iterations/neb0_image06_iter255_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 08:24:27
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.473 0.240 0.494- 6 1.64 5 1.64
2 0.579 0.487 0.504- 6 1.63 8 1.64
3 0.277 0.354 0.641- 7 1.63 5 1.64
4 0.329 0.579 0.506- 7 1.67 8 1.75
5 0.326 0.218 0.563- 9 1.49 10 1.50 3 1.64 1 1.64
6 0.608 0.330 0.467- 12 1.48 11 1.49 2 1.63 1 1.64
7 0.281 0.516 0.653- 13 1.48 14 1.48 3 1.63 4 1.67
8 0.491 0.616 0.452- 16 1.48 17 1.52 2 1.64 4 1.75
9 0.338 0.111 0.666- 5 1.49
10 0.230 0.182 0.455- 5 1.50
11 0.645 0.324 0.323- 6 1.49
12 0.715 0.280 0.555- 6 1.48
13 0.147 0.552 0.706- 7 1.48
14 0.383 0.571 0.745- 7 1.48
15 0.390 0.804 0.518-
16 0.476 0.627 0.305- 8 1.48
17 0.595 0.721 0.486- 8 1.52
18 0.327 0.762 0.494-
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)
0.473431570 0.240456420 0.493901030
0.578504560 0.486627050 0.503620270
0.276541990 0.353565920 0.640589940
0.328666460 0.579075900 0.505737540
0.326484900 0.218019470 0.563197710
0.607763050 0.330200570 0.466735080
0.281009780 0.516496250 0.652751740
0.490777770 0.615725840 0.451891950
0.338382650 0.111097410 0.665957310
0.229817040 0.181726970 0.454756140
0.645283620 0.323758010 0.322734030
0.715041380 0.280319170 0.555438780
0.147295790 0.551769320 0.705680610
0.383398350 0.570644230 0.745292370
0.390039170 0.803510970 0.517746260
0.475800410 0.626716600 0.304858560
0.594819170 0.721252990 0.485884360
0.327028360 0.761554960 0.494284570
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)
0.47343157 0.24045642 0.49390103
0.57850456 0.48662705 0.50362027
0.27654199 0.35356592 0.64058994
0.32866646 0.57907590 0.50573754
0.32648490 0.21801947 0.56319771
0.60776305 0.33020057 0.46673508
0.28100978 0.51649625 0.65275174
0.49077777 0.61572584 0.45189195
0.33838265 0.11109741 0.66595731
0.22981704 0.18172697 0.45475614
0.64528362 0.32375801 0.32273403
0.71504138 0.28031917 0.55543878
0.14729579 0.55176932 0.70568061
0.38339835 0.57064423 0.74529237
0.39003917 0.80351097 0.51774626
0.47580041 0.62671660 0.30485856
0.59481917 0.72125299 0.48588436
0.32702836 0.76155496 0.49428457
position of ions in cartesian coordinates (Angst):
4.73431570 2.40456420 4.93901030
5.78504560 4.86627050 5.03620270
2.76541990 3.53565920 6.40589940
3.28666460 5.79075900 5.05737540
3.26484900 2.18019470 5.63197710
6.07763050 3.30200570 4.66735080
2.81009780 5.16496250 6.52751740
4.90777770 6.15725840 4.51891950
3.38382650 1.11097410 6.65957310
2.29817040 1.81726970 4.54756140
6.45283620 3.23758010 3.22734030
7.15041380 2.80319170 5.55438780
1.47295790 5.51769320 7.05680610
3.83398350 5.70644230 7.45292370
3.90039170 8.03510970 5.17746260
4.75800410 6.26716600 3.04858560
5.94819170 7.21252990 4.85884360
3.27028360 7.61554960 4.94284570
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1335
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) : 0.3736971E+03 (-0.1431706E+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 = 1166.28235242
-Hartree energ DENC = -2958.73127217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.51148277
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00353674
eigenvalues EBANDS = -267.08674477
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.69709951 eV
energy without entropy = 373.70063624 energy(sigma->0) = 373.69827842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3686491E+03 (-0.3561339E+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 = 1166.28235242
-Hartree energ DENC = -2958.73127217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.51148277
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00359525
eigenvalues EBANDS = -635.74300301
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.04797325 eV
energy without entropy = 5.04437800 energy(sigma->0) = 5.04677483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1000943E+03 (-0.9970755E+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 = 1166.28235242
-Hartree energ DENC = -2958.73127217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.51148277
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01995226
eigenvalues EBANDS = -735.85362654
