iterations/neb0_image06_iter252_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 08:16:05
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 0.474 0.238 0.493- 6 1.64 5 1.64
2 0.579 0.487 0.499- 6 1.64 8 1.64
3 0.280 0.353 0.643- 5 1.64 7 1.64
4 0.329 0.578 0.505- 7 1.66 8 1.75
5 0.327 0.218 0.564- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.607 0.329 0.466- 12 1.49 11 1.50 2 1.64 1 1.64
7 0.282 0.517 0.652- 14 1.47 13 1.48 3 1.64 4 1.66
8 0.490 0.616 0.451- 16 1.48 17 1.52 2 1.64 4 1.75
9 0.337 0.110 0.665- 5 1.49
10 0.229 0.184 0.456- 5 1.49
11 0.647 0.319 0.322- 6 1.50
12 0.715 0.283 0.557- 6 1.49
13 0.147 0.550 0.704- 7 1.48
14 0.383 0.572 0.743- 7 1.47
15 0.390 0.805 0.521-
16 0.475 0.631 0.304- 8 1.48
17 0.595 0.720 0.488- 8 1.52
18 0.326 0.765 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)
0.473660170 0.237756820 0.493483500
0.578773380 0.486789840 0.499314750
0.279902970 0.352730710 0.643451650
0.328635920 0.577647790 0.505035760
0.326731470 0.217761820 0.563512220
0.606859930 0.329235300 0.465694630
0.282181300 0.516794840 0.652050660
0.490256330 0.616107540 0.450918650
0.337362500 0.110076930 0.665279770
0.228672050 0.183627180 0.456203850
0.646685610 0.319224750 0.321501210
0.714784120 0.282625510 0.556804230
0.147111820 0.549552250 0.704313380
0.383265700 0.571884420 0.743112220
0.389517140 0.805042490 0.520535360
0.475169400 0.630605110 0.304474440
0.594602090 0.719869730 0.487880760
0.325914090 0.765184980 0.497491190
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)
0.47366017 0.23775682 0.49348350
0.57877338 0.48678984 0.49931475
0.27990297 0.35273071 0.64345165
0.32863592 0.57764779 0.50503576
0.32673147 0.21776182 0.56351222
0.60685993 0.32923530 0.46569463
0.28218130 0.51679484 0.65205066
0.49025633 0.61610754 0.45091865
0.33736250 0.11007693 0.66527977
0.22867205 0.18362718 0.45620385
0.64668561 0.31922475 0.32150121
0.71478412 0.28262551 0.55680423
0.14711182 0.54955225 0.70431338
0.38326570 0.57188442 0.74311222
0.38951714 0.80504249 0.52053536
0.47516940 0.63060511 0.30447444
0.59460209 0.71986973 0.48788076
0.32591409 0.76518498 0.49749119
position of ions in cartesian coordinates (Angst):
4.73660170 2.37756820 4.93483500
5.78773380 4.86789840 4.99314750
2.79902970 3.52730710 6.43451650
3.28635920 5.77647790 5.05035760
3.26731470 2.17761820 5.63512220
6.06859930 3.29235300 4.65694630
2.82181300 5.16794840 6.52050660
4.90256330 6.16107540 4.50918650
3.37362500 1.10076930 6.65279770
2.28672050 1.83627180 4.56203850
6.46685610 3.19224750 3.21501210
7.14784120 2.82625510 5.56804230
1.47111820 5.49552250 7.04313380
3.83265700 5.71884420 7.43112220
3.89517140 8.05042490 5.20535360
4.75169400 6.30605110 3.04474440
5.94602090 7.19869730 4.87880760
3.25914090 7.65184980 4.97491190
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1342
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3736569E+03 (-0.1431714E+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 = 1161.45415907
-Hartree energ DENC = -2953.81091018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.49304651
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00632780
eigenvalues EBANDS = -267.19783841
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.65694718 eV
energy without entropy = 373.66327498 energy(sigma->0) = 373.65905645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 855
total energy-change (2. order) :-0.3686444E+03 (-0.3562001E+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 = 1161.45415907
-Hartree energ DENC = -2953.81091018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.49304651
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00365864
eigenvalues EBANDS = -635.85219270
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.01257933 eV
energy without entropy = 5.00892069 energy(sigma->0) = 5.01135978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1001795E+03 (-0.9979507E+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 = 1161.45415907
