./iterations/neb0_image05_iter253_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 08:18:54
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.261 0.490- 6 1.64 5 1.64
2 0.588 0.503 0.520- 6 1.65 8 1.66
3 0.259 0.365 0.622- 5 1.63 7 1.65
4 0.169 0.603 0.528- 18 0.98 7 1.65
5 0.325 0.230 0.559- 10 1.49 9 1.50 3 1.63 1 1.64
6 0.610 0.347 0.473- 12 1.49 11 1.49 1 1.64 2 1.65
7 0.236 0.525 0.657- 14 1.49 13 1.49 4 1.65 3 1.65
8 0.577 0.657 0.457- 17 1.49 15 1.49 16 1.51 2 1.66
9 0.340 0.129 0.669- 5 1.50
10 0.237 0.181 0.448- 5 1.49
11 0.648 0.341 0.328- 6 1.49
12 0.715 0.286 0.557- 6 1.49
13 0.136 0.535 0.767- 7 1.49
14 0.365 0.589 0.696- 7 1.49
15 0.523 0.752 0.558- 8 1.49
16 0.479 0.650 0.342- 8 1.51
17 0.710 0.708 0.414- 8 1.49
18 0.223 0.610 0.447- 4 0.98
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)
0.470631990 0.261470400 0.490437020
0.588475790 0.503443250 0.520113400
0.258914100 0.364900610 0.621695280
0.168865190 0.602926310 0.527570170
0.324514580 0.229566900 0.558687670
0.609569700 0.347140030 0.472508610
0.236201720 0.524927050 0.656964900
0.576715800 0.656798710 0.456721010
0.339546680 0.129196360 0.669086390
0.237445920 0.181050370 0.447652510
0.647885770 0.341044440 0.328342000
0.715262500 0.286188180 0.557308430
0.136236990 0.535113950 0.767486420
0.364823850 0.588992580 0.696023180
0.523214900 0.751999500 0.558392410
0.479208240 0.649884760 0.341690140
0.709879590 0.707756770 0.413821840
0.222692740 0.610117920 0.446556830
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)
0.47063199 0.26147040 0.49043702
0.58847579 0.50344325 0.52011340
0.25891410 0.36490061 0.62169528
0.16886519 0.60292631 0.52757017
0.32451458 0.22956690 0.55868767
0.60956970 0.34714003 0.47250861
0.23620172 0.52492705 0.65696490
0.57671580 0.65679871 0.45672101
0.33954668 0.12919636 0.66908639
0.23744592 0.18105037 0.44765251
0.64788577 0.34104444 0.32834200
0.71526250 0.28618818 0.55730843
0.13623699 0.53511395 0.76748642
0.36482385 0.58899258 0.69602318
0.52321490 0.75199950 0.55839241
0.47920824 0.64988476 0.34169014
0.70987959 0.70775677 0.41382184
0.22269274 0.61011792 0.44655683
position of ions in cartesian coordinates (Angst):
4.70631990 2.61470400 4.90437020
5.88475790 5.03443250 5.20113400
2.58914100 3.64900610 6.21695280
1.68865190 6.02926310 5.27570170
3.24514580 2.29566900 5.58687670
6.09569700 3.47140030 4.72508610
2.36201720 5.24927050 6.56964900
5.76715800 6.56798710 4.56721010
3.39546680 1.29196360 6.69086390
2.37445920 1.81050370 4.47652510
6.47885770 3.41044440 3.28342000
7.15262500 2.86188180 5.57308430
1.36236990 5.35113950 7.67486420
3.64823850 5.88992580 6.96023180
5.23214900 7.51999500 5.58392410
4.79208240 6.49884760 3.41690140
7.09879590 7.07756770 4.13821840
2.22692740 6.10117920 4.46556830
--------------------------------------------------------------------------------------------------------
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 1342
Maximum index for augmentation-charges 4068 (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) : 0.3667165E+03 (-0.1429518E+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 = 895.01059272
-Hartree energ DENC = -2691.50040683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78458049
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00250027
eigenvalues EBANDS = -269.30559218
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.71649246 eV
energy without entropy = 366.71399219 energy(sigma->0) = 366.71565904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3623764E+03 (-0.3483473E+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 = 895.01059272
-Hartree energ DENC = -2691.50040683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78458049
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00153938
eigenvalues EBANDS = -631.68106117
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.34006258 eV
