./iterations/neb0_image04_iter139_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 02:58:02
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 0.466 0.243 0.487- 6 1.65 5 1.65
2 0.529 0.494 0.411- 6 1.62 8 1.65
3 0.311 0.352 0.680- 5 1.63 7 1.64
4 0.326 0.599 0.574- 18 0.97 7 1.66
5 0.326 0.228 0.575- 10 1.49 9 1.49 3 1.63 1 1.65
6 0.586 0.345 0.441- 12 1.50 11 1.50 2 1.62 1 1.65
7 0.271 0.510 0.703- 14 1.48 13 1.49 3 1.64 4 1.66
8 0.541 0.658 0.402- 16 1.47 17 1.48 15 1.49 2 1.65
9 0.333 0.103 0.655- 5 1.49
10 0.211 0.227 0.480- 5 1.49
11 0.645 0.281 0.319- 6 1.50
12 0.688 0.353 0.550- 6 1.50
13 0.123 0.526 0.711- 7 1.49
14 0.341 0.556 0.825- 7 1.48
15 0.413 0.734 0.402- 8 1.49
16 0.598 0.687 0.270- 8 1.47
17 0.629 0.706 0.511- 8 1.48
18 0.273 0.671 0.537- 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)
0.465777390 0.242801190 0.487037660
0.528764310 0.493714570 0.410789060
0.311104510 0.352012570 0.680432010
0.326136810 0.598548000 0.573698900
0.326334230 0.228311430 0.574654680
0.586456130 0.345229260 0.440643810
0.270712570 0.509719000 0.702715820
0.540633650 0.657737520 0.401853080
0.332510130 0.102594660 0.654761520
0.210713990 0.226665660 0.480494960
0.645495950 0.280953930 0.319009660
0.688202850 0.353472980 0.550036960
0.123099340 0.525761230 0.711034550
0.340899210 0.556225150 0.824750400
0.413019440 0.734456470 0.401907350
0.597649440 0.687147630 0.270007870
0.629246250 0.705822190 0.510602550
0.273329860 0.671344470 0.536627180
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)
0.46577739 0.24280119 0.48703766
0.52876431 0.49371457 0.41078906
0.31110451 0.35201257 0.68043201
0.32613681 0.59854800 0.57369890
0.32633423 0.22831143 0.57465468
0.58645613 0.34522926 0.44064381
0.27071257 0.50971900 0.70271582
0.54063365 0.65773752 0.40185308
0.33251013 0.10259466 0.65476152
0.21071399 0.22666566 0.48049496
0.64549595 0.28095393 0.31900966
0.68820285 0.35347298 0.55003696
0.12309934 0.52576123 0.71103455
0.34089921 0.55622515 0.82475040
0.41301944 0.73445647 0.40190735
0.59764944 0.68714763 0.27000787
0.62924625 0.70582219 0.51060255
0.27332986 0.67134447 0.53662718
position of ions in cartesian coordinates (Angst):
4.65777390 2.42801190 4.87037660
5.28764310 4.93714570 4.10789060
3.11104510 3.52012570 6.80432010
3.26136810 5.98548000 5.73698900
3.26334230 2.28311430 5.74654680
5.86456130 3.45229260 4.40643810
2.70712570 5.09719000 7.02715820
5.40633650 6.57737520 4.01853080
3.32510130 1.02594660 6.54761520
2.10713990 2.26665660 4.80494960
6.45495950 2.80953930 3.19009660
6.88202850 3.53472980 5.50036960
1.23099340 5.25761230 7.11034550
3.40899210 5.56225150 8.24750400
4.13019440 7.34456470 4.01907350
5.97649440 6.87147630 2.70007870
6.29246250 7.05822190 5.10602550
2.73329860 6.71344470 5.36627180
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1344
Maximum index for augmentation-charges 4070 (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) : 0.3690407E+03 (-0.1431416E+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 = 1010.04200263
-Hartree energ DENC = -2803.27914671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09017938
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01107090
eigenvalues EBANDS = -270.52603366
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 369.04074873 eV
energy without entropy = 369.05181963 energy(sigma->0) = 369.04443903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3647493E+03 (-0.3515659E+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 = 1010.04200263
-Hartree energ DENC = -2803.27914671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09017938
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145216
eigenvalues EBANDS = -635.28790175
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.29140368 eV
energy without entropy = 4.28995153 energy(sigma->0) = 4.29091963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.9988549E+02 (-0.9956407E+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 = 1010.04200263
-Hartree energ DENC = -2803.27914671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09017938
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02030455
eigenvalues EBANDS = -735.19224120
