./iterations/neb0_image06_iter191_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 05:24:10
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 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 0.475 0.224 0.487- 5 1.63 6 1.65
2 0.570 0.475 0.460- 6 1.62 8 1.63
3 0.305 0.354 0.653- 7 1.64 5 1.65
4 0.330 0.577 0.507- 7 1.66 8 1.70
5 0.332 0.217 0.565- 9 1.48 10 1.49 1 1.63 3 1.65
6 0.607 0.317 0.456- 11 1.48 12 1.49 2 1.62 1 1.65
7 0.287 0.517 0.655- 14 1.49 13 1.49 3 1.64 4 1.66
8 0.485 0.613 0.447- 16 1.49 17 1.50 2 1.63 4 1.70
9 0.337 0.105 0.661- 5 1.48
10 0.224 0.203 0.465- 5 1.49
11 0.658 0.285 0.321- 6 1.48
12 0.710 0.294 0.561- 6 1.49
13 0.146 0.547 0.693- 7 1.49
14 0.378 0.580 0.754- 7 1.49
15 0.390 0.813 0.526-
16 0.469 0.659 0.306- 8 1.49
17 0.582 0.708 0.510- 8 1.50
18 0.323 0.784 0.504-
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)
0.475146720 0.224185190 0.486786020
0.569900500 0.475100360 0.459929140
0.305281950 0.353888650 0.653381460
0.330190830 0.577372230 0.507045910
0.332136410 0.217379170 0.565268120
0.607453100 0.317303020 0.456352330
0.286825490 0.516788860 0.655080800
0.484717450 0.613027210 0.446718300
0.337170510 0.104991890 0.661455220
0.223822070 0.203213420 0.464582400
0.658072590 0.285260540 0.320846250
0.710417620 0.294130360 0.561049690
0.145789480 0.546936480 0.692908430
0.378488530 0.579843850 0.753866950
0.390306170 0.813138080 0.526207980
0.469037950 0.658756210 0.305758320
0.582425920 0.707695710 0.509970080
0.322902630 0.783506640 0.503850650
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)
0.47514672 0.22418519 0.48678602
0.56990050 0.47510036 0.45992914
0.30528195 0.35388865 0.65338146
0.33019083 0.57737223 0.50704591
0.33213641 0.21737917 0.56526812
0.60745310 0.31730302 0.45635233
0.28682549 0.51678886 0.65508080
0.48471745 0.61302721 0.44671830
0.33717051 0.10499189 0.66145522
0.22382207 0.20321342 0.46458240
0.65807259 0.28526054 0.32084625
0.71041762 0.29413036 0.56104969
0.14578948 0.54693648 0.69290843
0.37848853 0.57984385 0.75386695
0.39030617 0.81313808 0.52620798
0.46903795 0.65875621 0.30575832
0.58242592 0.70769571 0.50997008
0.32290263 0.78350664 0.50385065
position of ions in cartesian coordinates (Angst):
4.75146720 2.24185190 4.86786020
5.69900500 4.75100360 4.59929140
3.05281950 3.53888650 6.53381460
3.30190830 5.77372230 5.07045910
3.32136410 2.17379170 5.65268120
6.07453100 3.17303020 4.56352330
2.86825490 5.16788860 6.55080800
4.84717450 6.13027210 4.46718300
3.37170510 1.04991890 6.61455220
2.23822070 2.03213420 4.64582400
6.58072590 2.85260540 3.20846250
7.10417620 2.94130360 5.61049690
1.45789480 5.46936480 6.92908430
3.78488530 5.79843850 7.53866950
3.90306170 8.13138080 5.26207980
4.69037950 6.58756210 3.05758320
5.82425920 7.07695710 5.09970080
3.22902630 7.83506640 5.03850650
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1338
Maximum index for augmentation-charges 4065 (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 : 640
total energy-change (2. order) : 0.3716905E+03 (-0.1435298E+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 = 1153.86309057
-Hartree energ DENC = -2944.02892721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.48693984
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00817777
eigenvalues EBANDS = -271.34721210
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.69053131 eV
energy without entropy = 371.69870909 energy(sigma->0) = 371.69325724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3672198E+03 (-0.3551734E+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 = 1153.86309057
-Hartree energ DENC = -2944.02892721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.48693984
