./iterations/neb0_image09_iter112_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 01:42:12
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 0.472 0.214 0.494- 6 1.64 5 1.64
2 0.561 0.452 0.401- 8 1.64 6 1.64
3 0.327 0.354 0.676- 7 1.65 5 1.65
4 0.370 0.583 0.540- 7 1.64 8 1.65
5 0.335 0.216 0.586- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.603 0.299 0.445- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.297 0.515 0.670- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.508 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.339 0.101 0.679- 5 1.49
10 0.218 0.210 0.494- 5 1.49
11 0.659 0.232 0.325- 6 1.48
12 0.702 0.307 0.556- 6 1.49
13 0.151 0.538 0.657- 7 1.49
14 0.351 0.575 0.795- 7 1.49
15 0.323 0.882 0.415- 18 0.76
16 0.476 0.678 0.330- 8 1.48
17 0.612 0.664 0.535- 8 1.49
18 0.305 0.852 0.482- 15 0.76
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)
0.471943930 0.214368790 0.494288300
0.561436890 0.452136630 0.401175850
0.327354210 0.353518710 0.676130230
0.369705280 0.582752600 0.539736940
0.335398560 0.216201930 0.585623800
0.603404940 0.299459030 0.444700320
0.297038190 0.515095920 0.670225530
0.507629800 0.598952780 0.451027050
0.339059270 0.101155720 0.679465330
0.218051780 0.210369430 0.494078780
0.658942470 0.231835370 0.324972790
0.702070470 0.306861770 0.556167580
0.150762520 0.538289560 0.656905080
0.351437020 0.574938230 0.795055230
0.323005890 0.882057740 0.414670590
0.476317970 0.678234250 0.329950900
0.611897320 0.664113420 0.535127640
0.304629660 0.852176100 0.481756020
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)
0.47194393 0.21436879 0.49428830
0.56143689 0.45213663 0.40117585
0.32735421 0.35351871 0.67613023
0.36970528 0.58275260 0.53973694
0.33539856 0.21620193 0.58562380
0.60340494 0.29945903 0.44470032
0.29703819 0.51509592 0.67022553
0.50762980 0.59895278 0.45102705
0.33905927 0.10115572 0.67946533
0.21805178 0.21036943 0.49407878
0.65894247 0.23183537 0.32497279
0.70207047 0.30686177 0.55616758
0.15076252 0.53828956 0.65690508
0.35143702 0.57493823 0.79505523
0.32300589 0.88205774 0.41467059
0.47631797 0.67823425 0.32995090
0.61189732 0.66411342 0.53512764
0.30462966 0.85217610 0.48175602
position of ions in cartesian coordinates (Angst):
4.71943930 2.14368790 4.94288300
5.61436890 4.52136630 4.01175850
3.27354210 3.53518710 6.76130230
3.69705280 5.82752600 5.39736940
3.35398560 2.16201930 5.85623800
6.03404940 2.99459030 4.44700320
2.97038190 5.15095920 6.70225530
5.07629800 5.98952780 4.51027050
3.39059270 1.01155720 6.79465330
2.18051780 2.10369430 4.94078780
6.58942470 2.31835370 3.24972790
7.02070470 3.06861770 5.56167580
1.50762520 5.38289560 6.56905080
3.51437020 5.74938230 7.95055230
3.23005890 8.82057740 4.14670590
4.76317970 6.78234250 3.29950900
6.11897320 6.64113420 5.35127640
3.04629660 8.52176100 4.81756020
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1341
Maximum index for augmentation-charges 4066 (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 : 624
total energy-change (2. order) : 0.3747605E+03 (-0.1428148E+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 = 1078.74470959
-Hartree energ DENC = -2869.95130450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09230836
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01864343
eigenvalues EBANDS = -266.86864355
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.76053132 eV
energy without entropy = 374.74188790 energy(sigma->0) = 374.75431685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3722492E+03 (-0.3599094E+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 = 1078.74470959
-Hartree energ DENC = -2869.95130450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09230836
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00394689
eigenvalues EBANDS = -639.10315855
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.51131978 eV
energy without entropy = 2.50737289 energy(sigma->0) = 2.51000415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9921345E+02 (-0.9887781E+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 = 1078.74470959
-Hartree energ DENC = -2869.95130450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09230836