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.59408337 eV
energy without entropy = -95.61438792 energy(sigma->0) = -95.60085155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4422140E+01 (-0.4410515E+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 = 1010.04200263
-Hartree energ DENC = -2803.27914671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09017938
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02498191
eigenvalues EBANDS = -739.61905904
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.01622385 eV
energy without entropy = -100.04120576 energy(sigma->0) = -100.02455115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8648893E-01 (-0.8644455E-01)
number of electron 50.0000051 magnetization
augmentation part 2.6745297 magnetization
Broyden mixing:
rms(total) = 0.22262E+01 rms(broyden)= 0.22252E+01
rms(prec ) = 0.27370E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1010.04200263
-Hartree energ DENC = -2803.27914671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09017938
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02447222
eigenvalues EBANDS = -739.70503828
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.10271278 eV
energy without entropy = -100.12718500 energy(sigma->0) = -100.11087018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8600520E+01 (-0.3042438E+01)
number of electron 50.0000042 magnetization
augmentation part 2.1160956 magnetization
Broyden mixing:
rms(total) = 0.11623E+01 rms(broyden)= 0.11619E+01
rms(prec ) = 0.12993E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1781
1.1781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1010.04200263
-Hartree energ DENC = -2906.50336196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.77765196
PAW double counting = 3108.20130643 -3046.61845660
entropy T*S EENTRO = 0.02777589
eigenvalues EBANDS = -633.06426233
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.50219279 eV
energy without entropy = -91.52996868 energy(sigma->0) = -91.51145142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8599980E+00 (-0.1783508E+00)
number of electron 50.0000041 magnetization
augmentation part 2.0292499 magnetization
Broyden mixing:
rms(total) = 0.48218E+00 rms(broyden)= 0.48211E+00
rms(prec ) = 0.59135E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2755
1.1329 1.4181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1010.04200263
-Hartree energ DENC = -2933.72203664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.89291176
PAW double counting = 4733.73188273 -4672.27237788
entropy T*S EENTRO = 0.02756782
eigenvalues EBANDS = -606.97729645
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.64219484 eV
energy without entropy = -90.66976266 energy(sigma->0) = -90.65138411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4029377E+00 (-0.5691564E-01)
number of electron 50.0000042 magnetization
augmentation part 2.0514442 magnetization
Broyden mixing:
rms(total) = 0.16328E+00 rms(broyden)= 0.16326E+00
rms(prec ) = 0.22878E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4631
2.1754 1.1070 1.1070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1010.04200263
-Hartree energ DENC = -2949.67000504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.16066237
PAW double counting = 5466.81667196 -5405.36494403
entropy T*S EENTRO = 0.02767964
eigenvalues EBANDS = -591.88647589
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23925717 eV
energy without entropy = -90.26693682 energy(sigma->0) = -90.24848372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9383185E-01 (-0.1320419E-01)
number of electron 50.0000041 magnetization
augmentation part 2.0546727 magnetization
Broyden mixing:
rms(total) = 0.44363E-01 rms(broyden)= 0.44341E-01
rms(prec ) = 0.91635E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4864
2.3460 1.1158 1.1158 1.3679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1010.04200263
-Hartree energ DENC = -2965.85030686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15714453
PAW double counting = 5750.95681708 -5689.55845163
entropy T*S EENTRO = 0.02691293
eigenvalues EBANDS = -576.55469519
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14542533 eV
