./iterations/neb0_image01_iter162_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 04:02:46
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 0.465 0.253 0.477- 6 1.63 5 1.64
2 0.556 0.477 0.354- 8 1.64 6 1.65
3 0.325 0.378 0.670- 7 1.64 5 1.64
4 0.267 0.642 0.629- 18 0.97 7 1.65
5 0.327 0.251 0.566- 9 1.48 10 1.49 3 1.64 1 1.64
6 0.598 0.335 0.428- 11 1.48 12 1.49 1 1.63 2 1.65
7 0.257 0.514 0.732- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.537 0.639 0.364- 15 1.49 16 1.49 17 1.50 2 1.64
9 0.326 0.125 0.644- 5 1.48
10 0.211 0.260 0.474- 5 1.49
11 0.667 0.252 0.327- 6 1.48
12 0.684 0.366 0.545- 6 1.49
13 0.111 0.493 0.750- 7 1.48
14 0.328 0.540 0.860- 7 1.49
15 0.399 0.675 0.323- 8 1.49
16 0.637 0.707 0.276- 8 1.49
17 0.559 0.686 0.505- 8 1.50
18 0.355 0.679 0.609- 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)
0.465310650 0.252850840 0.476564740
0.556210360 0.476674970 0.354147790
0.325181410 0.377675780 0.670359350
0.267136080 0.642479400 0.628612900
0.327313920 0.251003220 0.565820010
0.597567090 0.335302270 0.427528070
0.257048700 0.513593710 0.731818210
0.537247100 0.639399440 0.363786750
0.325635980 0.124771830 0.643846160
0.211195910 0.259861690 0.473556400
0.667350750 0.251654090 0.327092570
0.683963930 0.366208150 0.544798390
0.111340670 0.493407080 0.750494400
0.328353280 0.540286020 0.859670740
0.398842530 0.674825620 0.323081970
0.636764830 0.707171590 0.275953100
0.558525750 0.686240150 0.504946370
0.355097010 0.679112000 0.608980020
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)
0.46531065 0.25285084 0.47656474
0.55621036 0.47667497 0.35414779
0.32518141 0.37767578 0.67035935
0.26713608 0.64247940 0.62861290
0.32731392 0.25100322 0.56582001
0.59756709 0.33530227 0.42752807
0.25704870 0.51359371 0.73181821
0.53724710 0.63939944 0.36378675
0.32563598 0.12477183 0.64384616
0.21119591 0.25986169 0.47355640
0.66735075 0.25165409 0.32709257
0.68396393 0.36620815 0.54479839
0.11134067 0.49340708 0.75049440
0.32835328 0.54028602 0.85967074
0.39884253 0.67482562 0.32308197
0.63676483 0.70717159 0.27595310
0.55852575 0.68624015 0.50494637
0.35509701 0.67911200 0.60898002
position of ions in cartesian coordinates (Angst):
4.65310650 2.52850840 4.76564740
5.56210360 4.76674970 3.54147790
3.25181410 3.77675780 6.70359350
2.67136080 6.42479400 6.28612900
3.27313920 2.51003220 5.65820010
5.97567090 3.35302270 4.27528070
2.57048700 5.13593710 7.31818210
5.37247100 6.39399440 3.63786750
3.25635980 1.24771830 6.43846160
2.11195910 2.59861690 4.73556400
6.67350750 2.51654090 3.27092570
6.83963930 3.66208150 5.44798390
1.11340670 4.93407080 7.50494400
3.28353280 5.40286020 8.59670740
3.98842530 6.74825620 3.23081970
6.36764830 7.07171590 2.75953100
5.58525750 6.86240150 5.04946370
3.55097010 6.79112000 6.08980020
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1336
Maximum index for augmentation-charges 4067 (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) : 0.3659892E+03 (-0.1430104E+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 = 843.19258798
-Hartree energ DENC = -2637.27815872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87633141
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00120950
eigenvalues EBANDS = -272.52756938
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.98921879 eV
energy without entropy = 365.98800929 energy(sigma->0) = 365.98881562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3627918E+03 (-0.3498932E+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 = 843.19258798
-Hartree energ DENC = -2637.27815872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87633141
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00320500
eigenvalues EBANDS = -635.32132546
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.19745821 eV
energy without entropy = 3.19425321 energy(sigma->0) = 3.19638988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.9871278E+02 (-0.9836428E+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 = 843.19258798
