./iterations/neb0_image04_iter77_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 00:04:08
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 0.468 0.231 0.485- 5 1.64 6 1.65
2 0.519 0.482 0.404- 6 1.63 8 1.66
3 0.325 0.361 0.676- 7 1.64 5 1.65
4 0.342 0.607 0.577- 18 0.96 7 1.65
5 0.331 0.231 0.576- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.585 0.336 0.438- 12 1.49 11 1.49 2 1.63 1 1.65
7 0.279 0.517 0.700- 14 1.48 13 1.49 3 1.64 4 1.65
8 0.523 0.647 0.404- 16 1.49 17 1.50 15 1.50 2 1.66
9 0.329 0.111 0.664- 5 1.49
10 0.214 0.234 0.483- 5 1.49
11 0.651 0.279 0.317- 6 1.49
12 0.682 0.350 0.550- 6 1.49
13 0.131 0.529 0.699- 7 1.49
14 0.338 0.562 0.829- 7 1.48
15 0.397 0.729 0.393- 8 1.50
16 0.588 0.682 0.275- 8 1.49
17 0.605 0.695 0.519- 8 1.50
18 0.303 0.688 0.542- 4 0.96
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)
0.467540870 0.230768480 0.485161100
0.519011200 0.481539070 0.403888150
0.324521790 0.361411850 0.676297360
0.341780940 0.606712460 0.576839510
0.330537710 0.231210410 0.575722580
0.585435460 0.336387150 0.438033580
0.279248890 0.516789230 0.700203730
0.522891060 0.647025400 0.403894640
0.329423790 0.111018650 0.663567440
0.213612410 0.234193430 0.483477240
0.650656190 0.279257360 0.317075830
0.681789980 0.350350390 0.550441100
0.131042650 0.529294590 0.699307590
0.338245400 0.561772710 0.828765320
0.397496540 0.729143920 0.392611580
0.588301100 0.682435850 0.274809970
0.605275710 0.695230730 0.519038790
0.303274450 0.687976270 0.541922480
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)
0.46754087 0.23076848 0.48516110
0.51901120 0.48153907 0.40388815
0.32452179 0.36141185 0.67629736
0.34178094 0.60671246 0.57683951
0.33053771 0.23121041 0.57572258
0.58543546 0.33638715 0.43803358
0.27924889 0.51678923 0.70020373
0.52289106 0.64702540 0.40389464
0.32942379 0.11101865 0.66356744
0.21361241 0.23419343 0.48347724
0.65065619 0.27925736 0.31707583
0.68178998 0.35035039 0.55044110
0.13104265 0.52929459 0.69930759
0.33824540 0.56177271 0.82876532
0.39749654 0.72914392 0.39261158
0.58830110 0.68243585 0.27480997
0.60527571 0.69523073 0.51903879
0.30327445 0.68797627 0.54192248
position of ions in cartesian coordinates (Angst):
4.67540870 2.30768480 4.85161100
5.19011200 4.81539070 4.03888150
3.24521790 3.61411850 6.76297360
3.41780940 6.06712460 5.76839510
3.30537710 2.31210410 5.75722580
5.85435460 3.36387150 4.38033580
2.79248890 5.16789230 7.00203730
5.22891060 6.47025400 4.03894640
3.29423790 1.11018650 6.63567440
2.13612410 2.34193430 4.83477240
6.50656190 2.79257360 3.17075830
6.81789980 3.50350390 5.50441100
1.31042650 5.29294590 6.99307590
3.38245400 5.61772710 8.28765320
3.97496540 7.29143920 3.92611580
5.88301100 6.82435850 2.74809970
6.05275710 6.95230730 5.19038790
3.03274450 6.87976270 5.41922480
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3711350E+03 (-0.1431761E+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 = 1057.93005765
-Hartree energ DENC = -2850.05168065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29505314
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00899186
eigenvalues EBANDS = -269.75427457
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.13498169 eV
energy without entropy = 371.14397356 energy(sigma->0) = 371.13797898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3666011E+03 (-0.3537886E+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 = 1057.93005765
-Hartree energ DENC = -2850.05168065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29505314
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00421317
eigenvalues EBANDS = -636.36852980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.53393150 eV
energy without entropy = 4.52971833 energy(sigma->0) = 4.53252711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) :-0.1000090E+03 (-0.9970107E+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 = 1057.93005765