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.04629327 eV
energy without entropy = -95.06624553 energy(sigma->0) = -95.05294402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.4768434E+01 (-0.4753539E+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 = 1166.28235242
-Hartree energ DENC = -2958.73127217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.51148277
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02861532
eigenvalues EBANDS = -740.63072406
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.81472772 eV
energy without entropy = -99.84334304 energy(sigma->0) = -99.82426616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1002409E+00 (-0.1001967E+00)
number of electron 49.9999919 magnetization
augmentation part 2.6842241 magnetization
Broyden mixing:
rms(total) = 0.22436E+01 rms(broyden)= 0.22427E+01
rms(prec ) = 0.27461E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1166.28235242
-Hartree energ DENC = -2958.73127217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.51148277
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02833170
eigenvalues EBANDS = -740.73068134
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.91496863 eV
energy without entropy = -99.94330033 energy(sigma->0) = -99.92441253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8532618E+01 (-0.3008762E+01)
number of electron 49.9999928 magnetization
augmentation part 2.1173556 magnetization
Broyden mixing:
rms(total) = 0.11733E+01 rms(broyden)= 0.11729E+01
rms(prec ) = 0.13042E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1860
1.1860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1166.28235242
-Hartree energ DENC = -3060.01519940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.18236522
PAW double counting = 3121.96944842 -3060.31599062
entropy T*S EENTRO = 0.01736076
eigenvalues EBANDS = -636.13783870
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.38235070 eV
energy without entropy = -91.39971147 energy(sigma->0) = -91.38813763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8167606E+00 (-0.1744911E+00)
number of electron 49.9999929 magnetization
augmentation part 2.0267166 magnetization
Broyden mixing:
rms(total) = 0.47996E+00 rms(broyden)= 0.47988E+00
rms(prec ) = 0.58521E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2637
1.1228 1.4045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1166.28235242
-Hartree energ DENC = -3086.48555938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.26466286
PAW double counting = 4787.88073003 -4726.34076991
entropy T*S EENTRO = 0.01474237
eigenvalues EBANDS = -610.81689966
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56559008 eV
energy without entropy = -90.58033245 energy(sigma->0) = -90.57050420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3731476E+00 (-0.5506782E-01)
number of electron 49.9999930 magnetization
augmentation part 2.0497309 magnetization
Broyden mixing:
rms(total) = 0.16910E+00 rms(broyden)= 0.16908E+00
rms(prec ) = 0.23073E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4644
2.1798 1.1066 1.1066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1166.28235242
-Hartree energ DENC = -3101.84740114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.47499520
PAW double counting = 5500.95903706 -5439.41078048
entropy T*S EENTRO = 0.01318931
eigenvalues EBANDS = -596.29898610
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19244253 eV
energy without entropy = -90.20563184 energy(sigma->0) = -90.19683897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9138886E-01 (-0.1306058E-01)
number of electron 49.9999930 magnetization
augmentation part 2.0502516 magnetization
Broyden mixing:
rms(total) = 0.43318E-01 rms(broyden)= 0.43298E-01
rms(prec ) = 0.87626E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5037
2.3677 1.0844 1.0844 1.4784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1166.28235242
-Hartree energ DENC = -3118.43730263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48666506
PAW double counting = 5796.84265762 -5735.34981116
entropy T*S EENTRO = 0.01324685
eigenvalues EBANDS = -580.57401304