-Hartree energ DENC = -2637.27815872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87633141
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02331153
eigenvalues EBANDS = -734.05420745
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.51531724 eV
energy without entropy = -95.53862877 energy(sigma->0) = -95.52308775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4715099E+01 (-0.4703414E+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 = 843.19258798
-Hartree energ DENC = -2637.27815872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87633141
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03065708
eigenvalues EBANDS = -738.77665209
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23041634 eV
energy without entropy = -100.26107342 energy(sigma->0) = -100.24063537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9533202E-01 (-0.9528221E-01)
number of electron 49.9999893 magnetization
augmentation part 2.6716883 magnetization
Broyden mixing:
rms(total) = 0.22253E+01 rms(broyden)= 0.22243E+01
rms(prec ) = 0.27349E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.19258798
-Hartree energ DENC = -2637.27815872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87633141
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03026527
eigenvalues EBANDS = -738.87159230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32574836 eV
energy without entropy = -100.35601363 energy(sigma->0) = -100.33583678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8640061E+01 (-0.3091783E+01)
number of electron 49.9999910 magnetization
augmentation part 2.1090181 magnetization
Broyden mixing:
rms(total) = 0.11680E+01 rms(broyden)= 0.11676E+01
rms(prec ) = 0.13003E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1714
1.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.19258798
-Hartree energ DENC = -2740.16722459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.65167445
PAW double counting = 3110.74612767 -3049.16145565
entropy T*S EENTRO = 0.02913654
eigenvalues EBANDS = -632.61168461
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68568700 eV
energy without entropy = -91.71482355 energy(sigma->0) = -91.69539919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8087937E+00 (-0.1833489E+00)
number of electron 49.9999912 magnetization
augmentation part 2.0222889 magnetization
Broyden mixing:
rms(total) = 0.48433E+00 rms(broyden)= 0.48426E+00
rms(prec ) = 0.58897E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2682
1.1395 1.3969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.19258798
-Hartree energ DENC = -2766.39420560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.75348219
PAW double counting = 4743.77573899 -4682.30366303
entropy T*S EENTRO = 0.02899686
eigenvalues EBANDS = -607.56498191
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87689333 eV
energy without entropy = -90.90589019 energy(sigma->0) = -90.88655895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3749828E+00 (-0.5524178E-01)
number of electron 49.9999911 magnetization
augmentation part 2.0446818 magnetization
Broyden mixing:
rms(total) = 0.16645E+00 rms(broyden)= 0.16643E+00
rms(prec ) = 0.22525E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4671
2.1931 1.1041 1.1041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.19258798
-Hartree energ DENC = -2781.32525323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.99988887
PAW double counting = 5471.76970740 -5410.29986353
entropy T*S EENTRO = 0.02510371
eigenvalues EBANDS = -593.49923290
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50191049 eV
energy without entropy = -90.52701420 energy(sigma->0) = -90.51027839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8117169E-01 (-0.1273390E-01)
number of electron 49.9999911 magnetization
augmentation part 2.0484388 magnetization
Broyden mixing:
rms(total) = 0.42577E-01 rms(broyden)= 0.42554E-01
rms(prec ) = 0.83410E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5177
2.3760 1.1165 1.1165 1.4618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.19258798
