./iterations/neb0_image08_iter258_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 08:32:48
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 0.473 0.222 0.494- 5 1.64 6 1.64
2 0.590 0.455 0.424- 8 1.64 6 1.64
3 0.315 0.351 0.672- 7 1.64 5 1.64
4 0.369 0.572 0.528- 7 1.64 8 1.64
5 0.332 0.217 0.577- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.614 0.295 0.453- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.299 0.514 0.665- 13 1.49 14 1.49 4 1.64 3 1.64
8 0.510 0.596 0.446- 16 1.49 17 1.49 2 1.64 4 1.64
9 0.334 0.099 0.667- 5 1.48
10 0.221 0.211 0.478- 5 1.49
11 0.663 0.232 0.328- 6 1.49
12 0.711 0.281 0.565- 6 1.49
13 0.156 0.552 0.658- 7 1.49
14 0.367 0.570 0.786- 7 1.49
15 0.313 0.915 0.475- 18 0.76
16 0.473 0.652 0.314- 8 1.49
17 0.597 0.688 0.525- 8 1.49
18 0.275 0.849 0.477- 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)
0.472667080 0.221783420 0.493678230
0.589750950 0.454859990 0.424017460
0.315297600 0.350993770 0.671718270
0.369078520 0.571947430 0.527920260
0.331674220 0.217297230 0.577307900
0.613591170 0.294981450 0.452593050
0.299423940 0.514457130 0.665216810
0.509648200 0.596394800 0.446234280
0.333562140 0.098944180 0.666786900
0.220647260 0.211081280 0.478465210
0.663344500 0.231794170 0.327729440
0.710863610 0.280802060 0.564703330
0.155744590 0.552408720 0.658303520
0.367280570 0.570326540 0.785686630
0.313055580 0.914624220 0.474638920
0.472690820 0.652498150 0.313619830
0.597109870 0.687868610 0.525289370
0.274655620 0.849454730 0.477148320
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)
0.47266708 0.22178342 0.49367823
0.58975095 0.45485999 0.42401746
0.31529760 0.35099377 0.67171827
0.36907852 0.57194743 0.52792026
0.33167422 0.21729723 0.57730790
0.61359117 0.29498145 0.45259305
0.29942394 0.51445713 0.66521681
0.50964820 0.59639480 0.44623428
0.33356214 0.09894418 0.66678690
0.22064726 0.21108128 0.47846521
0.66334450 0.23179417 0.32772944
0.71086361 0.28080206 0.56470333
0.15574459 0.55240872 0.65830352
0.36728057 0.57032654 0.78568663
0.31305558 0.91462422 0.47463892
0.47269082 0.65249815 0.31361983
0.59710987 0.68786861 0.52528937
0.27465562 0.84945473 0.47714832
position of ions in cartesian coordinates (Angst):
4.72667080 2.21783420 4.93678230
5.89750950 4.54859990 4.24017460
3.15297600 3.50993770 6.71718270
3.69078520 5.71947430 5.27920260
3.31674220 2.17297230 5.77307900
6.13591170 2.94981450 4.52593050
2.99423940 5.14457130 6.65216810
5.09648200 5.96394800 4.46234280
3.33562140 0.98944180 6.66786900
2.20647260 2.11081280 4.78465210
6.63344500 2.31794170 3.27729440
7.10863610 2.80802060 5.64703330
1.55744590 5.52408720 6.58303520
3.67280570 5.70326540 7.85686630
3.13055580 9.14624220 4.74638920
4.72690820 6.52498150 3.13619830
5.97109870 6.87868610 5.25289370
2.74655620 8.49454730 4.77148320
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1345
Maximum index for augmentation-charges 4067 (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) : 0.3742345E+03 (-0.1428209E+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 = 1078.83682140
-Hartree energ DENC = -2869.94074394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07776970
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00535742
eigenvalues EBANDS = -267.46952425
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.23449832 eV
energy without entropy = 374.22914091 energy(sigma->0) = 374.23271252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3702877E+03 (-0.3579070E+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 = 1078.83682140