energy without entropy = -90.17233826 energy(sigma->0) = -90.15439630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8693385E-02 (-0.4654305E-02)
number of electron 50.0000041 magnetization
augmentation part 2.0444911 magnetization
Broyden mixing:
rms(total) = 0.33881E-01 rms(broyden)= 0.33866E-01
rms(prec ) = 0.60915E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5363
2.2030 2.2030 0.9516 1.1619 1.1619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1010.04200263
-Hartree energ DENC = -2974.31951734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50823334
PAW double counting = 5785.76085701 -5724.37534580
entropy T*S EENTRO = 0.02633947
eigenvalues EBANDS = -568.41445245
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13673194 eV
energy without entropy = -90.16307142 energy(sigma->0) = -90.14551177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4252983E-02 (-0.1113762E-02)
number of electron 50.0000041 magnetization
augmentation part 2.0501950 magnetization
Broyden mixing:
rms(total) = 0.13135E-01 rms(broyden)= 0.13127E-01
rms(prec ) = 0.34704E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5378
2.6607 2.1699 1.0497 1.0807 1.1328 1.1328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1010.04200263
-Hartree energ DENC = -2976.04595100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46279054
PAW double counting = 5726.15477702 -5664.72806643
entropy T*S EENTRO = 0.02722884
eigenvalues EBANDS = -566.68891772
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14098493 eV
energy without entropy = -90.16821377 energy(sigma->0) = -90.15006121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.2114465E-02 (-0.5065386E-03)
number of electron 50.0000041 magnetization
augmentation part 2.0491878 magnetization
Broyden mixing:
rms(total) = 0.12448E-01 rms(broyden)= 0.12445E-01
rms(prec ) = 0.24630E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5478
2.6808 2.6808 0.9330 1.1754 1.1754 1.0947 1.0947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1010.04200263
-Hartree energ DENC = -2979.34477335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57682551
PAW double counting = 5737.08932449 -5675.66060995
entropy T*S EENTRO = 0.02707882
eigenvalues EBANDS = -563.50809872
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14309939 eV
energy without entropy = -90.17017821 energy(sigma->0) = -90.15212566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 826
total energy-change (2. order) :-0.4107279E-02 (-0.2961190E-03)
number of electron 50.0000041 magnetization
augmentation part 2.0479881 magnetization
Broyden mixing:
rms(total) = 0.86279E-02 rms(broyden)= 0.86239E-02
rms(prec ) = 0.15777E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6107
3.2125 2.4733 1.9607 0.9358 1.1152 1.1152 1.0362 1.0362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1010.04200263
-Hartree energ DENC = -2980.68983983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57401273
PAW double counting = 5721.23243732 -5659.79548909
entropy T*S EENTRO = 0.02624231
eigenvalues EBANDS = -562.17172393
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14720667 eV
energy without entropy = -90.17344898 energy(sigma->0) = -90.15595411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.3194788E-02 (-0.1061940E-03)
number of electron 50.0000041 magnetization
augmentation part 2.0474269 magnetization
Broyden mixing:
rms(total) = 0.67606E-02 rms(broyden)= 0.67592E-02
rms(prec ) = 0.10683E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6954
4.1895 2.5216 2.2700 1.1766 1.1766 1.0044 0.9181 1.0007 1.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1010.04200263
-Hartree energ DENC = -2981.91689041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60467176
PAW double counting = 5729.97479503 -5668.53617267
entropy T*S EENTRO = 0.02583022
eigenvalues EBANDS = -560.97978922
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15040146 eV
energy without entropy = -90.17623168 energy(sigma->0) = -90.15901153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.2068816E-02 (-0.4942266E-04)
number of electron 50.0000041 magnetization
augmentation part 2.0474254 magnetization
Broyden mixing:
