./iterations/neb0_image02_iter1_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 2024.09.29 20:29:35
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 0.468 0.242 0.474- 5 1.64 6 1.64
2 0.566 0.471 0.369- 8 1.63 6 1.64
3 0.330 0.378 0.660- 7 1.59 5 1.64
4 0.284 0.635 0.627- 18 1.12 7 1.59
5 0.328 0.248 0.560- 9 1.48 10 1.48 3 1.64 1 1.64
6 0.603 0.325 0.433- 11 1.48 12 1.48 2 1.64 1 1.64
7 0.269 0.510 0.723- 13 1.46 14 1.47 4 1.59 3 1.59
8 0.528 0.629 0.379- 16 1.40 17 1.44 2 1.63
9 0.319 0.126 0.643- 5 1.48
10 0.215 0.259 0.465- 5 1.48
11 0.674 0.246 0.330- 6 1.48
12 0.687 0.346 0.554- 6 1.48
13 0.124 0.492 0.739- 7 1.46
14 0.342 0.535 0.848- 7 1.47
15 0.376 0.714 0.339-
16 0.597 0.700 0.280- 8 1.40
17 0.564 0.687 0.507- 8 1.44
18 0.337 0.731 0.600- 4 1.12
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)
0.467811720 0.241739560 0.474395160
0.565721360 0.470691570 0.369027780
0.329721570 0.377802670 0.659860130
0.284119690 0.635062790 0.626500540
0.328032790 0.248060890 0.560152610
0.603200000 0.325036150 0.433404530
0.268605790 0.510181500 0.722929420
0.528465650 0.628991760 0.379477290
0.319355110 0.125540860 0.642779600
0.214547470 0.258908250 0.465217330
0.673606870 0.246449540 0.329847300
0.686697760 0.345581550 0.554407470
0.124333030 0.491846260 0.738934930
0.341703510 0.534938870 0.848405200
0.376300470 0.713839950 0.339085150
0.596998080 0.699949200 0.280148270
0.564202400 0.687209990 0.506658250
0.336662870 0.730686620 0.599827040
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)
0.46781172 0.24173956 0.47439516
0.56572136 0.47069157 0.36902778
0.32972157 0.37780267 0.65986013
0.28411969 0.63506279 0.62650054
0.32803279 0.24806089 0.56015261
0.60320000 0.32503615 0.43340453
0.26860579 0.51018150 0.72292942
0.52846565 0.62899176 0.37947729
0.31935511 0.12554086 0.64277960
0.21454747 0.25890825 0.46521733
0.67360687 0.24644954 0.32984730
0.68669776 0.34558155 0.55440747
0.12433303 0.49184626 0.73893493
0.34170351 0.53493887 0.84840520
0.37630047 0.71383995 0.33908515
0.59699808 0.69994920 0.28014827
0.56420240 0.68720999 0.50665825
0.33666287 0.73068662 0.59982704
position of ions in cartesian coordinates (Angst):
4.67811720 2.41739560 4.74395160
5.65721360 4.70691570 3.69027780
3.29721570 3.77802670 6.59860130
2.84119690 6.35062790 6.26500540
3.28032790 2.48060890 5.60152610
6.03200000 3.25036150 4.33404530
2.68605790 5.10181500 7.22929420
5.28465650 6.28991760 3.79477290
3.19355110 1.25540860 6.42779600
2.14547470 2.58908250 4.65217330
6.73606870 2.46449540 3.29847300
6.86697760 3.45581550 5.54407470
1.24333030 4.91846260 7.38934930
3.41703510 5.34938870 8.48405200
3.76300470 7.13839950 3.39085150
5.96998080 6.99949200 2.80148270
5.64202400 6.87209990 5.06658250
3.36662870 7.30686620 5.99827040
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3683230E+03 (-0.1429432E+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 = 887.39126454
-Hartree energ DENC = -2680.57805470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84191725
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01597057
eigenvalues EBANDS = -271.07293982
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.32297583 eV
energy without entropy = 368.30700526 energy(sigma->0) = 368.31765231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3634063E+03 (-0.3506374E+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 = 887.39126454
-Hartree energ DENC = -2680.57805470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84191725
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00304518
eigenvalues EBANDS = -634.46633137
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.91665889 eV
energy without entropy = 4.91361372 energy(sigma->0) = 4.91564384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9921133E+02 (-0.9886263E+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 = 887.39126454
-Hartree energ DENC = -2680.57805470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84191725
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01178548
eigenvalues EBANDS = -733.68640173
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.29467116 eV