-Hartree energ DENC = -2850.05168065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29505314
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02691563
eigenvalues EBANDS = -736.40018871
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.47502495 eV
energy without entropy = -95.50194058 energy(sigma->0) = -95.48399683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4307546E+01 (-0.4297126E+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 = 1057.93005765
-Hartree energ DENC = -2850.05168065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29505314
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03730365
eigenvalues EBANDS = -740.71812235
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.78257057 eV
energy without entropy = -99.81987421 energy(sigma->0) = -99.79500512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8218759E-01 (-0.8215113E-01)
number of electron 49.9999976 magnetization
augmentation part 2.6742510 magnetization
Broyden mixing:
rms(total) = 0.22201E+01 rms(broyden)= 0.22191E+01
rms(prec ) = 0.27266E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.93005765
-Hartree energ DENC = -2850.05168065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29505314
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03681203
eigenvalues EBANDS = -740.79981832
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.86475816 eV
energy without entropy = -99.90157019 energy(sigma->0) = -99.87702884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) : 0.8491788E+01 (-0.3000948E+01)
number of electron 49.9999983 magnetization
augmentation part 2.1213660 magnetization
Broyden mixing:
rms(total) = 0.11598E+01 rms(broyden)= 0.11594E+01
rms(prec ) = 0.12958E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1816
1.1816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.93005765
-Hartree energ DENC = -2952.18440731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.93069582
PAW double counting = 3103.42804392 -3041.83428945
entropy T*S EENTRO = 0.02136884
eigenvalues EBANDS = -635.29959054
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.37296987 eV
energy without entropy = -91.39433871 energy(sigma->0) = -91.38009281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8547139E+00 (-0.1728163E+00)
number of electron 49.9999984 magnetization
augmentation part 2.0333444 magnetization
Broyden mixing:
rms(total) = 0.47851E+00 rms(broyden)= 0.47845E+00
rms(prec ) = 0.58759E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2687
1.1266 1.4107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.93005765
-Hartree energ DENC = -2979.12600371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.04090312
PAW double counting = 4731.05634195 -4669.59216773
entropy T*S EENTRO = 0.01738790
eigenvalues EBANDS = -609.47992628
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51825592 eV
energy without entropy = -90.53564381 energy(sigma->0) = -90.52405188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3975427E+00 (-0.5536903E-01)
number of electron 49.9999983 magnetization
augmentation part 2.0546683 magnetization
Broyden mixing:
rms(total) = 0.16513E+00 rms(broyden)= 0.16511E+00
rms(prec ) = 0.23012E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4680
2.1912 1.1065 1.1065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.93005765
-Hartree energ DENC = -2994.62023601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.28357870
PAW double counting = 5440.64389636 -5379.18726620
entropy T*S EENTRO = 0.01604268
eigenvalues EBANDS = -594.82193754
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12071317 eV
energy without entropy = -90.13675584 energy(sigma->0) = -90.12606073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9420738E-01 (-0.1366446E-01)
