./iterations/neb0_image01_iter272_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 09:11:54
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 0.462 0.260 0.480- 6 1.64 5 1.64
2 0.553 0.479 0.350- 6 1.64 8 1.65
3 0.322 0.368 0.687- 7 1.65 5 1.65
4 0.274 0.629 0.618- 18 0.97 7 1.66
5 0.327 0.248 0.573- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.595 0.340 0.426- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.254 0.511 0.732- 13 1.49 14 1.49 3 1.65 4 1.66
8 0.541 0.643 0.358- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.334 0.118 0.644- 5 1.49
10 0.207 0.257 0.485- 5 1.49
11 0.661 0.252 0.327- 6 1.49
12 0.683 0.372 0.542- 6 1.49
13 0.106 0.494 0.745- 7 1.49
14 0.320 0.549 0.860- 7 1.49
15 0.409 0.684 0.303- 8 1.49
16 0.652 0.705 0.281- 8 1.49
17 0.551 0.689 0.501- 8 1.50
18 0.359 0.676 0.617- 4 0.97
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)
0.461734200 0.260355670 0.480363390
0.552850840 0.478925330 0.349769570
0.322157690 0.367858320 0.686645040
0.274003780 0.629419200 0.618216380
0.327056190 0.248127910 0.573414250
0.594510550 0.339582860 0.426460950
0.253776060 0.510750150 0.731804440
0.540967880 0.642882120 0.358437930
0.333577330 0.117520520 0.644282050
0.207344740 0.256665160 0.484622480
0.661178990 0.251638470 0.327015800
0.682896820 0.372402980 0.542455110
0.106414870 0.493537680 0.744643410
0.319652120 0.549130810 0.860276890
0.409327400 0.683754560 0.302651750
0.652399670 0.705146860 0.281214910
0.551004840 0.688535150 0.501362260
0.359231950 0.676283890 0.617421280
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)
0.46173420 0.26035567 0.48036339
0.55285084 0.47892533 0.34976957
0.32215769 0.36785832 0.68664504
0.27400378 0.62941920 0.61821638
0.32705619 0.24812791 0.57341425
0.59451055 0.33958286 0.42646095
0.25377606 0.51075015 0.73180444
0.54096788 0.64288212 0.35843793
0.33357733 0.11752052 0.64428205
0.20734474 0.25666516 0.48462248
0.66117899 0.25163847 0.32701580
0.68289682 0.37240298 0.54245511
0.10641487 0.49353768 0.74464341
0.31965212 0.54913081 0.86027689
0.40932740 0.68375456 0.30265175
0.65239967 0.70514686 0.28121491
0.55100484 0.68853515 0.50136226
0.35923195 0.67628389 0.61742128
position of ions in cartesian coordinates (Angst):
4.61734200 2.60355670 4.80363390
5.52850840 4.78925330 3.49769570
3.22157690 3.67858320 6.86645040
2.74003780 6.29419200 6.18216380
3.27056190 2.48127910 5.73414250
5.94510550 3.39582860 4.26460950
2.53776060 5.10750150 7.31804440
5.40967880 6.42882120 3.58437930
3.33577330 1.17520520 6.44282050
2.07344740 2.56665160 4.84622480
6.61178990 2.51638470 3.27015800
6.82896820 3.72402980 5.42455110
1.06414870 4.93537680 7.44643410
3.19652120 5.49130810 8.60276890
4.09327400 6.83754560 3.02651750
6.52399670 7.05146860 2.81214910
5.51004840 6.88535150 5.01362260
3.59231950 6.76283890 6.17421280
--------------------------------------------------------------------------------------------------------
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 1345
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3622627E+03 (-0.1432597E+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 = 836.92021437
-Hartree energ DENC = -2632.35455110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80578009
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00986330
eigenvalues EBANDS = -274.84341744
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.26270721 eV
energy without entropy = 362.25284392 energy(sigma->0) = 362.25941945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 815
total energy-change (2. order) :-0.3583450E+03 (-0.3451022E+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 = 836.92021437
-Hartree energ DENC = -2632.35455110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80578009
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00166027
eigenvalues EBANDS = -633.18017035
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.91775128 eV
energy without entropy = 3.91609101 energy(sigma->0) = 3.91719786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9949157E+02 (-0.9914565E+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 = 836.92021437
-Hartree energ DENC = -2632.35455110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80578009