energy without entropy = -94.30645664 energy(sigma->0) = -94.29859965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4532583E+01 (-0.4520308E+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 = 887.39126454
-Hartree energ DENC = -2680.57805470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84191725
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -738.21879531
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.82725436 eV
energy without entropy = -98.83885022 energy(sigma->0) = -98.83111965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9559063E-01 (-0.9555010E-01)
number of electron 50.0000020 magnetization
augmentation part 2.6813292 magnetization
Broyden mixing:
rms(total) = 0.22799E+01 rms(broyden)= 0.22789E+01
rms(prec ) = 0.27902E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.39126454
-Hartree energ DENC = -2680.57805470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84191725
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -738.31438593
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.92284499 eV
energy without entropy = -98.93444085 energy(sigma->0) = -98.92671028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8876349E+01 (-0.3093869E+01)
number of electron 50.0000020 magnetization
augmentation part 2.1210405 magnetization
Broyden mixing:
rms(total) = 0.11914E+01 rms(broyden)= 0.11910E+01
rms(prec ) = 0.13268E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1856
1.1856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.39126454
-Hartree energ DENC = -2783.83391473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.58145718
PAW double counting = 3181.15175046 -3119.61671278
entropy T*S EENTRO = 0.02565986
eigenvalues EBANDS = -631.38115149
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.04649577 eV
energy without entropy = -90.07215563 energy(sigma->0) = -90.05504906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8928203E+00 (-0.1758342E+00)
number of electron 50.0000019 magnetization
augmentation part 2.0285532 magnetization
Broyden mixing:
rms(total) = 0.49079E+00 rms(broyden)= 0.49069E+00
rms(prec ) = 0.59657E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2771
1.1367 1.4175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.39126454
-Hartree energ DENC = -2809.95535923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.66108778
PAW double counting = 4908.35058458 -4846.96851208
entropy T*S EENTRO = 0.02615118
eigenvalues EBANDS = -606.29404345
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.15367548 eV
energy without entropy = -89.17982667 energy(sigma->0) = -89.16239255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3710331E+00 (-0.6496014E-01)
number of electron 50.0000020 magnetization
augmentation part 2.0622182 magnetization
Broyden mixing:
rms(total) = 0.17850E+00 rms(broyden)= 0.17845E+00
rms(prec ) = 0.24596E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4041
2.0809 1.0657 1.0657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.39126454
-Hartree energ DENC = -2823.50958068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.84086223
PAW double counting = 5684.47803005 -5623.10354383
entropy T*S EENTRO = 0.02602282
eigenvalues EBANDS = -593.54084874
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.78264242 eV
energy without entropy = -88.80866524 energy(sigma->0) = -88.79131669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.7226679E-01 (-0.1350280E-01)
number of electron 50.0000020 magnetization
augmentation part 2.0556890 magnetization
Broyden mixing:
rms(total) = 0.64227E-01 rms(broyden)= 0.64174E-01
rms(prec ) = 0.10999E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3054
2.2566 1.1002 1.1002 0.7648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.39126454
-Hartree energ DENC = -2837.65541583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.73124060
PAW double counting = 5986.56270864 -5925.25738028
entropy T*S EENTRO = 0.02243285
eigenvalues EBANDS = -580.14037733
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.71037563 eV
energy without entropy = -88.73280848 energy(sigma->0) = -88.71785324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.1500991E-01 (-0.2605010E-02)
number of electron 50.0000020 magnetization
