iterations/neb0_image06_iter109_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 01:33:46
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 0.470 0.226 0.491- 6 1.64 5 1.64
2 0.554 0.472 0.412- 6 1.61 8 1.64
3 0.324 0.353 0.677- 7 1.64 5 1.65
4 0.357 0.581 0.534- 7 1.65 8 1.69
5 0.330 0.223 0.577- 9 1.48 10 1.48 1 1.64 3 1.65
6 0.597 0.321 0.448- 11 1.48 12 1.49 2 1.61 1 1.64
7 0.295 0.515 0.672- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.496 0.621 0.446- 17 1.49 16 1.50 2 1.64 4 1.69
9 0.328 0.099 0.658- 5 1.48
10 0.215 0.228 0.484- 5 1.48
11 0.653 0.265 0.323- 6 1.48
12 0.696 0.324 0.560- 6 1.49
13 0.148 0.539 0.670- 7 1.49
14 0.360 0.576 0.791- 7 1.49
15 0.373 0.801 0.454-
16 0.495 0.680 0.308- 8 1.50
17 0.591 0.698 0.531- 8 1.49
18 0.329 0.751 0.497-
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)
0.470382720 0.226108700 0.491124330
0.554114860 0.471699530 0.411958110
0.323712840 0.353229960 0.677178780
0.356795950 0.580785170 0.533818390
0.330168460 0.222894590 0.576777930
0.597290480 0.320634370 0.448271470
0.294733160 0.514627180 0.671517880
0.495944120 0.620752090 0.445741230
0.327628310 0.099272320 0.657928250
0.214884580 0.228326940 0.483671680
0.653032970 0.265412720 0.323009320
0.695946260 0.323698930 0.560452550
0.147683770 0.539173890 0.669531840
0.359571220 0.575756960 0.790971420
0.373336880 0.801190100 0.453953790
0.494942720 0.679741300 0.307727180
0.590879160 0.697770290 0.530656780
0.329037630 0.751442930 0.496767080
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)
0.47038272 0.22610870 0.49112433
0.55411486 0.47169953 0.41195811
0.32371284 0.35322996 0.67717878
0.35679595 0.58078517 0.53381839
0.33016846 0.22289459 0.57677793
0.59729048 0.32063437 0.44827147
0.29473316 0.51462718 0.67151788
0.49594412 0.62075209 0.44574123
0.32762831 0.09927232 0.65792825
0.21488458 0.22832694 0.48367168
0.65303297 0.26541272 0.32300932
0.69594626 0.32369893 0.56045255
0.14768377 0.53917389 0.66953184
0.35957122 0.57575696 0.79097142
0.37333688 0.80119010 0.45395379
0.49494272 0.67974130 0.30772718
0.59087916 0.69777029 0.53065678
0.32903763 0.75144293 0.49676708
position of ions in cartesian coordinates (Angst):
4.70382720 2.26108700 4.91124330
5.54114860 4.71699530 4.11958110
3.23712840 3.53229960 6.77178780
3.56795950 5.80785170 5.33818390
3.30168460 2.22894590 5.76777930
5.97290480 3.20634370 4.48271470
2.94733160 5.14627180 6.71517880
4.95944120 6.20752090 4.45741230
3.27628310 0.99272320 6.57928250
2.14884580 2.28326940 4.83671680
6.53032970 2.65412720 3.23009320
6.95946260 3.23698930 5.60452550
1.47683770 5.39173890 6.69531840
3.59571220 5.75756960 7.90971420
3.73336880 8.01190100 4.53953790
4.94942720 6.79741300 3.07727180
5.90879160 6.97770290 5.30656780
3.29037630 7.51442930 4.96767080
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1347
Maximum index for augmentation-charges 4068 (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) : 0.3763080E+03 (-0.1431536E+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 = 1155.08918272
-Hartree energ DENC = -2944.07433832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.65066771
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00202468
eigenvalues EBANDS = -268.08434802
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.30800675 eV
energy without entropy = 376.30598207 energy(sigma->0) = 376.30733186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3723853E+03 (-0.3603600E+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 = 1155.08918272
-Hartree energ DENC = -2944.07433832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.65066771
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01108187
eigenvalues EBANDS = -640.47867411
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.92273785 eV
energy without entropy = 3.91165598 energy(sigma->0) = 3.91904389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9948508E+02 (-0.9915356E+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 = 1155.08918272
-Hartree energ DENC = -2944.07433832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.65066771
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01668936
eigenvalues EBANDS = -739.96936257