number of electron 49.9999982 magnetization
augmentation part 2.0584324 magnetization
Broyden mixing:
rms(total) = 0.43353E-01 rms(broyden)= 0.43330E-01
rms(prec ) = 0.90741E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5410
2.4113 1.1079 1.1079 1.5368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.93005765
-Hartree energ DENC = -3010.90403470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29487365
PAW double counting = 5730.03670904 -5668.63236069
entropy T*S EENTRO = 0.01441318
eigenvalues EBANDS = -579.40131511
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02650579 eV
energy without entropy = -90.04091897 energy(sigma->0) = -90.03131018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.9047684E-02 (-0.5508192E-02)
number of electron 49.9999983 magnetization
augmentation part 2.0466435 magnetization
Broyden mixing:
rms(total) = 0.34051E-01 rms(broyden)= 0.34036E-01
rms(prec ) = 0.57878E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6143
2.4114 2.4114 0.9400 1.1543 1.1543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.93005765
-Hartree energ DENC = -3020.92976023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70057001
PAW double counting = 5764.55521938 -5703.16583835
entropy T*S EENTRO = 0.01320251
eigenvalues EBANDS = -569.75606027
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.01745811 eV
energy without entropy = -90.03066061 energy(sigma->0) = -90.02185894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.4103342E-02 (-0.1208025E-02)
number of electron 49.9999983 magnetization
augmentation part 2.0526225 magnetization
Broyden mixing:
rms(total) = 0.13093E-01 rms(broyden)= 0.13088E-01
rms(prec ) = 0.31230E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5879
2.7278 2.1247 0.9676 1.3416 1.1827 1.1827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.93005765
-Hartree energ DENC = -3021.83849675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60795966
PAW double counting = 5694.25506120 -5632.81801698
entropy T*S EENTRO = 0.01327421
eigenvalues EBANDS = -568.80655164
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02156145 eV
energy without entropy = -90.03483566 energy(sigma->0) = -90.02598618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2475934E-02 (-0.3913682E-03)
number of electron 49.9999983 magnetization
augmentation part 2.0538068 magnetization
Broyden mixing:
rms(total) = 0.12300E-01 rms(broyden)= 0.12297E-01
rms(prec ) = 0.22624E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5839
2.7282 2.6957 0.9524 1.2231 1.2231 1.1323 1.1323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.93005765
-Hartree energ DENC = -3024.53337568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69786674
PAW double counting = 5704.13548645 -5642.69379889
entropy T*S EENTRO = 0.01318470
eigenvalues EBANDS = -566.20860954
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02403738 eV
energy without entropy = -90.03722208 energy(sigma->0) = -90.02843228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3881399E-02 (-0.1571896E-03)
number of electron 49.9999983 magnetization
augmentation part 2.0518853 magnetization
Broyden mixing:
rms(total) = 0.64814E-02 rms(broyden)= 0.64796E-02
rms(prec ) = 0.13243E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7563
4.0715 2.5003 2.2330 0.9380 1.0716 1.0716 1.0823 1.0823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.93005765
-Hartree energ DENC = -3025.68136146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69666186
PAW double counting = 5694.97761612 -5633.53345588
entropy T*S EENTRO = 0.01291301
eigenvalues EBANDS = -565.06550127
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02791878 eV
energy without entropy = -90.04083179 energy(sigma->0) = -90.03222312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3132686E-02 (-0.9733556E-04)