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02111886
eigenvalues EBANDS = -732.69120138
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.57382116 eV
energy without entropy = -95.59494002 energy(sigma->0) = -95.58086078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4618418E+01 (-0.4606136E+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 = 836.92021437
-Hartree energ DENC = -2632.35455110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80578009
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03175448
eigenvalues EBANDS = -737.32025547
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19223963 eV
energy without entropy = -100.22399411 energy(sigma->0) = -100.20282445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8943044E-01 (-0.8938868E-01)
number of electron 50.0000172 magnetization
augmentation part 2.6689764 magnetization
Broyden mixing:
rms(total) = 0.22146E+01 rms(broyden)= 0.22136E+01
rms(prec ) = 0.27250E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.92021437
-Hartree energ DENC = -2632.35455110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80578009
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03130976
eigenvalues EBANDS = -737.40924118
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28167007 eV
energy without entropy = -100.31297982 energy(sigma->0) = -100.29210665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8593038E+01 (-0.3095722E+01)
number of electron 50.0000146 magnetization
augmentation part 2.1046405 magnetization
Broyden mixing:
rms(total) = 0.11643E+01 rms(broyden)= 0.11640E+01
rms(prec ) = 0.12966E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1640
1.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.92021437
-Hartree energ DENC = -2735.18681197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.56153076
PAW double counting = 3095.76361948 -3034.16704937
entropy T*S EENTRO = 0.02026267
eigenvalues EBANDS = -631.23554946
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68863233 eV
energy without entropy = -91.70889499 energy(sigma->0) = -91.69538655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7973077E+00 (-0.1839851E+00)
number of electron 50.0000143 magnetization
augmentation part 2.0180606 magnetization
Broyden mixing:
rms(total) = 0.48327E+00 rms(broyden)= 0.48320E+00
rms(prec ) = 0.58899E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2587
1.1441 1.3732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.92021437
-Hartree energ DENC = -2761.04441358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.62819634
PAW double counting = 4701.80122010 -4640.30730457
entropy T*S EENTRO = 0.01923313
eigenvalues EBANDS = -606.54362159
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89132460 eV
energy without entropy = -90.91055773 energy(sigma->0) = -90.89773564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3766076E+00 (-0.5516439E-01)
number of electron 50.0000144 magnetization
augmentation part 2.0418616 magnetization
Broyden mixing:
rms(total) = 0.16874E+00 rms(broyden)= 0.16873E+00
rms(prec ) = 0.22882E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4686
2.2080 1.0989 1.0989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.92021437
-Hartree energ DENC = -2775.80713705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.85495687
PAW double counting = 5402.89715302 -5341.40123249
entropy T*S EENTRO = 0.01881482
eigenvalues EBANDS = -592.63263771
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51471698 eV
energy without entropy = -90.53353180 energy(sigma->0) = -90.52098859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8507709E-01 (-0.1357025E-01)
number of electron 50.0000145 magnetization
augmentation part 2.0446849 magnetization
Broyden mixing:
rms(total) = 0.42626E-01 rms(broyden)= 0.42603E-01
rms(prec ) = 0.84242E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5227
2.3777 1.1052 1.1052 1.5029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.92021437
-Hartree energ DENC = -2791.85657179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.89527103
PAW double counting = 5712.85815144 -5651.41814147
entropy T*S EENTRO = 0.01844373
eigenvalues EBANDS = -577.48215840