augmentation part 2.0499793 magnetization
Broyden mixing:
rms(total) = 0.48982E-01 rms(broyden)= 0.48962E-01
rms(prec ) = 0.88318E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3461
2.2148 1.6062 0.9323 0.9885 0.9885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.39126454
-Hartree energ DENC = -2843.34140007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03108456
PAW double counting = 6055.75035888 -5994.45896418
entropy T*S EENTRO = 0.02616162
eigenvalues EBANDS = -574.72902226
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.69536572 eV
energy without entropy = -88.72152734 energy(sigma->0) = -88.70408626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.9617559E-02 (-0.3532201E-02)
number of electron 50.0000020 magnetization
augmentation part 2.0601420 magnetization
Broyden mixing:
rms(total) = 0.61283E-01 rms(broyden)= 0.61165E-01
rms(prec ) = 0.10300E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3366
2.2567 2.2567 1.0593 1.0593 0.6937 0.6937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.39126454
-Hartree energ DENC = -2846.67539015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.11282525
PAW double counting = 6024.58618072 -5963.26930943
entropy T*S EENTRO = 0.02558395
eigenvalues EBANDS = -571.51128935
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.70498328 eV
energy without entropy = -88.73056723 energy(sigma->0) = -88.71351126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) : 0.7089751E-02 (-0.1105199E-02)
number of electron 50.0000020 magnetization
augmentation part 2.0560346 magnetization
Broyden mixing:
rms(total) = 0.49624E-01 rms(broyden)= 0.49620E-01
rms(prec ) = 0.81262E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3863
2.4775 2.4775 1.0958 1.0958 0.9140 0.8218 0.8218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.39126454
-Hartree energ DENC = -2849.39448514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20980292
PAW double counting = 6033.46797268 -5972.15118535
entropy T*S EENTRO = 0.02504890
eigenvalues EBANDS = -568.88146328
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.69789353 eV
energy without entropy = -88.72294243 energy(sigma->0) = -88.70624316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.7592997E-04 (-0.1470030E-02)
number of electron 50.0000020 magnetization
augmentation part 2.0535826 magnetization
Broyden mixing:
rms(total) = 0.17158E-01 rms(broyden)= 0.16943E-01
rms(prec ) = 0.29446E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3436
2.4889 2.4889 1.1049 1.1049 0.9145 0.9145 0.8660 0.8660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.39126454
-Hartree energ DENC = -2851.00027888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21983687
PAW double counting = 6010.67630730 -5949.34337280
entropy T*S EENTRO = 0.02432903
eigenvalues EBANDS = -567.30120672
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.69796946 eV
energy without entropy = -88.72229849 energy(sigma->0) = -88.70607913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2411526E-02 (-0.4084252E-03)
number of electron 50.0000020 magnetization
augmentation part 2.0524575 magnetization
Broyden mixing:
rms(total) = 0.15512E-01 rms(broyden)= 0.15506E-01
rms(prec ) = 0.24356E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3714
2.7225 2.6199 1.2285 1.2285 0.9179 0.9837 0.9837 0.8288 0.8288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.39126454
-Hartree energ DENC = -2851.93885845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24906177
PAW double counting = 6021.21400747 -5959.88365276
entropy T*S EENTRO = 0.02408821
eigenvalues EBANDS = -566.39144296
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.70038098 eV
energy without entropy = -88.72446919 energy(sigma->0) = -88.70841039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 684
total energy-change (2. order) :-0.3019088E-02 (-0.1171128E-03)
number of electron 50.0000020 magnetization
augmentation part 2.0496872 magnetization
Broyden mixing:
rms(total) = 0.24105E-01 rms(broyden)= 0.24090E-01
rms(prec ) = 0.40510E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4077