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00458573
eigenvalues EBANDS = -638.57976099
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.47074593 eV
energy without entropy = 4.46616020 energy(sigma->0) = 4.46921735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.1004526E+03 (-0.1001151E+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 = 1153.86309057
-Hartree energ DENC = -2944.02892721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.48693984
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01621107
eigenvalues EBANDS = -739.04394713
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.98181487 eV
energy without entropy = -95.99802594 energy(sigma->0) = -95.98721856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4526828E+01 (-0.4515104E+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 = 1153.86309057
-Hartree energ DENC = -2944.02892721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.48693984
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02354038
eigenvalues EBANDS = -743.57810440
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.50864283 eV
energy without entropy = -100.53218321 energy(sigma->0) = -100.51648962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9017502E-01 (-0.9012598E-01)
number of electron 49.9999916 magnetization
augmentation part 2.6964425 magnetization
Broyden mixing:
rms(total) = 0.22666E+01 rms(broyden)= 0.22657E+01
rms(prec ) = 0.27666E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.86309057
-Hartree energ DENC = -2944.02892721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.48693984
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02316366
eigenvalues EBANDS = -743.66790270
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.59881785 eV
energy without entropy = -100.62198151 energy(sigma->0) = -100.60653907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8581957E+01 (-0.3059560E+01)
number of electron 49.9999927 magnetization
augmentation part 2.1316953 magnetization
Broyden mixing:
rms(total) = 0.11852E+01 rms(broyden)= 0.11848E+01
rms(prec ) = 0.13165E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1955
1.1955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.86309057
-Hartree energ DENC = -3045.76054232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.21759296
PAW double counting = 3154.94395769 -3093.32481231
entropy T*S EENTRO = 0.02059353
eigenvalues EBANDS = -638.61189198
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.01686067 eV
energy without entropy = -92.03745419 energy(sigma->0) = -92.02372517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8352047E+00 (-0.1748072E+00)
number of electron 49.9999927 magnetization
augmentation part 2.0412820 magnetization
Broyden mixing:
rms(total) = 0.48044E+00 rms(broyden)= 0.48037E+00
rms(prec ) = 0.58510E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2729
1.1235 1.4223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.86309057
-Hartree energ DENC = -3072.91300369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.36621081
PAW double counting = 4873.54189958 -4812.05300194
entropy T*S EENTRO = 0.01796962
eigenvalues EBANDS = -612.63997211
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.18165595 eV
energy without entropy = -91.19962557 energy(sigma->0) = -91.18764583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3766999E+00 (-0.5428921E-01)
number of electron 49.9999927 magnetization
augmentation part 2.0631559 magnetization
Broyden mixing:
rms(total) = 0.16573E+00 rms(broyden)= 0.16571E+00
rms(prec ) = 0.22675E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4701