energy without entropy = 4.33852320 energy(sigma->0) = 4.33954945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9980687E+02 (-0.9946069E+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 = 895.01059272
-Hartree energ DENC = -2691.50040683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78458049
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01649526
eigenvalues EBANDS = -731.50288272
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.46680309 eV
energy without entropy = -95.48329835 energy(sigma->0) = -95.47230151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4625567E+01 (-0.4614962E+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 = 895.01059272
-Hartree energ DENC = -2691.50040683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78458049
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02065005
eigenvalues EBANDS = -736.13260407
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.09236965 eV
energy without entropy = -100.11301970 energy(sigma->0) = -100.09925300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8978196E-01 (-0.8974044E-01)
number of electron 50.0000188 magnetization
augmentation part 2.6708300 magnetization
Broyden mixing:
rms(total) = 0.22079E+01 rms(broyden)= 0.22068E+01
rms(prec ) = 0.27193E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.01059272
-Hartree energ DENC = -2691.50040683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78458049
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02033111
eigenvalues EBANDS = -736.22206709
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18215161 eV
energy without entropy = -100.20248272 energy(sigma->0) = -100.18892865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8585710E+01 (-0.3115556E+01)
number of electron 50.0000160 magnetization
augmentation part 2.1039546 magnetization
Broyden mixing:
rms(total) = 0.11611E+01 rms(broyden)= 0.11607E+01
rms(prec ) = 0.12946E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1587
1.1587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.01059272
-Hartree energ DENC = -2794.05057611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.52564447
PAW double counting = 3085.07124014 -3023.47161591
entropy T*S EENTRO = 0.02349048
eigenvalues EBANDS = -630.34036829
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.59644131 eV
energy without entropy = -91.61993179 energy(sigma->0) = -91.60427147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8073385E+00 (-0.1754238E+00)
number of electron 50.0000156 magnetization
augmentation part 2.0206222 magnetization
Broyden mixing:
rms(total) = 0.48154E+00 rms(broyden)= 0.48147E+00
rms(prec ) = 0.58757E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2595
1.1351 1.3840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.01059272
-Hartree energ DENC = -2819.50509046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.56712211
PAW double counting = 4664.96454681 -4603.45725188
entropy T*S EENTRO = 0.02118407
eigenvalues EBANDS = -606.02535734
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.78910277 eV
energy without entropy = -90.81028684 energy(sigma->0) = -90.79616412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3746845E+00 (-0.5400963E-01)
number of electron 50.0000157 magnetization
augmentation part 2.0424496 magnetization
Broyden mixing:
rms(total) = 0.16709E+00 rms(broyden)= 0.16707E+00
rms(prec ) = 0.22856E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4650
2.1953 1.0998 1.0998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.01059272
-Hartree energ DENC = -2834.61001318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.80407450
PAW double counting = 5370.39029370 -5308.88841947
entropy T*S EENTRO = 0.02013800
eigenvalues EBANDS = -591.77623579
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41441831 eV
energy without entropy = -90.43455632 energy(sigma->0) = -90.42113098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8721940E-01 (-0.1272012E-01)