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.56234312 eV
energy without entropy = -95.57903248 energy(sigma->0) = -95.56790624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4723053E+01 (-0.4712083E+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 = 1155.08918272
-Hartree energ DENC = -2944.07433832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.65066771
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02207892
eigenvalues EBANDS = -744.69780563
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28539662 eV
energy without entropy = -100.30747554 energy(sigma->0) = -100.29275626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9684624E-01 (-0.9679706E-01)
number of electron 49.9999975 magnetization
augmentation part 2.7008385 magnetization
Broyden mixing:
rms(total) = 0.22688E+01 rms(broyden)= 0.22680E+01
rms(prec ) = 0.27695E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1155.08918272
-Hartree energ DENC = -2944.07433832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.65066771
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02168403
eigenvalues EBANDS = -744.79425698
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.38224286 eV
energy without entropy = -100.40392689 energy(sigma->0) = -100.38947087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 695
total energy-change (2. order) : 0.8607046E+01 (-0.3073381E+01)
number of electron 49.9999981 magnetization
augmentation part 2.1365758 magnetization
Broyden mixing:
rms(total) = 0.11821E+01 rms(broyden)= 0.11817E+01
rms(prec ) = 0.13133E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1954
1.1954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1155.08918272
-Hartree energ DENC = -3046.60765868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.36880503
PAW double counting = 3160.82216218 -3099.21434310
entropy T*S EENTRO = 0.02830999
eigenvalues EBANDS = -638.89680636
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.77519704 eV
energy without entropy = -91.80350702 energy(sigma->0) = -91.78463370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8360357E+00 (-0.1711342E+00)
number of electron 49.9999982 magnetization
augmentation part 2.0469431 magnetization
Broyden mixing:
rms(total) = 0.48043E+00 rms(broyden)= 0.48036E+00
rms(prec ) = 0.58462E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2763
1.1211 1.4316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1155.08918272
-Hartree energ DENC = -3074.04996526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.51444656
PAW double counting = 4879.81943087 -4818.34276400
entropy T*S EENTRO = 0.02800395
eigenvalues EBANDS = -612.63264733
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.93916129 eV
energy without entropy = -90.96716524 energy(sigma->0) = -90.94849594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3783919E+00 (-0.5154580E-01)
number of electron 49.9999981 magnetization
augmentation part 2.0661781 magnetization
Broyden mixing:
rms(total) = 0.16514E+00 rms(broyden)= 0.16513E+00
rms(prec ) = 0.22624E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4724
2.1938 1.1117 1.1117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1155.08918272
-Hartree energ DENC = -3090.02224936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.76984404
PAW double counting = 5640.55618821 -5579.08604299
entropy T*S EENTRO = 0.02496593
eigenvalues EBANDS = -597.52780916
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56076941 eV
energy without entropy = -90.58573534 energy(sigma->0) = -90.56909139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8924806E-01 (-0.1307359E-01)
number of electron 49.9999981 magnetization
augmentation part 2.0688376 magnetization
Broyden mixing:
rms(total) = 0.41916E-01 rms(broyden)= 0.41895E-01
rms(prec ) = 0.86430E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5418
2.3811 1.0979 1.0979 1.5904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1155.08918272
-Hartree energ DENC = -3106.28276734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76716049
PAW double counting = 5949.27694849 -5887.85858334
entropy T*S EENTRO = 0.02247866
eigenvalues EBANDS = -582.12109222
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47152135 eV