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01447066
eigenvalues EBANDS = -738.32712810
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.70212600 eV
energy without entropy = -96.71659666 energy(sigma->0) = -96.70694955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4537638E+01 (-0.4528195E+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 = 1078.74470959
-Hartree energ DENC = -2869.95130450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09230836
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01871887
eigenvalues EBANDS = -742.86901432
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.23976401 eV
energy without entropy = -101.25848287 energy(sigma->0) = -101.24600363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8936447E-01 (-0.8932628E-01)
number of electron 50.0000038 magnetization
augmentation part 2.6996397 magnetization
Broyden mixing:
rms(total) = 0.22705E+01 rms(broyden)= 0.22697E+01
rms(prec ) = 0.27735E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.74470959
-Hartree energ DENC = -2869.95130450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09230836
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01838247
eigenvalues EBANDS = -742.95804239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.32912848 eV
energy without entropy = -101.34751095 energy(sigma->0) = -101.33525597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8659461E+01 (-0.3087195E+01)
number of electron 50.0000031 magnetization
augmentation part 2.1320000 magnetization
Broyden mixing:
rms(total) = 0.11917E+01 rms(broyden)= 0.11913E+01
rms(prec ) = 0.13239E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1901
1.1901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.74470959
-Hartree energ DENC = -2971.98339956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.92262432
PAW double counting = 3159.09268996 -3097.48576937
entropy T*S EENTRO = 0.01740084
eigenvalues EBANDS = -637.61307462
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66966765 eV
energy without entropy = -92.68706848 energy(sigma->0) = -92.67546793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8668859E+00 (-0.1712802E+00)
number of electron 50.0000031 magnetization
augmentation part 2.0454122 magnetization
Broyden mixing:
rms(total) = 0.47973E+00 rms(broyden)= 0.47966E+00
rms(prec ) = 0.58369E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2761
1.1138 1.4384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.74470959
-Hartree energ DENC = -2998.48465178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10451033
PAW double counting = 4882.52856587 -4821.04906790
entropy T*S EENTRO = 0.01544954
eigenvalues EBANDS = -612.29744854
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80278170 eV
energy without entropy = -91.81823124 energy(sigma->0) = -91.80793155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3764142E+00 (-0.5427449E-01)
number of electron 50.0000031 magnetization
augmentation part 2.0644253 magnetization
Broyden mixing:
rms(total) = 0.16330E+00 rms(broyden)= 0.16328E+00
rms(prec ) = 0.22270E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
2.1952 1.1117 1.1117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.74470959
-Hartree energ DENC = -3014.14601300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40404964
PAW double counting = 5653.25067498 -5591.78246371
entropy T*S EENTRO = 0.01424336
eigenvalues EBANDS = -597.54671951
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42636745 eV
energy without entropy = -91.44061081 energy(sigma->0) = -91.43111524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8265490E-01 (-0.1312957E-01)
number of electron 50.0000031 magnetization
augmentation part 2.0666548 magnetization
Broyden mixing:
rms(total) = 0.42348E-01 rms(broyden)= 0.42327E-01
rms(prec ) = 0.85864E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5815
2.4424 1.0969 1.0969 1.6899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.74470959
-Hartree energ DENC = -3029.99122465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40878684
PAW double counting = 5956.33702817 -5894.92202566