-Hartree energ DENC = -2953.81091018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.49304651
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01793200
eigenvalues EBANDS = -736.04593583
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.16689044 eV
energy without entropy = -95.18482244 energy(sigma->0) = -95.17286777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4724758E+01 (-0.4709756E+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 = 1161.45415907
-Hartree energ DENC = -2953.81091018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.49304651
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02624497
eigenvalues EBANDS = -740.77900723
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.89164886 eV
energy without entropy = -99.91789384 energy(sigma->0) = -99.90039719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9838236E-01 (-0.9833336E-01)
number of electron 49.9999975 magnetization
augmentation part 2.6838633 magnetization
Broyden mixing:
rms(total) = 0.22452E+01 rms(broyden)= 0.22442E+01
rms(prec ) = 0.27478E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1161.45415907
-Hartree energ DENC = -2953.81091018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.49304651
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02590710
eigenvalues EBANDS = -740.87705171
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.99003122 eV
energy without entropy = -100.01593832 energy(sigma->0) = -99.99866692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8538119E+01 (-0.3017082E+01)
number of electron 49.9999976 magnetization
augmentation part 2.1153987 magnetization
Broyden mixing:
rms(total) = 0.11744E+01 rms(broyden)= 0.11740E+01
rms(prec ) = 0.13055E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1856
1.1856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1161.45415907
-Hartree energ DENC = -3054.99321226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.17425526
PAW double counting = 3123.27764983 -3061.62456274
entropy T*S EENTRO = 0.01608426
eigenvalues EBANDS = -636.39143648
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.45191186 eV
energy without entropy = -91.46799612 energy(sigma->0) = -91.45727328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8223837E+00 (-0.1726914E+00)
number of electron 49.9999976 magnetization
augmentation part 2.0261246 magnetization
Broyden mixing:
rms(total) = 0.48023E+00 rms(broyden)= 0.48016E+00
rms(prec ) = 0.58543E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2664
1.1204 1.4125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1161.45415907
-Hartree energ DENC = -3081.30049160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.25594411
PAW double counting = 4788.25542059 -4726.71267245
entropy T*S EENTRO = 0.01373224
eigenvalues EBANDS = -611.23077127
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.62952812 eV
energy without entropy = -90.64326035 energy(sigma->0) = -90.63410553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3738928E+00 (-0.5598440E-01)
number of electron 49.9999976 magnetization
augmentation part 2.0492421 magnetization
Broyden mixing:
rms(total) = 0.16723E+00 rms(broyden)= 0.16722E+00
rms(prec ) = 0.22860E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4639
2.1797 1.1060 1.1060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1161.45415907
-Hartree energ DENC = -3096.76621014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.47981586
PAW double counting = 5510.01498956 -5448.46595056
entropy T*S EENTRO = 0.01265444
eigenvalues EBANDS = -596.62024472
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25563529 eV
energy without entropy = -90.26828973 energy(sigma->0) = -90.25985343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8959363E-01 (-0.1282571E-01)
number of electron 49.9999977 magnetization