energy without entropy = -90.49400001 energy(sigma->0) = -90.47901424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.9009929E-02 (-0.4001262E-02)
number of electron 49.9999981 magnetization
augmentation part 2.0595862 magnetization
Broyden mixing:
rms(total) = 0.29778E-01 rms(broyden)= 0.29766E-01
rms(prec ) = 0.55008E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6268
2.4316 2.4316 0.9511 1.1598 1.1598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1155.08918272
-Hartree energ DENC = -3115.38291327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.12206018
PAW double counting = 5962.33220676 -5900.92604426
entropy T*S EENTRO = 0.02161250
eigenvalues EBANDS = -573.35376724
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46251142 eV
energy without entropy = -90.48412392 energy(sigma->0) = -90.46971559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.4430032E-02 (-0.1304813E-02)
number of electron 49.9999981 magnetization
augmentation part 2.0666280 magnetization
Broyden mixing:
rms(total) = 0.16840E-01 rms(broyden)= 0.16829E-01
rms(prec ) = 0.32274E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5464
2.6044 2.2782 1.0170 1.0848 1.1472 1.1472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1155.08918272
-Hartree energ DENC = -3117.67323905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07398040
PAW double counting = 5882.17383861 -5820.72293978
entropy T*S EENTRO = 0.02196289
eigenvalues EBANDS = -571.06487844
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46694146 eV
energy without entropy = -90.48890434 energy(sigma->0) = -90.47426242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.1352759E-02 (-0.2169816E-03)
number of electron 49.9999981 magnetization
augmentation part 2.0649777 magnetization
Broyden mixing:
rms(total) = 0.11694E-01 rms(broyden)= 0.11693E-01
rms(prec ) = 0.23627E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6244
2.8059 2.7089 0.9481 1.2838 1.2838 1.1702 1.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1155.08918272
-Hartree energ DENC = -3119.79628817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.15505892
PAW double counting = 5901.31701605 -5839.86978225
entropy T*S EENTRO = 0.02117355
eigenvalues EBANDS = -569.01980622
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46829422 eV
energy without entropy = -90.48946777 energy(sigma->0) = -90.47535207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 686
total energy-change (2. order) :-0.4711836E-02 (-0.4487157E-03)
number of electron 49.9999981 magnetization
augmentation part 2.0625530 magnetization
Broyden mixing:
rms(total) = 0.82148E-02 rms(broyden)= 0.82043E-02
rms(prec ) = 0.14008E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6310
3.4197 2.5439 1.8839 0.9120 1.1089 1.1089 1.0354 1.0354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1155.08918272
-Hartree energ DENC = -3121.95828535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18138748
PAW double counting = 5897.08515858 -5835.63024977
entropy T*S EENTRO = 0.01905132
eigenvalues EBANDS = -566.89440223
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47300605 eV
energy without entropy = -90.49205737 energy(sigma->0) = -90.47935649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1568906E-02 (-0.8735430E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0632562 magnetization
Broyden mixing:
rms(total) = 0.65897E-02 rms(broyden)= 0.65891E-02
rms(prec ) = 0.10694E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6334
3.8060 2.3988 2.3988 0.9996 0.9996 1.1543 1.1543 0.9397 0.8493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1155.08918272
-Hartree energ DENC = -3122.55112316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19251996
PAW double counting = 5900.15906092 -5838.70180286
entropy T*S EENTRO = 0.01882494
eigenvalues EBANDS = -566.31638866
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47457496 eV
energy without entropy = -90.49339989 energy(sigma->0) = -90.48084994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2158471E-02 (-0.6557636E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0629614 magnetization
Broyden mixing:
rms(total) = 0.30248E-02 rms(broyden)= 0.30212E-02