number of electron 50.0000156 magnetization
augmentation part 2.0453755 magnetization
Broyden mixing:
rms(total) = 0.42920E-01 rms(broyden)= 0.42896E-01
rms(prec ) = 0.86862E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5138
2.3849 1.1038 1.1038 1.4628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.01059272
-Hartree energ DENC = -2850.48251003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.81842282
PAW double counting = 5667.65566097 -5606.21146224
entropy T*S EENTRO = 0.02149085
eigenvalues EBANDS = -576.77454520
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32719891 eV
energy without entropy = -90.34868976 energy(sigma->0) = -90.33436253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7996793E-02 (-0.4218662E-02)
number of electron 50.0000155 magnetization
augmentation part 2.0354491 magnetization
Broyden mixing:
rms(total) = 0.32387E-01 rms(broyden)= 0.32362E-01
rms(prec ) = 0.58330E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5378
2.2206 2.2206 0.9515 1.1481 1.1481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.01059272
-Hartree energ DENC = -2858.84109635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.17165083
PAW double counting = 5702.63854752 -5641.20902442
entropy T*S EENTRO = 0.02471813
eigenvalues EBANDS = -568.74974175
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31920212 eV
energy without entropy = -90.34392025 energy(sigma->0) = -90.32744149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2080172E-02 (-0.8737976E-03)
number of electron 50.0000156 magnetization
augmentation part 2.0397302 magnetization
Broyden mixing:
rms(total) = 0.12882E-01 rms(broyden)= 0.12870E-01
rms(prec ) = 0.36206E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5443
2.6544 1.9652 1.0144 1.2266 1.2026 1.2026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.01059272
-Hartree energ DENC = -2859.80047581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10568065
PAW double counting = 5645.05641210 -5583.59068477
entropy T*S EENTRO = 0.02640825
eigenvalues EBANDS = -567.76436663
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32128229 eV
energy without entropy = -90.34769054 energy(sigma->0) = -90.33008504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2002824E-02 (-0.8202771E-03)
number of electron 50.0000156 magnetization
augmentation part 2.0408010 magnetization
Broyden mixing:
rms(total) = 0.18874E-01 rms(broyden)= 0.18848E-01
rms(prec ) = 0.31325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4022
2.6305 2.3024 1.1240 1.1240 1.0263 1.0263 0.5820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.01059272
-Hartree energ DENC = -2862.92653077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21223000
PAW double counting = 5656.65910187 -5595.18838166
entropy T*S EENTRO = 0.02462503
eigenvalues EBANDS = -564.75007349
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32328511 eV
energy without entropy = -90.34791014 energy(sigma->0) = -90.33149346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.7872022E-03 (-0.8431365E-04)
number of electron 50.0000156 magnetization
augmentation part 2.0402777 magnetization
Broyden mixing:
rms(total) = 0.10650E-01 rms(broyden)= 0.10642E-01
rms(prec ) = 0.21542E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4548
2.8454 2.5358 1.1654 1.1654 1.1527 1.1527 0.9332 0.6876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.01059272
-Hartree energ DENC = -2863.16065692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20078157
PAW double counting = 5646.41984031 -5584.94707305
entropy T*S EENTRO = 0.02554091
eigenvalues EBANDS = -564.50824906
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32407232 eV
energy without entropy = -90.34961323 energy(sigma->0) = -90.33258595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.4508517E-02 (-0.5701761E-03)
number of electron 50.0000156 magnetization