augmentation part 2.0495566 magnetization
Broyden mixing:
rms(total) = 0.43199E-01 rms(broyden)= 0.43179E-01
rms(prec ) = 0.87389E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5104
2.3753 1.0836 1.0836 1.4993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1161.45415907
-Hartree energ DENC = -3113.24631034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48631868
PAW double counting = 5804.93948808 -5743.44655841
entropy T*S EENTRO = 0.01264325
eigenvalues EBANDS = -581.00093318
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16604165 eV
energy without entropy = -90.17868490 energy(sigma->0) = -90.17025607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9787856E-02 (-0.3445225E-02)
number of electron 49.9999977 magnetization
augmentation part 2.0413277 magnetization
Broyden mixing:
rms(total) = 0.28627E-01 rms(broyden)= 0.28617E-01
rms(prec ) = 0.55251E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6547
2.5028 2.5028 0.9635 1.1522 1.1522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1161.45415907
-Hartree energ DENC = -3121.75831016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82083860
PAW double counting = 5823.63952497 -5762.15705736
entropy T*S EENTRO = 0.01271733
eigenvalues EBANDS = -572.80327744
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15625380 eV
energy without entropy = -90.16897113 energy(sigma->0) = -90.16049291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3991732E-02 (-0.1058069E-02)
number of electron 49.9999977 magnetization
augmentation part 2.0477046 magnetization
Broyden mixing:
rms(total) = 0.16575E-01 rms(broyden)= 0.16566E-01
rms(prec ) = 0.32357E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5571
2.6762 2.0157 1.3061 1.0152 1.1647 1.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1161.45415907
-Hartree energ DENC = -3124.77437921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79966757
PAW double counting = 5742.93941499 -5681.41503399
entropy T*S EENTRO = 0.01265013
eigenvalues EBANDS = -569.81187528
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16024553 eV
energy without entropy = -90.17289565 energy(sigma->0) = -90.16446224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1743722E-02 (-0.3447105E-03)
number of electron 49.9999977 magnetization
augmentation part 2.0440418 magnetization
Broyden mixing:
rms(total) = 0.89285E-02 rms(broyden)= 0.89242E-02
rms(prec ) = 0.21531E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6578
3.1338 2.5079 1.7192 1.0998 1.0998 0.9593 1.0850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1161.45415907
-Hartree energ DENC = -3127.28234862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90394583
PAW double counting = 5771.20125709 -5709.68404728
entropy T*S EENTRO = 0.01270869
eigenvalues EBANDS = -567.40281522
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16198925 eV
energy without entropy = -90.17469794 energy(sigma->0) = -90.16622548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 614
total energy-change (2. order) :-0.4279287E-02 (-0.2348515E-03)
number of electron 49.9999977 magnetization
augmentation part 2.0459059 magnetization
Broyden mixing:
rms(total) = 0.82094E-02 rms(broyden)= 0.82065E-02
rms(prec ) = 0.13517E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6659
3.4281 2.3478 2.3478 0.9350 1.1236 1.1236 1.0108 1.0108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1161.45415907
-Hartree energ DENC = -3128.91508082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89074278
PAW double counting = 5750.53766487 -5689.00377452
entropy T*S EENTRO = 0.01272394
eigenvalues EBANDS = -565.77785506
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16626854 eV
energy without entropy = -90.17899248 energy(sigma->0) = -90.17050985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.2290736E-02 (-0.5817390E-04)
number of electron 49.9999977 magnetization