number of electron 49.9999983 magnetization
augmentation part 2.0510369 magnetization
Broyden mixing:
rms(total) = 0.51480E-02 rms(broyden)= 0.51466E-02
rms(prec ) = 0.82580E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7760
4.7464 2.5040 2.3885 1.1644 1.1644 1.1557 0.9093 0.9756 0.9756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.93005765
-Hartree energ DENC = -3027.03172119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73135130
PAW double counting = 5705.23717361 -5643.79296814
entropy T*S EENTRO = 0.01285068
eigenvalues EBANDS = -563.75294658
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.03105147 eV
energy without entropy = -90.04390215 energy(sigma->0) = -90.03533503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.2668398E-02 (-0.3924682E-04)
number of electron 49.9999983 magnetization
augmentation part 2.0507601 magnetization
Broyden mixing:
rms(total) = 0.33952E-02 rms(broyden)= 0.33946E-02
rms(prec ) = 0.52260E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8715
5.8415 2.7316 2.2334 1.7170 1.0866 1.0866 1.1190 1.1190 0.9312 0.8493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.93005765
-Hartree energ DENC = -3027.33029959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73218959
PAW double counting = 5703.40862357 -5641.96671084
entropy T*S EENTRO = 0.01289551
eigenvalues EBANDS = -563.45562695
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.03371986 eV
energy without entropy = -90.04661538 energy(sigma->0) = -90.03801837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1287744E-02 (-0.3923527E-04)
number of electron 49.9999983 magnetization
augmentation part 2.0520421 magnetization
Broyden mixing:
rms(total) = 0.29282E-02 rms(broyden)= 0.29261E-02
rms(prec ) = 0.40574E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9729
6.3382 3.2195 2.5757 1.9519 1.1197 1.1197 1.1786 1.1786 1.1770 0.9213
0.9213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.93005765
-Hartree energ DENC = -3027.18861368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71717036
PAW double counting = 5699.46049531 -5638.01591216
entropy T*S EENTRO = 0.01293158
eigenvalues EBANDS = -563.58628786
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.03500761 eV
energy without entropy = -90.04793919 energy(sigma->0) = -90.03931814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 788
total energy-change (2. order) :-0.8188465E-03 (-0.1952322E-04)
number of electron 49.9999983 magnetization
augmentation part 2.0518831 magnetization
Broyden mixing:
rms(total) = 0.13585E-02 rms(broyden)= 0.13574E-02
rms(prec ) = 0.17825E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9345
6.6668 3.3987 2.5322 2.1206 1.0967 1.0967 1.3782 1.1451 1.1451 0.9339
0.9339 0.7657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.93005765
-Hartree energ DENC = -3027.23966997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71782226
PAW double counting = 5702.31935096 -5640.87563985
entropy T*S EENTRO = 0.01287841
eigenvalues EBANDS = -563.53577710
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.03582646 eV
energy without entropy = -90.04870487 energy(sigma->0) = -90.04011926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2044511E-03 (-0.3040139E-05)
number of electron 49.9999983 magnetization
augmentation part 2.0518187 magnetization
Broyden mixing:
rms(total) = 0.73077E-03 rms(broyden)= 0.73053E-03
rms(prec ) = 0.98826E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0507
7.2697 4.0957 2.5644 2.5644 1.8309 1.0780 1.0780 1.1456 1.1456 1.0402
1.0402 0.9029 0.9029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.93005765
-Hartree energ DENC = -3027.20836440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71610246
PAW double counting = 5702.34323416 -5640.89949844
entropy T*S EENTRO = 0.01289413
