./iterations/neb0_image08_iter22_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 2024.09.29 21:29:23
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 0.471 0.220 0.490- 6 1.64 5 1.65
2 0.554 0.458 0.398- 8 1.63 6 1.65
3 0.330 0.360 0.673- 7 1.63 5 1.64
4 0.365 0.591 0.543- 7 1.66 8 1.71
5 0.334 0.223 0.582- 9 1.49 10 1.50 3 1.64 1 1.65
6 0.602 0.306 0.442- 11 1.50 12 1.50 1 1.64 2 1.65
7 0.294 0.519 0.674- 14 1.49 13 1.50 3 1.63 4 1.66
8 0.504 0.606 0.446- 16 1.46 17 1.47 2 1.63 4 1.71
9 0.337 0.107 0.675- 5 1.49
10 0.216 0.219 0.489- 5 1.50
11 0.662 0.232 0.326- 6 1.50
12 0.700 0.316 0.555- 6 1.50
13 0.145 0.528 0.678- 7 1.50
14 0.344 0.566 0.807- 7 1.49
15 0.330 0.844 0.414- 18 0.77
16 0.501 0.677 0.319- 8 1.46
17 0.602 0.671 0.533- 8 1.47
18 0.317 0.831 0.488- 15 0.77
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)
0.471057040 0.219725550 0.489503750
0.554438930 0.457626800 0.398095100
0.329564950 0.359739310 0.672835790
0.364737780 0.590976330 0.542550780
0.334400180 0.223054610 0.581612060
0.602121780 0.306327400 0.441912760
0.294184630 0.518954630 0.674090350
0.504350940 0.605763090 0.445782940
0.337325420 0.106929370 0.675215190
0.216488030 0.218584270 0.489086480
0.662152380 0.232477560 0.326456760
0.699756790 0.315774700 0.555087120
0.144772630 0.527505190 0.677784550
0.344267470 0.566042630 0.806620570
0.330479270 0.844042680 0.414105480
0.500761340 0.677197940 0.318657130
0.602340560 0.670897440 0.533345380
0.316886040 0.830898470 0.488315840
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)
0.47105704 0.21972555 0.48950375
0.55443893 0.45762680 0.39809510
0.32956495 0.35973931 0.67283579
0.36473778 0.59097633 0.54255078
0.33440018 0.22305461 0.58161206
0.60212178 0.30632740 0.44191276
0.29418463 0.51895463 0.67409035
0.50435094 0.60576309 0.44578294
0.33732542 0.10692937 0.67521519
0.21648803 0.21858427 0.48908648
0.66215238 0.23247756 0.32645676
0.69975679 0.31577470 0.55508712
0.14477263 0.52750519 0.67778455
0.34426747 0.56604263 0.80662057
0.33047927 0.84404268 0.41410548
0.50076134 0.67719794 0.31865713
0.60234056 0.67089744 0.53334538
0.31688604 0.83089847 0.48831584
position of ions in cartesian coordinates (Angst):
4.71057040 2.19725550 4.89503750
5.54438930 4.57626800 3.98095100
3.29564950 3.59739310 6.72835790
3.64737780 5.90976330 5.42550780
3.34400180 2.23054610 5.81612060
6.02121780 3.06327400 4.41912760
2.94184630 5.18954630 6.74090350
5.04350940 6.05763090 4.45782940
3.37325420 1.06929370 6.75215190
2.16488030 2.18584270 4.89086480
6.62152380 2.32477560 3.26456760
6.99756790 3.15774700 5.55087120
1.44772630 5.27505190 6.77784550
3.44267470 5.66042630 8.06620570
3.30479270 8.44042680 4.14105480
5.00761340 6.77197940 3.18657130
6.02340560 6.70897440 5.33345380
3.16886040 8.30898470 4.88315840
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 4069 (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) : 0.3734270E+03 (-0.1426998E+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 = 1077.05390958
-Hartree energ DENC = -2870.75418618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.02794301
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00919737
eigenvalues EBANDS = -265.63465201
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.42702975 eV
energy without entropy = 373.41783238 energy(sigma->0) = 373.42396396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3703851E+03 (-0.3581481E+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 = 1077.05390958
-Hartree energ DENC = -2870.75418618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.02794301
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00809960