2.1914 1.1094 1.1094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.86309057
-Hartree energ DENC = -3088.47630021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.60949486
PAW double counting = 5618.54974096 -5557.06465782
entropy T*S EENTRO = 0.01562265
eigenvalues EBANDS = -597.93709824
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.80495603 eV
energy without entropy = -90.82057868 energy(sigma->0) = -90.81016358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8927171E-01 (-0.1281188E-01)
number of electron 49.9999927 magnetization
augmentation part 2.0644123 magnetization
Broyden mixing:
rms(total) = 0.42012E-01 rms(broyden)= 0.41990E-01
rms(prec ) = 0.86768E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5433
2.3975 1.0926 1.0926 1.5905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.86309057
-Hartree energ DENC = -3104.85126973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62152279
PAW double counting = 5925.49760213 -5864.06940271
entropy T*S EENTRO = 0.01498523
eigenvalues EBANDS = -582.42736379
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71568432 eV
energy without entropy = -90.73066954 energy(sigma->0) = -90.72067939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1004468E-01 (-0.3863718E-02)
number of electron 49.9999927 magnetization
augmentation part 2.0554823 magnetization
Broyden mixing:
rms(total) = 0.28826E-01 rms(broyden)= 0.28816E-01
rms(prec ) = 0.53980E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6671
2.5285 2.5285 0.9611 1.1586 1.1586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.86309057
-Hartree energ DENC = -3114.21449105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98418674
PAW double counting = 5942.00753135 -5880.59089151
entropy T*S EENTRO = 0.01516704
eigenvalues EBANDS = -573.40538397
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.70563963 eV
energy without entropy = -90.72080668 energy(sigma->0) = -90.71069531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.4459835E-02 (-0.1055229E-02)
number of electron 49.9999927 magnetization
augmentation part 2.0617859 magnetization
Broyden mixing:
rms(total) = 0.15359E-01 rms(broyden)= 0.15351E-01
rms(prec ) = 0.30611E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6050
2.7064 2.0340 1.5925 0.9719 1.1626 1.1626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.86309057
-Hartree energ DENC = -3116.64859391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93339179
PAW double counting = 5858.11222452 -5796.65076527
entropy T*S EENTRO = 0.01528040
eigenvalues EBANDS = -570.96987877
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71009947 eV
energy without entropy = -90.72537987 energy(sigma->0) = -90.71519294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2431052E-02 (-0.2215750E-03)
number of electron 49.9999927 magnetization
augmentation part 2.0601477 magnetization
Broyden mixing:
rms(total) = 0.85967E-02 rms(broyden)= 0.85955E-02
rms(prec ) = 0.19410E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7906
3.6671 2.5156 2.0809 1.1388 1.1388 0.9591 1.0338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.86309057
-Hartree energ DENC = -3119.27113133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03210313
PAW double counting = 5882.86893842 -5821.41033267
entropy T*S EENTRO = 0.01513862
eigenvalues EBANDS = -568.44548847
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71253052 eV
energy without entropy = -90.72766914 energy(sigma->0) = -90.71757673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.4248490E-02 (-0.1868464E-03)
number of electron 49.9999927 magnetization