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42963989 eV
energy without entropy = -90.44808362 energy(sigma->0) = -90.43578780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.5018346E-02 (-0.4509892E-02)
number of electron 50.0000144 magnetization
augmentation part 2.0337737 magnetization
Broyden mixing:
rms(total) = 0.31532E-01 rms(broyden)= 0.31519E-01
rms(prec ) = 0.53537E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5392
2.2806 2.2806 0.9082 1.1133 1.1133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.92021437
-Hartree energ DENC = -2800.48606301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26066793
PAW double counting = 5747.97054520 -5686.54352741
entropy T*S EENTRO = 0.01825281
eigenvalues EBANDS = -569.19986263
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42462155 eV
energy without entropy = -90.44287436 energy(sigma->0) = -90.43070582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3759071E-02 (-0.6396166E-03)
number of electron 50.0000144 magnetization
augmentation part 2.0358745 magnetization
Broyden mixing:
rms(total) = 0.14154E-01 rms(broyden)= 0.14152E-01
rms(prec ) = 0.32511E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5462
2.6774 1.9440 1.0508 1.1378 1.2335 1.2335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.92021437
-Hartree energ DENC = -2801.44072612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21295703
PAW double counting = 5696.73158165 -5635.27256831
entropy T*S EENTRO = 0.01796750
eigenvalues EBANDS = -568.23295794
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42838062 eV
energy without entropy = -90.44634812 energy(sigma->0) = -90.43436979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.3602164E-02 (-0.7389434E-03)
number of electron 50.0000144 magnetization
augmentation part 2.0407511 magnetization
Broyden mixing:
rms(total) = 0.13315E-01 rms(broyden)= 0.13304E-01
rms(prec ) = 0.23376E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5148
2.6109 2.6109 0.9551 1.1230 1.1230 1.0905 1.0905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.92021437
-Hartree energ DENC = -2803.77233727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27924279
PAW double counting = 5693.40868660 -5631.93555311
entropy T*S EENTRO = 0.01761859
eigenvalues EBANDS = -565.98500596
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43198278 eV
energy without entropy = -90.44960137 energy(sigma->0) = -90.43785565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2608286E-02 (-0.1723917E-03)
number of electron 50.0000144 magnetization
augmentation part 2.0391091 magnetization
Broyden mixing:
rms(total) = 0.75554E-02 rms(broyden)= 0.75540E-02
rms(prec ) = 0.14567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6489
3.3147 2.5926 2.0177 0.9264 1.0853 1.0853 1.0844 1.0844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.92021437
-Hartree energ DENC = -2804.68709438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26891083
PAW double counting = 5675.28951989 -5613.81492476
entropy T*S EENTRO = 0.01767103
eigenvalues EBANDS = -565.06403924
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43459107 eV
energy without entropy = -90.45226210 energy(sigma->0) = -90.44048141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3035170E-02 (-0.1289731E-03)
number of electron 50.0000144 magnetization
augmentation part 2.0379010 magnetization
Broyden mixing:
rms(total) = 0.59210E-02 rms(broyden)= 0.59182E-02
rms(prec ) = 0.92707E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7130
4.4093 2.4368 2.3906 1.1336 1.1336 1.0481 0.8986 0.9831 0.9831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.92021437
-Hartree energ DENC = -2806.07166248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30172049
PAW double counting = 5684.37634587 -5622.90211981
entropy T*S EENTRO = 0.01758235
eigenvalues EBANDS = -563.71485823
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43762624 eV
energy without entropy = -90.45520859 energy(sigma->0) = -90.44348702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1991637E-02 (-0.3744099E-04)
number of electron 50.0000144 magnetization
augmentation part 2.0368001 magnetization
Broyden mixing:
rms(total) = 0.46108E-02 rms(broyden)= 0.46096E-02
rms(prec ) = 0.67946E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7821
5.1904 2.6529 2.3644 1.4827 1.0692 1.0692 1.0726 1.0726 0.9234 0.9234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.92021437
-Hartree energ DENC = -2806.61439084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31773419
PAW double counting = 5690.16721610 -5628.69631695
entropy T*S EENTRO = 0.01749154
eigenvalues EBANDS = -563.18671748
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43961788 eV
energy without entropy = -90.45710941 energy(sigma->0) = -90.44544839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1505734E-02 (-0.8436331E-04)
number of electron 50.0000144 magnetization
augmentation part 2.0388440 magnetization
Broyden mixing:
rms(total) = 0.36024E-02 rms(broyden)= 0.35980E-02
rms(prec ) = 0.49678E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8840
6.0808 3.0178 2.5759 1.8487 1.0190 1.0190 1.1350 1.1350 1.0857 0.9306
0.8763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.92021437
-Hartree energ DENC = -2806.52173329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30124409
PAW double counting = 5684.45146264 -5622.97586900
entropy T*S EENTRO = 0.01743978
eigenvalues EBANDS = -563.26903339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44112361 eV
energy without entropy = -90.45856339 energy(sigma->0) = -90.44693687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.7004969E-03 (-0.1296158E-04)
number of electron 50.0000144 magnetization
augmentation part 2.0388094 magnetization
Broyden mixing:
rms(total) = 0.25733E-02 rms(broyden)= 0.25731E-02
rms(prec ) = 0.32630E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8718
6.5053 3.0683 2.4816 2.1669 1.0328 1.0328 1.1383 1.1383 0.8814 1.0236
0.9960 0.9960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.92021437
-Hartree energ DENC = -2806.57844927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30089723
PAW double counting = 5686.25954518 -5624.78417820
entropy T*S EENTRO = 0.01747134
eigenvalues EBANDS = -563.21247594
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44182411 eV
energy without entropy = -90.45929544 energy(sigma->0) = -90.44764788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2606607E-03 (-0.1055304E-04)
number of electron 50.0000144 magnetization
augmentation part 2.0384926 magnetization
Broyden mixing:
rms(total) = 0.85783E-03 rms(broyden)= 0.85581E-03
rms(prec ) = 0.11887E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9389
6.9716 3.4811 2.4687 2.4687 1.6318 1.0480 1.0480 1.1515 1.1515 1.0110
1.0110 0.8813 0.8813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.92021437
-Hartree energ DENC = -2806.54422531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29867749
PAW double counting = 5686.76607279 -5625.29052574
entropy T*S EENTRO = 0.01747668
eigenvalues EBANDS = -563.24492624
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44208477 eV
energy without entropy = -90.45956145 energy(sigma->0) = -90.44791033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 517
total energy-change (2. order) :-0.1564851E-03 (-0.2902499E-05)
number of electron 50.0000144 magnetization
augmentation part 2.0381564 magnetization
Broyden mixing:
rms(total) = 0.63021E-03 rms(broyden)= 0.62964E-03
rms(prec ) = 0.80737E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9468
7.2966 4.0805 2.6987 2.2083 1.8435 1.0328 1.0328 1.1171 1.1171 1.0849
1.0849 0.9644 0.8467 0.8467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.92021437
-Hartree energ DENC = -2806.56830323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30052181
PAW double counting = 5688.43453390 -5626.95959947
entropy T*S EENTRO = 0.01746881
eigenvalues EBANDS = -563.22222864
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44224125 eV
energy without entropy = -90.45971007 energy(sigma->0) = -90.44806419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3225206E-04 (-0.4615865E-06)
number of electron 50.0000144 magnetization
augmentation part 2.0380843 magnetization
Broyden mixing:
rms(total) = 0.76015E-03 rms(broyden)= 0.76008E-03
rms(prec ) = 0.93944E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9793