-Hartree energ DENC = -2869.94074394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07776970
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00176832
eigenvalues EBANDS = -637.75367356
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.94675991 eV
energy without entropy = 3.94499159 energy(sigma->0) = 3.94617047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1004953E+03 (-0.1001690E+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 = 1078.83682140
-Hartree energ DENC = -2869.94074394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07776970
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01397247
eigenvalues EBANDS = -738.26117253
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.54853490 eV
energy without entropy = -96.56250737 energy(sigma->0) = -96.55319239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4707679E+01 (-0.4695702E+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 = 1078.83682140
-Hartree energ DENC = -2869.94074394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07776970
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01741869
eigenvalues EBANDS = -742.97229817
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25621432 eV
energy without entropy = -101.27363302 energy(sigma->0) = -101.26202055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9263680E-01 (-0.9258602E-01)
number of electron 49.9999984 magnetization
augmentation part 2.7053452 magnetization
Broyden mixing:
rms(total) = 0.22737E+01 rms(broyden)= 0.22728E+01
rms(prec ) = 0.27768E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.83682140
-Hartree energ DENC = -2869.94074394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07776970
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01710539
eigenvalues EBANDS = -743.06462167
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34885112 eV
energy without entropy = -101.36595651 energy(sigma->0) = -101.35455292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8695559E+01 (-0.3102356E+01)
number of electron 49.9999984 magnetization
augmentation part 2.1374107 magnetization
Broyden mixing:
rms(total) = 0.11893E+01 rms(broyden)= 0.11889E+01
rms(prec ) = 0.13211E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1910
1.1910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.83682140
-Hartree energ DENC = -2972.18435998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.92141402
PAW double counting = 3161.55029822 -3099.95048432
entropy T*S EENTRO = 0.01955458
eigenvalues EBANDS = -637.48168737
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.65329225 eV
energy without entropy = -92.67284683 energy(sigma->0) = -92.65981045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8601240E+00 (-0.1729933E+00)
number of electron 49.9999984 magnetization
augmentation part 2.0505304 magnetization
Broyden mixing:
rms(total) = 0.47965E+00 rms(broyden)= 0.47959E+00
rms(prec ) = 0.58282E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2774
1.1169 1.4378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.83682140
-Hartree energ DENC = -2998.79308385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.11001292
PAW double counting = 4884.48455511 -4823.01599366
entropy T*S EENTRO = 0.01681687
eigenvalues EBANDS = -612.06744826
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79316828 eV
energy without entropy = -91.80998515 energy(sigma->0) = -91.79877391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3733272E+00 (-0.5363919E-01)
number of electron 49.9999985 magnetization
augmentation part 2.0691437 magnetization
Broyden mixing:
rms(total) = 0.16249E+00 rms(broyden)= 0.16248E+00