eigenvalues EBANDS = -636.01870025
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.04188375 eV
energy without entropy = 3.03378415 energy(sigma->0) = 3.03918388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9941020E+02 (-0.9906787E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.05390958
-Hartree energ DENC = -2870.75418618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.02794301
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01606328
eigenvalues EBANDS = -735.43686242
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.36831474 eV
energy without entropy = -96.38437802 energy(sigma->0) = -96.37366917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4493213E+01 (-0.4481277E+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 = 1077.05390958
-Hartree energ DENC = -2870.75418618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.02794301
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02132468
eigenvalues EBANDS = -739.93533686
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.86152779 eV
energy without entropy = -100.88285247 energy(sigma->0) = -100.86863601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8893717E-01 (-0.8889276E-01)
number of electron 50.0000130 magnetization
augmentation part 2.6969252 magnetization
Broyden mixing:
rms(total) = 0.22532E+01 rms(broyden)= 0.22523E+01
rms(prec ) = 0.27589E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.05390958
-Hartree energ DENC = -2870.75418618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.02794301
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02094993
eigenvalues EBANDS = -740.02389928
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.95046496 eV
energy without entropy = -100.97141489 energy(sigma->0) = -100.95744827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8637845E+01 (-0.3075090E+01)
number of electron 50.0000108 magnetization
augmentation part 2.1281246 magnetization
Broyden mixing:
rms(total) = 0.11787E+01 rms(broyden)= 0.11784E+01
rms(prec ) = 0.13115E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1832
1.1832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.05390958
-Hartree energ DENC = -2972.43262115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.81772888
PAW double counting = 3129.86248244 -3068.23699714
entropy T*S EENTRO = 0.02103779
eigenvalues EBANDS = -635.03331166
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.31262007 eV
energy without entropy = -92.33365785 energy(sigma->0) = -92.31963266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8550659E+00 (-0.1705339E+00)
number of electron 50.0000105 magnetization
augmentation part 2.0407656 magnetization
Broyden mixing:
rms(total) = 0.47883E+00 rms(broyden)= 0.47876E+00
rms(prec ) = 0.58381E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2706
1.1161 1.4252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.05390958
-Hartree energ DENC = -2998.47901431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.95011758
PAW double counting = 4799.33034886 -4737.82490221
entropy T*S EENTRO = 0.01813607
eigenvalues EBANDS = -610.14130087
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.45755412 eV
energy without entropy = -91.47569019 energy(sigma->0) = -91.46359947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3754209E+00 (-0.5621032E-01)
number of electron 50.0000106 magnetization
augmentation part 2.0610881 magnetization
Broyden mixing:
rms(total) = 0.16473E+00 rms(broyden)= 0.16472E+00
rms(prec ) = 0.22489E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4660
2.1788 1.1096 1.1096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.05390958