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10105367 eV
energy without entropy = -90.11430052 energy(sigma->0) = -90.10546929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) : 0.9786436E-02 (-0.3300026E-02)
number of electron 49.9999930 magnetization
augmentation part 2.0422232 magnetization
Broyden mixing:
rms(total) = 0.28494E-01 rms(broyden)= 0.28485E-01
rms(prec ) = 0.55704E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6596
2.5067 2.5067 0.9689 1.1578 1.1578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1166.28235242
-Hartree energ DENC = -3126.78062970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81395033
PAW double counting = 5814.31125652 -5752.82874844
entropy T*S EENTRO = 0.01340225
eigenvalues EBANDS = -572.53800181
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09126724 eV
energy without entropy = -90.10466949 energy(sigma->0) = -90.09573465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3980753E-02 (-0.1159489E-02)
number of electron 49.9999930 magnetization
augmentation part 2.0488839 magnetization
Broyden mixing:
rms(total) = 0.17740E-01 rms(broyden)= 0.17731E-01
rms(prec ) = 0.33356E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5428
2.6414 2.0774 1.0457 1.1952 1.1484 1.1484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1166.28235242
-Hartree energ DENC = -3130.03003786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80161364
PAW double counting = 5734.55639694 -5673.03141477
entropy T*S EENTRO = 0.01332680
eigenvalues EBANDS = -569.32263635
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09524799 eV
energy without entropy = -90.10857478 energy(sigma->0) = -90.09969025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1422932E-02 (-0.3977055E-03)
number of electron 49.9999930 magnetization
augmentation part 2.0445272 magnetization
Broyden mixing:
rms(total) = 0.92739E-02 rms(broyden)= 0.92685E-02
rms(prec ) = 0.22370E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6318
3.0602 2.4826 1.5684 0.9390 1.1773 1.0976 1.0976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1166.28235242
-Hartree energ DENC = -3132.40900918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90359335
PAW double counting = 5762.98160154 -5701.46569143
entropy T*S EENTRO = 0.01345724
eigenvalues EBANDS = -567.03812606
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09667092 eV
energy without entropy = -90.11012816 energy(sigma->0) = -90.10115667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 614
total energy-change (2. order) :-0.4425071E-02 (-0.2989236E-03)
number of electron 49.9999930 magnetization
augmentation part 2.0465219 magnetization
Broyden mixing:
rms(total) = 0.88874E-02 rms(broyden)= 0.88834E-02
rms(prec ) = 0.14423E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6452
3.3852 2.3271 2.3271 0.9365 1.1288 1.1288 0.9643 0.9643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1166.28235242
-Hartree energ DENC = -3134.12829172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89321094
PAW double counting = 5742.67304983 -5681.13942800
entropy T*S EENTRO = 0.01350389
eigenvalues EBANDS = -565.33064453
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10109599 eV
energy without entropy = -90.11459988 energy(sigma->0) = -90.10559729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2009494E-02 (-0.5471291E-04)
number of electron 49.9999930 magnetization
augmentation part 2.0456889 magnetization
Broyden mixing:
rms(total) = 0.37517E-02 rms(broyden)= 0.37503E-02
rms(prec ) = 0.79433E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7838
4.7769 2.6508 2.1437 0.9394 1.0834 1.1035 1.1035 1.1264 1.1264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1166.28235242
-Hartree energ DENC = -3134.94534604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91405815
PAW double counting = 5749.77410685 -5688.24332408
entropy T*S EENTRO = 0.01344655
eigenvalues EBANDS = -564.53355053
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10310549 eV
energy without entropy = -90.11655204 energy(sigma->0) = -90.10758767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.3146590E-02 (-0.7095543E-04)