rms(prec ) = 0.22115E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
2.1940 1.1123 1.1123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.83682140
-Hartree energ DENC = -3014.32251484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40715930
PAW double counting = 5656.45323011 -5594.99697461
entropy T*S EENTRO = 0.01472272
eigenvalues EBANDS = -597.44743639
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41984112 eV
energy without entropy = -91.43456383 energy(sigma->0) = -91.42474869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8097676E-01 (-0.1314932E-01)
number of electron 49.9999985 magnetization
augmentation part 2.0715700 magnetization
Broyden mixing:
rms(total) = 0.41895E-01 rms(broyden)= 0.41874E-01
rms(prec ) = 0.84411E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5813
2.4459 1.0982 1.0982 1.6828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.83682140
-Hartree energ DENC = -3030.00229887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40886711
PAW double counting = 5958.70040122 -5897.29710424
entropy T*S EENTRO = 0.01455466
eigenvalues EBANDS = -582.63525683
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33886436 eV
energy without entropy = -91.35341901 energy(sigma->0) = -91.34371591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.8293130E-02 (-0.4491412E-02)
number of electron 49.9999985 magnetization
augmentation part 2.0608857 magnetization
Broyden mixing:
rms(total) = 0.30221E-01 rms(broyden)= 0.30209E-01
rms(prec ) = 0.52663E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6568
2.5012 2.5012 0.9521 1.1648 1.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.83682140
-Hartree energ DENC = -3039.93579877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80122948
PAW double counting = 5971.54290467 -5910.15488667
entropy T*S EENTRO = 0.01500360
eigenvalues EBANDS = -573.07099613
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33057123 eV
energy without entropy = -91.34557482 energy(sigma->0) = -91.33557242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4830441E-02 (-0.1404204E-02)
number of electron 49.9999985 magnetization
augmentation part 2.0686658 magnetization
Broyden mixing:
rms(total) = 0.15164E-01 rms(broyden)= 0.15156E-01
rms(prec ) = 0.29778E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6745
2.8406 1.9873 1.9873 0.9377 1.1472 1.1472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.83682140
-Hartree energ DENC = -3041.05103090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69844587
PAW double counting = 5886.42453743 -5824.98756653
entropy T*S EENTRO = 0.01500149
eigenvalues EBANDS = -571.90676163
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33540167 eV
energy without entropy = -91.35040316 energy(sigma->0) = -91.34040216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2893169E-02 (-0.2739176E-03)
number of electron 49.9999985 magnetization
augmentation part 2.0689266 magnetization
Broyden mixing:
rms(total) = 0.11574E-01 rms(broyden)= 0.11574E-01
rms(prec ) = 0.19435E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8335
3.8336 2.5353 2.1497 1.1666 1.1666 0.9378 1.0448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.83682140
-Hartree energ DENC = -3043.99587500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79950830
PAW double counting = 5907.85861943 -5846.41989958
entropy T*S EENTRO = 0.01498983
eigenvalues EBANDS = -569.06761040
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33829484 eV
energy without entropy = -91.35328466 energy(sigma->0) = -91.34329145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3815902E-02 (-0.2917848E-03)