eigenvalues EBANDS = -563.56560767
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.03603091 eV
energy without entropy = -90.04892503 energy(sigma->0) = -90.04032895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 526
total energy-change (2. order) :-0.1673601E-03 (-0.2983373E-05)
number of electron 49.9999983 magnetization
augmentation part 2.0516516 magnetization
Broyden mixing:
rms(total) = 0.38060E-03 rms(broyden)= 0.38021E-03
rms(prec ) = 0.50343E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9681
7.4266 4.2151 2.5724 2.4546 1.7694 1.0660 1.0660 1.1400 1.1400 1.0162
1.0162 0.9780 0.9332 0.7596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.93005765
-Hartree energ DENC = -3027.19880265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71614798
PAW double counting = 5703.34825605 -5641.90460625
entropy T*S EENTRO = 0.01290074
eigenvalues EBANDS = -563.57530298
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.03619827 eV
energy without entropy = -90.04909901 energy(sigma->0) = -90.04049851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1370833E-04 (-0.1672634E-06)
number of electron 49.9999983 magnetization
augmentation part 2.0516455 magnetization
Broyden mixing:
rms(total) = 0.27753E-03 rms(broyden)= 0.27750E-03
rms(prec ) = 0.37465E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0510
7.7007 4.4998 2.6101 2.2008 2.1354 2.1354 1.0950 1.0950 1.1720 1.1720
1.0960 1.0960 0.9536 0.9536 0.8500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.93005765
-Hartree energ DENC = -3027.20103431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71620901
PAW double counting = 5703.26516503 -5641.82152577
entropy T*S EENTRO = 0.01289710
eigenvalues EBANDS = -563.57313188
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.03621197 eV
energy without entropy = -90.04910907 energy(sigma->0) = -90.04051101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 395
total energy-change (2. order) :-0.4695346E-04 (-0.8126293E-06)
number of electron 49.9999983 magnetization
augmentation part 2.0517036 magnetization
Broyden mixing:
rms(total) = 0.27531E-03 rms(broyden)= 0.27514E-03
rms(prec ) = 0.35381E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9854
7.7957 4.6294 2.8375 2.4824 2.1946 1.5552 1.0705 1.0705 1.1478 1.1478
1.1311 1.1311 0.9538 0.9538 0.8324 0.8324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.93005765
-Hartree energ DENC = -3027.20013525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71619314
PAW double counting = 5702.75825096 -5641.31451321
entropy T*S EENTRO = 0.01289220
eigenvalues EBANDS = -563.57415561
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.03625893 eV
energy without entropy = -90.04915113 energy(sigma->0) = -90.04055633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2414745E-05 (-0.1161343E-06)
number of electron 49.9999983 magnetization
augmentation part 2.0517036 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.93005765
-Hartree energ DENC = -3027.20088583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71633603
PAW double counting = 5702.89309241 -5641.44936523
entropy T*S EENTRO = 0.01289574
eigenvalues EBANDS = -563.57354330
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.03626134 eV
energy without entropy = -90.04915708 energy(sigma->0) = -90.04055992
--------------------------------------------------------------------------------------------------------
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 -79.5805 2 -79.4606 3 -79.7703 4 -80.0331 5 -93.1234
6 -92.9921 7 -93.1811 8 -92.6066 9 -39.6668 10 -39.6319
11 -39.5649 12 -39.5097 13 -39.7923 14 -39.7027 15 -39.6437
16 -39.0626 17 -39.4407 18 -44.3697
E-fermi : -5.5848 XC(G=0): -2.6148 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.5722 2.00000
2 -24.0083 2.00000
3 -23.6608 2.00000
4 -23.2472 2.00000