3.2046 2.6631 1.6461 0.9187 0.9187 1.0809 1.0809 0.8743 0.8743 0.8152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.39126454
-Hartree energ DENC = -2853.03157617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27130460
PAW double counting = 6017.83539113 -5956.50351227
entropy T*S EENTRO = 0.02524565
eigenvalues EBANDS = -565.32666874
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.70340007 eV
energy without entropy = -88.72864572 energy(sigma->0) = -88.71181529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 770
total energy-change (2. order) :-0.7115802E-03 (-0.6009366E-04)
number of electron 50.0000020 magnetization
augmentation part 2.0512552 magnetization
Broyden mixing:
rms(total) = 0.77690E-02 rms(broyden)= 0.77369E-02
rms(prec ) = 0.12650E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4622
3.7603 2.6499 2.1360 0.9612 0.9612 1.1085 1.1085 0.8603 0.8603 0.9188
0.7591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.39126454
-Hartree energ DENC = -2853.47921003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27157106
PAW double counting = 6013.43166197 -5952.09709864
entropy T*S EENTRO = 0.02402613
eigenvalues EBANDS = -564.88147788
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.70411165 eV
energy without entropy = -88.72813778 energy(sigma->0) = -88.71212036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1715679E-02 (-0.1006549E-03)
number of electron 50.0000020 magnetization
augmentation part 2.0522452 magnetization
Broyden mixing:
rms(total) = 0.62382E-02 rms(broyden)= 0.61963E-02
rms(prec ) = 0.10107E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5089
4.6217 2.5408 2.3224 1.1502 1.1502 1.0546 1.0546 0.8802 0.8802 0.9540
0.7489 0.7489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.39126454
-Hartree energ DENC = -2853.79117419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27562652
PAW double counting = 6013.27025231 -5951.93633886
entropy T*S EENTRO = 0.02372405
eigenvalues EBANDS = -564.57433291
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.70582733 eV
energy without entropy = -88.72955138 energy(sigma->0) = -88.71373535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.8204323E-03 (-0.1127558E-04)
number of electron 50.0000020 magnetization
augmentation part 2.0519344 magnetization
Broyden mixing:
rms(total) = 0.25117E-02 rms(broyden)= 0.25109E-02
rms(prec ) = 0.41573E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6148
5.6834 2.6532 2.3828 1.7095 0.9897 0.9897 0.9016 0.9016 1.0883 1.0883
0.8978 0.8531 0.8531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.39126454
-Hartree energ DENC = -2853.91462585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27393963
PAW double counting = 6012.64420106 -5951.31070740
entropy T*S EENTRO = 0.02378211
eigenvalues EBANDS = -564.44965305
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.70664776 eV
energy without entropy = -88.73042987 energy(sigma->0) = -88.71457513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.8588437E-03 (-0.1462288E-04)
number of electron 50.0000020 magnetization
augmentation part 2.0525726 magnetization
Broyden mixing:
rms(total) = 0.37240E-02 rms(broyden)= 0.37221E-02
rms(prec ) = 0.65349E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6641
6.3580 2.8522 2.3539 2.0068 1.0740 1.0740 0.8995 0.8995 1.1223 1.1223
1.1184 0.8869 0.7646 0.7646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.39126454
-Hartree energ DENC = -2853.93549125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26764625
PAW double counting = 6010.50277467 -5949.16857338
entropy T*S EENTRO = 0.02371138
eigenvalues EBANDS = -564.42399001
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.70750661 eV
energy without entropy = -88.73121799 energy(sigma->0) = -88.71541040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.3028532E-03 (-0.3093572E-05)
number of electron 50.0000020 magnetization
augmentation part 2.0521408 magnetization
Broyden mixing:
rms(total) = 0.88140E-03 rms(broyden)= 0.85839E-03
rms(prec ) = 0.13750E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7360
6.9335 3.4232 2.5353 2.0162 1.6485 1.0448 1.0448 0.9060 0.9060 1.1265
1.1265 0.9611 0.8821 0.7426 0.7426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.39126454