number of electron 49.9999985 magnetization
augmentation part 2.0647466 magnetization
Broyden mixing:
rms(total) = 0.58923E-02 rms(broyden)= 0.58858E-02
rms(prec ) = 0.96040E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8478
4.3238 2.4540 2.2925 1.4278 0.9742 1.0293 1.1404 1.1404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.83682140
-Hartree energ DENC = -3045.99242528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83587144
PAW double counting = 5915.84749020 -5854.41391730
entropy T*S EENTRO = 0.01508410
eigenvalues EBANDS = -567.10618649
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34211074 eV
energy without entropy = -91.35719484 energy(sigma->0) = -91.34713877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3091514E-02 (-0.8038944E-04)
number of electron 49.9999985 magnetization
augmentation part 2.0663905 magnetization
Broyden mixing:
rms(total) = 0.23050E-02 rms(broyden)= 0.23026E-02
rms(prec ) = 0.45572E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9931
5.8374 2.7383 2.3593 1.7751 1.1082 1.1082 0.9331 1.0390 1.0390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.83682140
-Hartree energ DENC = -3046.11888846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81937707
PAW double counting = 5913.00654452 -5851.56941585
entropy T*S EENTRO = 0.01512742
eigenvalues EBANDS = -566.96991954
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34520225 eV
energy without entropy = -91.36032967 energy(sigma->0) = -91.35024472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1532217E-02 (-0.1604935E-04)
number of electron 49.9999985 magnetization
augmentation part 2.0662585 magnetization
Broyden mixing:
rms(total) = 0.16563E-02 rms(broyden)= 0.16560E-02
rms(prec ) = 0.29575E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9640
6.1503 2.7685 2.1636 2.1636 0.9602 0.9602 1.1498 1.1498 1.0868 1.0868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.83682140
-Hartree energ DENC = -3046.31574982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82154704
PAW double counting = 5914.13127008 -5852.69607685
entropy T*S EENTRO = 0.01512812
eigenvalues EBANDS = -566.77482562
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34673447 eV
energy without entropy = -91.36186258 energy(sigma->0) = -91.35177717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1023262E-02 (-0.1193039E-04)
number of electron 49.9999985 magnetization
augmentation part 2.0664843 magnetization
Broyden mixing:
rms(total) = 0.96541E-03 rms(broyden)= 0.96457E-03
rms(prec ) = 0.16809E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0726
6.9941 3.4120 2.5735 2.0208 1.5118 0.9440 0.9440 1.1416 1.1416 1.0577
1.0577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.83682140
-Hartree energ DENC = -3046.23823520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81427359
PAW double counting = 5910.99602299 -5849.55950326
entropy T*S EENTRO = 0.01509169
eigenvalues EBANDS = -566.84738013
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34775773 eV
energy without entropy = -91.36284942 energy(sigma->0) = -91.35278829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.4103037E-03 (-0.3594268E-05)
number of electron 49.9999985 magnetization
augmentation part 2.0663352 magnetization
Broyden mixing:
rms(total) = 0.91699E-03 rms(broyden)= 0.91682E-03
rms(prec ) = 0.12474E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0338
7.1519 3.5307 2.5717 2.1479 1.7689 1.1413 1.1413 0.9203 0.9599 0.9599
1.0557 1.0557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.83682140