number of electron 49.9999930 magnetization
augmentation part 2.0451325 magnetization
Broyden mixing:
rms(total) = 0.38005E-02 rms(broyden)= 0.37974E-02
rms(prec ) = 0.58357E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8778
5.8597 2.7492 2.3492 1.6905 1.0440 1.0440 0.9269 0.9269 1.0939 1.0939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1166.28235242
-Hartree energ DENC = -3135.46972493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91575693
PAW double counting = 5752.19510336 -5690.66591641
entropy T*S EENTRO = 0.01343137
eigenvalues EBANDS = -564.01240602
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10625208 eV
energy without entropy = -90.11968345 energy(sigma->0) = -90.11072920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 901
total energy-change (2. order) :-0.1765179E-02 (-0.2450842E-04)
number of electron 49.9999930 magnetization
augmentation part 2.0448694 magnetization
Broyden mixing:
rms(total) = 0.20771E-02 rms(broyden)= 0.20763E-02
rms(prec ) = 0.31132E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9692
6.5996 3.0271 2.6031 1.9287 1.0903 1.0903 1.1205 1.1205 1.2146 0.8916
0.9753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1166.28235242
-Hartree energ DENC = -3135.63520162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91675467
PAW double counting = 5755.61917315 -5694.09125575
entropy T*S EENTRO = 0.01347159
eigenvalues EBANDS = -563.84846292
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10801725 eV
energy without entropy = -90.12148884 energy(sigma->0) = -90.11250778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9332239E-03 (-0.1855356E-04)
number of electron 49.9999930 magnetization
augmentation part 2.0454301 magnetization
Broyden mixing:
rms(total) = 0.15942E-02 rms(broyden)= 0.15929E-02
rms(prec ) = 0.21114E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0108
7.1833 3.5728 2.5646 2.1320 1.5352 1.0514 1.0514 1.1102 1.1102 0.9086
0.9547 0.9547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1166.28235242
-Hartree energ DENC = -3135.53835203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90866669
PAW double counting = 5753.22742634 -5691.69862562
entropy T*S EENTRO = 0.01347068
eigenvalues EBANDS = -563.93904016
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10895048 eV
energy without entropy = -90.12242116 energy(sigma->0) = -90.11344071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 565
total energy-change (2. order) :-0.2765197E-03 (-0.2518161E-05)
number of electron 49.9999930 magnetization
augmentation part 2.0454962 magnetization
Broyden mixing:
rms(total) = 0.10049E-02 rms(broyden)= 0.10047E-02
rms(prec ) = 0.13049E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0454
7.5154 3.9698 2.6571 2.3318 1.6640 1.0999 1.0999 1.1287 1.1287 1.0875
1.0875 0.9245 0.8959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1166.28235242
-Hartree energ DENC = -3135.49472033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90635521
PAW double counting = 5752.25708037 -5690.72810670
entropy T*S EENTRO = 0.01346320
eigenvalues EBANDS = -563.98080236
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10922700 eV
energy without entropy = -90.12269020 energy(sigma->0) = -90.11371473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.1274923E-03 (-0.3815090E-05)
number of electron 49.9999930 magnetization
augmentation part 2.0453505 magnetization
Broyden mixing:
rms(total) = 0.52891E-03 rms(broyden)= 0.52779E-03
rms(prec ) = 0.70019E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0484
7.6544 4.2773 2.5954 2.5954 1.6557 1.6557 1.1062 1.1062 1.1265 1.1265
1.0004 1.0004 0.9395 0.8375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1166.28235242
-Hartree energ DENC = -3135.49857865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90706768
PAW double counting = 5752.65375335 -5691.12489192
entropy T*S EENTRO = 0.01345512
eigenvalues EBANDS = -563.97766368
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10935449 eV
energy without entropy = -90.12280961 energy(sigma->0) = -90.11383953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 463