-Hartree energ DENC = -3014.01836592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.22930868
PAW double counting = 5539.44421383 -5477.94382857
entropy T*S EENTRO = 0.01620923
eigenvalues EBANDS = -595.49873126
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.08213325 eV
energy without entropy = -91.09834247 energy(sigma->0) = -91.08753632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8478451E-01 (-0.1311360E-01)
number of electron 50.0000107 magnetization
augmentation part 2.0621366 magnetization
Broyden mixing:
rms(total) = 0.43302E-01 rms(broyden)= 0.43279E-01
rms(prec ) = 0.87089E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5466
2.4086 1.0884 1.0884 1.6009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.05390958
-Hartree energ DENC = -3029.98486930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23060197
PAW double counting = 5828.60838379 -5767.16435253
entropy T*S EENTRO = 0.01618341
eigenvalues EBANDS = -580.39235685
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.99734874 eV
energy without entropy = -91.01353215 energy(sigma->0) = -91.00274321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.9810736E-02 (-0.3800960E-02)
number of electron 50.0000106 magnetization
augmentation part 2.0531628 magnetization
Broyden mixing:
rms(total) = 0.28456E-01 rms(broyden)= 0.28445E-01
rms(prec ) = 0.53509E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6565
2.5006 2.5006 0.9615 1.1599 1.1599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.05390958
-Hartree energ DENC = -3039.21799439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59479093
PAW double counting = 5843.89945562 -5782.46788008
entropy T*S EENTRO = 0.01671147
eigenvalues EBANDS = -571.50168232
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.98753800 eV
energy without entropy = -91.00424947 energy(sigma->0) = -90.99310849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4566847E-02 (-0.1104436E-02)
number of electron 50.0000106 magnetization
augmentation part 2.0596236 magnetization
Broyden mixing:
rms(total) = 0.15258E-01 rms(broyden)= 0.15251E-01
rms(prec ) = 0.30690E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5953
2.6708 2.1154 1.4900 0.9706 1.1626 1.1626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.05390958
-Hartree energ DENC = -3041.43308886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53744725
PAW double counting = 5761.38460545 -5699.90798021
entropy T*S EENTRO = 0.01667949
eigenvalues EBANDS = -569.27882875
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.99210485 eV
energy without entropy = -91.00878434 energy(sigma->0) = -90.99766468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2535215E-02 (-0.2344108E-03)
number of electron 50.0000106 magnetization
augmentation part 2.0578208 magnetization
Broyden mixing:
rms(total) = 0.84366E-02 rms(broyden)= 0.84353E-02
rms(prec ) = 0.19184E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7329
3.4055 2.4356 2.0634 1.1399 1.1399 0.9394 1.0067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.05390958
-Hartree energ DENC = -3044.05990023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63655577
PAW double counting = 5784.32810104 -5722.85415239
entropy T*S EENTRO = 0.01664096
eigenvalues EBANDS = -566.75094598
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.99464006 eV
energy without entropy = -91.01128103 energy(sigma->0) = -91.00018705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.3981855E-02 (-0.1578109E-03)
number of electron 50.0000107 magnetization
augmentation part 2.0575633 magnetization
Broyden mixing:
rms(total) = 0.58441E-02 rms(broyden)= 0.58419E-02