-Hartree energ DENC = -3046.27020244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81632238
PAW double counting = 5912.45710337 -5851.02113849
entropy T*S EENTRO = 0.01509715
eigenvalues EBANDS = -566.81732260
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34816803 eV
energy without entropy = -91.36326518 energy(sigma->0) = -91.35320042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1411957E-03 (-0.1459212E-05)
number of electron 49.9999985 magnetization
augmentation part 2.0662699 magnetization
Broyden mixing:
rms(total) = 0.36335E-03 rms(broyden)= 0.36311E-03
rms(prec ) = 0.53295E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1305
7.5291 4.3187 2.5948 2.5948 1.7904 1.1562 1.1562 1.1637 1.1637 1.3098
0.9554 0.9818 0.9818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.83682140
-Hartree energ DENC = -3046.24542971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81529339
PAW double counting = 5911.51198412 -5850.07585567
entropy T*S EENTRO = 0.01511348
eigenvalues EBANDS = -566.84138743
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34830923 eV
energy without entropy = -91.36342270 energy(sigma->0) = -91.35334705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 490
total energy-change (2. order) :-0.9009912E-04 (-0.1597928E-05)
number of electron 49.9999985 magnetization
augmentation part 2.0662304 magnetization
Broyden mixing:
rms(total) = 0.40339E-03 rms(broyden)= 0.40308E-03
rms(prec ) = 0.52272E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0692
7.6492 4.4487 2.5886 2.5342 1.8324 1.1721 1.1721 1.3673 1.1519 1.1519
0.9496 0.9496 1.0005 1.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.83682140
-Hartree energ DENC = -3046.23192958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81483672
PAW double counting = 5911.40242287 -5849.96630195
entropy T*S EENTRO = 0.01511724
eigenvalues EBANDS = -566.85451723
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34839933 eV
energy without entropy = -91.36351657 energy(sigma->0) = -91.35343841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.9747530E-05 (-0.1398314E-06)
number of electron 49.9999985 magnetization
augmentation part 2.0662304 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.83682140
-Hartree energ DENC = -3046.24232441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81547160
PAW double counting = 5911.77660737 -5850.34064430
entropy T*S EENTRO = 0.01511029
eigenvalues EBANDS = -566.84460222
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34840908 eV
energy without entropy = -91.36351937 energy(sigma->0) = -91.35344584
--------------------------------------------------------------------------------------------------------
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 -79.7048 2 -79.7072 3 -79.7168 4 -79.7309 5 -93.1381
6 -93.1540 7 -93.1631 8 -93.1573 9 -39.6907 10 -39.6638
11 -39.6837 12 -39.6377 13 -39.7035 14 -39.7048 15 -40.4119
16 -39.6825 17 -39.6563 18 -40.4102
E-fermi : -5.7072 XC(G=0): -2.5951 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3296 2.00000
2 -23.7985 2.00000
3 -23.7893 2.00000
4 -23.2395 2.00000
5 -14.3238 2.00000
6 -13.1016 2.00000
7 -13.0703 2.00000
8 -11.0999 2.00000
9 -10.2673 2.00000
10 -9.6011 2.00000
11 -9.3125 2.00000
12 -9.2114 2.00000
13 -9.1534 2.00000
14 -9.0696 2.00000
15 -8.7590 2.00000
16 -8.6209 2.00000
17 -8.1803 2.00000
18 -7.5749 2.00000
19 -7.5514 2.00000
20 -7.2384 2.00000
21 -7.0574 2.00000
22 -6.8477 2.00000
23 -6.1836 2.00386
24 -6.1565 2.00666
25 -5.8695 1.98579
26 0.1650 0.00000
27 0.3872 0.00000
28 0.5491 0.00000
29 0.5595 0.00000