-Hartree energ DENC = -2796.81407745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00469562
PAW double counting = 5771.46836057 -5710.05229837
entropy T*S EENTRO = 0.02342242
eigenvalues EBANDS = -578.87858076
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42073880 eV
energy without entropy = -90.44416122 energy(sigma->0) = -90.42854627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4428039E-02 (-0.4747117E-02)
number of electron 49.9999912 magnetization
augmentation part 2.0377948 magnetization
Broyden mixing:
rms(total) = 0.32981E-01 rms(broyden)= 0.32965E-01
rms(prec ) = 0.55410E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5074
2.1688 2.1688 0.9302 1.1348 1.1348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.19258798
-Hartree energ DENC = -2804.93135011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35979510
PAW double counting = 5810.07636089 -5748.67622229
entropy T*S EENTRO = 0.02256054
eigenvalues EBANDS = -571.09519407
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41631076 eV
energy without entropy = -90.43887130 energy(sigma->0) = -90.42383094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4355890E-02 (-0.9335780E-03)
number of electron 49.9999912 magnetization
augmentation part 2.0427083 magnetization
Broyden mixing:
rms(total) = 0.11452E-01 rms(broyden)= 0.11446E-01
rms(prec ) = 0.31615E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5326
2.6417 2.0129 1.0128 1.1809 1.1736 1.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.19258798
-Hartree energ DENC = -2805.52956387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28673615
PAW double counting = 5752.66385215 -5691.22786546
entropy T*S EENTRO = 0.02260472
eigenvalues EBANDS = -570.46416951
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42066665 eV
energy without entropy = -90.44327136 energy(sigma->0) = -90.42820155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2847794E-02 (-0.6062936E-03)
number of electron 49.9999912 magnetization
augmentation part 2.0441520 magnetization
Broyden mixing:
rms(total) = 0.12781E-01 rms(broyden)= 0.12775E-01
rms(prec ) = 0.23313E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5039
2.6120 2.6120 0.9466 1.1458 1.1458 1.0326 1.0326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.19258798
-Hartree energ DENC = -2808.50414165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39125409
PAW double counting = 5761.50343652 -5700.06216908
entropy T*S EENTRO = 0.02232277
eigenvalues EBANDS = -567.60195627
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42351444 eV
energy without entropy = -90.44583721 energy(sigma->0) = -90.43095536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.2738222E-02 (-0.1481353E-03)
number of electron 49.9999912 magnetization
augmentation part 2.0426808 magnetization
Broyden mixing:
rms(total) = 0.81169E-02 rms(broyden)= 0.81154E-02
rms(prec ) = 0.15050E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6371
3.2048 2.5580 2.0055 0.9338 1.1043 1.1043 1.0931 1.0931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.19258798
-Hartree energ DENC = -2809.52634267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38829641
PAW double counting = 5745.01267462 -5683.56694720
entropy T*S EENTRO = 0.02212090
eigenvalues EBANDS = -566.58379390
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42625266 eV
energy without entropy = -90.44837357 energy(sigma->0) = -90.43362630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3486750E-02 (-0.1820851E-03)
number of electron 49.9999912 magnetization
augmentation part 2.0412209 magnetization
Broyden mixing:
rms(total) = 0.78443E-02 rms(broyden)= 0.78407E-02
rms(prec ) = 0.11003E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7043
4.2555 2.4982 2.3096 1.1804 1.1804 1.0325 0.9079 0.9871 0.9871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.19258798
-Hartree energ DENC = -2811.09516822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43082938
PAW double counting = 5755.80818988 -5694.36182420