augmentation part 2.0596648 magnetization
Broyden mixing:
rms(total) = 0.58837E-02 rms(broyden)= 0.58816E-02
rms(prec ) = 0.10433E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7049
3.5986 2.3398 2.3398 0.9408 1.1246 1.1246 1.0855 1.0855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.86309057
-Hartree energ DENC = -3121.20852072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04352465
PAW double counting = 5875.40712869 -5813.94072080
entropy T*S EENTRO = 0.01508089
eigenvalues EBANDS = -566.53151348
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71677901 eV
energy without entropy = -90.73185990 energy(sigma->0) = -90.72180597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.2862202E-02 (-0.7846088E-04)
number of electron 49.9999927 magnetization
augmentation part 2.0601061 magnetization
Broyden mixing:
rms(total) = 0.38883E-02 rms(broyden)= 0.38857E-02
rms(prec ) = 0.70000E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8845
5.3182 2.6558 2.2818 1.4634 0.9220 1.0705 1.0705 1.0888 1.0888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.86309057
-Hartree energ DENC = -3121.60661429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04540220
PAW double counting = 5878.49567828 -5817.03099051
entropy T*S EENTRO = 0.01525508
eigenvalues EBANDS = -566.13661374
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71964121 eV
energy without entropy = -90.73489629 energy(sigma->0) = -90.72472624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.2287784E-02 (-0.4385597E-04)
number of electron 49.9999927 magnetization
augmentation part 2.0591634 magnetization
Broyden mixing:
rms(total) = 0.38189E-02 rms(broyden)= 0.38175E-02
rms(prec ) = 0.54859E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8742
5.8174 2.7540 2.2823 1.8512 1.1212 1.1212 0.9624 0.9624 0.9348 0.9348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.86309057
-Hartree energ DENC = -3122.04739392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05128124
PAW double counting = 5883.28450963 -5821.82284204
entropy T*S EENTRO = 0.01526827
eigenvalues EBANDS = -565.70099395
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72192900 eV
energy without entropy = -90.73719727 energy(sigma->0) = -90.72701842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1063810E-02 (-0.2024497E-04)
number of electron 49.9999927 magnetization
augmentation part 2.0592633 magnetization
Broyden mixing:
rms(total) = 0.12399E-02 rms(broyden)= 0.12383E-02
rms(prec ) = 0.23421E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0007
6.8475 3.1886 2.5464 1.9424 1.1619 1.1619 1.2269 0.9286 0.9724 1.0157
1.0157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.86309057
-Hartree energ DENC = -3122.03688282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04539368
PAW double counting = 5881.34319767 -5819.88047413
entropy T*S EENTRO = 0.01519776
eigenvalues EBANDS = -565.70766672
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72299281 eV
energy without entropy = -90.73819057 energy(sigma->0) = -90.72805873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.8682244E-03 (-0.1495061E-04)
number of electron 49.9999927 magnetization
augmentation part 2.0596180 magnetization
Broyden mixing:
rms(total) = 0.16989E-02 rms(broyden)= 0.16981E-02
rms(prec ) = 0.22077E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9639
7.0025 3.4648 2.5689 2.0901 1.4893 1.1332 1.1332 0.9317 0.9411 0.9411
0.9356 0.9356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.86309057
-Hartree energ DENC = -3121.95375704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04043232
PAW double counting = 5880.56525949 -5819.10152064