7.5573 4.1859 2.4920 2.2930 2.2930 1.6239 1.0562 1.0562 1.1689 1.1689
1.0850 1.0850 0.8923 0.8660 0.8660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.92021437
-Hartree energ DENC = -2806.57537980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30113786
PAW double counting = 5688.59207531 -5627.11729003
entropy T*S EENTRO = 0.01747433
eigenvalues EBANDS = -563.21565674
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44227350 eV
energy without entropy = -90.45974783 energy(sigma->0) = -90.44809828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 401
total energy-change (2. order) :-0.4052386E-04 (-0.8229516E-06)
number of electron 50.0000144 magnetization
augmentation part 2.0381151 magnetization
Broyden mixing:
rms(total) = 0.41527E-03 rms(broyden)= 0.41514E-03
rms(prec ) = 0.52948E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9658
7.6654 4.5649 2.7920 2.7920 2.0751 1.5676 1.0382 1.0382 1.0865 1.0865
1.0996 1.0996 0.8955 0.8955 0.8980 0.8578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.92021437
-Hartree energ DENC = -2806.55603270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30033129
PAW double counting = 5687.14854359 -5625.67377598
entropy T*S EENTRO = 0.01747200
eigenvalues EBANDS = -563.23421780
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44231403 eV
energy without entropy = -90.45978603 energy(sigma->0) = -90.44813803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5589299E-05 (-0.5824273E-06)
number of electron 50.0000144 magnetization
augmentation part 2.0381151 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.92021437
-Hartree energ DENC = -2806.54865481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29989838
PAW double counting = 5687.06215693 -5625.58722615
entropy T*S EENTRO = 0.01746553
eigenvalues EBANDS = -563.24132507
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44231962 eV
energy without entropy = -90.45978515 energy(sigma->0) = -90.44814146
--------------------------------------------------------------------------------------------------------
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 -79.6972 2 -79.6914 3 -79.6430 4 -79.6326 5 -93.1376
6 -93.1217 7 -92.9787 8 -92.8607 9 -39.6601 10 -39.6452
11 -39.6483 12 -39.6327 13 -39.6102 14 -39.5948 15 -39.7737
16 -39.7784 17 -39.9124 18 -43.9016
E-fermi : -5.8276 XC(G=0): -2.6602 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1962 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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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-16.766 20.573 0.042 0.024 -0.001 -0.053 -0.030 0.001
-0.033 0.042 -10.244 0.019 -0.041 12.654 -0.025 0.055
-0.019 0.024 0.019 -10.259 0.067 -0.025 12.674 -0.090
0.000 -0.001 -0.041 0.067 -10.343 0.055 -0.090 12.786
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-0.001 0.001 0.055 -0.090 12.786 -0.074 0.121 -15.727
total augmentation occupancy for first ion, spin component: 1
3.021 0.579 0.114 0.064 -0.001 0.046 0.026 -0.000
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0.114 0.106 2.265 -0.037 0.084 0.275 -0.025 0.057
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-0.000 -0.000 0.057 -0.092 0.410 0.016 -0.026 0.077
------------------------ 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 -26.64757 853.60059 9.96518 -21.86604 -95.71317 -592.30083
Hartree 707.72850 1308.17792 790.65390 -38.29718 -54.78782 -424.87113
E(xc) -204.03398 -203.49585 -204.25723 0.11962 -0.08509 -0.31900
Local -1256.15020 -2719.51275 -1393.58676 69.43143 146.16007 1004.57054
n-local 17.04423 16.70038 15.69093 0.36784 -0.44420 -0.20523
augment 6.91097 6.64558 8.12024 -0.63358 0.25210 0.44904
Kinetic 744.16205 727.18030 762.29943 -9.14846 4.34083 12.53227
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4529477 -3.1707851 -3.5812534 -0.0263584 -0.2772747 -0.1443457
in kB -5.5322345 -5.0801600 -5.7378030 -0.0422308 -0.4442432 -0.2312674
external PRESSURE = -5.4500658 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
-----------------------------------------------------------------------------------------------
-.262E+02 0.159E+03 0.562E+02 0.264E+02 -.173E+03 -.639E+02 -.270E+00 0.135E+02 0.778E+01 -.291E-03 -.112E-02 0.141E-03