entropy T*S EENTRO = 0.02190406
eigenvalues EBANDS = -565.06140950
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42973941 eV
energy without entropy = -90.45164347 energy(sigma->0) = -90.43704077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.1342598E-02 (-0.3181133E-04)
number of electron 49.9999912 magnetization
augmentation part 2.0407531 magnetization
Broyden mixing:
rms(total) = 0.49108E-02 rms(broyden)= 0.49100E-02
rms(prec ) = 0.71508E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6919
4.6393 2.4769 2.4769 1.0781 1.0781 1.1617 1.1617 1.0602 0.8932 0.8932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.19258798
-Hartree energ DENC = -2811.49088052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43774037
PAW double counting = 5753.85529009 -5692.41034564
entropy T*S EENTRO = 0.02185773
eigenvalues EBANDS = -564.67248322
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43108201 eV
energy without entropy = -90.45293975 energy(sigma->0) = -90.43836792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1392418E-02 (-0.8900319E-04)
number of electron 49.9999912 magnetization
augmentation part 2.0424314 magnetization
Broyden mixing:
rms(total) = 0.37274E-02 rms(broyden)= 0.37222E-02
rms(prec ) = 0.52519E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7614
5.3086 2.6523 2.6523 1.4694 1.0685 1.0685 1.0706 1.0706 1.0743 1.0743
0.8660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.19258798
-Hartree energ DENC = -2811.44065624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42636730
PAW double counting = 5749.98198776 -5688.53422427
entropy T*S EENTRO = 0.02196525
eigenvalues EBANDS = -564.71565341
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43247443 eV
energy without entropy = -90.45443968 energy(sigma->0) = -90.43979618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.7596473E-03 (-0.1809174E-04)
number of electron 49.9999912 magnetization
augmentation part 2.0424475 magnetization
Broyden mixing:
rms(total) = 0.31068E-02 rms(broyden)= 0.31063E-02
rms(prec ) = 0.39128E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7393
5.9363 2.7567 2.3372 1.8796 0.9972 0.9972 1.1207 1.1207 0.9530 0.8740
0.9498 0.9498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.19258798
-Hartree energ DENC = -2811.50859269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42527584
PAW double counting = 5750.61199498 -5689.16525971
entropy T*S EENTRO = 0.02199215
eigenvalues EBANDS = -564.64638382
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43323408 eV
energy without entropy = -90.45522623 energy(sigma->0) = -90.44056479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1310691E-03 (-0.3235377E-05)
number of electron 49.9999912 magnetization
augmentation part 2.0424464 magnetization
Broyden mixing:
rms(total) = 0.23887E-02 rms(broyden)= 0.23886E-02
rms(prec ) = 0.30924E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8022
6.4638 3.0794 2.4375 2.0447 1.0430 1.0430 1.0799 1.0799 1.1731 1.1731
1.0065 0.9020 0.9020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.19258798
-Hartree energ DENC = -2811.46372925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42163298
PAW double counting = 5749.96928158 -5688.52206525
entropy T*S EENTRO = 0.02196377
eigenvalues EBANDS = -564.68818814
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43336515 eV
energy without entropy = -90.45532891 energy(sigma->0) = -90.44068640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.3200006E-03 (-0.6526500E-05)
number of electron 49.9999912 magnetization
augmentation part 2.0420839 magnetization
Broyden mixing:
rms(total) = 0.13314E-02 rms(broyden)= 0.13307E-02
rms(prec ) = 0.17115E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8376
6.7809 3.6533 2.5718 2.2229 1.0093 1.0093 1.0947 1.0947 1.3285 1.1579
1.1579 0.9575 0.8436 0.8436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.19258798
-Hartree energ DENC = -2811.49490778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42252936
PAW double counting = 5752.53290596 -5691.08601438
