.19200 3.53434 6.73533 -0.122141 0.255714 0.121592
3.44047 5.71349 5.17973 0.510964 -0.008510 -0.044294
3.29034 2.24345 5.72661 0.136163 -0.191882 -0.105658
6.01997 3.20082 4.49637 0.229591 -0.591991 0.057052
2.90271 5.15779 6.64203 0.092522 -0.349577 -0.041066
4.91215 6.19867 4.45891 -0.162956 -0.998431 0.145622
3.30497 1.02762 6.57539 -0.043789 -0.062490 0.018663
2.14477 2.22877 4.76158 0.109175 0.043470 0.078759
6.56625 2.63379 3.22898 0.001664 -0.000805 0.114401
7.02177 3.18117 5.61192 -0.118881 -0.171418 -0.079864
1.43094 5.35918 6.80947 0.135256 0.125903 -0.229958
3.64998 5.81929 7.74525 0.035210 0.021198 -0.000478
3.86566 8.04339 4.79277 -0.552286 0.502105 0.191011
4.80570 6.77215 3.08095 -0.380395 0.004417 0.310760
5.89440 6.98473 5.27701 -0.487735 0.040607 0.124959
3.29649 7.59025 5.06330 0.472856 0.905809 -0.337661
-----------------------------------------------------------------------------------
total drift: 0.002981 -0.007462 0.018766
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.5968181619 eV
energy without entropy= -90.6092036876 energy(sigma->0) = -90.60094667
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.970 0.005 4.211
2 1.233 2.996 0.004 4.233
3 1.239 2.967 0.006 4.212
4 1.239 2.950 0.005 4.194
5 0.673 0.958 0.306 1.937
6 0.670 0.958 0.316 1.945
7 0.673 0.952 0.298 1.922
8 0.669 0.918 0.284 1.872
9 0.153 0.001 0.000 0.154
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.151 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.160
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.149 0.002 0.000 0.151
--------------------------------------------------
tot 9.15 15.68 1.22 26.05
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 150.331
User time (sec): 149.535
System time (sec): 0.796
Elapsed time (sec): 150.804
Maximum memory used (kb): 888144.
Average memory used (kb): N/A
Minor page faults: 162291
Major page faults: 0
Voluntary context switches: 3951