-Hartree energ DENC = -2853.93881868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26657957
PAW double counting = 6010.49787387 -5949.16353412
entropy T*S EENTRO = 0.02382983
eigenvalues EBANDS = -564.42015566
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.70780946 eV
energy without entropy = -88.73163928 energy(sigma->0) = -88.71575273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 537
total energy-change (2. order) :-0.1883673E-03 (-0.3147746E-05)
number of electron 50.0000020 magnetization
augmentation part 2.0519272 magnetization
Broyden mixing:
rms(total) = 0.83157E-03 rms(broyden)= 0.82983E-03
rms(prec ) = 0.13785E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7319
7.2427 3.7616 2.5312 2.0326 1.7818 1.0532 1.0532 0.9014 0.9014 1.0931
1.0931 0.9887 0.8815 0.8815 0.7570 0.7570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.39126454
-Hartree energ DENC = -2853.96023413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26775248
PAW double counting = 6011.62942751 -5950.29514032
entropy T*S EENTRO = 0.02383788
eigenvalues EBANDS = -564.40005698
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.70799783 eV
energy without entropy = -88.73183571 energy(sigma->0) = -88.71594379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.4095435E-04 (-0.4459126E-06)
number of electron 50.0000020 magnetization
augmentation part 2.0519722 magnetization
Broyden mixing:
rms(total) = 0.49690E-03 rms(broyden)= 0.49663E-03
rms(prec ) = 0.70671E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7376
7.4671 3.9069 2.5400 2.1954 1.7479 1.2029 1.2029 0.9048 0.9048 1.0414
1.0414 1.0362 1.0362 0.8950 0.8950 0.7602 0.7602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.39126454
-Hartree energ DENC = -2853.94590847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26730108
PAW double counting = 6011.86399606 -5950.52969221
entropy T*S EENTRO = 0.02381900
eigenvalues EBANDS = -564.41396998
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.70803878 eV
energy without entropy = -88.73185779 energy(sigma->0) = -88.71597845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 401
total energy-change (2. order) :-0.3531408E-04 (-0.6900819E-06)
number of electron 50.0000020 magnetization
augmentation part 2.0520311 magnetization
Broyden mixing:
rms(total) = 0.50379E-03 rms(broyden)= 0.50359E-03
rms(prec ) = 0.76530E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7680
7.5509 4.2723 2.5514 2.5514 1.7820 1.2860 1.2860 0.9054 0.9054 1.0400
1.0400 1.1217 1.1217 1.0909 0.9600 0.8609 0.7494 0.7494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.39126454
-Hartree energ DENC = -2853.93217923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26675710
PAW double counting = 6011.95155518 -5950.61724768
entropy T*S EENTRO = 0.02381943
eigenvalues EBANDS = -564.42719463
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.70807409 eV
energy without entropy = -88.73189353 energy(sigma->0) = -88.71601391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1555957E-04 (-0.2896799E-06)
number of electron 50.0000020 magnetization
augmentation part 2.0520368 magnetization
Broyden mixing:
rms(total) = 0.32371E-03 rms(broyden)= 0.32352E-03
rms(prec ) = 0.43979E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7763
7.7189 4.6281 2.7953 2.5435 1.9682 1.2029 1.2029 1.4328 0.9068 0.9068
0.9919 0.9919 1.1167 1.1167 0.9323 0.9323 0.8663 0.7478 0.7478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.39126454
-Hartree energ DENC = -2853.93564701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26701500
PAW double counting = 6011.85114452 -5950.51691767
entropy T*S EENTRO = 0.02381426
eigenvalues EBANDS = -564.42391449
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.70808965 eV
energy without entropy = -88.73190391 energy(sigma->0) = -88.71602774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) :-0.5834566E-05 (-0.1516404E-06)
number of electron 50.0000020 magnetization
augmentation part 2.0520368 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.39126454
-Hartree energ DENC = -2853.93342529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26697569