rms(prec ) = 0.10711E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7026
3.6112 2.4984 2.0786 0.9271 1.1149 1.1149 1.1381 1.1381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.05390958
-Hartree energ DENC = -3045.84533404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64836497
PAW double counting = 5777.68370788 -5716.20222352
entropy T*S EENTRO = 0.01661280
eigenvalues EBANDS = -564.98881077
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.99862192 eV
energy without entropy = -91.01523472 energy(sigma->0) = -91.00415952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.2820129E-02 (-0.6843784E-04)
number of electron 50.0000106 magnetization
augmentation part 2.0578304 magnetization
Broyden mixing:
rms(total) = 0.42247E-02 rms(broyden)= 0.42232E-02
rms(prec ) = 0.72566E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8196
4.9781 2.6371 2.2278 0.9455 1.1432 1.1296 1.1296 1.0926 1.0926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.05390958
-Hartree energ DENC = -3046.27323085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64637787
PAW double counting = 5778.30419116 -5716.82366121
entropy T*S EENTRO = 0.01665455
eigenvalues EBANDS = -564.56083434
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.00144205 eV
energy without entropy = -91.01809660 energy(sigma->0) = -91.00699356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1913289E-02 (-0.3691724E-04)
number of electron 50.0000106 magnetization
augmentation part 2.0568330 magnetization
Broyden mixing:
rms(total) = 0.31893E-02 rms(broyden)= 0.31882E-02
rms(prec ) = 0.48745E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8424
5.6792 2.6785 2.3663 1.6874 1.0910 1.0910 0.9506 0.9506 0.9649 0.9649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.05390958
-Hartree energ DENC = -3046.71281989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65678750
PAW double counting = 5784.82002323 -5723.34247654
entropy T*S EENTRO = 0.01665544
eigenvalues EBANDS = -564.13058584
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.00335534 eV
energy without entropy = -91.02001078 energy(sigma->0) = -91.00890715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.1243765E-02 (-0.1894700E-04)
number of electron 50.0000106 magnetization
augmentation part 2.0565636 magnetization
Broyden mixing:
rms(total) = 0.21293E-02 rms(broyden)= 0.21282E-02
rms(prec ) = 0.32556E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9765
6.7874 3.0615 2.5269 1.9372 1.1751 1.1751 1.1504 1.0298 0.9279 0.9850
0.9850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.05390958
-Hartree energ DENC = -3046.80381539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65542029
PAW double counting = 5784.25451223 -5722.77740362
entropy T*S EENTRO = 0.01663987
eigenvalues EBANDS = -564.03901325
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.00459910 eV
energy without entropy = -91.02123897 energy(sigma->0) = -91.01014573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.9323149E-03 (-0.1891721E-04)
number of electron 50.0000106 magnetization
augmentation part 2.0574737 magnetization
Broyden mixing:
rms(total) = 0.15088E-02 rms(broyden)= 0.15076E-02
rms(prec ) = 0.20254E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9339
6.9695 3.2342 2.4754 2.1461 1.3798 0.9646 0.9646 1.1317 1.1317 0.9692
0.9692 0.8707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.05390958
-Hartree energ DENC = -3046.63508586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64430625
PAW double counting = 5781.48241213 -5720.00316309
entropy T*S EENTRO = 0.01660868
eigenvalues EBANDS = -564.19967030
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.00553142 eV