total energy-change (2. order) :-0.4202611E-04 (-0.5315679E-06)
number of electron 49.9999930 magnetization
augmentation part 2.0453443 magnetization
Broyden mixing:
rms(total) = 0.25673E-03 rms(broyden)= 0.25667E-03
rms(prec ) = 0.33035E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0415
7.8708 4.6033 2.8654 2.5643 1.8695 1.1165 1.1165 1.4022 1.1319 1.1319
1.0957 1.0957 0.9543 0.9019 0.9019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1166.28235242
-Hartree energ DENC = -3135.48910158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90670165
PAW double counting = 5752.70393505 -5691.17493133
entropy T*S EENTRO = 0.01346068
eigenvalues EBANDS = -563.98696460
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10939652 eV
energy without entropy = -90.12285719 energy(sigma->0) = -90.11388341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1085944E-04 (-0.2567964E-06)
number of electron 49.9999930 magnetization
augmentation part 2.0453219 magnetization
Broyden mixing:
rms(total) = 0.13975E-03 rms(broyden)= 0.13960E-03
rms(prec ) = 0.18157E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0331
7.9602 4.7411 2.8733 2.5571 1.9259 1.6290 1.3292 1.3292 1.1491 1.1491
1.1170 1.1170 0.9495 0.9495 0.9059 0.8480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1166.28235242
-Hartree energ DENC = -3135.49554519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90712565
PAW double counting = 5752.73472082 -5691.20576605
entropy T*S EENTRO = 0.01346008
eigenvalues EBANDS = -563.98090630
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10940738 eV
energy without entropy = -90.12286746 energy(sigma->0) = -90.11389407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.7198673E-05 (-0.9533894E-07)
number of electron 49.9999930 magnetization
augmentation part 2.0453219 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1166.28235242
-Hartree energ DENC = -3135.49824310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90724680
PAW double counting = 5752.68716227 -5691.15821122
entropy T*S EENTRO = 0.01345839
eigenvalues EBANDS = -563.97833134
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10941457 eV
energy without entropy = -90.12287297 energy(sigma->0) = -90.11390070
--------------------------------------------------------------------------------------------------------
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 -79.6425 2 -79.6511 3 -79.6982 4 -79.4821 5 -93.1138
6 -93.0509 7 -93.1138 8 -93.4396 9 -39.6056 10 -39.6056
11 -39.6411 12 -39.6716 13 -39.8328 14 -39.6026 15 -40.5559
16 -39.7694 17 -39.6868 18 -40.9205
E-fermi : -5.6554 XC(G=0): -2.5607 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2806 2.00000
2 -23.7962 2.00000
3 -23.6107 2.00000
4 -23.0899 2.00000
5 -14.1944 2.00000
6 -13.1035 2.00000
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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
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 515.71929 1272.23242 -621.67153 -17.70695 -80.20096 -548.81276
Hartree 1141.55945 1710.02156 283.91433 -22.92713 -59.17620 -362.14851
E(xc) -204.21186 -203.74930 -205.00359 0.00128 0.02668 -0.42709
Local -2229.83130 -3541.16536 -256.88697 41.35262 140.33825 896.83641
n-local 15.60483 14.10665 15.38960 1.61550 -1.11101 0.06876
augment 7.13674 7.00843 7.97257 -0.24313 0.08300 0.45881
Kinetic 740.04907 736.11599 765.52025 -4.81611 0.42423 15.26850
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.4407452 2.1034403 -3.2322903 -2.7239170 0.3839821 1.2441149
in kB -10.3192160 3.3700844 -5.1787022 -4.3641981 0.6152074 1.9932927
external PRESSURE = -4.0426113 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
-----------------------------------------------------------------------------------------------
-.529E+02 0.185E+03 0.737E+02 0.552E+02 -.198E+03 -.817E+02 -.233E+01 0.128E+02 0.786E+01 0.303E-04 -.516E-03 -.172E-03
-.193E+03 -.693E+02 -.318E+02 0.205E+03 0.760E+02 0.490E+02 -.120E+02 -.680E+01 -.172E+02 0.305E-04 0.114E-03 0.422E-04
0.151E+03 0.738E+02 -.147E+03 -.162E+03 -.795E+02 0.160E+03 0.111E+02 0.554E+01 -.124E+02 -.170E-03 -.800E-04 0.343E-03