entropy T*S EENTRO = 0.01516600
eigenvalues EBANDS = -565.78768293
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72386103 eV
energy without entropy = -90.73902703 energy(sigma->0) = -90.72891637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2128087E-03 (-0.1338495E-05)
number of electron 49.9999927 magnetization
augmentation part 2.0595777 magnetization
Broyden mixing:
rms(total) = 0.12038E-02 rms(broyden)= 0.12038E-02
rms(prec ) = 0.15417E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0588
7.4488 4.0782 2.6665 2.4165 1.7875 1.0576 1.0576 1.1426 1.1426 1.0701
1.0701 0.8980 0.9283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.86309057
-Hartree energ DENC = -3121.94278499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03947680
PAW double counting = 5879.52557032 -5818.06160887
entropy T*S EENTRO = 0.01518645
eigenvalues EBANDS = -565.79815532
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72407384 eV
energy without entropy = -90.73926029 energy(sigma->0) = -90.72913599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.1551181E-03 (-0.5522377E-05)
number of electron 49.9999927 magnetization
augmentation part 2.0592794 magnetization
Broyden mixing:
rms(total) = 0.63343E-03 rms(broyden)= 0.63221E-03
rms(prec ) = 0.83324E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9136
7.4511 4.0783 2.6696 2.4157 1.7875 1.0578 1.0578 1.1432 1.1432 1.0706
1.0706 0.9289 0.8986 0.0178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.86309057
-Hartree energ DENC = -3121.93522110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03966562
PAW double counting = 5879.91869513 -5818.45483924
entropy T*S EENTRO = 0.01522046
eigenvalues EBANDS = -565.80599160
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72422896 eV
energy without entropy = -90.73944942 energy(sigma->0) = -90.72930245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.2315872E-05 (-0.4582250E-06)
number of electron 49.9999927 magnetization
augmentation part 2.0592794 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.86309057
-Hartree energ DENC = -3121.93082461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03945000
PAW double counting = 5879.84406500 -5818.38015363
entropy T*S EENTRO = 0.01521645
eigenvalues EBANDS = -565.81022625
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72423128 eV
energy without entropy = -90.73944772 energy(sigma->0) = -90.72930342
--------------------------------------------------------------------------------------------------------
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 -79.6893 2 -79.7049 3 -79.6512 4 -79.6033 5 -93.0853
6 -93.0803 7 -93.1435 8 -93.2727 9 -39.6528 10 -39.6411
11 -39.6407 12 -39.6177 13 -39.7788 14 -39.6415 15 -40.6127
16 -39.7161 17 -39.6549 18 -40.7325
E-fermi : -5.6792 XC(G=0): -2.5527 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3244 2.00000
2 -23.7789 2.00000
3 -23.7372 2.00000
4 -23.1785 2.00000
5 -14.2684 2.00000
6 -13.2150 2.00000
7 -12.8511 2.00000
8 -11.0899 2.00000
9 -10.6860 2.00000
10 -9.7489 2.00000
11 -9.5877 2.00000
12 -9.2971 2.00000
13 -9.1767 2.00000
14 -8.8712 2.00000
15 -8.6552 2.00000
16 -8.4040 2.00000
17 -8.2043 2.00000
18 -7.5505 2.00000
19 -7.4116 2.00000
20 -7.1787 2.00000
21 -7.0197 2.00000
22 -6.4938 2.00000
23 -6.2184 2.00092
24 -6.1053 2.01026
25 -5.8361 1.97188
26 0.1626 0.00000
27 0.2538 0.00000
28 0.4513 0.00000
29 0.6201 0.00000
30 0.8666 0.00000
31 1.3153 0.00000
32 1.4012 0.00000
33 1.4736 0.00000
34 1.5927 0.00000
35 1.6166 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3248 2.00000
2 -23.7794 2.00000
3 -23.7377 2.00000
4 -23.1789 2.00000
5 -14.2686 2.00000