energy without entropy = -91.02214009 energy(sigma->0) = -91.01106764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2094751E-03 (-0.1981844E-05)
number of electron 50.0000106 magnetization
augmentation part 2.0573861 magnetization
Broyden mixing:
rms(total) = 0.86724E-03 rms(broyden)= 0.86716E-03
rms(prec ) = 0.11530E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0732
7.5416 4.1114 2.7512 2.4479 1.6946 1.0014 1.0014 1.1873 1.1873 1.0949
1.0949 0.9561 0.8811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.05390958
-Hartree energ DENC = -3046.64812672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64471788
PAW double counting = 5780.98605434 -5719.50711917
entropy T*S EENTRO = 0.01662194
eigenvalues EBANDS = -564.18694995
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.00574089 eV
energy without entropy = -91.02236284 energy(sigma->0) = -91.01128154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 603
total energy-change (2. order) :-0.1883835E-03 (-0.5118331E-05)
number of electron 50.0000106 magnetization
augmentation part 2.0569830 magnetization
Broyden mixing:
rms(total) = 0.71927E-03 rms(broyden)= 0.71847E-03
rms(prec ) = 0.93308E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9575
7.4795 4.2585 2.6691 2.4456 1.7602 1.0032 1.0032 1.1586 1.1586 1.0789
1.0789 0.9467 0.8269 0.5369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.05390958
-Hartree energ DENC = -3046.66430012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64608080
PAW double counting = 5781.95537569 -5720.47678843
entropy T*S EENTRO = 0.01663473
eigenvalues EBANDS = -564.17199271
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.00592928 eV
energy without entropy = -91.02256400 energy(sigma->0) = -91.01147419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.3527000E-05 (-0.2517874E-06)
number of electron 50.0000106 magnetization
augmentation part 2.0569830 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.05390958
-Hartree energ DENC = -3046.65290420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64551419
PAW double counting = 5781.81004889 -5720.33128145
entropy T*S EENTRO = 0.01662895
eigenvalues EBANDS = -564.18299995
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.00593280 eV
energy without entropy = -91.02256175 energy(sigma->0) = -91.01147579
--------------------------------------------------------------------------------------------------------
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 -79.5999 2 -79.7557 3 -79.6373 4 -79.6565 5 -93.1134
6 -93.1419 7 -93.1366 8 -93.3015 9 -39.6349 10 -39.6117
11 -39.6607 12 -39.5861 13 -39.6172 14 -39.5753 15 -40.3539
16 -40.0506 17 -39.7307 18 -40.3820
E-fermi : -5.7013 XC(G=0): -2.5875 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2559 2.00000
2 -23.8040 2.00000
3 -23.6192 2.00000
4 -23.1358 2.00000
5 -14.2443 2.00000
6 -13.0807 2.00000
7 -12.9162 2.00000
8 -10.9794 2.00000
9 -10.3600 2.00000
10 -9.6624 2.00000
11 -9.4712 2.00000
12 -9.1998 2.00000
13 -9.1509 2.00000
14 -8.9578 2.00000
15 -8.6382 2.00000
16 -8.4734 2.00000
17 -8.1174 2.00000
18 -7.6047 2.00000
19 -7.5099 2.00000
20 -7.1162 2.00000
21 -6.8876 2.00000
22 -6.7199 2.00000
23 -6.2015 2.00230
24 -6.1098 2.01389
25 -5.8598 1.97623
26 0.1649 0.00000
27 0.2451 0.00000
28 0.4720 0.00000
29 0.5978 0.00000
30 0.6801 0.00000
31 1.2965 0.00000
32 1.4003 0.00000
33 1.4399 0.00000
34 1.5294 0.00000
35 1.7536 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2563 2.00000
2 -23.8046 2.00000
3 -23.6197 2.00000
4 -23.1363 2.00000
5 -14.2445 2.00000
6 -13.0809 2.00000
7 -12.9168 2.00000
8 -10.9800 2.00000
9 -10.3585 2.00000
10 -9.6643 2.00000