entropy T*S EENTRO = 0.02189553
eigenvalues EBANDS = -564.65783302
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43368515 eV
energy without entropy = -90.45558068 energy(sigma->0) = -90.44098366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 533
total energy-change (2. order) :-0.1160191E-03 (-0.2256377E-05)
number of electron 49.9999912 magnetization
augmentation part 2.0420515 magnetization
Broyden mixing:
rms(total) = 0.63456E-03 rms(broyden)= 0.63407E-03
rms(prec ) = 0.82239E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8315
7.2149 3.9378 2.5600 2.3029 1.5896 0.9436 0.9436 1.0981 1.0981 1.1322
1.1322 0.9151 0.8721 0.8663 0.8663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.19258798
-Hartree energ DENC = -2811.49141431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42214316
PAW double counting = 5753.15030673 -5691.70344949
entropy T*S EENTRO = 0.02188406
eigenvalues EBANDS = -564.66101049
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43380116 eV
energy without entropy = -90.45568522 energy(sigma->0) = -90.44109585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3500442E-04 (-0.1383852E-05)
number of electron 49.9999912 magnetization
augmentation part 2.0418925 magnetization
Broyden mixing:
rms(total) = 0.58049E-03 rms(broyden)= 0.58012E-03
rms(prec ) = 0.72331E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8413
7.4428 4.0744 2.6427 2.2698 1.7035 0.9979 0.9979 1.1462 1.1462 1.1462
1.1462 1.0997 0.9549 0.9549 0.8692 0.8692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.19258798
-Hartree energ DENC = -2811.50028169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42286994
PAW double counting = 5753.36494802 -5691.91839078
entropy T*S EENTRO = 0.02188936
eigenvalues EBANDS = -564.65261020
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43383617 eV
energy without entropy = -90.45572553 energy(sigma->0) = -90.44113262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.3846078E-04 (-0.5239798E-06)
number of electron 49.9999912 magnetization
augmentation part 2.0418983 magnetization
Broyden mixing:
rms(total) = 0.37442E-03 rms(broyden)= 0.37436E-03
rms(prec ) = 0.47331E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9067
7.6306 4.6844 2.7054 2.7054 2.1420 0.9729 0.9729 1.1497 1.1497 1.4347
1.0706 1.0706 1.0242 1.0242 0.9734 0.8516 0.8516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.19258798
-Hartree energ DENC = -2811.49293524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42272133
PAW double counting = 5752.69891354 -5691.25236186
entropy T*S EENTRO = 0.02190213
eigenvalues EBANDS = -564.65985370
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43387463 eV
energy without entropy = -90.45577676 energy(sigma->0) = -90.44117534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1568094E-04 (-0.4609812E-06)
number of electron 49.9999912 magnetization
augmentation part 2.0419367 magnetization
Broyden mixing:
rms(total) = 0.27105E-03 rms(broyden)= 0.27090E-03
rms(prec ) = 0.33771E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8520
7.6594 4.7204 2.7750 2.7750 2.1505 0.9840 0.9840 1.1706 1.1706 1.3684
1.0524 1.0524 1.0944 1.0944 0.9153 0.8883 0.7403 0.7403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.19258798
-Hartree energ DENC = -2811.48352232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42229811
PAW double counting = 5752.11267221 -5690.66601845
entropy T*S EENTRO = 0.02191003
eigenvalues EBANDS = -564.66896908
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43389031 eV
energy without entropy = -90.45580035 energy(sigma->0) = -90.44119366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1410045E-05 (-0.1061595E-06)
number of electron 49.9999912 magnetization
augmentation part 2.0419367 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.19258798
-Hartree energ DENC = -2811.48415511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42231823
PAW double counting = 5752.13440696 -5690.68770930
entropy T*S EENTRO = 0.02190236
eigenvalues EBANDS = -564.66839405