rms(prec ) = 0.61743E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8370
5.5812 2.7117 2.1581 1.7391 1.0583 1.0583 1.1205 1.1205 0.9110 0.9110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1155.08918272
-Hartree energ DENC = -3123.07718626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.20523429
PAW double counting = 5905.04464819 -5843.59070296
entropy T*S EENTRO = 0.01868532
eigenvalues EBANDS = -565.80174593
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47673343 eV
energy without entropy = -90.49541874 energy(sigma->0) = -90.48296187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.2314586E-02 (-0.2864651E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0632409 magnetization
Broyden mixing:
rms(total) = 0.35036E-02 rms(broyden)= 0.35020E-02
rms(prec ) = 0.51953E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8302
6.0609 2.7488 2.5017 1.7229 1.0040 1.0040 0.8918 1.0313 1.0313 1.0679
1.0679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1155.08918272
-Hartree energ DENC = -3123.15327008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19181239
PAW double counting = 5900.38310661 -5838.93008472
entropy T*S EENTRO = 0.01808347
eigenvalues EBANDS = -565.71302961
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47904802 eV
energy without entropy = -90.49713149 energy(sigma->0) = -90.48507584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 765
total energy-change (2. order) :-0.6891695E-03 (-0.1013012E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0632527 magnetization
Broyden mixing:
rms(total) = 0.23770E-02 rms(broyden)= 0.23759E-02
rms(prec ) = 0.37510E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8571
6.5234 2.9489 2.5601 1.7629 1.1085 1.1085 1.1383 1.1383 1.0701 1.0701
0.9281 0.9281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1155.08918272
-Hartree energ DENC = -3123.22611742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19330510
PAW double counting = 5901.76426480 -5840.31123030
entropy T*S EENTRO = 0.01751819
eigenvalues EBANDS = -565.64181147
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47973718 eV
energy without entropy = -90.49725537 energy(sigma->0) = -90.48557658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 751
total energy-change (2. order) :-0.6635784E-03 (-0.2780250E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0633637 magnetization
Broyden mixing:
rms(total) = 0.14789E-02 rms(broyden)= 0.14745E-02
rms(prec ) = 0.24791E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9533
7.4909 3.7450 2.6496 2.0552 1.1105 1.1105 1.3199 1.1283 1.1283 0.9374
0.9374 0.8900 0.8900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1155.08918272
-Hartree energ DENC = -3123.14552622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18877601
PAW double counting = 5901.56899282 -5840.11547699
entropy T*S EENTRO = 0.01677715
eigenvalues EBANDS = -565.71827746
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48040076 eV
energy without entropy = -90.49717791 energy(sigma->0) = -90.48599315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.1655939E-03 (-0.6770385E-05)
number of electron 49.9999981 magnetization
augmentation part 2.0633944 magnetization
Broyden mixing:
rms(total) = 0.15642E-02 rms(broyden)= 0.15638E-02
rms(prec ) = 0.23176E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8862
7.6264 3.8656 2.6418 2.0557 1.1025 1.1025 1.4129 1.1329 1.1329 1.0034
1.0034 0.9171 0.8796 0.5302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1155.08918272
-Hartree energ DENC = -3123.12986666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18716636
PAW double counting = 5901.10758247 -5839.65418937
entropy T*S EENTRO = 0.01657610
eigenvalues EBANDS = -565.73216917
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48056636 eV
energy without entropy = -90.49714245 energy(sigma->0) = -90.48609172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.4540353E-04 (-0.1088770E-05)
number of electron 49.9999981 magnetization
augmentation part 2.0634062 magnetization
Broyden mixing:
rms(total) = 0.92256E-03 rms(broyden)= 0.92229E-03
rms(prec ) = 0.16651E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0501
8.2820 4.9533 2.7131 2.7131 1.8693 1.1232 1.1232 1.2060 1.1327 1.1327