entropy T*S EENTRO = 0.01422404
eigenvalues EBANDS = -582.57036209
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34371256 eV
energy without entropy = -91.35793660 energy(sigma->0) = -91.34845390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.8835360E-02 (-0.4579392E-02)
number of electron 50.0000031 magnetization
augmentation part 2.0559884 magnetization
Broyden mixing:
rms(total) = 0.30376E-01 rms(broyden)= 0.30364E-01
rms(prec ) = 0.53456E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6502
2.4839 2.4839 0.9538 1.1646 1.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.74470959
-Hartree energ DENC = -3039.99181631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79939267
PAW double counting = 5969.17522399 -5907.77518333
entropy T*S EENTRO = 0.01456186
eigenvalues EBANDS = -572.93691686
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33487720 eV
energy without entropy = -91.34943906 energy(sigma->0) = -91.33973115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4481051E-02 (-0.1307209E-02)
number of electron 50.0000031 magnetization
augmentation part 2.0634594 magnetization
Broyden mixing:
rms(total) = 0.14376E-01 rms(broyden)= 0.14368E-01
rms(prec ) = 0.30050E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6623
2.8146 1.9414 1.9414 0.9535 1.1615 1.1615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.74470959
-Hartree energ DENC = -3041.16578080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70213309
PAW double counting = 5887.36289757 -5825.91449904
entropy T*S EENTRO = 0.01449033
eigenvalues EBANDS = -571.71846018
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33935825 eV
energy without entropy = -91.35384858 energy(sigma->0) = -91.34418836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.2896802E-02 (-0.2955103E-03)
number of electron 50.0000031 magnetization
augmentation part 2.0636084 magnetization
Broyden mixing:
rms(total) = 0.11014E-01 rms(broyden)= 0.11013E-01
rms(prec ) = 0.19294E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7877
3.6613 2.5642 1.9895 0.9798 1.0246 1.1471 1.1471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.74470959
-Hartree energ DENC = -3044.26698489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80499006
PAW double counting = 5904.94928895 -5843.49898085
entropy T*S EENTRO = 0.01445978
eigenvalues EBANDS = -568.72488889
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34225505 eV
energy without entropy = -91.35671483 energy(sigma->0) = -91.34707498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3840231E-02 (-0.1478816E-03)
number of electron 50.0000031 magnetization
augmentation part 2.0611918 magnetization
Broyden mixing:
rms(total) = 0.44920E-02 rms(broyden)= 0.44888E-02
rms(prec ) = 0.89013E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8736
4.4113 2.5506 2.1829 1.5420 0.9585 1.0261 1.1586 1.1586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.74470959
-Hartree energ DENC = -3045.86960970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81902175
PAW double counting = 5905.33734278 -5843.88796552
entropy T*S EENTRO = 0.01450257
eigenvalues EBANDS = -567.13924794
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34609528 eV
energy without entropy = -91.36059785 energy(sigma->0) = -91.35092947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3557825E-02 (-0.6805612E-04)
number of electron 50.0000031 magnetization
augmentation part 2.0608077 magnetization
Broyden mixing:
rms(total) = 0.34604E-02 rms(broyden)= 0.34582E-02
rms(prec ) = 0.55484E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9097
5.4537 2.6343 2.3828 1.5447 0.9082 1.0568 1.0568 1.0749 1.0749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.74470959
-Hartree energ DENC = -3046.50934614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82650588
PAW double counting = 5912.60587852 -5851.15774159
entropy T*S EENTRO = 0.01453560
eigenvalues EBANDS = -566.50934616
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34965311 eV
energy without entropy = -91.36418870 energy(sigma->0) = -91.35449830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1204985E-02 (-0.1188170E-04)
number of electron 50.0000031 magnetization