augmentation part 2.0449851 magnetization
Broyden mixing:
rms(total) = 0.32827E-02 rms(broyden)= 0.32808E-02
rms(prec ) = 0.72889E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8171
4.9874 2.6592 2.1631 0.9287 1.1729 1.1201 1.1201 1.1015 1.1015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1161.45415907
-Hartree energ DENC = -3129.75524743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91312787
PAW double counting = 5759.05440187 -5697.52388165
entropy T*S EENTRO = 0.01268302
eigenvalues EBANDS = -564.95895322
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16855927 eV
energy without entropy = -90.18124229 energy(sigma->0) = -90.17278695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 627
total energy-change (2. order) :-0.2939731E-02 (-0.5203288E-04)
number of electron 49.9999977 magnetization
augmentation part 2.0442749 magnetization
Broyden mixing:
rms(total) = 0.35093E-02 rms(broyden)= 0.35076E-02
rms(prec ) = 0.53726E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8902
5.8913 2.7185 2.3823 1.7586 1.0552 1.0552 0.9284 0.9284 1.0920 1.0920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1161.45415907
-Hartree energ DENC = -3130.25896457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91637504
PAW double counting = 5762.40308848 -5700.87434885
entropy T*S EENTRO = 0.01268028
eigenvalues EBANDS = -564.45963965
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17149900 eV
energy without entropy = -90.18417928 energy(sigma->0) = -90.17572576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 823
total energy-change (2. order) :-0.1707627E-02 (-0.2459554E-04)
number of electron 49.9999977 magnetization
augmentation part 2.0442639 magnetization
Broyden mixing:
rms(total) = 0.19115E-02 rms(broyden)= 0.19107E-02
rms(prec ) = 0.29065E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9885
6.6711 3.1308 2.6168 1.8752 1.0776 1.0776 1.3176 1.1300 1.1300 0.9625
0.8847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1161.45415907
-Hartree energ DENC = -3130.37699182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91498889
PAW double counting = 5764.39876684 -5702.87092557
entropy T*S EENTRO = 0.01270172
eigenvalues EBANDS = -564.34105696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17320663 eV
energy without entropy = -90.18590835 energy(sigma->0) = -90.17744054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.7954873E-03 (-0.1403970E-04)
number of electron 49.9999977 magnetization
augmentation part 2.0447700 magnetization
Broyden mixing:
rms(total) = 0.16268E-02 rms(broyden)= 0.16260E-02
rms(prec ) = 0.21227E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9933
7.1180 3.5171 2.5610 2.0877 1.5141 1.0440 1.0440 1.1143 1.1143 0.9158
0.9448 0.9448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1161.45415907
-Hartree energ DENC = -3130.26756210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90720382
PAW double counting = 5762.20758051 -5700.67887261
entropy T*S EENTRO = 0.01269607
eigenvalues EBANDS = -564.44435807
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17400212 eV
energy without entropy = -90.18669818 energy(sigma->0) = -90.17823414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 557
total energy-change (2. order) :-0.2318188E-03 (-0.2759631E-05)
number of electron 49.9999977 magnetization
augmentation part 2.0448712 magnetization
Broyden mixing:
rms(total) = 0.86387E-03 rms(broyden)= 0.86357E-03
rms(prec ) = 0.11268E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0387
7.4695 3.8997 2.6002 2.3838 1.6175 1.0987 1.0987 1.1539 1.1539 1.0955
1.0955 0.9180 0.9180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1161.45415907
-Hartree energ DENC = -3130.22772507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90495083
PAW double counting = 5761.11737073 -5699.58848016
entropy T*S EENTRO = 0.01269037
eigenvalues EBANDS = -564.48235091