30 0.7363 0.00000
31 1.3105 0.00000
32 1.3736 0.00000
33 1.5220 0.00000
34 1.5620 0.00000
35 1.7302 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3300 2.00000
2 -23.7990 2.00000
3 -23.7896 2.00000
4 -23.2400 2.00000
5 -14.3240 2.00000
6 -13.1020 2.00000
7 -13.0705 2.00000
8 -11.1004 2.00000
9 -10.2656 2.00000
10 -9.6030 2.00000
11 -9.3120 2.00000
12 -9.2134 2.00000
13 -9.1539 2.00000
14 -9.0700 2.00000
15 -8.7590 2.00000
16 -8.6215 2.00000
17 -8.1812 2.00000
18 -7.5762 2.00000
19 -7.5521 2.00000
20 -7.2389 2.00000
21 -7.0579 2.00000
22 -6.8487 2.00000
23 -6.1844 2.00379
24 -6.1554 2.00680
25 -5.8749 1.99850
26 0.3020 0.00000
27 0.3497 0.00000
28 0.5039 0.00000
29 0.7201 0.00000
30 0.7411 0.00000
31 0.9803 0.00000
32 1.3728 0.00000
33 1.5526 0.00000
34 1.6504 0.00000
35 1.7159 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3302 2.00000
2 -23.7989 2.00000
3 -23.7896 2.00000
4 -23.2399 2.00000
5 -14.3234 2.00000
6 -13.1034 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
13.684 -16.767 -0.033 -0.021 -0.000 0.041 0.026 0.000
-16.767 20.574 0.042 0.027 0.000 -0.053 -0.033 -0.000
-0.033 0.042 -10.244 0.010 -0.037 12.653 -0.014 0.050
-0.021 0.027 0.010 -10.250 0.061 -0.014 12.661 -0.081
-0.000 0.000 -0.037 0.061 -10.358 0.050 -0.081 12.806
0.041 -0.053 12.653 -0.014 0.050 -15.549 0.019 -0.067
0.026 -0.033 -0.014 12.661 -0.081 0.019 -15.559 0.109
0.000 -0.000 0.050 -0.081 12.806 -0.067 0.109 -15.754
total augmentation occupancy for first ion, spin component: 1
3.022 0.580 0.116 0.071 -0.001 0.047 0.029 -0.000
0.580 0.140 0.106 0.067 0.000 0.021 0.013 -0.000
0.116 0.106 2.256 -0.026 0.074 0.271 -0.015 0.051
0.071 0.067 -0.026 2.290 -0.118 -0.015 0.283 -0.082
-0.001 0.000 0.074 -0.118 2.492 0.051 -0.083 0.429
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0.029 0.013 -0.015 0.283 -0.083 -0.005 0.041 -0.023
-0.000 -0.000 0.051 -0.082 0.429 0.014 -0.023 0.082
------------------------ 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 262.82524 1214.50586 -398.49634 -45.42794 -58.72548 -704.49686
Hartree 929.75904 1665.99004 450.49477 -38.03174 -40.81060 -458.36431
E(xc) -204.48840 -203.94183 -204.93104 0.07390 -0.04184 -0.59675
Local -1768.31547 -3437.19507 -645.23275 86.09501 97.73887 1139.74185
n-local 14.64510 13.75644 15.53561 -0.67418 0.13977 0.96240
augment 7.56539 7.03202 8.06378 0.02565 0.04190 0.72763
Kinetic 747.49241 729.47212 763.96575 -1.97182 1.58128 21.57662
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9836243 -2.8473686 -3.0671621 0.0888746 -0.0760979 -0.4494058
in kB -4.7802953 -4.5619895 -4.9141376 0.1423929 -0.1219223 -0.7200278
external PRESSURE = -4.7521408 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
-----------------------------------------------------------------------------------------------
-.312E+02 0.179E+03 0.639E+02 0.312E+02 -.192E+03 -.724E+02 0.668E-01 0.133E+02 0.849E+01 -.212E-03 -.884E-03 -.220E-03
-.165E+03 -.531E+02 0.118E+03 0.176E+03 0.566E+02 -.128E+03 -.109E+02 -.347E+01 0.100E+02 -.161E-03 0.113E-03 -.223E-03
0.952E+02 0.579E+02 -.190E+03 -.949E+02 -.639E+02 0.210E+03 -.280E+00 0.594E+01 -.196E+02 0.240E-03 -.320E-03 0.127E-02
0.102E+03 -.147E+03 0.420E+02 -.116E+03 0.154E+03 -.531E+02 0.141E+02 -.646E+01 0.112E+02 -.464E-03 0.446E-03 0.511E-04
0.113E+03 0.142E+03 -.140E+02 -.115E+03 -.144E+03 0.137E+02 0.242E+01 0.242E+01 0.252E+00 0.235E-03 0.338E-03 0.485E-03
-.164E+03 0.883E+02 0.392E+02 0.167E+03 -.899E+02 -.392E+02 -.305E+01 0.168E+01 0.480E-01 -.300E-03 -.944E-03 0.151E-03
0.101E+03 -.981E+02 -.134E+03 -.102E+03 0.999E+02 0.136E+03 0.126E+01 -.182E+01 -.193E+01 0.196E-03 -.417E-03 0.126E-03