PAW double counting = 6011.79488597 -5950.46065481
entropy T*S EENTRO = 0.02380632
eigenvalues EBANDS = -564.42609910
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.70809549 eV
energy without entropy = -88.73190181 energy(sigma->0) = -88.71603093
--------------------------------------------------------------------------------------------------------
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 -79.7652 2 -80.0827 3 -79.8102 4 -79.5006 5 -93.1992
6 -93.2507 7 -92.6841 8 -92.9376 9 -39.7835 10 -39.7439
11 -39.8018 12 -39.7638 13 -39.4872 14 -39.3635 15 -38.8043
16 -39.8453 17 -40.1004 18 -43.0508
E-fermi : -5.6365 XC(G=0): -2.6583 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3775 2.00000
2 -24.1232 2.00000
3 -23.6328 2.00000
4 -23.1833 2.00000
5 -14.2851 2.00000
6 -13.6375 2.00000
7 -12.7056 2.00000
8 -11.6558 2.00000
9 -10.6489 2.00000
10 -9.8996 2.00000
11 -9.5595 2.00000
12 -9.2997 2.00000
13 -9.1944 2.00000
14 -8.6789 2.00000
15 -8.5761 2.00000
16 -8.1905 2.00000
17 -7.9633 2.00000
18 -7.5545 2.00000
19 -7.1479 2.00000
20 -6.9528 2.00000
21 -6.6486 2.00000
22 -6.5068 2.00000
23 -6.1729 2.00099
24 -5.8160 2.02194
25 -5.7928 1.97032
26 -0.6629 -0.00000
27 -0.0544 0.00000
28 0.2487 0.00000
29 0.5181 0.00000
30 0.7793 0.00000
31 0.9972 0.00000
32 1.2418 0.00000
33 1.4424 0.00000
34 1.5257 0.00000
35 1.7257 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3779 2.00000
2 -24.1237 2.00000
3 -23.6333 2.00000
4 -23.1838 2.00000
5 -14.2854 2.00000
6 -13.6378 2.00000
7 -12.7060 2.00000
8 -11.6563 2.00000
9 -10.6485 2.00000
10 -9.8994 2.00000
11 -9.5618 2.00000
12 -9.3005 2.00000
13 -9.1941 2.00000
14 -8.6787 2.00000
15 -8.5757 2.00000
16 -8.1910 2.00000
17 -7.9650 2.00000
18 -7.5557 2.00000
19 -7.1505 2.00000
20 -6.9539 2.00000
21 -6.6492 2.00000
22 -6.5079 2.00000
23 -6.1711 2.00103
24 -5.8167 2.02318
25 -5.7956 1.97780
26 -0.6492 -0.00000
27 -0.0510 0.00000
28 0.4364 0.00000
29 0.6432 0.00000
30 0.7142 0.00000
31 0.8099 0.00000
32 1.1673 0.00000
33 1.3750 0.00000
34 1.4791 0.00000
35 1.7209 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3780 2.00000
2 -24.1236 2.00000
3 -23.6334 2.00000
4 -23.1837 2.00000
5 -14.2847 2.00000
6 -13.6373 2.00000
7 -12.7087 2.00000
8 -11.6565 2.00000
9 -10.6457 2.00000
10 -9.8982 2.00000
11 -9.5606 2.00000
12 -9.3011 2.00000
13 -9.1946 2.00000
14 -8.6816 2.00000
15 -8.5806 2.00000
16 -8.1925 2.00000
17 -7.9650 2.00000
18 -7.5527 2.00000
19 -7.1479 2.00000
20 -6.9528 2.00000
21 -6.6492 2.00000
22 -6.5053 2.00000
23 -6.1700 2.00106
24 -5.8132 2.01689
25 -5.7947 1.97541
26 -0.6503 -0.00000
27 -0.0931 0.00000
28 0.3258 0.00000
29 0.5470 0.00000
30 0.6406 0.00000
31 1.0121 0.00000
32 1.1792 0.00000
33 1.3772 0.00000
34 1.4284 0.00000
35 1.7237 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3780 2.00000
2 -24.1236 2.00000
3 -23.6333 2.00000
4 -23.1838 2.00000
5 -14.2854 2.00000
6 -13.6376 2.00000
7 -12.7061 2.00000
8 -11.6564 2.00000
9 -10.6489 2.00000
10 -9.8999 2.00000
11 -9.5607 2.00000
12 -9.3013 2.00000
13 -9.1935 2.00000
14 -8.6787 2.00000
15 -8.5752 2.00000
16 -8.1935 2.00000
17 -7.9638 2.00000
18 -7.5557 2.00000
19 -7.1484 2.00000
20 -6.9529 2.00000
21 -6.6482 2.00000
22 -6.5077 2.00000
23 -6.1734 2.00098
24 -5.8158 2.02158
25 -5.7963 1.97973
26 -0.6511 -0.00000
27 -0.0484 0.00000
28 0.3974 0.00000
29 0.4803 0.00000
30 0.7051 0.00000
31 1.0377 0.00000
32 1.1413 0.00000
33 1.3801 0.00000
34 1.5119 0.00000
35 1.6767 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3780 2.00000
2 -24.1235 2.00000
3 -23.6333 2.00000
4 -23.1837 2.00000
5 -14.2846 2.00000
6 -13.6373 2.00000
7 -12.7088 2.00000
8 -11.6564 2.00000
9 -10.6450 2.00000
10 -9.8976 2.00000
11 -9.5624 2.00000
12 -9.3015 2.00000
13 -9.1939 2.00000
14 -8.6809 2.00000
15 -8.5798 2.00000
16 -8.1923 2.00000
17 -7.9660 2.00000
18 -7.5527 2.00000
19 -7.1500 2.00000
20 -6.9531 2.00000
21 -6.6488 2.00000
22 -6.5057 2.00000
23 -6.1678 2.00112
24 -5.8133 2.01709
25 -5.7967 1.98055
26 -0.6429 -0.00000
27 -0.0840 0.00000
28 0.5001 0.00000
29 0.5589 0.00000
30 0.7884 0.00000
31 0.9022 0.00000
32 1.1358 0.00000
33 1.2869 0.00000
34 1.4729 0.00000
35 1.5186 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3780 2.00000