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17423394 eV
energy without entropy = -90.18692430 energy(sigma->0) = -90.17846406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 516
total energy-change (2. order) :-0.1429351E-03 (-0.3166591E-05)
number of electron 49.9999977 magnetization
augmentation part 2.0446561 magnetization
Broyden mixing:
rms(total) = 0.46335E-03 rms(broyden)= 0.46268E-03
rms(prec ) = 0.61514E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0364
7.6410 4.3251 2.5704 2.5704 1.7703 1.1008 1.1008 1.1523 1.1523 1.2238
1.0084 1.0084 0.9066 0.9793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1161.45415907
-Hartree energ DENC = -3130.23315383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90574498
PAW double counting = 5761.56266010 -5700.03395894
entropy T*S EENTRO = 0.01268871
eigenvalues EBANDS = -564.47766815
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17437687 eV
energy without entropy = -90.18706558 energy(sigma->0) = -90.17860644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3297611E-04 (-0.3541676E-06)
number of electron 49.9999977 magnetization
augmentation part 2.0446424 magnetization
Broyden mixing:
rms(total) = 0.31011E-03 rms(broyden)= 0.31008E-03
rms(prec ) = 0.40290E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0500
7.8435 4.5754 2.7150 2.7150 1.7734 1.4508 1.1536 1.1536 1.1670 1.1670
1.1296 1.1296 0.9637 0.9066 0.9066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1161.45415907
-Hartree energ DENC = -3130.22595466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90555597
PAW double counting = 5761.63341157 -5700.10454048
entropy T*S EENTRO = 0.01269030
eigenvalues EBANDS = -564.48488281
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17440985 eV
energy without entropy = -90.18710014 energy(sigma->0) = -90.17863995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.1910543E-04 (-0.3935988E-06)
number of electron 49.9999977 magnetization
augmentation part 2.0446451 magnetization
Broyden mixing:
rms(total) = 0.98520E-04 rms(broyden)= 0.98100E-04
rms(prec ) = 0.13808E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0547
7.9540 4.8314 2.9918 2.6119 1.9033 1.9033 1.1574 1.1574 1.2104 1.2104
1.1230 1.1230 0.9493 0.9493 0.9102 0.8894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1161.45415907
-Hartree energ DENC = -3130.22569953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90563547
PAW double counting = 5761.45928782 -5699.93033427
entropy T*S EENTRO = 0.01269108
eigenvalues EBANDS = -564.48531980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17442895 eV
energy without entropy = -90.18712004 energy(sigma->0) = -90.17865931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.6166020E-05 (-0.1022278E-06)
number of electron 49.9999977 magnetization
augmentation part 2.0446451 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1161.45415907
-Hartree energ DENC = -3130.22946377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90580374
PAW double counting = 5761.44030483 -5699.91135384
entropy T*S EENTRO = 0.01269030
eigenvalues EBANDS = -564.48172664
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17443512 eV
energy without entropy = -90.18712542 energy(sigma->0) = -90.17866522
--------------------------------------------------------------------------------------------------------
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 -79.6666 2 -79.6835 3 -79.6580 4 -79.5252 5 -93.0844
6 -93.0749 7 -93.1026 8 -93.4519 9 -39.5764 10 -39.6149
11 -39.5951 12 -39.5923 13 -39.8012 14 -39.6929 15 -40.6568
16 -39.8132 17 -39.7186 18 -40.9589
E-fermi : -5.6505 XC(G=0): -2.5612 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2847 2.00000
2 -23.7845 2.00000
3 -23.6454 2.00000
4 -23.1183 2.00000
5 -14.1888 2.00000
6 -13.1130 2.00000
7 -12.8940 2.00000
8 -11.1493 2.00000
9 -10.6685 2.00000
10 -9.9286 2.00000