5 -14.1836 2.00000
6 -13.3976 2.00000
7 -12.8276 2.00000
8 -11.5711 2.00000
9 -10.4778 2.00000
10 -10.1092 2.00000
11 -9.4230 2.00000
12 -9.2819 2.00000
13 -8.9342 2.00000
14 -8.9093 2.00000
15 -8.3107 2.00000
16 -8.2019 2.00000
17 -7.9553 2.00000
18 -7.3335 2.00000
19 -7.2622 2.00000
20 -7.0048 2.00000
21 -6.8364 2.00000
22 -6.2732 2.00001
23 -6.1801 2.00021
24 -6.0634 2.00369
25 -5.7513 1.99584
26 -0.0377 0.00000
27 0.2643 0.00000
28 0.4031 0.00000
29 0.6626 0.00000
30 0.8533 0.00000
31 1.2146 0.00000
32 1.3278 0.00000
33 1.5309 0.00000
34 1.6175 0.00000
35 1.7034 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.5727 2.00000
2 -24.0088 2.00000
3 -23.6612 2.00000
4 -23.2477 2.00000
5 -14.1838 2.00000
6 -13.3981 2.00000
7 -12.8278 2.00000
8 -11.5719 2.00000
9 -10.4766 2.00000
10 -10.1102 2.00000
11 -9.4250 2.00000
12 -9.2819 2.00000
13 -8.9340 2.00000
14 -8.9090 2.00000
15 -8.3111 2.00000
16 -8.2027 2.00000
17 -7.9562 2.00000
18 -7.3339 2.00000
19 -7.2632 2.00000
20 -7.0070 2.00000
21 -6.8373 2.00000
22 -6.2751 2.00001
23 -6.1764 2.00024
24 -6.0659 2.00350
25 -5.7544 2.00252
26 0.1575 0.00000
27 0.2614 0.00000
28 0.4116 0.00000
29 0.6419 0.00000
30 0.7615 0.00000
31 0.9711 0.00000
32 1.2581 0.00000
33 1.4278 0.00000
34 1.5867 0.00000
35 1.7108 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.5726 2.00000
2 -24.0087 2.00000
3 -23.6612 2.00000
4 -23.2478 2.00000
5 -14.1831 2.00000
6 -13.3980 2.00000
7 -12.8298 2.00000
8 -11.5716 2.00000
9 -10.4732 2.00000
10 -10.1099 2.00000
11 -9.4235 2.00000
12 -9.2914 2.00000
13 -8.9336 2.00000
14 -8.9073 2.00000
15 -8.3112 2.00000
16 -8.2046 2.00000
17 -7.9560 2.00000
18 -7.3359 2.00000
19 -7.2581 2.00000
20 -7.0044 2.00000
21 -6.8333 2.00000
22 -6.2682 2.00002
23 -6.1819 2.00020
24 -6.0729 2.00301
25 -5.7485 1.98918
26 -0.0283 0.00000
27 0.3051 0.00000
28 0.3780 0.00000
29 0.6652 0.00000
30 0.9659 0.00000
31 1.0523 0.00000
32 1.2252 0.00000
33 1.5561 0.00000
34 1.6161 0.00000
35 1.6496 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.5728 2.00000
2 -24.0087 2.00000
3 -23.6612 2.00000
4 -23.2477 2.00000
5 -14.1839 2.00000
6 -13.3979 2.00000
7 -12.8280 2.00000
8 -11.5719 2.00000
9 -10.4775 2.00000
10 -10.1097 2.00000
11 -9.4237 2.00000
12 -9.2820 2.00000
13 -8.9356 2.00000
14 -8.9094 2.00000
15 -8.3102 2.00000
16 -8.2029 2.00000
17 -7.9565 2.00000
18 -7.3339 2.00000
19 -7.2638 2.00000
20 -7.0056 2.00000
21 -6.8360 2.00000
22 -6.2739 2.00001
23 -6.1820 2.00020
24 -6.0629 2.00373
25 -5.7528 1.99916
26 0.0621 0.00000
27 0.2512 0.00000
28 0.4303 0.00000
29 0.6169 0.00000
30 0.8011 0.00000
31 1.1811 0.00000
32 1.2669 0.00000
33 1.4890 0.00000
34 1.5869 0.00000
35 1.7080 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.5726 2.00000
2 -24.0089 2.00000
3 -23.6611 2.00000
4 -23.2476 2.00000
5 -14.1831 2.00000
6 -13.3980 2.00000
7 -12.8298 2.00000
8 -11.5718 2.00000
9 -10.4717 2.00000
10 -10.1105 2.00000
11 -9.4250 2.00000
12 -9.2908 2.00000
13 -8.9331 2.00000
14 -8.9064 2.00000
15 -8.3109 2.00000
16 -8.2049 2.00000
17 -7.9565 2.00000
18 -7.3355 2.00000
19 -7.2579 2.00000
20 -7.0060 2.00000
21 -6.8334 2.00000
22 -6.2696 2.00001
23 -6.1775 2.00023
24 -6.0746 2.00290
25 -5.7509 1.99474
26 0.1082 0.00000
27 0.3151 0.00000
28 0.4623 0.00000
29 0.5949 0.00000
30 0.8164 0.00000
31 1.1205 0.00000
32 1.1863 0.00000
33 1.3898 0.00000
34 1.4864 0.00000
35 1.6254 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.5726 2.00000
2 -24.0088 2.00000
3 -23.6613 2.00000
4 -23.2476 2.00000
5 -14.1831 2.00000
6 -13.3980 2.00000
7 -12.8298 2.00000
8 -11.5716 2.00000
9 -10.4727 2.00000
10 -10.1099 2.00000
11 -9.4236 2.00000
12 -9.2909 2.00000
13 -8.9347 2.00000
14 -8.9070 2.00000
15 -8.3100 2.00000
16 -8.2053 2.00000
17 -7.9563 2.00000
18 -7.3354 2.00000
19 -7.2586 2.00000
20 -7.0048 2.00000
21 -6.8322 2.00000
22 -6.2684 2.00001