11 -9.4713 2.00000
12 -9.2009 2.00000
13 -9.1515 2.00000
14 -8.9580 2.00000
15 -8.6383 2.00000
16 -8.4739 2.00000
17 -8.1179 2.00000
18 -7.6056 2.00000
19 -7.5109 2.00000
20 -7.1175 2.00000
21 -6.8888 2.00000
22 -6.7210 2.00000
23 -6.2000 2.00238
24 -6.1069 2.01459
25 -5.8679 1.99619
26 0.1926 0.00000
27 0.3757 0.00000
28 0.4789 0.00000
29 0.6465 0.00000
30 0.6834 0.00000
31 0.9335 0.00000
32 1.3749 0.00000
33 1.4408 0.00000
34 1.6536 0.00000
35 1.7362 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2563 2.00000
2 -23.8045 2.00000
3 -23.6199 2.00000
4 -23.1363 2.00000
5 -14.2437 2.00000
6 -13.0814 2.00000
7 -12.9185 2.00000
8 -10.9778 2.00000
9 -10.3392 2.00000
10 -9.6518 2.00000
11 -9.5352 2.00000
12 -9.2301 2.00000
13 -9.1492 2.00000
14 -8.9340 2.00000
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band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
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
13.666 -16.743 -0.043 -0.021 0.002 0.054 0.027 -0.002
-16.743 20.544 0.054 0.027 -0.002 -0.068 -0.034 0.002
-0.043 0.054 -10.230 0.013 -0.037 12.634 -0.017 0.050
-0.021 0.027 0.013 -10.237 0.064 -0.017 12.643 -0.085
0.002 -0.002 -0.037 0.064 -10.325 0.050 -0.085 12.760
0.054 -0.068 12.634 -0.017 0.050 -15.521 0.023 -0.067
0.027 -0.034 -0.017 12.643 -0.085 0.023 -15.533 0.115
-0.002 0.002 0.050 -0.085 12.760 -0.067 0.115 -15.691
total augmentation occupancy for first ion, spin component: 1
3.009 0.573 0.150 0.070 -0.005 0.061 0.029 -0.002
0.573 0.140 0.138 0.068 -0.006 0.028 0.013 -0.001
0.150 0.138 2.267 -0.027 0.074 0.279 -0.018 0.051
0.070 0.068 -0.027 2.297 -0.124 -0.018 0.292 -0.087
-0.005 -0.006 0.074 -0.124 2.453 0.051 -0.087 0.409
0.061 0.028 0.279 -0.018 0.051 0.039 -0.005 0.014
0.029 0.013 -0.018 0.292 -0.087 -0.005 0.043 -0.025
-0.002 -0.001 0.051 -0.087 0.409 0.014 -0.025 0.076
------------------------ 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 46.30451 1247.09494 -216.34766 -84.42369 -54.29093 -733.35216
Hartree 770.39594 1693.00151 583.22325 -60.20511 -40.62389 -477.81182
E(xc) -204.35896 -203.82071 -204.45904 -0.09554 -0.07491 -0.64549
Local -1397.90457 -3500.29601 -951.12938 142.41644 92.94542 1188.53994
n-local 13.66311 14.41293 15.64356 0.49146 0.48411 -0.09601
augment 7.74808 7.04606 7.74954 0.03585 -0.03183 0.81134
Kinetic 751.68959 734.36226 752.06206 0.85445 1.79486 25.45912
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.9292334 -0.6659610 -5.7246197 -0.9261642 0.2028136 2.9049257
in kB -7.8975060 -1.0669877 -9.1718559 -1.4838792 0.3249434 4.6542061
external PRESSURE = -6.0454499 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
-----------------------------------------------------------------------------------------------
-.334E+02 0.192E+03 0.613E+02 0.341E+02 -.209E+03 -.699E+02 -.773E+00 0.173E+02 0.875E+01 -.232E-03 -.265E-02 -.158E-02
-.111E+03 -.378E+02 0.168E+03 0.112E+03 0.380E+02 -.187E+03 -.350E+00 -.545E+00 0.186E+02 -.619E-03 -.562E-03 -.113E-02
0.650E+02 0.601E+02 -.186E+03 -.590E+02 -.653E+02 0.204E+03 -.590E+01 0.448E+01 -.180E+02 0.939E-03 -.356E-03 0.480E-03
0.916E+02 -.157E+03 0.156E+02 -.102E+03 0.167E+03 -.235E+02 0.106E+02 -.105E+02 0.736E+01 -.416E-03 0.198E-03 0.128E-04
0.115E+03 0.143E+03 -.214E+02 -.117E+03 -.145E+03 0.215E+02 0.243E+01 0.186E+01 -.205E+00 0.281E-02 -.336E-03 -.181E-02
-.173E+03 0.740E+02 0.415E+02 0.176E+03 -.755E+02 -.406E+02 -.284E+01 0.132E+01 -.808E+00 -.295E-02 -.163E-02 0.632E-03
0.110E+03 -.955E+02 -.128E+03 -.112E+03 0.943E+02 0.132E+03 0.202E+01 0.122E+01 -.397E+01 0.188E-03 0.166E-04 0.395E-05
-.637E+02 -.152E+03 0.566E+02 0.696E+02 0.154E+03 -.577E+02 -.662E+01 -.308E+01 0.233E+01 -.133E-03 -.295E-03 -.166E-03