augmentation part 2.0386364 magnetization
Broyden mixing:
rms(total) = 0.14941E-01 rms(broyden)= 0.14926E-01
rms(prec ) = 0.21986E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4949
3.1765 2.5068 2.0491 1.1195 1.1195 0.9411 0.9411 0.9481 0.6522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.01059272
-Hartree energ DENC = -2864.74259107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21910596
PAW double counting = 5639.74533626 -5578.26865701
entropy T*S EENTRO = 0.02609485
eigenvalues EBANDS = -562.95361374
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32858083 eV
energy without entropy = -90.35467568 energy(sigma->0) = -90.33727912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 754
total energy-change (2. order) :-0.1661392E-02 (-0.9718455E-04)
number of electron 50.0000156 magnetization
augmentation part 2.0382038 magnetization
Broyden mixing:
rms(total) = 0.94364E-02 rms(broyden)= 0.94344E-02
rms(prec ) = 0.13423E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5207
3.6950 2.5343 2.1350 0.9316 0.9316 1.1247 1.1247 1.1253 0.9257 0.6789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.01059272
-Hartree energ DENC = -2865.45511993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23681111
PAW double counting = 5646.07947277 -5584.60267015
entropy T*S EENTRO = 0.02555177
eigenvalues EBANDS = -562.26003172
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33024223 eV
energy without entropy = -90.35579400 energy(sigma->0) = -90.33875948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1904171E-02 (-0.1732271E-03)
number of electron 50.0000156 magnetization
augmentation part 2.0391837 magnetization
Broyden mixing:
rms(total) = 0.28314E-02 rms(broyden)= 0.28099E-02
rms(prec ) = 0.56347E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6463
4.9412 2.7126 2.2138 1.4964 0.9368 0.9368 1.1017 1.1017 1.0541 0.9370
0.6767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.01059272
-Hartree energ DENC = -2865.72522151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23532183
PAW double counting = 5643.87979128 -5582.40162331
entropy T*S EENTRO = 0.02528821
eigenvalues EBANDS = -561.99144682
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33214640 eV
energy without entropy = -90.35743461 energy(sigma->0) = -90.34057580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1652540E-02 (-0.3379187E-04)
number of electron 50.0000156 magnetization
augmentation part 2.0392197 magnetization
Broyden mixing:
rms(total) = 0.41048E-02 rms(broyden)= 0.41034E-02
rms(prec ) = 0.57795E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6484
5.5660 2.7081 2.3738 0.9214 0.9214 1.3218 1.1037 1.1037 1.0965 1.0965
0.8972 0.6705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.01059272
-Hartree energ DENC = -2865.96969584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23550741
PAW double counting = 5643.69884397 -5582.22115550
entropy T*S EENTRO = 0.02529390
eigenvalues EBANDS = -561.74833680
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33379894 eV
energy without entropy = -90.35909284 energy(sigma->0) = -90.34223024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.5098683E-03 (-0.7797531E-05)
number of electron 50.0000156 magnetization
augmentation part 2.0390054 magnetization
Broyden mixing:
rms(total) = 0.18632E-02 rms(broyden)= 0.18616E-02
rms(prec ) = 0.28578E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7072
6.1069 2.8335 1.9850 1.9850 0.9572 0.9572 1.3254 1.3254 1.1173 1.1173
0.9764 0.8120 0.6944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.01059272
-Hartree energ DENC = -2866.05435059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23687396
PAW double counting = 5645.44581610 -5583.96872671
entropy T*S EENTRO = 0.02540440
eigenvalues EBANDS = -561.66506989
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33430880 eV