6 -13.2153 2.00000
7 -12.8516 2.00000
8 -11.0905 2.00000
9 -10.6858 2.00000
10 -9.7474 2.00000
11 -9.5885 2.00000
12 -9.3001 2.00000
13 -9.1775 2.00000
14 -8.8715 2.00000
15 -8.6550 2.00000
16 -8.4044 2.00000
17 -8.2042 2.00000
18 -7.5515 2.00000
19 -7.4127 2.00000
20 -7.1798 2.00000
21 -7.0204 2.00000
22 -6.4951 2.00000
23 -6.2187 2.00092
24 -6.1046 2.01039
25 -5.8405 1.98337
26 0.2195 0.00000
27 0.3602 0.00000
28 0.4353 0.00000
29 0.7202 0.00000
30 0.8112 0.00000
31 1.0728 0.00000
32 1.4082 0.00000
33 1.4882 0.00000
34 1.5642 0.00000
35 1.6913 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3249 2.00000
2 -23.7794 2.00000
3 -23.7377 2.00000
4 -23.1789 2.00000
5 -14.2669 2.00000
6 -13.2164 2.00000
7 -12.8565 2.00000
8 -11.0801 2.00000
9 -10.6644 2.00000
10 -9.8129 2.00000
11 -9.5902 2.00000
12 -9.2989 2.00000
13 -9.1814 2.00000
14 -8.8427 2.00000
15 -8.6562 2.00000
16 -8.3527 2.00000
17 -8.2294 2.00000
18 -7.5496 2.00000
19 -7.4132 2.00000
20 -7.1729 2.00000
21 -7.0129 2.00000
22 -6.5264 2.00000
23 -6.2136 2.00104
24 -6.1060 2.01013
25 -5.8445 1.99292
26 0.2803 0.00000
27 0.3444 0.00000
28 0.4729 0.00000
29 0.5443 0.00000
30 0.9581 0.00000
31 1.1843 0.00000
32 1.2177 0.00000
33 1.5378 0.00000
34 1.5964 0.00000
35 1.7783 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3248 2.00000
2 -23.7793 2.00000
3 -23.7377 2.00000
4 -23.1790 2.00000
5 -14.2686 2.00000
6 -13.2153 2.00000
7 -12.8515 2.00000
8 -11.0905 2.00000
9 -10.6863 2.00000
10 -9.7491 2.00000
11 -9.5886 2.00000
12 -9.2974 2.00000
13 -9.1772 2.00000
14 -8.8710 2.00000
15 -8.6557 2.00000
16 -8.4046 2.00000
17 -8.2050 2.00000
18 -7.5514 2.00000
19 -7.4121 2.00000
20 -7.1791 2.00000
21 -7.0198 2.00000
22 -6.4951 2.00000
23 -6.2204 2.00088
24 -6.1050 2.01031
25 -5.8379 1.97675
26 0.2377 0.00000
27 0.3072 0.00000
28 0.5741 0.00000
29 0.6359 0.00000
30 0.7436 0.00000
31 0.8937 0.00000
32 1.3344 0.00000
33 1.5304 0.00000
34 1.6804 0.00000
35 1.7435 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3248 2.00000
2 -23.7794 2.00000
3 -23.7377 2.00000
4 -23.1789 2.00000
5 -14.2669 2.00000
6 -13.2163 2.00000
7 -12.8566 2.00000
8 -11.0801 2.00000
9 -10.6638 2.00000
10 -9.8110 2.00000
11 -9.5905 2.00000
12 -9.3014 2.00000
13 -9.1820 2.00000
14 -8.8423 2.00000
15 -8.6556 2.00000
16 -8.3527 2.00000
17 -8.2284 2.00000
18 -7.5497 2.00000
19 -7.4137 2.00000
20 -7.1729 2.00000
21 -7.0132 2.00000
22 -6.5265 2.00000
23 -6.2131 2.00105
24 -6.1048 2.01036
25 -5.8482 2.00135
26 0.3211 0.00000
27 0.4475 0.00000
28 0.5481 0.00000
29 0.5987 0.00000
30 0.9534 0.00000
31 1.0275 0.00000
32 1.2739 0.00000
33 1.4254 0.00000
34 1.5286 0.00000
35 1.6751 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3248 2.00000
2 -23.7793 2.00000
3 -23.7377 2.00000
4 -23.1789 2.00000
5 -14.2669 2.00000
6 -13.2163 2.00000
7 -12.8565 2.00000
8 -11.0800 2.00000
9 -10.6644 2.00000
10 -9.8127 2.00000
11 -9.5904 2.00000
12 -9.2989 2.00000
13 -9.1816 2.00000
14 -8.8421 2.00000
15 -8.6563 2.00000
16 -8.3526 2.00000
17 -8.2295 2.00000
18 -7.5497 2.00000
19 -7.4133 2.00000
20 -7.1723 2.00000
21 -7.0125 2.00000
22 -6.5267 2.00000
23 -6.2150 2.00100
24 -6.1048 2.01036
25 -5.8454 1.99493
26 0.3025 0.00000
27 0.3909 0.00000
28 0.5007 0.00000
29 0.6499 0.00000
30 0.9298 0.00000
31 1.0625 0.00000
32 1.2803 0.00000
33 1.3767 0.00000
34 1.5836 0.00000
35 1.6754 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3249 2.00000
2 -23.7793 2.00000
3 -23.7376 2.00000
4 -23.1789 2.00000
5 -14.2686 2.00000
6 -13.2153 2.00000
7 -12.8515 2.00000
8 -11.0904 2.00000
9 -10.6856 2.00000
10 -9.7473 2.00000
11 -9.5888 2.00000
12 -9.3001 2.00000
13 -9.1777 2.00000
14 -8.8709 2.00000