0.871E+01 0.406E+02 -.315E+02 -.865E+01 -.430E+02 0.334E+02 -.702E-01 0.246E+01 -.200E+01 0.100E-03 -.211E-03 -.786E-04
0.456E+02 0.165E+02 0.255E+02 -.480E+02 -.166E+02 -.273E+02 0.243E+01 0.101E+00 0.193E+01 0.126E-03 -.828E-04 -.110E-03
-.308E+02 0.260E+02 0.375E+02 0.320E+02 -.273E+02 -.398E+02 -.126E+01 0.160E+01 0.241E+01 -.872E-04 -.232E-03 -.151E-03
-.456E+02 0.651E+01 -.284E+02 0.476E+02 -.629E+01 0.307E+02 -.203E+01 -.174E+00 -.235E+01 -.603E-04 -.498E-04 0.187E-03
0.508E+02 -.116E+02 -.130E+02 -.538E+02 0.120E+02 0.128E+02 0.311E+01 -.101E+00 -.170E+00 -.190E-03 0.281E-04 0.121E-03
-.409E+01 -.218E+02 -.493E+02 0.527E+01 0.230E+02 0.518E+02 -.101E+01 -.909E+00 -.284E+01 0.576E-04 0.152E-03 0.151E-03
0.717E+01 -.163E+02 0.305E+02 -.646E+01 0.172E+02 -.347E+02 -.825E+00 -.836E+00 0.470E+01 0.200E-03 0.155E-03 -.114E-03
-.549E+01 -.317E+02 0.436E+02 0.491E+01 0.337E+02 -.469E+02 -.831E-01 -.159E+01 0.297E+01 0.142E-04 0.154E-03 -.186E-03
-.397E+02 -.326E+02 -.201E+02 0.422E+02 0.342E+02 0.223E+02 -.218E+01 -.148E+01 -.196E+01 0.239E-04 0.115E-03 0.134E-03
0.158E+02 -.144E+02 -.138E+02 -.167E+02 0.137E+02 0.180E+02 0.900E+00 0.858E+00 -.472E+01 0.124E-03 0.832E-04 0.283E-03
-----------------------------------------------------------------------------------------------
0.248E+01 -.121E+02 -.120E+02 0.178E-13 0.320E-13 0.533E-13 -.248E+01 0.121E+02 0.120E+02 -.105E-03 -.551E-02 -.332E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71057 2.19726 4.89504 -0.152690 -0.094773 0.120459
5.54439 4.57627 3.98095 0.206524 -0.381265 -0.033526
3.29565 3.59739 6.72836 0.140363 -0.654109 -0.100845
3.64738 5.90976 5.42551 0.517146 0.107082 -0.551646
3.34400 2.23055 5.81612 0.079908 -0.072314 -0.075565
6.02122 3.06327 4.41913 0.032933 -0.190258 0.101320
2.94185 5.18955 6.74090 0.018155 0.094640 0.026586
5.04351 6.05763 4.45783 -0.696122 -0.538395 1.215317
3.37325 1.06929 6.75215 -0.011856 0.071596 -0.093118
2.16488 2.18584 4.89086 0.107463 -0.003764 0.120023
6.62152 2.32478 3.26457 -0.102757 0.258140 0.063107
6.99757 3.15775 5.55087 -0.067727 0.045198 -0.082894
1.44773 5.27505 6.77785 0.138144 0.311374 -0.393637
3.44267 5.66043 8.06621 0.181615 0.279973 -0.244507
3.30479 8.44043 4.14105 -0.119163 0.066258 0.448566
5.00761 6.77198 3.18657 -0.660651 0.393637 -0.280679
6.02341 6.70897 5.33345 0.330068 0.137786 0.265234
3.16886 8.30898 4.88316 0.058647 0.169193 -0.504196
-----------------------------------------------------------------------------------
total drift: -0.002928 -0.006810 -0.010030
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.0059328028 eV
energy without entropy= -91.0225617533 energy(sigma->0) = -91.01147579
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.973 0.005 4.214
2 1.236 2.977 0.005 4.218
3 1.237 2.979 0.005 4.221
4 1.233 2.949 0.004 4.186
5 0.671 0.950 0.302 1.924
6 0.670 0.952 0.304 1.926
7 0.670 0.951 0.305 1.926
8 0.673 0.944 0.289 1.906
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.151
11 0.151 0.001 0.000 0.151
12 0.151 0.001 0.000 0.152
13 0.151 0.001 0.000 0.152
14 0.152 0.001 0.000 0.152
15 0.155 0.001 0.000 0.156
16 0.155 0.001 0.000 0.155
17 0.155 0.001 0.000 0.156
18 0.154 0.001 0.000 0.155
--------------------------------------------------
tot 9.15 15.68 1.22 26.05
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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): 150.712
User time (sec): 149.884
System time (sec): 0.828
Elapsed time (sec): 151.054
Maximum memory used (kb): 880760.
Average memory used (kb): N/A
Minor page faults: 144739
Major page faults: 0
Voluntary context switches: 4713