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43389172 eV
energy without entropy = -90.45579408 energy(sigma->0) = -90.44119251
--------------------------------------------------------------------------------------------------------
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 -79.7548 2 -79.7369 3 -79.7031 4 -79.5593 5 -93.1758
6 -93.1337 7 -92.9230 8 -92.8819 9 -39.7308 10 -39.7337
11 -39.6728 12 -39.6671 13 -39.5694 14 -39.5275 15 -39.8080
16 -39.8301 17 -39.9291 18 -43.8313
E-fermi : -5.8501 XC(G=0): -2.6567 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2247 2.00000
2 -24.0077 2.00000
3 -23.6896 2.00000
4 -23.3926 2.00000
5 -14.1511 2.00000
6 -13.4228 2.00000
7 -12.6412 2.00000
8 -11.6188 2.00000
9 -10.6198 2.00000
10 -9.7546 2.00000
11 -9.4947 2.00000
12 -9.2533 2.00000
13 -9.0577 2.00000
14 -8.6187 2.00000
15 -8.4756 2.00000
16 -8.2270 2.00000
17 -7.9668 2.00000
18 -7.8001 2.00000
19 -7.1322 2.00000
20 -6.9322 2.00000
21 -6.7508 2.00000
22 -6.5653 2.00001
23 -6.3274 2.00378
24 -6.1941 2.03536
25 -6.0022 1.95845
26 -0.0160 0.00000
27 0.0533 0.00000
28 0.5215 0.00000
29 0.6496 0.00000
30 0.7101 0.00000
31 1.0813 0.00000
32 1.3734 0.00000
33 1.4890 0.00000
34 1.6357 0.00000
35 1.6591 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2252 2.00000
2 -24.0082 2.00000
3 -23.6901 2.00000
4 -23.3930 2.00000
5 -14.1513 2.00000
6 -13.4231 2.00000
7 -12.6418 2.00000
8 -11.6191 2.00000
9 -10.6194 2.00000
10 -9.7544 2.00000
11 -9.4971 2.00000
12 -9.2538 2.00000
13 -9.0575 2.00000
14 -8.6190 2.00000
15 -8.4756 2.00000
16 -8.2267 2.00000
17 -7.9679 2.00000
18 -7.8007 2.00000
19 -7.1346 2.00000
20 -6.9341 2.00000
21 -6.7512 2.00000
22 -6.5663 2.00001
23 -6.3287 2.00368
24 -6.1892 2.03748
25 -6.0079 1.97432
26 0.0136 0.00000
27 0.1560 0.00000
28 0.5765 0.00000
29 0.6567 0.00000
30 0.7563 0.00000
31 0.9158 0.00000
32 1.2316 0.00000
33 1.4295 0.00000
34 1.6333 0.00000
35 1.6988 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2252 2.00000
2 -24.0082 2.00000
3 -23.6900 2.00000
4 -23.3930 2.00000
5 -14.1510 2.00000
6 -13.4230 2.00000
7 -12.6427 2.00000
8 -11.6195 2.00000
9 -10.6177 2.00000
10 -9.7554 2.00000
11 -9.4955 2.00000
12 -9.2539 2.00000
13 -9.0574 2.00000
14 -8.6175 2.00000
15 -8.4793 2.00000
16 -8.2290 2.00000
17 -7.9708 2.00000
18 -7.8001 2.00000
19 -7.1310 2.00000
20 -6.9348 2.00000
21 -6.7556 2.00000
22 -6.5643 2.00001
23 -6.3235 2.00411
24 -6.1936 2.03558
25 -5.9983 1.94672
26 0.0029 0.00000
27 0.0760 0.00000
28 0.4891 0.00000
29 0.6496 0.00000
30 0.9516 0.00000
31 0.9671 0.00000
32 1.0785 0.00000
33 1.4201 0.00000
34 1.5606 0.00000
35 1.7086 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2252 2.00000
2 -24.0082 2.00000
3 -23.6901 2.00000
4 -23.3930 2.00000
5 -14.1514 2.00000
6 -13.4228 2.00000
7 -12.6418 2.00000
8 -11.6195 2.00000
9 -10.6196 2.00000
10 -9.7551 2.00000
11 -9.4959 2.00000
12 -9.2552 2.00000
13 -9.0561 2.00000
14 -8.6174 2.00000
15 -8.4762 2.00000
16 -8.2286 2.00000
17 -7.9681 2.00000
18 -7.8006 2.00000
19 -7.1335 2.00000
20 -6.9310 2.00000
21 -6.7518 2.00000
22 -6.5654 2.00001
23 -6.3288 2.00368
24 -6.1965 2.03433
25 -6.0029 1.96052
26 0.0092 0.00000
27 0.1740 0.00000
28 0.4551 0.00000
29 0.6648 0.00000
30 0.7839 0.00000
31 0.9997 0.00000
32 1.1681 0.00000
33 1.4127 0.00000
34 1.5826 0.00000
35 1.6639 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2252 2.00000
2 -24.0082 2.00000
3 -23.6901 2.00000
4 -23.3930 2.00000
5 -14.1510 2.00000
6 -13.4229 2.00000
7 -12.6428 2.00000
8 -11.6192 2.00000
9 -10.6170 2.00000
10 -9.7548 2.00000
11 -9.4974 2.00000
12 -9.2540 2.00000
13 -9.0567 2.00000
14 -8.6174 2.00000
15 -8.4790 2.00000
16 -8.2282 2.00000
17 -7.9712 2.00000
18 -7.8001 2.00000
19 -7.1330 2.00000
20 -6.9355 2.00000
21 -6.7551 2.00000
22 -6.5646 2.00001
23 -6.3240 2.00406
24 -6.1881 2.03798
25 -6.0030 1.96095
26 0.0308 0.00000
27 0.1406 0.00000
28 0.5718 0.00000
29 0.7102 0.00000
30 0.8447 0.00000
31 1.0272 0.00000
32 1.1990 0.00000
33 1.2566 0.00000
34 1.4620 0.00000