augmentation part 2.0603640 magnetization
Broyden mixing:
rms(total) = 0.34591E-02 rms(broyden)= 0.34587E-02
rms(prec ) = 0.48625E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9684
6.0721 2.7619 2.3259 1.8728 1.2418 1.2418 0.9556 0.9556 1.1285 1.1285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.74470959
-Hartree energ DENC = -3046.70039800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83145909
PAW double counting = 5914.07378601 -5852.62721090
entropy T*S EENTRO = 0.01451904
eigenvalues EBANDS = -566.32287413
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35085809 eV
energy without entropy = -91.36537713 energy(sigma->0) = -91.35569777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.1396834E-02 (-0.3991771E-04)
number of electron 50.0000031 magnetization
augmentation part 2.0615276 magnetization
Broyden mixing:
rms(total) = 0.22098E-02 rms(broyden)= 0.22071E-02
rms(prec ) = 0.30471E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0172
6.9116 3.2406 2.5535 1.9671 1.1576 1.1576 1.2261 0.9580 0.9580 1.0298
1.0298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.74470959
-Hartree energ DENC = -3046.52787885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81628838
PAW double counting = 5906.23706101 -5844.78754052
entropy T*S EENTRO = 0.01448493
eigenvalues EBANDS = -566.48453066
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35225492 eV
energy without entropy = -91.36673986 energy(sigma->0) = -91.35708324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2961795E-03 (-0.6574314E-05)
number of electron 50.0000031 magnetization
augmentation part 2.0614983 magnetization
Broyden mixing:
rms(total) = 0.13343E-02 rms(broyden)= 0.13339E-02
rms(prec ) = 0.17434E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9384
6.9650 3.2731 2.5274 2.1234 1.4070 1.1402 1.1402 1.0043 1.0043 0.9248
0.9248 0.8271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.74470959
-Hartree energ DENC = -3046.54200534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81666136
PAW double counting = 5907.70067303 -5846.25183868
entropy T*S EENTRO = 0.01450304
eigenvalues EBANDS = -566.47040530
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35255110 eV
energy without entropy = -91.36705415 energy(sigma->0) = -91.35738545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 573
total energy-change (2. order) :-0.2072344E-03 (-0.3718155E-05)
number of electron 50.0000031 magnetization
augmentation part 2.0615377 magnetization
Broyden mixing:
rms(total) = 0.11469E-02 rms(broyden)= 0.11465E-02
rms(prec ) = 0.14342E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0161
7.2802 3.9939 2.4979 2.4979 1.7785 1.1470 1.1470 1.0712 1.0712 0.9255
0.9255 0.9365 0.9365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.74470959
-Hartree energ DENC = -3046.49514878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81416146
PAW double counting = 5906.60426070 -5845.15498930
entropy T*S EENTRO = 0.01450637
eigenvalues EBANDS = -566.51540958
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35275834 eV
energy without entropy = -91.36726470 energy(sigma->0) = -91.35759379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1351460E-03 (-0.1673566E-05)
number of electron 50.0000031 magnetization
augmentation part 2.0613232 magnetization
Broyden mixing:
rms(total) = 0.50837E-03 rms(broyden)= 0.50815E-03
rms(prec ) = 0.65231E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0168
7.5914 4.2921 2.7150 2.4453 1.8799 0.9956 0.9956 1.1435 1.1435 0.9456
1.0061 1.0061 1.0379 1.0379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.74470959
-Hartree energ DENC = -3046.50740493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81552339
PAW double counting = 5907.80231049 -5846.35353191
entropy T*S EENTRO = 0.01450866
eigenvalues EBANDS = -566.50415997
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35289348 eV
energy without entropy = -91.36740215 energy(sigma->0) = -91.35772970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.3519982E-04 (-0.7530080E-06)
number of electron 50.0000031 magnetization
augmentation part 2.0611710 magnetization
Broyden mixing:
rms(total) = 0.19616E-03 rms(broyden)= 0.19573E-03
rms(prec ) = 0.27616E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0530
7.7765 4.6104 2.7184 2.7184 1.9068 1.9068 0.9924 0.9924 1.1400 1.1400
1.0785 1.0785 0.9300 0.9300 0.8757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.74470959
-Hartree energ DENC = -3046.52049496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81653796
PAW double counting = 5908.26670587 -5846.81810429
entropy T*S EENTRO = 0.01450518
eigenvalues EBANDS = -566.49193923
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35292868 eV
energy without entropy = -91.36743386 energy(sigma->0) = -91.35776374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.2450031E-04 (-0.4602870E-06)
number of electron 50.0000031 magnetization
augmentation part 2.0611870 magnetization
Broyden mixing:
rms(total) = 0.20230E-03 rms(broyden)= 0.20219E-03
rms(prec ) = 0.25318E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0381
7.9279 4.9108 2.8206 2.8206 2.1563 1.8466 1.0022 1.0022 1.1501 1.1501
1.0639 1.0639 0.9119 0.9119 0.9357 0.9357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.74470959
-Hartree energ DENC = -3046.51388343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81617039
PAW double counting = 5908.21915099 -5846.77043905
entropy T*S EENTRO = 0.01450339
eigenvalues EBANDS = -566.49831626
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35295318 eV
energy without entropy = -91.36745658 energy(sigma->0) = -91.35778765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2960647E-05 (-0.7704631E-07)
number of electron 50.0000031 magnetization
augmentation part 2.0611870 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.74470959
-Hartree energ DENC = -3046.51528149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81625772
PAW double counting = 5908.24658243 -5846.79787465
entropy T*S EENTRO = 0.01450416
eigenvalues EBANDS = -566.49700510
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35295615 eV
energy without entropy = -91.36746030 energy(sigma->0) = -91.35779086
--------------------------------------------------------------------------------------------------------
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 -79.6863 2 -79.7103 3 -79.7172 4 -79.7338 5 -93.1385
6 -93.1278 7 -93.1473 8 -93.1469 9 -39.6882 10 -39.6550
11 -39.6958 12 -39.6407 13 -39.6908 14 -39.6852 15 -40.3627
16 -39.7078 17 -39.6724 18 -40.3719
E-fermi : -5.7266 XC(G=0): -2.5964 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3242 2.00000
2 -23.7970 2.00000
3 -23.7922 2.00000
4 -23.2421 2.00000
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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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0.002 -0.003 -0.037 0.065 -10.342 0.049 -0.087 12.785
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total augmentation occupancy for first ion, spin component: 1
3.014 0.575 0.145 0.069 -0.009 0.059 0.028 -0.004
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0.145 0.134 2.264 -0.029 0.073 0.278 -0.019 0.051
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-0.004 -0.002 0.051 -0.089 0.410 0.014 -0.025 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 83.77088 1247.32440 -252.35270 -69.46101 -59.79071 -731.79004
Hartree 792.89559 1697.01988 556.59480 -52.49013 -39.07770 -473.50426
E(xc) -204.62493 -204.04635 -204.71184 -0.03581 -0.10091 -0.64572
Local -1457.32718 -3504.47969 -889.43076 121.43648 95.00872 1180.36165
n-local 15.17672 14.55167 14.98909 -0.04596 0.23301 0.73373
augment 7.63304 6.97386 7.89086 0.03290 0.06888 0.79168
Kinetic 751.97030 732.71089 756.38407 0.36505 3.62852 24.01746
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9725163 -2.4122876 -3.1034262 -0.1984786 -0.0301798 -0.0354904
in kB -4.7624982 -3.8649125 -4.9722391 -0.3179979 -0.0483534 -0.0568618
external PRESSURE = -4.5332166 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
-----------------------------------------------------------------------------------------------
-.352E+02 0.188E+03 0.587E+02 0.361E+02 -.205E+03 -.670E+02 -.935E+00 0.169E+02 0.831E+01 0.918E-04 0.773E-04 0.178E-03