0.146E+03 -.118E+03 0.969E+02 -.161E+03 0.122E+03 -.116E+03 0.163E+02 -.470E+01 0.191E+02 0.462E-04 0.285E-03 -.236E-04
0.956E+02 0.162E+03 -.547E+01 -.969E+02 -.165E+03 0.564E+01 0.141E+01 0.261E+01 -.261E+00 0.366E-03 0.164E-03 0.561E-05
-.170E+03 0.787E+02 0.645E+02 0.173E+03 -.790E+02 -.654E+02 -.267E+01 -.706E-02 0.783E+00 -.380E-03 -.424E-03 0.223E-04
0.924E+02 -.916E+02 -.146E+03 -.917E+02 0.934E+02 0.149E+03 -.299E+00 -.176E+01 -.349E+01 -.947E-04 -.384E-03 0.424E-03
-.521E+02 -.154E+03 0.896E+02 0.581E+02 0.153E+03 -.950E+02 -.647E+01 0.957E-01 0.542E+01 0.208E-03 0.286E-03 -.163E-03
0.508E+01 0.404E+02 -.333E+02 -.485E+01 -.427E+02 0.355E+02 -.264E+00 0.227E+01 -.221E+01 0.158E-04 -.521E-04 0.256E-04
0.371E+02 0.248E+02 0.320E+02 -.391E+02 -.255E+02 -.342E+02 0.201E+01 0.762E+00 0.228E+01 0.272E-04 -.253E-04 -.161E-04
-.263E+02 0.109E+02 0.491E+02 0.271E+02 -.111E+02 -.521E+02 -.804E+00 0.114E+00 0.306E+01 0.369E-05 -.372E-04 -.566E-04
-.447E+02 0.213E+02 -.212E+02 0.472E+02 -.224E+02 0.232E+02 -.234E+01 0.110E+01 -.195E+01 0.778E-05 -.272E-04 0.233E-04
0.445E+02 -.185E+02 -.273E+02 -.476E+02 0.195E+02 0.282E+02 0.290E+01 -.694E+00 -.125E+01 -.857E-05 -.655E-05 0.745E-04
-.169E+02 -.236E+02 -.502E+02 0.192E+02 0.246E+02 0.525E+02 -.218E+01 -.121E+01 -.196E+01 0.479E-05 0.369E-04 0.724E-04
-.105E+02 -.406E+02 -.740E+01 0.131E+02 0.435E+02 0.848E+01 -.343E+01 -.252E+01 -.146E+01 0.154E-04 0.658E-04 0.787E-05
-.259E+01 -.173E+02 0.541E+02 0.212E+01 0.174E+02 -.574E+02 0.287E+00 -.268E+00 0.319E+01 0.207E-04 0.582E-04 -.623E-04
-.350E+02 -.396E+02 -.122E+01 0.363E+02 0.416E+02 0.218E+01 -.219E+01 -.195E+01 -.548E+00 -.439E-04 0.616E-04 -.310E-04
0.300E+02 -.330E+02 0.109E+02 -.331E+02 0.319E+02 -.119E+02 0.382E+01 0.239E+01 0.125E+01 0.306E-04 0.102E-03 0.899E-05
-----------------------------------------------------------------------------------------------
-.287E+01 -.783E+01 -.203E+00 0.142E-13 -.924E-13 0.711E-14 0.286E+01 0.781E+01 0.198E+00 0.110E-03 -.379E-03 0.525E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73432 2.40456 4.93901 -0.034603 -0.158456 -0.133386
5.78505 4.86627 5.03620 0.117394 -0.101262 -0.026021
2.76542 3.53566 6.40590 -0.015973 -0.155444 0.167000
3.28666 5.79076 5.05738 0.949573 -0.364224 -0.095123
3.26485 2.18019 5.63198 0.076328 -0.110521 -0.084684
6.07763 3.30201 4.66735 -0.072096 -0.223594 -0.061766
2.81010 5.16496 6.52752 0.453643 0.006275 -0.226792
4.90778 6.15726 4.51892 -0.482308 -0.466147 0.089207
3.38383 1.11097 6.65957 -0.032862 -0.028139 -0.035962
2.29817 1.81727 4.54756 0.073376 0.065118 0.150792
6.45284 3.23758 3.22734 -0.031622 -0.136127 -0.003322
7.15041 2.80319 5.55439 0.138172 -0.004349 0.053302
1.47296 5.51769 7.05681 -0.162541 0.287212 -0.365643
3.83398 5.70644 7.45292 0.122585 -0.231431 0.348421
3.90039 8.03511 5.17746 -0.805777 0.400033 -0.384225
4.75800 6.26717 3.04859 -0.183925 -0.104938 -0.097246
5.94819 7.21253 4.85884 -0.900085 0.069214 0.410101
3.27028 7.61555 4.94285 0.790719 1.256783 0.295346
-----------------------------------------------------------------------------------
total drift: -0.010424 -0.013863 -0.003739
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1094145750 eV
energy without entropy= -90.1228729650 energy(sigma->0) = -90.11390070
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.983 0.005 4.221
2 1.240 2.975 0.006 4.220
3 1.235 2.981 0.005 4.221
4 1.247 2.923 0.006 4.176
5 0.671 0.953 0.309 1.933
6 0.674 0.966 0.314 1.955
7 0.673 0.961 0.302 1.935
8 0.670 0.910 0.268 1.848
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.153 0.001 0.000 0.154
13 0.152 0.001 0.000 0.153
14 0.154 0.001 0.000 0.154
15 0.155 0.001 0.000 0.157
16 0.152 0.001 0.000 0.153
17 0.147 0.001 0.000 0.148
18 0.146 0.002 0.000 0.148
--------------------------------------------------
tot 9.16 15.66 1.21 26.03
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.889
User time (sec): 158.165
System time (sec): 0.724
Elapsed time (sec): 159.189
Maximum memory used (kb): 891968.
Average memory used (kb): N/A
Minor page faults: 167425
Major page faults: 0
Voluntary context switches: 3810