energy without entropy = -90.35971321 energy(sigma->0) = -90.34277694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.7473086E-03 (-0.1325859E-04)
number of electron 50.0000156 magnetization
augmentation part 2.0390688 magnetization
Broyden mixing:
rms(total) = 0.11645E-02 rms(broyden)= 0.11634E-02
rms(prec ) = 0.16680E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7975
7.0943 3.3678 2.5954 2.1155 1.3965 0.9532 0.9532 1.1109 1.1109 1.0109
1.0109 0.9020 0.8532 0.6909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.01059272
-Hartree energ DENC = -2866.01463408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23105280
PAW double counting = 5644.85985994 -5583.38273721
entropy T*S EENTRO = 0.02536056
eigenvalues EBANDS = -561.69970204
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33505611 eV
energy without entropy = -90.36041667 energy(sigma->0) = -90.34350963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.1609759E-03 (-0.2148560E-05)
number of electron 50.0000156 magnetization
augmentation part 2.0389785 magnetization
Broyden mixing:
rms(total) = 0.79533E-03 rms(broyden)= 0.79488E-03
rms(prec ) = 0.10598E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7778
7.4059 3.5184 2.5982 2.1665 1.4157 0.9618 0.9618 1.0530 1.0530 1.1125
1.1125 0.9275 0.8492 0.8492 0.6822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.01059272
-Hartree energ DENC = -2866.03194335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23166713
PAW double counting = 5645.37604500 -5583.89911709
entropy T*S EENTRO = 0.02540086
eigenvalues EBANDS = -561.68301355
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33521709 eV
energy without entropy = -90.36061794 energy(sigma->0) = -90.34368404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.6773517E-04 (-0.9162415E-06)
number of electron 50.0000156 magnetization
augmentation part 2.0389448 magnetization
Broyden mixing:
rms(total) = 0.51175E-03 rms(broyden)= 0.51151E-03
rms(prec ) = 0.70076E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8003
7.5479 3.7870 2.5951 2.2610 0.9572 0.9572 1.1206 1.1206 1.3702 1.2261
1.2261 1.0940 1.0940 0.8800 0.8800 0.6880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.01059272
-Hartree energ DENC = -2866.02665096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23164704
PAW double counting = 5645.16664022 -5583.68967050
entropy T*S EENTRO = 0.02542033
eigenvalues EBANDS = -561.68841487
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33528482 eV
energy without entropy = -90.36070515 energy(sigma->0) = -90.34375827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 449
total energy-change (2. order) :-0.6219430E-04 (-0.6797255E-06)
number of electron 50.0000156 magnetization
augmentation part 2.0389354 magnetization
Broyden mixing:
rms(total) = 0.24556E-03 rms(broyden)= 0.24549E-03
rms(prec ) = 0.35393E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8837
7.8712 4.5867 2.7572 2.5576 1.9317 1.4779 0.9550 0.9550 1.1213 1.1213
1.1325 1.1325 0.9660 0.9660 0.9024 0.9024 0.6856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.01059272
-Hartree energ DENC = -2866.01556804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23133053
PAW double counting = 5644.81392011 -5583.33681604
entropy T*S EENTRO = 0.02541991
eigenvalues EBANDS = -561.69937740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33534702 eV
energy without entropy = -90.36076693 energy(sigma->0) = -90.34382032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.1849467E-04 (-0.5617188E-06)
number of electron 50.0000156 magnetization
augmentation part 2.0389677 magnetization
Broyden mixing:
rms(total) = 0.17404E-03 rms(broyden)= 0.17374E-03
rms(prec ) = 0.22498E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8124
7.8563 4.6300 2.6516 2.6332 1.9311 0.9530 0.9530 1.1053 1.1053 1.3980
1.1111 1.1111 0.9958 0.9958 0.9007 0.9007 0.6827 0.7084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.01059272