35 1.5438 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2252 2.00000
2 -24.0081 2.00000
3 -23.6900 2.00000
4 -23.3930 2.00000
5 -14.1511 2.00000
6 -13.4226 2.00000
7 -12.6430 2.00000
8 -11.6195 2.00000
9 -10.6173 2.00000
10 -9.7555 2.00000
11 -9.4962 2.00000
12 -9.2555 2.00000
13 -9.0554 2.00000
14 -8.6157 2.00000
15 -8.4796 2.00000
16 -8.2301 2.00000
17 -7.9714 2.00000
18 -7.8001 2.00000
19 -7.1317 2.00000
20 -6.9325 2.00000
21 -6.7558 2.00000
22 -6.5635 2.00001
23 -6.3243 2.00404
24 -6.1952 2.03490
25 -5.9979 1.94570
26 0.0396 0.00000
27 0.1463 0.00000
28 0.5145 0.00000
29 0.6691 0.00000
30 0.8297 0.00000
31 1.0064 0.00000
32 1.1121 0.00000
33 1.2950 0.00000
34 1.4541 0.00000
35 1.7436 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2250 2.00000
2 -24.0082 2.00000
3 -23.6900 2.00000
4 -23.3931 2.00000
5 -14.1514 2.00000
6 -13.4228 2.00000
7 -12.6419 2.00000
8 -11.6192 2.00000
9 -10.6190 2.00000
10 -9.7544 2.00000
11 -9.4977 2.00000
12 -9.2553 2.00000
13 -9.0555 2.00000
14 -8.6172 2.00000
15 -8.4759 2.00000
16 -8.2278 2.00000
17 -7.9686 2.00000
18 -7.8008 2.00000
19 -7.1354 2.00000
20 -6.9319 2.00000
21 -6.7513 2.00000
22 -6.5656 2.00001
23 -6.3294 2.00363
24 -6.1907 2.03680
25 -6.0076 1.97349
26 0.0260 0.00000
27 0.2536 0.00000
28 0.5998 0.00000
29 0.6571 0.00000
30 0.8099 0.00000
31 0.9845 0.00000
32 1.1847 0.00000
33 1.2613 0.00000
34 1.3914 0.00000
35 1.5683 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2248 2.00000
2 -24.0078 2.00000
3 -23.6896 2.00000
4 -23.3926 2.00000
5 -14.1509 2.00000
6 -13.4225 2.00000
7 -12.6427 2.00000
8 -11.6188 2.00000
9 -10.6164 2.00000
10 -9.7546 2.00000
11 -9.4978 2.00000
12 -9.2552 2.00000
13 -9.0543 2.00000
14 -8.6151 2.00000
15 -8.4789 2.00000
16 -8.2289 2.00000
17 -7.9714 2.00000
18 -7.7996 2.00000
19 -7.1331 2.00000
20 -6.9328 2.00000
21 -6.7549 2.00000
22 -6.5635 2.00001
23 -6.3242 2.00405
24 -6.1890 2.03757
25 -6.0023 1.95877
26 0.0641 0.00000
27 0.2066 0.00000
28 0.5638 0.00000
29 0.6592 0.00000
30 0.9466 0.00000
31 1.0865 0.00000
32 1.1452 0.00000
33 1.2844 0.00000
34 1.4251 0.00000
35 1.5289 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 -16.776 -0.039 -0.019 0.002 0.050 0.024 -0.002
-16.776 20.585 0.050 0.024 -0.002 -0.063 -0.030 0.003
-0.039 0.050 -10.258 0.015 -0.039 12.674 -0.020 0.051
-0.019 0.024 0.015 -10.267 0.064 -0.020 12.685 -0.086
0.002 -0.002 -0.039 0.064 -10.359 0.051 -0.086 12.808
0.050 -0.063 12.674 -0.020 0.051 -15.577 0.027 -0.069
0.024 -0.030 -0.020 12.685 -0.086 0.027 -15.592 0.115
-0.002 0.003 0.051 -0.086 12.808 -0.069 0.115 -15.757
total augmentation occupancy for first ion, spin component: 1
3.020 0.578 0.138 0.064 -0.003 0.055 0.026 -0.001
0.578 0.141 0.127 0.061 -0.006 0.025 0.012 -0.001
0.138 0.127 2.268 -0.028 0.079 0.277 -0.020 0.053
0.064 0.061 -0.028 2.296 -0.130 -0.020 0.291 -0.088
-0.003 -0.006 0.079 -0.130 2.469 0.053 -0.089 0.414
0.055 0.025 0.277 -0.020 0.053 0.038 -0.006 0.015
0.026 0.012 -0.020 0.291 -0.089 -0.006 0.043 -0.025
-0.001 -0.001 0.053 -0.088 0.414 0.015 -0.025 0.078
------------------------ 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 1.33230 890.74495 -48.88669 -54.55818 -57.65669 -602.32995
Hartree 726.15154 1337.59137 747.74437 -53.40329 -28.66101 -425.58547
E(xc) -204.16144 -203.63450 -204.45793 0.04354 -0.05974 -0.38329
Local -1300.86209 -2786.48324 -1293.31623 113.71880 82.02317 1011.26236
n-local 17.25359 16.57652 16.00211 0.46676 -0.65719 -0.22313
augment 6.82105 6.74243 8.15713 -0.45736 0.32296 0.69944
Kinetic 743.19989 728.24310 764.24976 -5.86084 4.73904 16.48150
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7321113 -2.6863154 -2.9744354 -0.0505797 0.0505487 -0.0785227
in kB -4.3773269 -4.3039537 -4.7655730 -0.0810377 0.0809879 -0.1258072
external PRESSURE = -4.4822845 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
-----------------------------------------------------------------------------------------------
-.277E+02 0.171E+03 0.560E+02 0.284E+02 -.187E+03 -.638E+02 -.832E+00 0.161E+02 0.785E+01 -.704E-04 0.188E-03 0.406E-03