11 -9.6614 2.00000
12 -9.2831 2.00000
13 -9.1784 2.00000
14 -8.8258 2.00000
15 -8.6239 2.00000
16 -8.3617 2.00000
17 -8.0696 2.00000
18 -7.5629 2.00000
19 -7.3646 2.00000
20 -7.0946 2.00000
21 -6.8964 2.00000
22 -6.3584 2.00001
23 -6.1982 2.00075
24 -6.1609 2.00183
25 -5.8097 1.97814
26 -0.0909 0.00000
27 0.2307 0.00000
28 0.4289 0.00000
29 0.5464 0.00000
30 0.6956 0.00000
31 1.1047 0.00000
32 1.3777 0.00000
33 1.4770 0.00000
34 1.6008 0.00000
35 1.6542 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2852 2.00000
2 -23.7849 2.00000
3 -23.6458 2.00000
4 -23.1188 2.00000
5 -14.1890 2.00000
6 -13.1133 2.00000
7 -12.8944 2.00000
8 -11.1497 2.00000
9 -10.6687 2.00000
10 -9.9279 2.00000
11 -9.6618 2.00000
12 -9.2829 2.00000
13 -9.1827 2.00000
14 -8.8262 2.00000
15 -8.6243 2.00000
16 -8.3611 2.00000
17 -8.0694 2.00000
18 -7.5637 2.00000
19 -7.3653 2.00000
20 -7.0962 2.00000
21 -6.8965 2.00000
22 -6.3590 2.00001
23 -6.1991 2.00073
24 -6.1610 2.00183
25 -5.8140 1.98881
26 -0.0646 0.00000
27 0.2644 0.00000
28 0.4617 0.00000
29 0.6644 0.00000
30 0.7192 0.00000
31 1.0264 0.00000
32 1.2555 0.00000
33 1.3906 0.00000
34 1.5631 0.00000
35 1.7166 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2852 2.00000
2 -23.7849 2.00000
3 -23.6459 2.00000
4 -23.1188 2.00000
5 -14.1870 2.00000
6 -13.1149 2.00000
7 -12.8992 2.00000
8 -11.1376 2.00000
9 -10.6551 2.00000
10 -9.9635 2.00000
11 -9.6652 2.00000
12 -9.2994 2.00000
13 -9.1732 2.00000
14 -8.8181 2.00000
15 -8.6283 2.00000
16 -8.3150 2.00000
17 -8.0824 2.00000
18 -7.5653 2.00000
19 -7.3663 2.00000
20 -7.0969 2.00000
21 -6.8841 2.00000
22 -6.3866 2.00000
23 -6.1954 2.00080
24 -6.1559 2.00205
25 -5.8214 2.00545
26 0.0145 0.00000
27 0.2518 0.00000
28 0.4239 0.00000
29 0.5223 0.00000
30 0.9278 0.00000
31 1.0251 0.00000
32 1.1758 0.00000
33 1.3500 0.00000
34 1.6656 0.00000
35 1.7777 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2853 2.00000
2 -23.7849 2.00000
3 -23.6458 2.00000
4 -23.1188 2.00000
5 -14.1890 2.00000
6 -13.1133 2.00000
7 -12.8944 2.00000
8 -11.1498 2.00000
9 -10.6690 2.00000
10 -9.9289 2.00000
11 -9.6620 2.00000
12 -9.2835 2.00000
13 -9.1788 2.00000
14 -8.8260 2.00000
15 -8.6245 2.00000
16 -8.3624 2.00000
17 -8.0700 2.00000
18 -7.5640 2.00000
19 -7.3649 2.00000
20 -7.0952 2.00000
21 -6.8968 2.00000
22 -6.3601 2.00001
23 -6.1979 2.00075
24 -6.1625 2.00176
25 -5.8116 1.98300
26 -0.0334 0.00000
27 0.2197 0.00000
28 0.5199 0.00000
29 0.6184 0.00000
30 0.6803 0.00000
31 0.8069 0.00000
32 1.3135 0.00000
33 1.4359 0.00000
34 1.6342 0.00000
35 1.7336 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2852 2.00000
2 -23.7849 2.00000
3 -23.6458 2.00000
4 -23.1189 2.00000
5 -14.1870 2.00000
6 -13.1149 2.00000
7 -12.8993 2.00000
8 -11.1373 2.00000
9 -10.6547 2.00000
10 -9.9622 2.00000
11 -9.6652 2.00000
12 -9.2990 2.00000
13 -9.1771 2.00000
14 -8.8179 2.00000
15 -8.6283 2.00000
16 -8.3139 2.00000
17 -8.0814 2.00000
18 -7.5653 2.00000
19 -7.3662 2.00000
20 -7.0974 2.00000
21 -6.8838 2.00000
22 -6.3863 2.00000
23 -6.1954 2.00080
24 -6.1554 2.00207
25 -5.8248 2.01236
26 0.0327 0.00000
27 0.2826 0.00000
28 0.4807 0.00000
29 0.6430 0.00000
30 0.9106 0.00000
31 1.1029 0.00000
32 1.1253 0.00000
33 1.3963 0.00000
34 1.4937 0.00000
35 1.5878 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2852 2.00000
2 -23.7849 2.00000
3 -23.6458 2.00000
4 -23.1187 2.00000
5 -14.1869 2.00000
6 -13.1149 2.00000
7 -12.8992 2.00000
8 -11.1374 2.00000
9 -10.6551 2.00000
10 -9.9633 2.00000
11 -9.6654 2.00000
12 -9.2994 2.00000
13 -9.1732 2.00000
14 -8.8178 2.00000
15 -8.6284 2.00000
16 -8.3151 2.00000
17 -8.0823 2.00000
18 -7.5654 2.00000
19 -7.3660 2.00000
20 -7.0964 2.00000
21 -6.8839 2.00000
22 -6.3876 2.00000
23 -6.1942 2.00083
24 -6.1570 2.00200
25 -5.8221 2.00688
26 0.0530 0.00000
27 0.2137 0.00000
28 0.5009 0.00000
29 0.6397 0.00000
30 0.8624 0.00000
31 0.9819 0.00000
32 1.2017 0.00000