rms(total) = 0.29286E-02 rms(broyden)= 0.29261E-02
rms(prec ) = 0.57893E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7790
5.0250 2.6551 2.0468 1.6888 1.1770 1.1770 0.9161 0.9932 1.0553 1.0553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1010.04200263
-Hartree energ DENC = -2982.35876784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60864569
PAW double counting = 5726.64645705 -5665.20855700
entropy T*S EENTRO = 0.02568679
eigenvalues EBANDS = -560.54308880
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15247027 eV
energy without entropy = -90.17815706 energy(sigma->0) = -90.16103254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.2074909E-02 (-0.4766568E-04)
number of electron 50.0000041 magnetization
augmentation part 2.0482763 magnetization
Broyden mixing:
rms(total) = 0.37807E-02 rms(broyden)= 0.37782E-02
rms(prec ) = 0.55121E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7825
5.5820 2.7087 2.5242 1.5816 1.0313 1.0313 1.1316 1.1316 1.1028 0.9695
0.8126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1010.04200263
-Hartree energ DENC = -2982.28605055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59422521
PAW double counting = 5724.82944966 -5663.39020900
entropy T*S EENTRO = 0.02535204
eigenvalues EBANDS = -560.60446636
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15454518 eV
energy without entropy = -90.17989722 energy(sigma->0) = -90.16299586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.4776874E-03 (-0.6739254E-05)
number of electron 50.0000041 magnetization
augmentation part 2.0479855 magnetization
Broyden mixing:
rms(total) = 0.32157E-02 rms(broyden)= 0.32142E-02
rms(prec ) = 0.48959E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6598
5.6059 2.6830 2.5546 1.5769 1.0234 1.0234 1.1246 1.1246 1.1047 0.9759
0.7057 0.4148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1010.04200263
-Hartree energ DENC = -2982.41791069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59915415
PAW double counting = 5727.11139536 -5665.67328803
entropy T*S EENTRO = 0.02484724
eigenvalues EBANDS = -560.47637471
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15502287 eV
energy without entropy = -90.17987011 energy(sigma->0) = -90.16330528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.7961636E-04 (-0.5480254E-05)
number of electron 50.0000041 magnetization
augmentation part 2.0478547 magnetization
Broyden mixing:
rms(total) = 0.23913E-02 rms(broyden)= 0.23907E-02
rms(prec ) = 0.41704E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6751
5.7643 3.0028 2.6606 1.6736 1.0229 1.0229 1.1520 1.1520 1.1821 0.9652
0.8086 0.6845 0.6845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1010.04200263
-Hartree energ DENC = -2982.42169405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59931836
PAW double counting = 5727.33926716 -5665.90119640
entropy T*S EENTRO = 0.02466642
eigenvalues EBANDS = -560.47261780
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15510249 eV
energy without entropy = -90.17976891 energy(sigma->0) = -90.16332463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 586
total energy-change (2. order) :-0.2706382E-03 (-0.3191334E-05)
number of electron 50.0000041 magnetization
augmentation part 2.0480483 magnetization
Broyden mixing:
rms(total) = 0.37023E-02 rms(broyden)= 0.37018E-02
rms(prec ) = 0.54550E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5791
5.7579 2.9903 2.6556 1.6737 1.0177 1.0177 1.1539 1.1539 1.1826 0.9630
0.8132 0.6886 0.6886 0.3501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1010.04200263
-Hartree energ DENC = -2982.41161704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59783938
PAW double counting = 5727.95737304 -5666.51951804
entropy T*S EENTRO = 0.02441850
eigenvalues EBANDS = -560.48102278
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15537312 eV
energy without entropy = -90.17979162 energy(sigma->0) = -90.16351262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1674667E-04 (-0.3622146E-06)
number of electron 50.0000041 magnetization
augmentation part 2.0480799 magnetization
Broyden mixing:
rms(total) = 0.35414E-02 rms(broyden)= 0.35414E-02
rms(prec ) = 0.52558E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5731