2 -24.1235 2.00000
3 -23.6333 2.00000
4 -23.1838 2.00000
5 -14.2847 2.00000
6 -13.6372 2.00000
7 -12.7088 2.00000
8 -11.6565 2.00000
9 -10.6454 2.00000
10 -9.8982 2.00000
11 -9.5612 2.00000
12 -9.3023 2.00000
13 -9.1932 2.00000
14 -8.6810 2.00000
15 -8.5792 2.00000
16 -8.1947 2.00000
17 -7.9648 2.00000
18 -7.5532 2.00000
19 -7.1477 2.00000
20 -6.9521 2.00000
21 -6.6480 2.00000
22 -6.5055 2.00000
23 -6.1696 2.00107
24 -5.8131 2.01677
25 -5.7968 1.98095
26 -0.6317 -0.00000
27 -0.1071 0.00000
28 0.4019 0.00000
29 0.5734 0.00000
30 0.7177 0.00000
31 0.9202 0.00000
32 1.0299 0.00000
33 1.3183 0.00000
34 1.6402 0.00000
35 1.7355 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3779 2.00000
2 -24.1236 2.00000
3 -23.6333 2.00000
4 -23.1838 2.00000
5 -14.2854 2.00000
6 -13.6377 2.00000
7 -12.7061 2.00000
8 -11.6563 2.00000
9 -10.6482 2.00000
10 -9.8993 2.00000
11 -9.5624 2.00000
12 -9.3017 2.00000
13 -9.1927 2.00000
14 -8.6781 2.00000
15 -8.5744 2.00000
16 -8.1931 2.00000
17 -7.9648 2.00000
18 -7.5560 2.00000
19 -7.1502 2.00000
20 -6.9531 2.00000
21 -6.6477 2.00000
22 -6.5081 2.00000
23 -6.1709 2.00104
24 -5.8161 2.02215
25 -5.7986 1.98536
26 -0.6396 -0.00000
27 -0.0490 0.00000
28 0.5272 0.00000
29 0.6841 0.00000
30 0.7317 0.00000
31 0.8476 0.00000
32 1.1873 0.00000
33 1.2590 0.00000
34 1.4336 0.00000
35 1.6273 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3775 2.00000
2 -24.1232 2.00000
3 -23.6329 2.00000
4 -23.1834 2.00000
5 -14.2845 2.00000
6 -13.6370 2.00000
7 -12.7086 2.00000
8 -11.6560 2.00000
9 -10.6445 2.00000
10 -9.8974 2.00000
11 -9.5627 2.00000
12 -9.3022 2.00000
13 -9.1921 2.00000
14 -8.6799 2.00000
15 -8.5780 2.00000
16 -8.1941 2.00000
17 -7.9655 2.00000
18 -7.5528 2.00000
19 -7.1491 2.00000
20 -6.9518 2.00000
21 -6.6471 2.00000
22 -6.5052 2.00000
23 -6.1667 2.00115
24 -5.8130 2.01647
25 -5.7986 1.98537
26 -0.6268 -0.00000
27 -0.0908 0.00000
28 0.5174 0.00000
29 0.6071 0.00000
30 0.7630 0.00000
31 0.9636 0.00000
32 1.2375 0.00000
33 1.3333 0.00000
34 1.4514 0.00000
35 1.5207 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
13.691 -16.777 -0.043 -0.022 0.002 0.054 0.027 -0.003
-16.777 20.587 0.054 0.028 -0.003 -0.069 -0.035 0.004
-0.043 0.054 -10.262 0.010 -0.035 12.679 -0.013 0.047
-0.022 0.028 0.010 -10.265 0.060 -0.013 12.682 -0.080
0.002 -0.003 -0.035 0.060 -10.366 0.047 -0.080 12.818
0.054 -0.069 12.679 -0.013 0.047 -15.584 0.018 -0.064
0.027 -0.035 -0.013 12.682 -0.080 0.018 -15.589 0.108
-0.003 0.004 0.047 -0.080 12.818 -0.064 0.108 -15.771
total augmentation occupancy for first ion, spin component: 1
3.015 0.575 0.149 0.075 -0.008 0.060 0.030 -0.003
0.575 0.140 0.139 0.070 -0.007 0.027 0.014 -0.001
0.149 0.139 2.265 -0.020 0.070 0.278 -0.014 0.048
0.075 0.070 -0.020 2.289 -0.119 -0.013 0.285 -0.082
-0.008 -0.007 0.070 -0.119 2.474 0.048 -0.083 0.420
0.060 0.027 0.278 -0.013 0.048 0.038 -0.004 0.014
0.030 0.014 -0.014 0.285 -0.083 -0.004 0.041 -0.023
-0.003 -0.001 0.048 -0.082 0.420 0.014 -0.023 0.079
------------------------ 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 -40.98111 1048.93090 -120.56059 -74.25891 -31.45404 -604.02457
Hartree 733.65944 1427.23811 693.04760 -56.14610 -10.15519 -431.79026
E(xc) -204.11616 -203.32818 -204.47164 -0.02761 -0.10820 -0.30444
Local -1280.87413 -3020.42824 -1167.01366 134.30431 37.30571 1021.87348
n-local 14.80749 20.22779 18.08417 0.51707 -0.53400 -0.91106
augment 7.95531 5.95242 8.21822 -0.33957 0.30049 0.62156
Kinetic 757.70280 710.16754 766.67433 -3.69256 5.79538 12.79463
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.3133138 -3.7066041 1.5114703 0.3566328 1.1501567 -1.7406677
in kB -6.9106935 -5.9386371 2.4216434 0.5713890 1.8427550 -2.7888583
external PRESSURE = -3.4758957 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
-----------------------------------------------------------------------------------------------
-.272E+02 0.180E+03 0.637E+02 0.281E+02 -.197E+03 -.726E+02 -.911E+00 0.175E+02 0.885E+01 0.101E-02 -.648E-03 -.107E-02
-.745E+02 -.447E+02 0.135E+03 0.766E+02 0.409E+02 -.150E+03 -.263E+01 0.383E+01 0.155E+02 -.272E-03 0.225E-02 -.465E-03