15 -8.6548 2.00000
16 -8.4045 2.00000
17 -8.2043 2.00000
18 -7.5516 2.00000
19 -7.4125 2.00000
20 -7.1793 2.00000
21 -7.0203 2.00000
22 -6.4951 2.00000
23 -6.2199 2.00089
24 -6.1034 2.01062
25 -5.8416 1.98603
26 0.2132 0.00000
27 0.3694 0.00000
28 0.5445 0.00000
29 0.8241 0.00000
30 0.9018 0.00000
31 0.9589 0.00000
32 1.2068 0.00000
33 1.4088 0.00000
34 1.5176 0.00000
35 1.7319 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3244 2.00000
2 -23.7790 2.00000
3 -23.7373 2.00000
4 -23.1786 2.00000
5 -14.2668 2.00000
6 -13.2161 2.00000
7 -12.8564 2.00000
8 -11.0796 2.00000
9 -10.6635 2.00000
10 -9.8107 2.00000
11 -9.5905 2.00000
12 -9.3012 2.00000
13 -9.1819 2.00000
14 -8.8414 2.00000
15 -8.6552 2.00000
16 -8.3522 2.00000
17 -8.2282 2.00000
18 -7.5492 2.00000
19 -7.4130 2.00000
20 -7.1718 2.00000
21 -7.0125 2.00000
22 -6.5258 2.00000
23 -6.2139 2.00103
24 -6.1031 2.01067
25 -5.8485 2.00194
26 0.2931 0.00000
27 0.4400 0.00000
28 0.6134 0.00000
29 0.6798 0.00000
30 1.0492 0.00000
31 1.1826 0.00000
32 1.2538 0.00000
33 1.3271 0.00000
34 1.4280 0.00000
35 1.6705 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.679 -16.761 -0.040 -0.024 0.007 0.050 0.030 -0.009
-16.761 20.567 0.051 0.030 -0.009 -0.064 -0.038 0.011
-0.040 0.051 -10.252 0.010 -0.044 12.664 -0.013 0.059
-0.024 0.030 0.010 -10.242 0.054 -0.013 12.651 -0.072
0.007 -0.009 -0.044 0.054 -10.351 0.059 -0.072 12.796
0.050 -0.064 12.664 -0.013 0.059 -15.562 0.017 -0.080
0.030 -0.038 -0.013 12.651 -0.072 0.017 -15.545 0.096
-0.009 0.011 0.059 -0.072 12.796 -0.080 0.096 -15.740
total augmentation occupancy for first ion, spin component: 1
3.018 0.577 0.141 0.083 -0.028 0.057 0.034 -0.011
0.577 0.141 0.131 0.076 -0.021 0.026 0.015 -0.005
0.141 0.131 2.277 -0.027 0.088 0.286 -0.015 0.061
0.083 0.076 -0.027 2.278 -0.105 -0.015 0.276 -0.073
-0.028 -0.021 0.088 -0.105 2.480 0.061 -0.073 0.422
0.057 0.026 0.286 -0.015 0.061 0.040 -0.005 0.017
0.034 0.015 -0.015 0.276 -0.073 -0.005 0.039 -0.020
-0.011 -0.005 0.061 -0.073 0.422 0.017 -0.020 0.080
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 352.67536 1320.11600 -518.93038 -83.15649 -83.35957 -616.29792
Hartree 1003.53631 1749.10588 369.27233 -60.35513 -60.02127 -410.43246
E(xc) -204.49678 -203.99388 -205.17110 -0.07264 0.03892 -0.44267
Local -1929.02911 -3628.03922 -444.79430 142.68266 143.30967 1010.89407
n-local 15.46325 14.09583 14.99867 0.81812 -1.14752 -0.03559
augment 7.31543 7.04376 8.07699 -0.08277 0.11789 0.54466
Kinetic 742.24229 735.18574 766.27695 -1.63555 1.41263 16.19826
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.7601889 1.0471721 -2.7377885 -1.8017964 0.3507565 0.4283569
in kB -7.6266667 1.6777555 -4.3864227 -2.8867973 0.5619742 0.6863037
external PRESSURE = -3.4451113 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
-----------------------------------------------------------------------------------------------
-.492E+02 0.192E+03 0.754E+02 0.520E+02 -.208E+03 -.852E+02 -.247E+01 0.164E+02 0.954E+01 -.107E-02 0.433E-03 0.102E-02
-.176E+03 -.613E+02 0.532E+02 0.187E+03 0.661E+02 -.494E+02 -.102E+02 -.500E+01 -.398E+01 0.733E-03 -.499E-03 0.317E-03
0.106E+03 0.681E+02 -.179E+03 -.108E+03 -.740E+02 0.196E+03 0.159E+01 0.583E+01 -.164E+02 0.449E-03 -.114E-02 0.190E-02
0.151E+03 -.120E+03 0.860E+02 -.169E+03 0.124E+03 -.104E+03 0.188E+02 -.459E+01 0.174E+02 -.148E-02 -.157E-02 -.349E-03
0.108E+03 0.151E+03 -.109E+02 -.110E+03 -.154E+03 0.108E+02 0.172E+01 0.271E+01 0.367E+00 -.203E-02 0.308E-02 0.335E-02
-.172E+03 0.790E+02 0.498E+02 0.175E+03 -.793E+02 -.506E+02 -.316E+01 0.784E-01 0.816E+00 0.943E-03 0.237E-02 -.221E-03