5.7559 2.9032 2.6879 0.9821 0.9821 1.3866 1.3866 1.0539 1.0539 1.1563
1.1563 0.9578 0.7173 0.7173 0.6996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1010.04200263
-Hartree energ DENC = -2982.41326340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59794507
PAW double counting = 5727.95490439 -5666.51698018
entropy T*S EENTRO = 0.02448474
eigenvalues EBANDS = -560.47960082
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15535638 eV
energy without entropy = -90.17984112 energy(sigma->0) = -90.16351796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.6141118E-04 (-0.1318974E-05)
number of electron 50.0000041 magnetization
augmentation part 2.0481113 magnetization
Broyden mixing:
rms(total) = 0.46933E-02 rms(broyden)= 0.46932E-02
rms(prec ) = 0.64581E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8091
5.6320 3.0407 3.0407 1.5620 2.6422 2.6422 1.0858 1.0858 1.3368 1.1489
1.1489 0.9977 0.9977 0.8784 0.8529 0.8529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1010.04200263
-Hartree energ DENC = -2982.41154685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59806413
PAW double counting = 5729.31084400 -5667.87334075
entropy T*S EENTRO = 0.02437417
eigenvalues EBANDS = -560.48096631
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15541779 eV
energy without entropy = -90.17979196 energy(sigma->0) = -90.16354251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 606
total energy-change (2. order) :-0.4340659E-03 (-0.2113461E-04)
number of electron 50.0000041 magnetization
augmentation part 2.0482192 magnetization
Broyden mixing:
rms(total) = 0.12976E-01 rms(broyden)= 0.12975E-01
rms(prec ) = 0.14800E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9402
6.3841 4.9123 2.6624 2.9681 2.4320 2.4320 1.0287 1.0287 0.9051 0.9051
1.1286 1.1286 1.1305 1.1305 0.9839 0.9112 0.9112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1010.04200263
-Hartree energ DENC = -2982.33174227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59442835
PAW double counting = 5741.11457837 -5679.67866610
entropy T*S EENTRO = 0.02381938
eigenvalues EBANDS = -560.55542342
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15585185 eV
energy without entropy = -90.17967123 energy(sigma->0) = -90.16379165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.1687418E-03 (-0.5206616E-04)
number of electron 50.0000041 magnetization
augmentation part 2.0471723 magnetization
Broyden mixing:
rms(total) = 0.15438E-01 rms(broyden)= 0.15436E-01
rms(prec ) = 0.16105E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8633
7.1323 3.3885 4.0885 2.5223 2.5223 1.8724 0.9728 0.9728 1.0334 1.0334
1.0127 1.0127 1.1767 1.0700 1.0700 0.9054 0.8771 0.8771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1010.04200263
-Hartree energ DENC = -2982.39246415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59735801
PAW double counting = 5752.84888358 -5691.41339733
entropy T*S EENTRO = 0.02511711
eigenvalues EBANDS = -560.49867164
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15602060 eV
energy without entropy = -90.18113771 energy(sigma->0) = -90.16439297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) : 0.1024055E-04 (-0.7927770E-05)
number of electron 50.0000041 magnetization
augmentation part 2.0470691 magnetization
Broyden mixing:
rms(total) = 0.13264E-01 rms(broyden)= 0.13263E-01
rms(prec ) = 0.13816E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7701
7.1579 3.5464 3.9455 2.5183 2.5183 1.8340 1.0397 1.0397 0.8858 0.8858
1.2051 1.0780 1.0780 0.9950 0.9950 0.8964 0.8411 0.8411 0.3309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1010.04200263
-Hartree energ DENC = -2982.39320199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59636612
PAW double counting = 5747.75219987 -5686.31584305
entropy T*S EENTRO = 0.02573993
eigenvalues EBANDS = -560.49842506
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15601036 eV
energy without entropy = -90.18175029 energy(sigma->0) = -90.16459033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.1324298E-05 (-0.2633554E-05)
number of electron 50.0000041 magnetization
augmentation part 2.0470691 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1010.04200263