23 -6.1831 2.00020
24 -6.0717 2.00309
25 -5.7492 1.99094
26 0.0110 0.00000
27 0.2729 0.00000
28 0.4736 0.00000
29 0.6916 0.00000
30 0.9226 0.00000
31 1.0783 0.00000
32 1.2739 0.00000
33 1.4138 0.00000
34 1.5203 0.00000
35 1.5778 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.5727 2.00000
2 -24.0086 2.00000
3 -23.6611 2.00000
4 -23.2478 2.00000
5 -14.1839 2.00000
6 -13.3980 2.00000
7 -12.8280 2.00000
8 -11.5720 2.00000
9 -10.4761 2.00000
10 -10.1102 2.00000
11 -9.4252 2.00000
12 -9.2816 2.00000
13 -8.9352 2.00000
14 -8.9085 2.00000
15 -8.3101 2.00000
16 -8.2036 2.00000
17 -7.9566 2.00000
18 -7.3337 2.00000
19 -7.2636 2.00000
20 -7.0069 2.00000
21 -6.8361 2.00000
22 -6.2753 2.00001
23 -6.1773 2.00023
24 -6.0645 2.00360
25 -5.7551 2.00412
26 0.1955 0.00000
27 0.2678 0.00000
28 0.4755 0.00000
29 0.6552 0.00000
30 0.7985 0.00000
31 0.9782 0.00000
32 1.2385 0.00000
33 1.3822 0.00000
34 1.5689 0.00000
35 1.6375 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.5722 2.00000
2 -24.0083 2.00000
3 -23.6608 2.00000
4 -23.2473 2.00000
5 -14.1829 2.00000
6 -13.3977 2.00000
7 -12.8294 2.00000
8 -11.5716 2.00000
9 -10.4710 2.00000
10 -10.1102 2.00000
11 -9.4248 2.00000
12 -9.2903 2.00000
13 -8.9340 2.00000
14 -8.9056 2.00000
15 -8.3095 2.00000
16 -8.2054 2.00000
17 -7.9564 2.00000
18 -7.3345 2.00000
19 -7.2578 2.00000
20 -7.0052 2.00000
21 -6.8319 2.00000
22 -6.2692 2.00001
23 -6.1780 2.00023
24 -6.0730 2.00301
25 -5.7510 1.99513
26 0.1317 0.00000
27 0.2871 0.00000
28 0.5067 0.00000
29 0.6202 0.00000
30 0.9286 0.00000
31 1.1730 0.00000
32 1.2612 0.00000
33 1.3564 0.00000
34 1.4060 0.00000
35 1.6735 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
13.661 -16.737 -0.049 -0.021 0.011 0.061 0.027 -0.013
-16.737 20.536 0.062 0.027 -0.013 -0.078 -0.034 0.017
-0.049 0.062 -10.239 0.016 -0.041 12.646 -0.021 0.055
-0.021 0.027 0.016 -10.234 0.063 -0.021 12.639 -0.084
0.011 -0.013 -0.041 0.063 -10.311 0.055 -0.084 12.742
0.061 -0.078 12.646 -0.021 0.055 -15.537 0.028 -0.074
0.027 -0.034 -0.021 12.639 -0.084 0.028 -15.528 0.112
-0.013 0.017 0.055 -0.084 12.742 -0.074 0.112 -15.666
total augmentation occupancy for first ion, spin component: 1
3.001 0.568 0.170 0.074 -0.037 0.069 0.030 -0.015
0.568 0.140 0.158 0.069 -0.034 0.032 0.014 -0.007
0.170 0.158 2.284 -0.034 0.080 0.294 -0.022 0.057
0.074 0.069 -0.034 2.290 -0.116 -0.022 0.290 -0.085
-0.037 -0.034 0.080 -0.116 2.429 0.056 -0.085 0.393
0.069 0.032 0.294 -0.022 0.056 0.043 -0.007 0.016
0.030 0.014 -0.022 0.290 -0.085 -0.007 0.043 -0.024
-0.015 -0.007 0.057 -0.085 0.393 0.016 -0.024 0.072
------------------------ 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 -66.36309 1235.65711 -111.36612 -59.82726 -113.70755 -689.59413
Hartree 708.84651 1615.25498 703.10046 -30.74021 -59.85966 -493.07259
E(xc) -204.51739 -203.57801 -204.58941 -0.06856 -0.24172 -0.50485
Local -1230.34059 -3392.86705 -1186.92010 82.57184 163.73536 1171.14259
n-local 14.99089 16.02350 16.20416 -1.47754 0.02968 0.98948
augment 7.95035 5.96820 8.10851 0.67863 0.53997 0.29795
Kinetic 760.05413 712.73217 766.25138 9.50833 9.03996 9.51345
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.8461391 -3.2760438 -1.6780678 0.6452248 -0.4639608 -1.2280915
in kB -2.9578423 -5.2488032 -2.6885622 1.0337645 -0.7433474 -1.9676203
external PRESSURE = -3.6317359 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 0.199E+03 0.668E+02 0.535E+02 -.219E+03 -.756E+02 -.430E+01 0.199E+02 0.880E+01 -.734E-04 0.371E-03 0.890E-04
-.490E+02 -.362E+02 0.139E+03 0.357E+02 0.334E+02 -.146E+03 0.131E+02 0.299E+01 0.670E+01 0.227E-03 0.241E-03 -.115E-03
0.534E+02 0.727E+02 -.174E+03 -.455E+02 -.789E+02 0.189E+03 -.794E+01 0.625E+01 -.151E+02 -.365E-03 -.117E-03 -.132E-03
0.404E+02 -.136E+03 -.117E+02 -.136E+02 0.120E+03 0.258E+01 -.267E+02 0.160E+02 0.938E+01 0.128E-03 -.170E-03 0.201E-03