0.985E+02 -.897E+02 -.145E+03 -.983E+02 0.917E+02 0.147E+03 -.704E-01 -.205E+01 -.262E+01 0.400E-03 -.411E-02 0.245E-03
-.547E+02 -.157E+03 0.802E+02 0.591E+02 0.159E+03 -.830E+02 -.467E+01 -.157E+01 0.277E+01 0.880E-03 -.897E-03 -.664E-04
0.786E+01 0.407E+02 -.320E+02 -.778E+01 -.433E+02 0.341E+02 -.123E+00 0.244E+01 -.211E+01 -.107E-03 -.508E-04 0.289E-03
0.424E+02 0.201E+02 0.301E+02 -.447E+02 -.204E+02 -.323E+02 0.232E+01 0.293E+00 0.216E+01 -.135E-03 0.101E-03 0.809E-04
-.293E+02 0.166E+02 0.453E+02 0.304E+02 -.174E+02 -.483E+02 -.110E+01 0.670E+00 0.295E+01 0.209E-03 0.271E-04 -.386E-03
-.449E+02 0.145E+02 -.266E+02 0.471E+02 -.150E+02 0.289E+02 -.221E+01 0.476E+00 -.224E+01 0.210E-03 0.121E-03 0.248E-03
0.470E+02 -.161E+02 -.231E+02 -.500E+02 0.168E+02 0.237E+02 0.299E+01 -.618E+00 -.871E+00 -.173E-03 -.170E-03 0.222E-03
-.152E+02 -.255E+02 -.485E+02 0.172E+02 0.267E+02 0.508E+02 -.193E+01 -.136E+01 -.210E+01 0.155E-03 -.187E-04 0.222E-03
-.132E+02 -.342E+02 -.882E+01 0.168E+02 0.365E+02 0.102E+02 -.415E+01 -.195E+01 -.149E+01 0.212E-03 0.277E-03 0.131E-03
-.168E+01 -.245E+02 0.500E+02 0.118E+01 0.254E+02 -.530E+02 0.280E+00 -.101E+01 0.300E+01 0.976E-04 0.136E-03 -.379E-03
-.360E+02 -.382E+02 -.113E+02 0.375E+02 0.402E+02 0.129E+02 -.215E+01 -.188E+01 -.120E+01 0.143E-03 0.176E-03 0.100E-03
0.309E+02 -.264E+02 0.803E+01 -.348E+02 0.252E+02 -.923E+01 0.435E+01 0.187E+01 0.135E+01 -.140E-03 0.100E-03 -.102E-05
-----------------------------------------------------------------------------------------------
0.159E+00 -.107E+02 -.738E+01 0.156E-12 -.817E-13 -.160E-13 -.151E+00 0.107E+02 0.738E+01 -.702E-03 -.163E-02 0.673E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.75147 2.24185 4.86786 0.336707 0.048476 -0.178437
5.69901 4.75100 4.59929 0.150577 -0.169684 -0.131460
3.05282 3.53889 6.53381 -0.013279 -0.079509 0.125389
3.30191 5.77372 5.07046 0.689465 -0.094042 -0.141551
3.32136 2.17379 5.65268 -0.216529 0.166962 0.225243
6.07453 3.17303 4.56352 0.030214 -0.276658 -0.013044
2.86825 5.16789 6.55081 0.146489 -0.069520 -0.003317
4.84717 6.13027 4.46718 -0.301986 -0.098755 -0.072940
3.37171 1.04992 6.61455 -0.045254 -0.112351 0.029830
2.23822 2.03213 4.64582 -0.030213 -0.064633 -0.034226
6.58073 2.85261 3.20846 0.013928 -0.135955 -0.076134
7.10418 2.94130 5.61050 0.001137 -0.072661 0.020571
1.45789 5.46936 6.92908 0.038106 0.051921 -0.289322
3.78489 5.79844 7.53867 0.059368 -0.124991 0.147530
3.90306 8.13138 5.26208 -0.531426 0.418216 -0.142926
4.69038 6.58756 3.05758 -0.218706 -0.153580 0.053065
5.82426 7.07696 5.09970 -0.573337 0.091812 0.335474
3.22903 7.83507 5.03851 0.464740 0.674952 0.146255
-----------------------------------------------------------------------------------
total drift: 0.006921 -0.002494 0.010268
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.7242312759 eV
energy without entropy= -90.7394477212 energy(sigma->0) = -90.72930342
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.978 0.005 4.219
2 1.233 2.998 0.004 4.235
3 1.234 2.977 0.005 4.216
4 1.244 2.942 0.006 4.192
5 0.673 0.960 0.311 1.944
6 0.672 0.964 0.316 1.952
7 0.673 0.958 0.302 1.933
8 0.671 0.936 0.293 1.900
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.151 0.001 0.000 0.152
14 0.153 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.153 0.001 0.000 0.154
--------------------------------------------------
tot 9.16 15.72 1.24 26.13
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 150.449
User time (sec): 149.737
System time (sec): 0.712
Elapsed time (sec): 150.556
Maximum memory used (kb): 884152.
Average memory used (kb): N/A
Minor page faults: 136893
Major page faults: 0
Voluntary context switches: 2199