-Hartree energ DENC = -2982.39532375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59638177
PAW double counting = 5746.58262300 -5685.14616481
entropy T*S EENTRO = 0.02583463
eigenvalues EBANDS = -560.49651634
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15601168 eV
energy without entropy = -90.18184631 energy(sigma->0) = -90.16462322
--------------------------------------------------------------------------------------------------------
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 -79.5659 2 -79.6356 3 -79.6495 4 -79.6266 5 -93.1069
6 -93.0718 7 -92.9683 8 -92.6108 9 -39.6512 10 -39.6405
11 -39.5857 12 -39.5923 13 -39.5451 14 -39.4667 15 -39.6225
16 -39.4546 17 -39.6439 18 -43.9840
E-fermi : -5.7008 XC(G=0): -2.6141 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2309 2.00000
2 -23.9004 2.00000
3 -23.6869 2.00000
4 -23.2539 2.00000
5 -14.0646 2.00000
6 -13.3768 2.00000
7 -12.6149 2.00000
8 -11.4747 2.00000
9 -10.4758 2.00000
10 -9.9472 2.00000
11 -9.3711 2.00000
12 -9.2413 2.00000
13 -8.9210 2.00000
14 -8.8670 2.00000
15 -8.3382 2.00000
16 -8.0820 2.00000
17 -7.8734 2.00000
18 -7.3214 2.00000
19 -7.1815 2.00000
20 -6.9139 2.00000
21 -6.7328 2.00000
22 -6.3512 2.00004
23 -6.1799 2.00365
24 -5.9880 2.06079
25 -5.8448 1.93319
26 -0.0387 0.00000
27 0.2453 0.00000
28 0.5096 0.00000
29 0.6399 0.00000
30 0.9015 0.00000
31 1.2139 0.00000
32 1.3593 0.00000
33 1.5340 0.00000
34 1.6216 0.00000
35 1.7591 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2315 2.00000
2 -23.9008 2.00000
3 -23.6875 2.00000
4 -23.2543 2.00000
5 -14.0648 2.00000
6 -13.3770 2.00000
7 -12.6153 2.00000
8 -11.4754 2.00000
9 -10.4748 2.00000
10 -9.9481 2.00000
11 -9.3738 2.00000
12 -9.2412 2.00000
13 -8.9206 2.00000
14 -8.8664 2.00000
15 -8.3389 2.00000
16 -8.0828 2.00000
17 -7.8742 2.00000
18 -7.3218 2.00000
19 -7.1820 2.00000
20 -6.9162 2.00000
21 -6.7335 2.00000
22 -6.3527 2.00004
23 -6.1813 2.00354
24 -5.9850 2.06195
25 -5.8489 1.94639
26 0.1353 0.00000
27 0.2921 0.00000
28 0.5015 0.00000
29 0.6299 0.00000
30 0.7912 0.00000
31 0.9995 0.00000
32 1.3001 0.00000
33 1.4117 0.00000
34 1.6274 0.00000
35 1.6999 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2313 2.00000
2 -23.9008 2.00000
3 -23.6874 2.00000
4 -23.2545 2.00000
5 -14.0641 2.00000
6 -13.3770 2.00000
7 -12.6173 2.00000
8 -11.4754 2.00000
9 -10.4706 2.00000
10 -9.9494 2.00000
11 -9.3733 2.00000
12 -9.2472 2.00000
13 -8.9204 2.00000
14 -8.8627 2.00000
15 -8.3397 2.00000
16 -8.0850 2.00000
17 -7.8763 2.00000
18 -7.3209 2.00000
19 -7.1800 2.00000
20 -6.9146 2.00000
21 -6.7314 2.00000
22 -6.3456 2.00005
23 -6.1869 2.00314
24 -5.9902 2.05989
25 -5.8421 1.92432
26 0.0041 0.00000
27 0.3028 0.00000
28 0.4462 0.00000
29 0.6932 0.00000
30 0.9749 0.00000
31 1.0688 0.00000
32 1.1809 0.00000
33 1.5763 0.00000
34 1.6234 0.00000
35 1.7255 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2316 2.00000
2 -23.9007 2.00000
3 -23.6875 2.00000
4 -23.2544 2.00000
5 -14.0648 2.00000
6 -13.3769 2.00000
7 -12.6154 2.00000
8 -11.4754 2.00000
9 -10.4757 2.00000
10 -9.9478 2.00000
11 -9.3718 2.00000
12 -9.2417 2.00000
13 -8.9217 2.00000
14 -8.8671 2.00000
15 -8.3378 2.00000
16 -8.0840 2.00000
17 -7.8739 2.00000
18 -7.3215 2.00000
19 -7.1827 2.00000
20 -6.9149 2.00000
21 -6.7330 2.00000
22 -6.3510 2.00004
23 -6.1806 2.00359
24 -5.9892 2.06030
25 -5.8461 1.93754
26 0.0327 0.00000
27 0.2550 0.00000
28 0.5175 0.00000
29 0.6661 0.00000
30 0.7765 0.00000
31 1.2368 0.00000
32 1.3059 0.00000
33 1.4627 0.00000
34 1.5849 0.00000
35 1.7468 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2313 2.00000
2 -23.9008 2.00000
3 -23.6875 2.00000
4 -23.2543 2.00000
5 -14.0641 2.00000
6 -13.3770 2.00000
7 -12.6173 2.00000
8 -11.4756 2.00000
9 -10.4692 2.00000
10 -9.9498 2.00000
11 -9.3755 2.00000
12 -9.2465 2.00000
13 -8.9197 2.00000
14 -8.8617 2.00000
15 -8.3397 2.00000
16 -8.0852 2.00000
17 -7.8765 2.00000
18 -7.3205 2.00000
19 -7.1797 2.00000
20 -6.9164 2.00000
21 -6.7314 2.00000
22 -6.3465 2.00005
23 -6.1875 2.00310
24 -5.9865 2.06137
25 -5.8454 1.93515
26 0.1605 0.00000
27 0.3193 0.00000
28 0.5707 0.00000
29 0.5836 0.00000
30 0.8276 0.00000
31 1.1033 0.00000