0.112E+03 0.145E+03 -.109E+02 -.115E+03 -.147E+03 0.105E+02 0.252E+01 0.224E+01 0.476E+00 -.879E-03 -.412E-04 0.453E-03
-.172E+03 0.618E+02 0.463E+02 0.176E+03 -.621E+02 -.460E+02 -.380E+01 0.237E+00 -.255E+00 0.336E-03 0.133E-02 -.499E-03
0.107E+03 -.668E+02 -.146E+03 -.109E+03 0.687E+02 0.149E+03 0.209E+01 -.193E+01 -.212E+01 -.121E-03 0.186E-05 0.137E-03
-.523E+02 -.147E+03 0.597E+02 0.563E+02 0.152E+03 -.621E+02 -.355E+01 -.501E+01 0.216E+01 0.354E-04 -.710E-03 -.120E-03
0.950E+01 0.426E+02 -.279E+02 -.948E+01 -.451E+02 0.297E+02 0.215E-01 0.255E+01 -.190E+01 -.872E-04 -.292E-04 -.700E-05
0.458E+02 0.160E+02 0.270E+02 -.482E+02 -.159E+02 -.290E+02 0.246E+01 -.621E-01 0.197E+01 -.466E-04 -.117E-04 0.471E-04
-.324E+02 0.216E+02 0.394E+02 0.337E+02 -.228E+02 -.420E+02 -.140E+01 0.122E+01 0.259E+01 0.574E-04 0.186E-04 -.174E-04
-.468E+02 0.407E+01 -.280E+02 0.489E+02 -.374E+01 0.304E+02 -.203E+01 -.283E+00 -.240E+01 0.450E-04 0.484E-04 -.598E-04
0.510E+02 -.984E+01 -.136E+02 -.542E+02 0.101E+02 0.136E+02 0.315E+01 -.253E+00 0.162E-01 0.598E-05 -.167E-04 0.372E-04
-.673E+01 -.190E+02 -.490E+02 0.801E+01 0.200E+02 0.518E+02 -.129E+01 -.980E+00 -.278E+01 -.424E-04 0.223E-04 0.125E-06
0.209E+02 -.373E+02 0.247E+02 -.232E+02 0.388E+02 -.252E+02 0.235E+01 -.170E+01 0.366E+00 0.110E-03 -.155E-05 -.162E-04
-.219E+02 -.222E+02 0.386E+02 0.235E+02 0.230E+02 -.414E+02 -.130E+01 -.738E+00 0.268E+01 -.229E-04 -.141E-04 0.600E-04
-.350E+02 -.287E+02 -.220E+02 0.366E+02 0.297E+02 0.243E+02 -.170E+01 -.985E+00 -.237E+01 -.677E-04 -.253E-04 -.954E-04
0.499E+02 -.921E+02 0.294E+02 -.534E+02 0.994E+02 -.326E+02 0.319E+01 -.718E+01 0.327E+01 0.315E-06 0.838E-04 -.118E-04
-----------------------------------------------------------------------------------------------
0.251E+02 -.322E+02 -.115E+02 -.284E-13 -.853E-13 -.426E-13 -.251E+02 0.322E+02 0.115E+02 -.760E-03 0.983E-03 -.500E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67541 2.30768 4.85161 0.010439 0.062026 0.026552
5.19011 4.81539 4.03888 -0.170543 0.160447 -0.168379
3.24522 3.61412 6.76297 0.023984 0.074492 0.016074
3.41781 6.06712 5.76840 0.093315 -0.175836 0.255310
3.30538 2.31210 5.75723 -0.037240 -0.035510 0.005791
5.85435 3.36387 4.38034 -0.102105 -0.045200 0.056191
2.79249 5.16789 7.00204 -0.116844 -0.100035 0.221060
5.22891 6.47025 4.03895 0.440546 0.099349 -0.239883
3.29424 1.11019 6.63567 0.036832 -0.012152 -0.093823
2.13612 2.34193 4.83477 -0.029893 -0.017034 0.015817
6.50656 2.79257 3.17076 -0.054389 0.011149 0.013048
6.81790 3.50350 5.50441 0.089206 0.050304 0.025050
1.31043 5.29295 6.99308 -0.088917 -0.007734 0.033107
3.38245 5.61773 8.28765 -0.012036 -0.055996 0.065456
3.97497 7.29144 3.92612 0.046998 -0.192236 -0.161529
5.88301 6.82436 2.74810 0.263946 0.012355 -0.059795
6.05276 6.95231 5.19039 -0.091507 0.033719 -0.086097
3.03274 6.87976 5.41922 -0.301792 0.137891 0.076049
-----------------------------------------------------------------------------------
total drift: 0.002903 0.007739 -0.002253
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.0362613430 eV
energy without entropy= -90.0491570833 energy(sigma->0) = -90.04055992
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.967 0.005 4.211
2 1.231 2.980 0.005 4.216
3 1.235 2.978 0.005 4.217
4 1.243 2.970 0.010 4.223
5 0.672 0.955 0.305 1.932
6 0.670 0.957 0.308 1.936
7 0.674 0.967 0.305 1.945
8 0.679 0.956 0.209 1.844
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.153 0.001 0.000 0.153
16 0.153 0.001 0.000 0.153
17 0.150 0.001 0.000 0.151
18 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.653
User time (sec): 157.882
System time (sec): 0.772
Elapsed time (sec): 158.772
Maximum memory used (kb): 893844.
Average memory used (kb): N/A
Minor page faults: 145832
Major page faults: 0
Voluntary context switches: 2462