0.168E+02 0.591E+02 -.120E+03 -.339E+01 -.621E+02 0.127E+03 -.127E+02 0.151E+01 -.709E+01 0.138E-02 -.151E-02 -.111E-02
0.729E+02 -.170E+03 0.160E+02 -.866E+02 0.170E+03 -.313E+02 0.156E+02 0.480E+01 0.128E+02 0.188E-02 0.204E-02 -.235E-02
0.117E+03 0.133E+03 0.151E+01 -.120E+03 -.135E+03 -.177E+01 0.292E+01 0.210E+01 0.225E+00 0.745E-03 -.617E-03 -.587E-03
-.160E+03 0.688E+02 0.164E+02 0.163E+03 -.704E+02 -.155E+02 -.358E+01 0.133E+01 -.777E+00 -.633E-04 -.995E-04 -.291E-03
0.860E+02 -.285E+02 -.157E+03 -.871E+02 0.294E+02 0.160E+03 0.833E+00 -.136E+00 -.138E+01 0.478E-03 -.531E-03 -.525E-03
0.642E+01 -.133E+03 0.417E+02 -.456E+00 0.141E+03 -.423E+02 -.852E+01 -.615E+01 0.134E+00 -.861E-03 0.187E-02 -.114E-02
0.121E+02 0.431E+02 -.253E+02 -.123E+02 -.458E+02 0.271E+02 0.187E+00 0.265E+01 -.181E+01 0.574E-04 -.266E-03 -.420E-04
0.442E+02 0.123E+02 0.292E+02 -.467E+02 -.121E+02 -.313E+02 0.244E+01 -.234E+00 0.206E+01 -.341E-04 -.126E-03 -.189E-03
-.331E+02 0.284E+02 0.326E+02 0.347E+02 -.302E+02 -.349E+02 -.155E+01 0.174E+01 0.228E+01 -.211E-04 -.482E-04 -.370E-04
-.416E+02 0.277E+01 -.323E+02 0.434E+02 -.229E+01 0.350E+02 -.180E+01 -.426E+00 -.261E+01 0.223E-04 0.108E-04 -.877E-04
0.504E+02 0.140E+01 -.195E+02 -.541E+02 -.188E+01 0.200E+02 0.325E+01 0.367E+00 -.329E+00 -.490E-03 -.689E-04 0.448E-04
-.126E+02 -.112E+02 -.484E+02 0.143E+02 0.117E+02 0.516E+02 -.162E+01 -.570E+00 -.272E+01 0.323E-03 0.124E-03 0.474E-03
0.220E+02 -.236E+02 0.209E+02 -.218E+02 0.227E+02 -.206E+02 0.143E+01 -.958E+00 0.478E+00 0.582E-03 -.152E-03 0.363E-04
-.212E+02 -.300E+02 0.316E+02 0.241E+02 0.325E+02 -.355E+02 -.165E+01 -.195E+01 0.258E+01 -.390E-03 -.931E-05 0.328E-03
-.217E+02 -.307E+02 -.239E+02 0.228E+02 0.322E+02 0.277E+02 -.864E+00 -.143E+01 -.288E+01 -.133E-03 0.120E-03 -.632E-03
-.245E+02 -.770E+02 0.113E+02 0.246E+02 0.767E+02 -.112E+02 -.214E+01 -.416E+01 0.131E+01 0.470E-03 0.610E-03 -.602E-03
-----------------------------------------------------------------------------------------------
0.112E+02 -.198E+02 -.265E+02 0.107E-13 0.000E+00 0.121E-12 -.112E+02 0.198E+02 0.266E+02 0.468E-02 0.295E-02 -.825E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67812 2.41740 4.74395 0.038248 0.005534 -0.032354
5.65721 4.70692 3.69028 -0.537268 0.089736 -0.103653
3.29722 3.77803 6.59860 0.727661 -1.564113 -0.731554
2.84120 6.35063 6.26501 1.944246 5.383517 -2.565428
3.28033 2.48061 5.60153 0.054379 -0.006278 -0.039095
6.03200 3.25036 4.33405 -0.081443 -0.290358 0.150053
2.68606 5.10182 7.22929 -0.240890 0.803292 1.394078
5.28466 6.28992 3.79477 -2.565003 1.434108 -0.480644
3.19355 1.25541 6.42780 -0.003957 -0.117784 0.043802
2.14547 2.58908 4.65217 -0.076039 -0.002119 -0.053709
6.73607 2.46450 3.29847 0.037324 -0.023828 -0.080958
6.86698 3.45582 5.54407 0.055860 0.051174 0.064139
1.24333 4.91846 7.38935 -0.487365 -0.113819 0.182222
3.41704 5.34939 8.48405 0.048912 -0.033345 0.415271
3.76300 7.13840 3.39085 1.620052 -1.876333 0.757169
5.96998 6.99949 2.80148 1.338122 0.615817 -1.342104
5.64202 6.87210 5.06658 0.201704 0.073576 0.985507
3.36663 7.30687 5.99827 -2.074542 -4.428776 1.437258
-----------------------------------------------------------------------------------
total drift: 0.000329 -0.013381 0.020939
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -88.7080954891 eV
energy without entropy= -88.7319018075 energy(sigma->0) = -88.71603093
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.976 0.005 4.217
2 1.233 2.982 0.005 4.220
3 1.236 3.005 0.005 4.245
4 1.228 2.936 0.005 4.170
5 0.672 0.963 0.311 1.946
6 0.673 0.962 0.310 1.945
7 0.678 1.014 0.371 2.062
8 0.682 0.971 0.210 1.864
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.156 0.001 0.000 0.157
14 0.155 0.001 0.000 0.156
15 0.126 0.000 0.000 0.126
16 0.163 0.001 0.000 0.164
17 0.156 0.001 0.000 0.157
18 0.112 0.003 0.000 0.115
--------------------------------------------------
tot 9.12 15.82 1.22 26.16
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 166.704
User time (sec): 165.753
System time (sec): 0.952
Elapsed time (sec): 167.050
Maximum memory used (kb): 886324.
Average memory used (kb): N/A
Minor page faults: 174471
Major page faults: 0
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