32 1.1851 0.00000
33 1.3775 0.00000
34 1.4892 0.00000
35 1.6950 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2313 2.00000
2 -23.9008 2.00000
3 -23.6875 2.00000
4 -23.2544 2.00000
5 -14.0641 2.00000
6 -13.3769 2.00000
7 -12.6173 2.00000
8 -11.4753 2.00000
9 -10.4702 2.00000
10 -9.9494 2.00000
11 -9.3734 2.00000
12 -9.2472 2.00000
13 -8.9209 2.00000
14 -8.8624 2.00000
15 -8.3386 2.00000
16 -8.0864 2.00000
17 -7.8763 2.00000
18 -7.3205 2.00000
19 -7.1801 2.00000
20 -6.9149 2.00000
21 -6.7309 2.00000
22 -6.3447 2.00005
23 -6.1871 2.00313
24 -5.9905 2.05973
25 -5.8427 1.92629
26 0.0311 0.00000
27 0.2895 0.00000
28 0.5461 0.00000
29 0.6995 0.00000
30 0.9121 0.00000
31 1.0730 0.00000
32 1.3015 0.00000
33 1.4699 0.00000
34 1.5304 0.00000
35 1.5716 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2314 2.00000
2 -23.9008 2.00000
3 -23.6874 2.00000
4 -23.2544 2.00000
5 -14.0648 2.00000
6 -13.3770 2.00000
7 -12.6154 2.00000
8 -11.4755 2.00000
9 -10.4743 2.00000
10 -9.9481 2.00000
11 -9.3737 2.00000
12 -9.2411 2.00000
13 -8.9211 2.00000
14 -8.8662 2.00000
15 -8.3380 2.00000
16 -8.0841 2.00000
17 -7.8741 2.00000
18 -7.3213 2.00000
19 -7.1825 2.00000
20 -6.9164 2.00000
21 -6.7330 2.00000
22 -6.3515 2.00004
23 -6.1810 2.00356
24 -5.9857 2.06169
25 -5.8493 1.94777
26 0.1402 0.00000
27 0.3273 0.00000
28 0.5468 0.00000
29 0.6846 0.00000
30 0.8054 0.00000
31 1.0385 0.00000
32 1.2628 0.00000
33 1.4095 0.00000
34 1.5306 0.00000
35 1.5939 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2310 2.00000
2 -23.9003 2.00000
3 -23.6871 2.00000
4 -23.2540 2.00000
5 -14.0640 2.00000
6 -13.3767 2.00000
7 -12.6171 2.00000
8 -11.4751 2.00000
9 -10.4686 2.00000
10 -9.9496 2.00000
11 -9.3752 2.00000
12 -9.2462 2.00000
13 -8.9198 2.00000
14 -8.8612 2.00000
15 -8.3384 2.00000
16 -8.0861 2.00000
17 -7.8760 2.00000
18 -7.3195 2.00000
19 -7.1793 2.00000
20 -6.9159 2.00000
21 -6.7305 2.00000
22 -6.3449 2.00005
23 -6.1870 2.00313
24 -5.9867 2.06130
25 -5.8453 1.93511
26 0.1604 0.00000
27 0.3186 0.00000
28 0.6066 0.00000
29 0.6156 0.00000
30 0.9147 0.00000
31 1.1589 0.00000
32 1.2498 0.00000
33 1.3600 0.00000
34 1.4393 0.00000
35 1.6515 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.660 -16.736 -0.041 -0.020 0.009 0.052 0.025 -0.011
-16.736 20.535 0.053 0.025 -0.011 -0.066 -0.031 0.014
-0.041 0.053 -10.235 0.020 -0.048 12.640 -0.027 0.065
-0.020 0.025 0.020 -10.229 0.058 -0.027 12.632 -0.078
0.009 -0.011 -0.048 0.058 -10.310 0.065 -0.078 12.741
0.052 -0.066 12.640 -0.027 0.065 -15.529 0.036 -0.087
0.025 -0.031 -0.027 12.632 -0.078 0.036 -15.518 0.105
-0.011 0.014 0.065 -0.078 12.741 -0.087 0.105 -15.664
total augmentation occupancy for first ion, spin component: 1
2.999 0.567 0.143 0.065 -0.028 0.058 0.027 -0.012
0.567 0.137 0.135 0.063 -0.029 0.026 0.012 -0.005
0.143 0.135 2.282 -0.038 0.092 0.292 -0.028 0.066
0.065 0.063 -0.038 2.276 -0.118 -0.027 0.284 -0.082
-0.028 -0.029 0.092 -0.118 2.429 0.066 -0.082 0.395
0.058 0.026 0.292 -0.027 0.066 0.042 -0.008 0.019
0.027 0.012 -0.028 0.284 -0.082 -0.008 0.041 -0.023
-0.012 -0.005 0.066 -0.082 0.395 0.019 -0.023 0.072
------------------------ 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 25.84236 1168.12085 -183.92333 -28.84870 -136.33371 -666.25301
Hartree 787.30035 1556.48849 638.39017 -11.72512 -75.69995 -487.92631
E(xc) -204.40301 -203.56602 -204.56757 -0.05972 -0.25330 -0.43023
Local -1399.82227 -3270.15284 -1047.94966 32.25130 201.25492 1144.88134
n-local 15.27080 16.97675 16.30961 -1.17729 0.11217 1.48990
augment 7.79619 6.09627 7.98287 0.68346 0.59369 0.12311
Kinetic 757.77521 715.21135 764.57221 9.02073 10.30793 7.10849
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7073298 -3.2921055 -1.6526362 0.1446606 -0.0182522 -1.0067194
in kB -4.3376225 -5.2745368 -2.6478162 0.2317719 -0.0292432 -1.6129431
external PRESSURE = -4.0866585 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
-----------------------------------------------------------------------------------------------
-.490E+02 0.185E+03 0.669E+02 0.526E+02 -.201E+03 -.749E+02 -.382E+01 0.170E+02 0.815E+01 -.100E-01 -.143E-01 -.641E-02
-.540E+02 -.441E+02 0.119E+03 0.400E+02 0.425E+02 -.123E+03 0.139E+02 0.168E+01 0.388E+01 -.257E-01 0.178E-01 -.102E-01