-.664E+02 -.156E+03 0.730E+02 0.673E+02 0.159E+03 -.738E+02 -.815E+00 -.309E+01 0.742E+00 -.747E-03 0.819E-03 0.244E-03
0.890E+01 0.409E+02 -.309E+02 -.886E+01 -.435E+02 0.329E+02 -.451E-01 0.257E+01 -.194E+01 -.112E-04 -.142E-03 0.979E-04
0.440E+02 0.162E+02 0.287E+02 -.464E+02 -.164E+02 -.308E+02 0.236E+01 0.138E+00 0.212E+01 -.581E-04 -.332E-04 -.211E-04
-.280E+02 0.251E+02 0.409E+02 0.291E+02 -.265E+02 -.436E+02 -.107E+01 0.136E+01 0.270E+01 0.538E-04 -.161E-03 -.211E-03
-.435E+02 0.132E+02 -.290E+02 0.456E+02 -.135E+02 0.313E+02 -.206E+01 0.298E+00 -.237E+01 0.779E-04 -.289E-04 0.172E-03
0.496E+02 -.188E+02 -.108E+02 -.527E+02 0.196E+02 0.107E+02 0.308E+01 -.822E+00 0.163E+00 -.667E-04 0.254E-04 0.128E-03
-.934E+01 -.244E+02 -.483E+02 0.107E+02 0.256E+02 0.508E+02 -.144E+01 -.118E+01 -.256E+01 0.365E-04 0.808E-04 0.126E-03
-.768E+00 -.146E+02 0.703E+01 0.319E+01 0.186E+02 -.721E+01 -.251E+01 -.426E+01 0.170E+00 0.139E-03 0.166E-04 0.564E-04
0.406E+01 -.277E+02 0.469E+02 -.481E+01 0.289E+02 -.497E+02 0.813E+00 -.121E+01 0.286E+01 -.254E-04 0.160E-03 -.149E-03
-.339E+02 -.377E+02 -.164E+02 0.357E+02 0.397E+02 0.180E+02 -.185E+01 -.193E+01 -.167E+01 -.768E-04 0.165E-03 0.756E-04
0.227E+02 0.817E+01 0.516E+01 -.252E+02 -.123E+02 -.501E+01 0.253E+01 0.429E+01 -.162E+00 0.119E-03 -.319E-04 0.679E-04
-----------------------------------------------------------------------------------------------
-.259E+01 -.783E+01 -.853E+01 -.103E-12 -.124E-13 0.515E-13 0.257E+01 0.780E+01 0.853E+01 -.102E-02 -.800E-03 0.223E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72667 2.21783 4.93678 0.037519 -0.065328 -0.032377
5.89751 4.54860 4.24017 0.018521 0.031073 -0.037503
3.15298 3.50994 6.71718 -0.047991 -0.024385 0.050596
3.69079 5.71947 5.27920 0.013077 0.047938 0.018843
3.31674 2.17297 5.77308 0.035529 0.018531 0.010729
6.13591 2.94981 4.52593 -0.046024 0.058396 0.025886
2.99424 5.14457 6.65217 -0.018302 0.042163 0.002962
5.09648 5.96395 4.46234 0.039372 -0.028480 0.004952
3.33562 0.98944 6.66787 -0.012231 0.004727 0.027824
2.20647 2.11081 4.78465 -0.031686 -0.010351 -0.000537
6.63345 2.31794 3.27729 -0.001335 0.008086 0.004877
7.10864 2.80802 5.64703 -0.009610 -0.002055 -0.023731
1.55745 5.52409 6.58304 0.011975 -0.038512 0.048671
3.67281 5.70327 7.85687 -0.033385 -0.008958 -0.044863
3.13056 9.14624 4.74639 -0.095525 -0.170444 -0.004827
4.72691 6.52498 3.13620 0.062509 -0.006150 0.020771
5.97110 6.87869 5.25289 -0.017047 -0.016167 -0.054848
2.74656 8.49455 4.77148 0.094634 0.159914 -0.017428
-----------------------------------------------------------------------------------
total drift: -0.017096 -0.029911 0.001487
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3484090757 eV
energy without entropy= -91.3635193667 energy(sigma->0) = -91.35344584
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.981 0.005 4.219
2 1.233 2.980 0.004 4.218
3 1.237 2.972 0.005 4.214
4 1.236 2.974 0.005 4.216
5 0.673 0.957 0.308 1.937
6 0.671 0.954 0.309 1.933
7 0.673 0.957 0.305 1.936
8 0.672 0.954 0.307 1.932
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
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 0.152
15 0.156 0.001 0.000 0.157
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 15.74 1.25 26.14
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 148.719
User time (sec): 147.943
System time (sec): 0.776
Elapsed time (sec): 148.813
Maximum memory used (kb): 885252.
Average memory used (kb): N/A
Minor page faults: 125289
Major page faults: 0
Voluntary context switches: 1999