-.119E+03 -.415E+02 0.168E+03 0.122E+03 0.425E+02 -.186E+03 -.223E+01 -.102E+01 0.186E+02 0.157E-03 0.268E-03 -.421E-03
0.734E+02 0.551E+02 -.191E+03 -.690E+02 -.600E+02 0.210E+03 -.438E+01 0.490E+01 -.188E+02 -.378E-04 -.730E-04 0.617E-03
0.938E+02 -.157E+03 0.199E+02 -.106E+03 0.167E+03 -.286E+02 0.126E+02 -.100E+02 0.861E+01 -.168E-04 0.230E-03 0.290E-04
0.113E+03 0.141E+03 -.241E+02 -.116E+03 -.143E+03 0.241E+02 0.256E+01 0.220E+01 0.157E-01 -.546E-03 0.437E-03 0.759E-03
-.168E+03 0.781E+02 0.407E+02 0.172E+03 -.791E+02 -.406E+02 -.332E+01 0.952E+00 -.125E+00 0.387E-03 0.707E-03 -.295E-03
0.111E+03 -.894E+02 -.130E+03 -.112E+03 0.910E+02 0.133E+03 0.168E+01 -.169E+01 -.206E+01 0.196E-03 -.431E-03 0.166E-04
-.790E+02 -.153E+03 0.580E+02 0.809E+02 0.156E+03 -.586E+02 -.199E+01 -.290E+01 0.735E+00 -.356E-04 -.308E-03 -.628E-04
0.833E+01 0.404E+02 -.322E+02 -.824E+01 -.429E+02 0.342E+02 -.814E-01 0.248E+01 -.203E+01 -.502E-04 -.296E-04 0.609E-04
0.458E+02 0.165E+02 0.253E+02 -.483E+02 -.167E+02 -.272E+02 0.249E+01 0.131E+00 0.195E+01 -.591E-04 0.523E-05 0.349E-04
-.299E+02 0.255E+02 0.394E+02 0.311E+02 -.270E+02 -.420E+02 -.120E+01 0.147E+01 0.261E+01 0.463E-04 0.524E-05 -.654E-04
-.459E+02 0.725E+01 -.283E+02 0.480E+02 -.712E+01 0.307E+02 -.209E+01 -.154E+00 -.235E+01 0.573E-04 0.387E-04 0.330E-04
0.514E+02 -.148E+02 -.868E+01 -.545E+02 0.153E+02 0.838E+01 0.314E+01 -.498E+00 0.286E+00 -.842E-05 -.199E-04 0.442E-04
-.509E+01 -.247E+02 -.485E+02 0.626E+01 0.260E+02 0.511E+02 -.116E+01 -.128E+01 -.268E+01 0.796E-05 -.458E-07 0.331E-04
0.475E+01 -.127E+02 0.280E+02 -.361E+01 0.146E+02 -.322E+02 -.120E+01 -.195E+01 0.441E+01 0.247E-04 -.190E-04 0.482E-04
0.107E+01 -.323E+02 0.428E+02 -.177E+01 0.340E+02 -.455E+02 0.688E+00 -.174E+01 0.266E+01 0.178E-04 0.134E-04 -.222E-04
-.398E+02 -.321E+02 -.192E+02 0.420E+02 0.335E+02 0.209E+02 -.221E+01 -.139E+01 -.178E+01 -.232E-04 -.157E-05 -.432E-05
0.166E+02 -.274E+01 -.122E+02 -.178E+02 0.866E+00 0.164E+02 0.122E+01 0.198E+01 -.439E+01 0.447E-04 0.137E-04 -.857E-05
-----------------------------------------------------------------------------------------------
-.363E+01 -.837E+01 -.140E+02 0.000E+00 0.498E-13 -.782E-13 0.360E+01 0.834E+01 0.140E+02 0.253E-03 0.913E-03 0.973E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71944 2.14369 4.94288 0.005222 -0.019649 0.010134
5.61437 4.52137 4.01176 0.017182 -0.000551 -0.042967
3.27354 3.53519 6.76130 0.003479 -0.007305 0.024852
3.69705 5.82753 5.39737 0.102966 0.071228 -0.128504
3.35399 2.16202 5.85624 -0.008718 -0.003211 0.005149
6.03405 2.99459 4.44700 -0.006654 -0.026031 0.009883
2.97038 5.15096 6.70226 -0.043521 -0.037659 0.070659
5.07630 5.98953 4.51027 -0.075489 -0.013834 0.073699
3.39059 1.01156 6.79465 0.009823 0.002425 -0.010413
2.18052 2.10369 4.94079 -0.001560 -0.019665 -0.001477
6.58942 2.31835 3.24973 0.003245 -0.015345 -0.003704
7.02070 3.06862 5.56168 0.016008 -0.019724 0.006273
1.50763 5.38290 6.56905 -0.000778 0.006620 -0.011760
3.51437 5.74938 7.95055 0.005906 -0.008767 0.003438
3.23006 8.82058 4.14671 -0.058000 -0.031211 0.180169
4.76318 6.78234 3.29951 -0.017217 0.007380 -0.019614
6.11897 6.64113 5.35128 0.018424 0.006834 0.014014
3.04630 8.52176 4.81756 0.029680 0.108466 -0.179831
-----------------------------------------------------------------------------------
total drift: -0.034139 -0.035912 -0.004268
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3529561453 eV
energy without entropy= -91.3674603015 energy(sigma->0) = -91.35779086
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.975 0.005 4.216
2 1.236 2.976 0.005 4.217
3 1.237 2.971 0.005 4.213
4 1.236 2.975 0.005 4.216
5 0.673 0.955 0.305 1.933
6 0.672 0.958 0.307 1.937
7 0.673 0.958 0.307 1.939
8 0.673 0.957 0.305 1.934
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.156 0.001 0.000 0.157
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.73 1.24 26.14
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.577
User time (sec): 157.733
System time (sec): 0.844
Elapsed time (sec): 158.692
Maximum memory used (kb): 886332.
Average memory used (kb): N/A
Minor page faults: 172196
Major page faults: 0
Voluntary context switches: 3357