-.486E+02 -.333E+02 0.143E+03 0.428E+02 0.277E+02 -.160E+03 0.584E+01 0.552E+01 0.172E+02 0.580E-03 0.528E-03 -.922E-03
0.122E+02 0.658E+02 -.147E+03 0.567E-01 -.702E+02 0.160E+03 -.123E+02 0.427E+01 -.136E+02 -.309E-03 -.231E-03 0.346E-03
0.999E+02 -.156E+03 0.399E+02 -.131E+03 0.160E+03 -.615E+02 0.314E+02 -.418E+01 0.216E+02 -.139E-02 0.956E-03 -.303E-03
0.104E+03 0.136E+03 0.960E+00 -.107E+03 -.139E+03 -.128E+01 0.281E+01 0.261E+01 0.362E+00 -.442E-03 -.835E-03 -.292E-04
-.156E+03 0.656E+02 0.165E+02 0.160E+03 -.666E+02 -.159E+02 -.362E+01 0.105E+01 -.564E+00 0.620E-03 -.593E-03 0.198E-03
0.886E+02 -.377E+02 -.140E+03 -.901E+02 0.393E+02 0.142E+03 0.146E+01 -.156E+01 -.229E+01 -.433E-03 0.141E-02 -.438E-03
-.234E+02 -.145E+03 0.395E+02 0.230E+02 0.148E+03 -.397E+02 0.395E+00 -.300E+01 0.255E+00 -.119E-04 0.879E-03 -.137E-03
0.678E+01 0.449E+02 -.218E+02 -.665E+01 -.477E+02 0.234E+02 -.141E+00 0.280E+01 -.152E+01 -.671E-04 -.149E-03 0.402E-04
0.443E+02 0.138E+02 0.267E+02 -.468E+02 -.136E+02 -.285E+02 0.251E+01 -.171E+00 0.188E+01 -.914E-04 -.848E-04 0.467E-04
-.317E+02 0.306E+02 0.310E+02 0.331E+02 -.325E+02 -.332E+02 -.143E+01 0.190E+01 0.216E+01 0.101E-03 -.150E-03 -.787E-04
-.419E+02 -.850E+00 -.301E+02 0.437E+02 0.150E+01 0.325E+02 -.185E+01 -.673E+00 -.242E+01 0.173E-03 -.294E-04 0.135E-03
0.487E+02 0.349E+00 -.171E+02 -.518E+02 -.692E+00 0.173E+02 0.315E+01 0.353E+00 -.277E+00 -.676E-04 0.602E-04 0.277E-06
-.897E+01 -.151E+02 -.457E+02 0.103E+02 0.159E+02 0.484E+02 -.137E+01 -.792E+00 -.270E+01 -.532E-05 0.951E-04 0.723E-04
0.279E+02 -.242E+02 0.246E+02 -.308E+02 0.251E+02 -.258E+02 0.281E+01 -.849E+00 0.118E+01 -.216E-04 0.965E-04 -.488E-04
-.297E+02 -.261E+02 0.230E+02 0.320E+02 0.274E+02 -.247E+02 -.233E+01 -.130E+01 0.162E+01 0.196E-04 0.954E-04 -.545E-04
-.164E+02 -.288E+02 -.245E+02 0.167E+02 0.297E+02 0.273E+02 -.277E+00 -.917E+00 -.279E+01 0.466E-05 0.144E-03 0.765E-04
-.692E+02 -.636E+02 -.355E+01 0.763E+02 0.677E+02 0.325E+01 -.712E+01 -.412E+01 0.255E+00 -.888E-03 -.296E-03 0.272E-04
-----------------------------------------------------------------------------------------------
-.198E+02 -.144E+02 -.281E+02 -.284E-13 0.426E-13 -.426E-13 0.198E+02 0.144E+02 0.281E+02 -.252E-02 0.777E-03 -.927E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.61734 2.60356 4.80363 -0.081898 -0.016529 0.044412
5.52851 4.78925 3.49770 0.041837 -0.076081 0.059372
3.22158 3.67858 6.86645 0.013956 -0.141633 -0.136642
2.74004 6.29419 6.18216 0.037281 0.010556 0.054015
3.27056 2.48128 5.73414 0.031301 0.091017 0.037047
5.94511 3.39583 4.26461 0.010684 0.072399 -0.017020
2.53776 5.10750 7.31804 -0.034740 0.024543 0.094411
5.40968 6.42882 3.58438 0.018398 -0.012188 0.002295
3.33577 1.17521 6.44282 -0.005549 0.027389 0.008104
2.07345 2.56665 4.84622 0.043209 0.008897 0.034363
6.61179 2.51638 3.27016 -0.002196 0.011842 0.031921
6.82897 3.72403 5.42455 -0.030603 -0.019388 -0.046000
1.06415 4.93538 7.44643 0.065218 0.009196 -0.016961
3.19652 5.49131 8.60277 -0.048907 -0.028813 -0.060195
4.09327 6.83755 3.02652 -0.004641 0.046167 -0.010586
6.52400 7.05147 2.81215 -0.022414 0.009482 0.012341
5.51005 6.88535 5.01362 -0.012778 -0.005976 -0.039009
3.59232 6.76284 6.17421 -0.018156 -0.010880 -0.051868
-----------------------------------------------------------------------------------
total drift: -0.018365 0.010460 0.014995
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4423196176 eV
energy without entropy= -90.4597851513 energy(sigma->0) = -90.44814146
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.980 0.004 4.218
2 1.234 2.973 0.005 4.212
3 1.237 2.969 0.005 4.211
4 1.246 2.942 0.011 4.199
5 0.670 0.952 0.304 1.926
6 0.670 0.956 0.308 1.934
7 0.675 0.959 0.298 1.932
8 0.687 0.976 0.204 1.868
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.152
14 0.151 0.001 0.000 0.152
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.72 1.14 26.03
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): 155.631
User time (sec): 154.351
System time (sec): 1.280
Elapsed time (sec): 155.761
Maximum memory used (kb): 889804.
Average memory used (kb): N/A
Minor page faults: 172861
Major page faults: 0
Voluntary context switches: 3014