0.9355 0.8896 0.8896 0.8939 0.8939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1155.08918272
-Hartree energ DENC = -3123.11185752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18628384
PAW double counting = 5901.14823708 -5839.69464479
entropy T*S EENTRO = 0.01649131
eigenvalues EBANDS = -565.74945560
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48061176 eV
energy without entropy = -90.49710307 energy(sigma->0) = -90.48610886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 537
total energy-change (2. order) :-0.9256104E-04 (-0.6972701E-05)
number of electron 49.9999981 magnetization
augmentation part 2.0633449 magnetization
Broyden mixing:
rms(total) = 0.16526E-02 rms(broyden)= 0.16514E-02
rms(prec ) = 0.21216E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0167
8.8654 5.1741 2.8052 2.6376 1.9099 1.1125 1.1125 1.2240 1.1380 1.1380
0.9505 0.9505 0.9212 0.9212 0.7036 0.7036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1155.08918272
-Hartree energ DENC = -3123.03813848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18378396
PAW double counting = 5901.44643511 -5839.99274374
entropy T*S EENTRO = 0.01604672
eigenvalues EBANDS = -565.82042180
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48070432 eV
energy without entropy = -90.49675104 energy(sigma->0) = -90.48605323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.3064347E-05 (-0.2232062E-05)
number of electron 49.9999981 magnetization
augmentation part 2.0633449 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1155.08918272
-Hartree energ DENC = -3123.05063873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18469993
PAW double counting = 5901.68616866 -5840.23257005
entropy T*S EENTRO = 0.01592800
eigenvalues EBANDS = -565.80862299
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48070126 eV
energy without entropy = -90.49662926 energy(sigma->0) = -90.48601059
--------------------------------------------------------------------------------------------------------
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 -79.6320 2 -79.5645 3 -79.6907 4 -79.6575 5 -93.1005
6 -92.9314 7 -93.1528 8 -93.3634 9 -39.7294 10 -39.6557
11 -39.4871 12 -39.5263 13 -39.6739 14 -39.6814 15 -40.5168
16 -39.7849 17 -39.7967 18 -41.0101
E-fermi : -5.6632 XC(G=0): -2.5505 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3171 2.00000
2 -23.7995 2.00000
3 -23.7126 2.00000
4 -23.1674 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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-16.749 20.551 0.055 0.026 -0.008 -0.069 -0.033 0.010
-0.043 0.055 -10.242 0.014 -0.043 12.650 -0.019 0.057
-0.020 0.026 0.014 -10.237 0.059 -0.019 12.644 -0.079
0.006 -0.008 -0.043 0.059 -10.331 0.057 -0.079 12.769
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total augmentation occupancy for first ion, spin component: 1
3.014 0.575 0.153 0.070 -0.020 0.062 0.029 -0.008
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0.153 0.141 2.278 -0.032 0.084 0.287 -0.020 0.058
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-0.008 -0.004 0.058 -0.081 0.410 0.017 -0.023 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 103.38045 1308.87691 -257.17027 -65.68116 -110.17593 -727.53927
Hartree 824.59206 1725.25684 573.21693 -56.26312 -70.13773 -480.46812
E(xc) -204.77980 -204.03444 -205.13285 -0.09586 -0.17092 -0.65629
Local -1507.09891 -3590.59439 -906.52478 122.75383 175.53120 1186.03812
n-local 13.46111 15.17730 15.71413 1.25296 -0.01073 0.51872
augment 7.80819 6.82647 7.88556 -0.21227 0.15700 0.66781
Kinetic 751.97280 732.91040 760.62733 -4.42341 5.01569 22.44180
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1310446 1.9521426 -3.8508854 -2.6690232 0.2085959 1.0027753
in kB -5.0164887 3.1276786 -6.1698013 -4.2762484 0.3342077 1.6066239
external PRESSURE = -2.6862038 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
-----------------------------------------------------------------------------------------------
-.432E+02 0.197E+03 0.658E+02 0.459E+02 -.214E+03 -.742E+02 -.281E+01 0.176E+02 0.843E+01 -.474E-02 -.197E-02 0.239E-02
-.133E+03 -.427E+02 0.150E+03 0.135E+03 0.446E+02 -.166E+03 -.212E+01 -.168E+01 0.152E+02 -.304E-02 0.256E-02 0.860E-04