33 1.3298 0.00000
34 1.5883 0.00000
35 1.6154 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2852 2.00000
2 -23.7848 2.00000
3 -23.6459 2.00000
4 -23.1188 2.00000
5 -14.1890 2.00000
6 -13.1132 2.00000
7 -12.8945 2.00000
8 -11.1497 2.00000
9 -10.6686 2.00000
10 -9.9277 2.00000
11 -9.6621 2.00000
12 -9.2829 2.00000
13 -9.1826 2.00000
14 -8.8259 2.00000
15 -8.6245 2.00000
16 -8.3611 2.00000
17 -8.0693 2.00000
18 -7.5638 2.00000
19 -7.3646 2.00000
20 -7.0959 2.00000
21 -6.8964 2.00000
22 -6.3597 2.00001
23 -6.1979 2.00075
24 -6.1621 2.00178
25 -5.8149 1.99096
26 -0.0453 0.00000
27 0.2369 0.00000
28 0.5508 0.00000
29 0.6932 0.00000
30 0.8480 0.00000
31 0.9371 0.00000
32 1.2277 0.00000
33 1.3585 0.00000
34 1.4264 0.00000
35 1.7223 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2849 2.00000
2 -23.7844 2.00000
3 -23.6454 2.00000
4 -23.1184 2.00000
5 -14.1868 2.00000
6 -13.1147 2.00000
7 -12.8991 2.00000
8 -11.1369 2.00000
9 -10.6543 2.00000
10 -9.9619 2.00000
11 -9.6651 2.00000
12 -9.2985 2.00000
13 -9.1769 2.00000
14 -8.8173 2.00000
15 -8.6280 2.00000
16 -8.3135 2.00000
17 -8.0810 2.00000
18 -7.5647 2.00000
19 -7.3652 2.00000
20 -7.0965 2.00000
21 -6.8831 2.00000
22 -6.3864 2.00000
23 -6.1934 2.00084
24 -6.1561 2.00204
25 -5.8250 2.01274
26 0.0366 0.00000
27 0.2483 0.00000
28 0.5787 0.00000
29 0.6789 0.00000
30 0.9990 0.00000
31 1.1212 0.00000
32 1.2708 0.00000
33 1.3130 0.00000
34 1.3927 0.00000
35 1.5514 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.678 -16.759 -0.034 -0.019 0.006 0.043 0.025 -0.008
-16.759 20.564 0.043 0.025 -0.008 -0.055 -0.031 0.010
-0.034 0.043 -10.248 0.012 -0.051 12.658 -0.016 0.068
-0.019 0.025 0.012 -10.232 0.049 -0.016 12.637 -0.066
0.006 -0.008 -0.051 0.049 -10.349 0.068 -0.066 12.793
0.043 -0.055 12.658 -0.016 0.068 -15.554 0.021 -0.091
0.025 -0.031 -0.016 12.637 -0.066 0.021 -15.525 0.089
-0.008 0.010 0.068 -0.066 12.793 -0.091 0.089 -15.735
total augmentation occupancy for first ion, spin component: 1
3.022 0.580 0.121 0.071 -0.023 0.049 0.028 -0.009
0.580 0.141 0.111 0.063 -0.021 0.022 0.013 -0.004
0.121 0.111 2.279 -0.030 0.104 0.287 -0.017 0.070
0.071 0.063 -0.030 2.268 -0.091 -0.018 0.269 -0.066
-0.023 -0.021 0.104 -0.091 2.491 0.070 -0.066 0.427
0.049 0.022 0.287 -0.018 0.070 0.041 -0.005 0.020
0.028 0.013 -0.017 0.269 -0.066 -0.005 0.037 -0.018
-0.009 -0.004 0.070 -0.066 0.427 0.020 -0.018 0.082
------------------------ 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 496.66840 1275.32645 -610.54284 -19.45579 -83.53065 -554.00796
Hartree 1126.36049 1712.64488 291.22562 -25.12406 -60.90142 -366.45689
E(xc) -204.23165 -203.76854 -205.01386 -0.01034 0.02984 -0.43619
Local -2195.74288 -3546.95295 -275.14031 45.49713 145.17653 906.23565
n-local 15.64894 14.09595 15.49930 1.89466 -1.17219 0.18741
augment 7.14905 6.97157 7.96064 -0.28105 0.09387 0.45733
Kinetic 740.28755 735.92144 765.61136 -5.24441 0.71986 15.41876
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.3270473 1.7718541 -2.8670222 -2.7238568 0.4158402 1.3981042
in kB -10.1370517 2.8388245 -4.5934780 -4.3641017 0.6662498 2.2400109
external PRESSURE = -3.9639018 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
-----------------------------------------------------------------------------------------------
-.537E+02 0.186E+03 0.737E+02 0.563E+02 -.200E+03 -.816E+02 -.261E+01 0.139E+02 0.783E+01 0.398E-04 -.348E-03 -.669E-04
-.193E+03 -.677E+02 -.237E+02 0.206E+03 0.743E+02 0.398E+02 -.128E+02 -.693E+01 -.162E+02 -.611E-04 0.157E-03 -.733E-04
0.145E+03 0.722E+02 -.154E+03 -.155E+03 -.775E+02 0.168E+03 0.101E+02 0.545E+01 -.139E+02 -.753E-04 -.103E-04 0.105E-03
0.146E+03 -.117E+03 0.991E+02 -.162E+03 0.121E+03 -.119E+03 0.163E+02 -.428E+01 0.194E+02 -.526E-04 0.343E-03 -.230E-03
0.971E+02 0.160E+03 -.429E+01 -.986E+02 -.163E+03 0.465E+01 0.158E+01 0.258E+01 -.331E+00 0.182E-04 -.257E-03 -.237E-04