-.555E+02 -.363E+02 0.141E+03 0.514E+02 0.309E+02 -.157E+03 0.414E+01 0.525E+01 0.167E+02 0.519E-04 -.393E-04 -.595E-03
0.132E+02 0.539E+02 -.127E+03 -.306E+00 -.557E+02 0.135E+03 -.128E+02 0.156E+01 -.902E+01 0.277E-04 -.278E-03 0.305E-03
0.105E+03 -.165E+03 0.193E+02 -.140E+03 0.175E+03 -.315E+02 0.347E+02 -.102E+02 0.122E+02 -.201E-03 0.681E-03 0.379E-03
0.109E+03 0.134E+03 -.126E-01 -.112E+03 -.136E+03 -.230E+00 0.305E+01 0.244E+01 0.288E+00 -.723E-03 -.191E-03 0.626E-03
-.157E+03 0.645E+02 0.160E+02 0.161E+03 -.656E+02 -.154E+02 -.358E+01 0.128E+01 -.782E+00 0.583E-03 0.772E-03 -.392E-03
0.815E+02 -.282E+02 -.144E+03 -.831E+02 0.294E+02 0.147E+03 0.154E+01 -.103E+01 -.263E+01 -.791E-04 0.355E-03 -.316E-04
-.198E+02 -.145E+03 0.401E+02 0.191E+02 0.148E+03 -.401E+02 0.696E+00 -.293E+01 0.330E-01 0.267E-06 -.334E-03 -.786E-04
0.940E+01 0.438E+02 -.238E+02 -.943E+01 -.466E+02 0.255E+02 0.384E-01 0.273E+01 -.169E+01 -.620E-04 -.653E-04 0.715E-04
0.441E+02 0.131E+02 0.279E+02 -.466E+02 -.129E+02 -.299E+02 0.248E+01 -.187E+00 0.198E+01 -.596E-04 -.324E-04 0.591E-04
-.326E+02 0.296E+02 0.314E+02 0.342E+02 -.314E+02 -.336E+02 -.152E+01 0.182E+01 0.220E+01 0.420E-04 0.103E-04 -.438E-04
-.418E+02 -.227E+00 -.310E+02 0.436E+02 0.869E+00 0.335E+02 -.184E+01 -.646E+00 -.248E+01 0.513E-04 0.236E-04 0.306E-04
0.482E+02 0.223E+01 -.191E+02 -.514E+02 -.265E+01 0.195E+02 0.316E+01 0.417E+00 -.403E+00 -.555E-04 0.670E-05 0.310E-04
-.111E+02 -.116E+02 -.463E+02 0.126E+02 0.121E+02 0.490E+02 -.150E+01 -.561E+00 -.272E+01 0.151E-04 0.434E-04 0.482E-04
0.297E+02 -.234E+02 0.229E+02 -.327E+02 0.242E+02 -.239E+02 0.296E+01 -.742E+00 0.864E+00 0.305E-04 0.793E-05 -.467E-06
-.268E+02 -.271E+02 0.255E+02 0.289E+02 0.285E+02 -.274E+02 -.209E+01 -.142E+01 0.185E+01 -.243E-04 0.442E-05 -.207E-04
-.184E+02 -.286E+02 -.248E+02 0.189E+02 0.295E+02 0.276E+02 -.506E+00 -.947E+00 -.277E+01 -.244E-04 0.211E-04 0.456E-05
-.704E+02 -.554E+02 0.126E+02 0.777E+02 0.587E+02 -.144E+02 -.731E+01 -.327E+01 0.182E+01 -.281E-03 -.320E-04 0.103E-03
-----------------------------------------------------------------------------------------------
-.208E+02 -.965E+01 -.233E+02 0.142E-13 -.213E-13 -.266E-13 0.208E+02 0.966E+01 0.233E+02 -.779E-03 0.114E-02 0.902E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65311 2.52851 4.76565 -0.204489 -0.080613 0.094638
5.56210 4.76675 3.54148 0.032462 -0.192938 0.038117
3.25181 3.77676 6.70359 0.117054 -0.253112 -0.135079
2.67136 6.42479 6.28613 0.075278 -0.058729 -0.003831
3.27314 2.51003 5.65820 0.087385 0.116287 0.045753
5.97567 3.35302 4.27528 0.139139 0.187996 -0.129724
2.57049 5.13594 7.31818 -0.101808 0.222802 0.051606
5.37247 6.39399 3.63787 0.025029 0.097280 0.017662
3.25636 1.24772 6.43846 0.009183 -0.036247 0.024834
2.11196 2.59862 4.73556 -0.055837 0.000239 -0.051447
6.67351 2.51654 3.27093 0.010603 -0.037118 -0.017564
6.83964 3.66208 5.44798 0.004146 -0.004551 0.047165
1.11341 4.93407 7.50494 -0.046898 -0.005066 0.014714
3.28353 5.40286 8.59671 0.013602 0.008230 0.008855
3.98843 6.74826 3.23082 -0.053169 0.033837 -0.051127
6.36765 7.07172 2.75953 -0.009939 -0.002099 0.003909
5.58526 6.86240 5.04946 -0.015293 -0.009988 0.009342
3.55097 6.79112 6.08980 -0.026449 0.013790 0.032179
-----------------------------------------------------------------------------------
total drift: 0.012051 0.009603 -0.000294
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4338917209 eV
energy without entropy= -90.4557940822 energy(sigma->0) = -90.44119251
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.979 0.005 4.219
2 1.233 2.976 0.005 4.214
3 1.235 2.979 0.004 4.218
4 1.246 2.943 0.010 4.199
5 0.671 0.957 0.306 1.934
6 0.671 0.960 0.310 1.941
7 0.675 0.964 0.303 1.942
8 0.687 0.981 0.207 1.875
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.316
User time (sec): 161.424
System time (sec): 0.892
Elapsed time (sec): 162.473
Maximum memory used (kb): 883032.
Average memory used (kb): N/A
Minor page faults: 162184
Major page faults: 0
Voluntary context switches: 3339