0.726E+02 0.681E+02 -.201E+03 -.680E+02 -.744E+02 0.222E+03 -.465E+01 0.622E+01 -.203E+02 -.357E-02 0.247E-02 0.682E-02
0.112E+03 -.125E+03 0.248E+02 -.124E+03 0.129E+03 -.352E+02 0.123E+02 -.442E+01 0.103E+02 -.119E-01 0.361E-02 0.357E-02
0.117E+03 0.147E+03 -.107E+02 -.119E+03 -.149E+03 0.102E+02 0.272E+01 0.205E+01 0.389E+00 -.531E-02 0.170E-02 0.492E-02
-.173E+03 0.786E+02 0.372E+02 0.176E+03 -.787E+02 -.382E+02 -.278E+01 -.399E+00 0.889E+00 0.161E-03 -.543E-03 0.125E-02
0.105E+03 -.879E+02 -.139E+03 -.107E+03 0.894E+02 0.142E+03 0.157E+01 -.131E+01 -.254E+01 -.981E-03 0.195E-02 -.168E-02
-.656E+02 -.165E+03 0.635E+02 0.716E+02 0.165E+03 -.650E+02 -.620E+01 -.795E+00 0.173E+01 -.831E-02 0.295E-02 0.450E-02
0.108E+02 0.426E+02 -.271E+02 -.108E+02 -.454E+02 0.290E+02 0.560E-01 0.272E+01 -.177E+01 -.774E-03 -.729E-03 0.864E-03
0.459E+02 0.158E+02 0.277E+02 -.485E+02 -.157E+02 -.298E+02 0.249E+01 -.113E+00 0.200E+01 -.886E-03 0.156E-03 0.175E-03
-.309E+02 0.231E+02 0.419E+02 0.323E+02 -.245E+02 -.447E+02 -.120E+01 0.117E+01 0.277E+01 0.208E-03 -.264E-03 -.754E-03
-.462E+02 0.780E+01 -.288E+02 0.483E+02 -.779E+01 0.311E+02 -.206E+01 -.707E-01 -.233E+01 0.953E-03 0.238E-03 0.128E-02
0.514E+02 -.147E+02 -.128E+02 -.545E+02 0.152E+02 0.128E+02 0.312E+01 -.513E+00 0.364E-01 -.156E-03 0.461E-03 0.163E-03
-.827E+01 -.248E+02 -.487E+02 0.963E+01 0.261E+02 0.512E+02 -.137E+01 -.129E+01 -.255E+01 -.507E-03 0.447E-03 0.498E-03
0.895E-01 -.409E+02 0.193E+02 0.155E+01 0.442E+02 -.214E+02 -.230E+01 -.302E+01 0.241E+01 -.105E-02 -.227E-03 0.615E-03
-.548E+01 -.287E+02 0.465E+02 0.505E+01 0.299E+02 -.490E+02 -.125E+00 -.116E+01 0.290E+01 -.878E-03 0.605E-03 -.834E-03
-.379E+02 -.346E+02 -.190E+02 0.398E+02 0.362E+02 0.209E+02 -.206E+01 -.164E+01 -.178E+01 -.674E-05 0.692E-03 0.109E-02
0.308E+02 -.320E+02 -.292E+01 -.331E+02 0.305E+02 0.477E+01 0.279E+01 0.279E+01 -.253E+01 -.106E-02 -.128E-02 0.105E-02
-----------------------------------------------------------------------------------------------
0.266E+01 -.161E+02 -.133E+02 0.568E-13 0.320E-13 0.178E-14 -.262E+01 0.161E+02 0.132E+02 -.419E-01 0.128E-01 0.260E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70383 2.26109 4.91124 -0.192410 -0.094728 0.057715
5.54115 4.71700 4.11958 0.252560 0.274809 -0.128655
3.23713 3.53230 6.77179 -0.018655 -0.125995 0.118462
3.56796 5.80785 5.33818 0.312398 -0.408659 -0.119358
3.30168 2.22895 5.76778 0.118123 0.075017 -0.048283
5.97290 3.20634 4.48271 0.390237 -0.469442 -0.019384
2.94733 5.14627 6.71518 0.028923 0.130137 -0.089005
4.95944 6.20752 4.45741 -0.184117 -0.640800 0.244595
3.27628 0.99272 6.57928 0.023513 -0.059328 0.103037
2.14885 2.28327 4.83672 -0.068880 -0.019347 -0.123850
6.53033 2.65413 3.23009 0.133362 -0.210512 -0.026067
6.95946 3.23699 5.60453 -0.016964 -0.056753 -0.025150
1.47684 5.39174 6.69532 0.068022 0.001093 -0.019533
3.59571 5.75757 7.90971 -0.012959 -0.021955 -0.039945
3.73337 8.01190 4.53954 -0.667804 0.284650 0.340263
4.94943 6.79741 3.07727 -0.555322 0.052271 0.355796
5.90879 6.97770 5.30657 -0.111013 0.002385 0.099484
3.29038 7.51443 4.96767 0.500987 1.287157 -0.680122
-----------------------------------------------------------------------------------
total drift: -0.005807 0.006701 -0.010342
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4807012571 eV
energy without entropy= -90.4966292567 energy(sigma->0) = -90.48601059
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.975 0.005 4.217
2 1.235 2.997 0.005 4.237
3 1.238 2.971 0.005 4.215
4 1.237 2.966 0.005 4.208
5 0.674 0.961 0.306 1.941
6 0.673 0.973 0.325 1.971
7 0.672 0.955 0.306 1.933
8 0.669 0.927 0.292 1.889
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.154 0.001 0.000 0.154
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.150 0.001 0.000 0.150
17 0.152 0.001 0.000 0.152
18 0.146 0.002 0.000 0.147
--------------------------------------------------
tot 9.15 15.73 1.25 26.14
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 160.363
User time (sec): 159.615
System time (sec): 0.748
Elapsed time (sec): 160.542
Maximum memory used (kb): 891004.
Average memory used (kb): N/A
Minor page faults: 172984
Major page faults: 0
Voluntary context switches: 2925