0.630E+02 0.774E+02 -.174E+03 -.577E+02 -.838E+02 0.191E+03 -.534E+01 0.660E+01 -.168E+02 -.174E-01 0.515E-01 0.324E-01
0.417E+02 -.135E+03 0.658E+01 -.996E+01 0.123E+03 -.159E+02 -.319E+02 0.125E+02 0.948E+01 -.353E-01 -.416E-03 0.412E-01
0.103E+03 0.151E+03 0.424E+00 -.106E+03 -.153E+03 -.489E+00 0.286E+01 0.189E+01 -.150E+00 0.759E-02 0.130E-01 0.161E-02
-.167E+03 0.646E+02 0.448E+02 0.170E+03 -.653E+02 -.448E+02 -.356E+01 0.172E+00 0.110E+00 -.171E-01 -.109E-01 0.328E-02
0.980E+02 -.672E+02 -.145E+03 -.100E+03 0.698E+02 0.147E+03 0.197E+01 -.246E+01 -.233E+01 -.562E-02 -.131E-04 0.365E-02
-.539E+02 -.148E+03 0.523E+02 0.561E+02 0.152E+03 -.543E+02 -.238E+01 -.453E+01 0.210E+01 -.571E-02 0.482E-02 -.612E-03
0.693E+01 0.437E+02 -.251E+02 -.675E+01 -.463E+02 0.267E+02 -.131E+00 0.265E+01 -.171E+01 0.371E-04 -.294E-02 0.222E-02
0.439E+02 0.171E+02 0.281E+02 -.463E+02 -.172E+02 -.301E+02 0.243E+01 0.367E-01 0.199E+01 -.194E-02 0.785E-03 -.176E-02
-.304E+02 0.231E+02 0.397E+02 0.315E+02 -.242E+02 -.422E+02 -.122E+01 0.138E+01 0.252E+01 0.128E-02 -.389E-02 -.567E-02
-.459E+02 0.557E+01 -.272E+02 0.479E+02 -.540E+01 0.294E+02 -.211E+01 -.161E+00 -.227E+01 0.479E-02 -.127E-03 0.627E-02
0.495E+02 -.105E+02 -.162E+02 -.527E+02 0.108E+02 0.164E+02 0.313E+01 -.337E+00 -.175E+00 0.790E-02 -.894E-04 0.554E-03
-.103E+02 -.197E+02 -.480E+02 0.118E+02 0.207E+02 0.508E+02 -.154E+01 -.103E+01 -.263E+01 -.507E-02 -.199E-02 -.574E-02
0.197E+02 -.374E+02 0.191E+02 -.223E+02 0.389E+02 -.192E+02 0.258E+01 -.163E+01 0.326E-01 -.368E-02 0.189E-02 0.280E-03
-.202E+02 -.208E+02 0.396E+02 0.218E+02 0.216E+02 -.429E+02 -.120E+01 -.649E+00 0.291E+01 0.852E-03 0.118E-02 -.394E-02
-.334E+02 -.275E+02 -.215E+02 0.353E+02 0.286E+02 0.239E+02 -.188E+01 -.102E+01 -.231E+01 0.174E-02 0.191E-02 0.342E-02
0.618E+02 -.823E+02 0.350E+02 -.661E+02 0.883E+02 -.382E+02 0.427E+01 -.621E+01 0.331E+01 0.160E-02 -.529E-02 0.499E-02
-----------------------------------------------------------------------------------------------
0.240E+02 -.260E+02 -.614E+01 -.568E-13 -.853E-13 -.711E-14 -.239E+02 0.259E+02 0.607E+01 -.102E+00 0.530E-01 0.655E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65777 2.42801 4.87038 -0.197125 0.067824 0.159433
5.28764 4.93715 4.10789 -0.099209 0.081296 -0.253727
3.11105 3.52013 6.80432 -0.047640 0.241491 0.126182
3.26137 5.98548 5.73699 -0.190140 0.021501 0.217405
3.26334 2.28311 5.74655 0.275568 -0.099062 -0.212981
5.86456 3.45229 4.40644 0.053382 -0.554349 0.112954
2.70713 5.09719 7.02716 -0.036192 0.158725 -0.035071
5.40634 6.57738 4.01853 -0.112275 0.010806 0.034900
3.32510 1.02595 6.54762 0.042637 0.060695 -0.092420
2.10714 2.26666 4.80495 0.027720 -0.001873 -0.015510
6.45496 2.80954 3.19010 -0.047132 0.214453 0.044228
6.88203 3.53473 5.50037 -0.043383 0.011403 -0.027690
1.23099 5.25761 7.11035 -0.073528 -0.045591 0.073431
3.40899 5.56225 8.24750 -0.023571 -0.085623 0.093556
4.13019 7.34456 4.01907 0.016320 -0.068883 -0.072970
5.97649 6.87148 2.70008 0.402766 0.109151 -0.410742
6.29246 7.05822 5.10603 0.050424 0.101724 0.110508
2.73330 6.71344 5.36627 0.001379 -0.223690 0.148514
-----------------------------------------------------------------------------------
total drift: 0.017621 -0.013574 -0.004300
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1560116806 eV
energy without entropy= -90.1818463098 energy(sigma->0) = -90.16462322
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.965 0.005 4.206
2 1.232 2.987 0.005 4.223
3 1.235 2.978 0.005 4.218
4 1.244 2.954 0.010 4.207
5 0.671 0.954 0.305 1.930
6 0.668 0.957 0.314 1.939
7 0.674 0.960 0.298 1.932
8 0.686 0.980 0.210 1.876
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.153
11 0.151 0.001 0.000 0.151
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.154
15 0.153 0.001 0.000 0.154
16 0.155 0.001 0.000 0.156
17 0.152 0.001 0.000 0.152
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 162.841
User time (sec): 161.909
System time (sec): 0.932
Elapsed time (sec): 162.991
Maximum memory used (kb): 893604.
Average memory used (kb): N/A
Minor page faults: 158164
Major page faults: 0
Voluntary context switches: 3753