-.168E+03 0.780E+02 0.638E+02 0.171E+03 -.783E+02 -.645E+02 -.272E+01 0.521E-01 0.624E+00 0.623E-04 -.212E-03 -.684E-04
0.939E+02 -.905E+02 -.145E+03 -.929E+02 0.925E+02 0.148E+03 -.799E+00 -.234E+01 -.337E+01 0.644E-04 0.333E-03 -.144E-03
-.498E+02 -.155E+03 0.887E+02 0.560E+02 0.155E+03 -.940E+02 -.667E+01 -.959E-02 0.534E+01 -.410E-03 0.223E-03 -.217E-04
0.553E+01 0.405E+02 -.331E+02 -.532E+01 -.429E+02 0.352E+02 -.234E+00 0.230E+01 -.220E+01 -.207E-05 -.708E-04 0.194E-04
0.378E+02 0.242E+02 0.318E+02 -.398E+02 -.249E+02 -.340E+02 0.206E+01 0.728E+00 0.227E+01 0.456E-05 -.378E-04 -.142E-04
-.264E+02 0.115E+02 0.484E+02 0.272E+02 -.118E+02 -.512E+02 -.841E+00 0.190E+00 0.299E+01 0.216E-04 -.297E-04 -.510E-04
-.447E+02 0.204E+02 -.218E+02 0.470E+02 -.214E+02 0.238E+02 -.231E+01 0.999E+00 -.196E+01 0.266E-04 -.177E-04 0.131E-04
0.449E+02 -.179E+02 -.269E+02 -.479E+02 0.189E+02 0.278E+02 0.290E+01 -.622E+00 -.122E+01 -.180E-05 0.240E-04 0.464E-04
-.171E+02 -.242E+02 -.502E+02 0.196E+02 0.254E+02 0.527E+02 -.224E+01 -.127E+01 -.200E+01 -.173E-05 0.547E-04 0.400E-04
-.109E+02 -.395E+02 -.786E+01 0.138E+02 0.424E+02 0.903E+01 -.359E+01 -.247E+01 -.147E+01 -.174E-06 0.122E-04 0.153E-05
-.241E+01 -.181E+02 0.537E+02 0.191E+01 0.183E+02 -.571E+02 0.286E+00 -.345E+00 0.320E+01 -.150E-04 0.507E-04 -.281E-04
-.352E+02 -.396E+02 -.215E+01 0.365E+02 0.417E+02 0.318E+01 -.223E+01 -.192E+01 -.612E+00 -.600E-04 0.569E-04 -.250E-04
0.303E+02 -.315E+02 0.993E+01 -.335E+02 0.302E+02 -.110E+02 0.395E+01 0.234E+01 0.127E+01 0.126E-04 -.370E-04 0.456E-05
-----------------------------------------------------------------------------------------------
-.257E+00 -.834E+01 0.280E+00 0.639E-13 0.355E-14 0.817E-13 0.263E+00 0.834E+01 -.275E+00 -.429E-03 0.234E-03 -.517E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73660 2.37757 4.93484 0.027880 -0.032407 -0.166013
5.78773 4.86790 4.99315 0.090966 -0.303957 -0.034172
2.79903 3.52731 6.43452 0.005363 0.095403 0.130423
3.28636 5.77648 5.05036 1.049999 -0.145289 -0.335171
3.26731 2.17762 5.63512 0.062907 -0.134442 0.022268
6.06860 3.29235 4.65695 0.181346 -0.285190 -0.096936
2.82181 5.16795 6.52051 0.129016 -0.383870 -0.159161
4.90256 6.16108 4.50919 -0.534887 -0.462885 0.114284
3.37362 1.10077 6.65280 -0.019641 -0.073363 -0.021040
2.28672 1.83627 4.56204 0.037314 0.060589 0.079047
6.46686 3.19225 3.21501 -0.103828 -0.104985 0.150904
7.14784 2.82626 5.56804 0.017037 0.015472 -0.036480
1.47112 5.49552 7.04313 -0.091289 0.301047 -0.379559
3.83266 5.71884 7.43112 0.286692 -0.107837 0.521035
3.89517 8.05042 5.20535 -0.708034 0.421701 -0.304649
4.75169 6.30605 3.04474 -0.210775 -0.094958 -0.139720
5.94602 7.19870 4.87881 -0.904988 0.146351 0.409120
3.25914 7.65185 4.97491 0.684920 1.088619 0.245821
-----------------------------------------------------------------------------------
total drift: 0.005468 -0.000357 0.004352
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1744351197 eV
energy without entropy= -90.1871254191 energy(sigma->0) = -90.17866522
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.981 0.005 4.219
2 1.240 2.976 0.006 4.221
3 1.235 2.978 0.005 4.218
4 1.247 2.926 0.006 4.179
5 0.672 0.957 0.311 1.939
6 0.673 0.960 0.311 1.944
7 0.674 0.964 0.303 1.941
8 0.671 0.913 0.270 1.854
9 0.153 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.151 0.001 0.000 0.152
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.156 0.001 0.000 0.156
15 0.156 0.001 0.000 0.157
16 0.153 0.001 0.000 0.153
17 0.148 0.001 0.000 0.148
18 0.148 0.002 0.000 0.150
--------------------------------------------------
tot 9.16 15.66 1.22 26.04
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 159.089
User time (sec): 158.197
System time (sec): 0.892
Elapsed time (sec): 159.574
Maximum memory used (kb): 891420.
Average memory used (kb): N/A
Minor page faults: 176025
Major page faults: 0
Voluntary context switches: 3895