-Hartree energ DENC = -2866.00833430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23109008
PAW double counting = 5644.62367967 -5583.14647189
entropy T*S EENTRO = 0.02541357
eigenvalues EBANDS = -561.70648656
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33536551 eV
energy without entropy = -90.36077908 energy(sigma->0) = -90.34383670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1363939E-05 (-0.8994685E-07)
number of electron 50.0000156 magnetization
augmentation part 2.0389677 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.01059272
-Hartree energ DENC = -2866.00938099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23113414
PAW double counting = 5644.66431951 -5583.18716755
entropy T*S EENTRO = 0.02541736
eigenvalues EBANDS = -561.70543326
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33536688 eV
energy without entropy = -90.36078424 energy(sigma->0) = -90.34383933
--------------------------------------------------------------------------------------------------------
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 -79.7669 2 -79.7613 3 -79.5574 4 -79.4400 5 -93.1562
6 -93.2179 7 -92.8381 8 -92.9254 9 -39.7253 10 -39.6631
11 -39.7615 12 -39.7414 13 -39.3660 14 -39.3466 15 -39.8120
16 -39.8589 17 -39.8696 18 -43.7629
E-fermi : -5.7889 XC(G=0): -2.6455 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1582 2.00000
2 -23.9275 2.00000
3 -23.6242 2.00000
4 -23.2747 2.00000
5 -14.1026 2.00000
6 -13.3827 2.00000
7 -12.5175 2.00000
8 -11.5889 2.00000
9 -10.5672 2.00000
10 -9.6534 2.00000
11 -9.5670 2.00000
12 -9.2480 2.00000
13 -8.8875 2.00000
14 -8.7313 2.00000
15 -8.4314 2.00000
16 -8.0492 2.00000
17 -7.7951 2.00000
18 -7.7067 2.00000
19 -7.2379 2.00000
20 -6.8629 2.00000
21 -6.7328 2.00000
22 -6.5642 2.00000
23 -6.2984 2.00187
24 -5.9952 2.05619
25 -5.9360 1.94329
26 -0.1008 0.00000
27 0.0560 0.00000
28 0.3448 0.00000
29 0.5917 0.00000
30 0.6754 0.00000
31 1.3354 0.00000
32 1.3972 0.00000
33 1.5201 0.00000
34 1.6815 0.00000
35 1.7321 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1586 2.00000
2 -23.9280 2.00000
3 -23.6245 2.00000
4 -23.2752 2.00000
5 -14.1028 2.00000
6 -13.3832 2.00000
7 -12.5180 2.00000
8 -11.5889 2.00000
9 -10.5681 2.00000
10 -9.6523 2.00000
11 -9.5663 2.00000
12 -9.2473 2.00000
13 -8.8926 2.00000
14 -8.7324 2.00000
15 -8.4303 2.00000
16 -8.0554 2.00000
17 -7.7925 2.00000
18 -7.7023 2.00000
19 -7.2398 2.00000
20 -6.8664 2.00000
21 -6.7330 2.00000
22 -6.5661 2.00000
23 -6.2994 2.00183
24 -5.9948 2.05592
25 -5.9379 1.94944
26 -0.0295 0.00000
27 0.2064 0.00000
28 0.3296 0.00000
29 0.5686 0.00000
30 0.8277 0.00000
31 0.9257 0.00000
32 1.2652 0.00000
33 1.5301 0.00000
34 1.6097 0.00000
35 1.6994 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1586 2.00000
2 -23.9279 2.00000
3 -23.6247 2.00000
4 -23.2752 2.00000
5 -14.1025 2.00000
6 -13.3833 2.00000
7 -12.5188 2.00000
8 -11.5889 2.00000
9 -10.5638 2.00000
10 -9.6615 2.00000
11 -9.5648 2.00000
12 -9.2471 2.00000
13 -8.8855 2.00000
14 -8.7329 2.00000
15 -8.4349 2.00000
16 -8.0549 2.00000
17 -7.7957 2.00000
18 -7.7032 2.00000
19 -7.2385 2.00000
20 -6.8592 2.00000
21 -6.7363 2.00000
22 -6.5636 2.00000
23 -6.3014 2.00174
24 -5.9946 2.05568
25 -5.9338 1.93640
26 -0.0846 0.00000
27 0.1432 0.00000
28 0.5281 0.00000
29 0.5334 0.00000
30 0.6424 0.00000
31 1.0206 0.00000
32 1.3413 0.00000
33 1.4852 0.00000
34 1.6097 0.00000
35 1.6972 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1587 2.00000
2 -23.9280 2.00000
3 -23.6246 2.00000
4 -23.2752 2.00000
5 -14.1028 2.00000
6 -13.3830 2.00000
7 -12.5180 2.00000
8 -11.5895 2.00000
9 -10.5674 2.00000
10 -9.6537 2.00000
11 -9.5674 2.00000
12 -9.2484 2.00000
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20 -6.8639 2.00000
21 -6.7333 2.00000
22 -6.5651 2.00000
23 -6.2991 2.00184
24 -5.9959 2.05679
25 -5.9367 1.94573
26 -0.1009 0.00000
27 0.0632 0.00000
28 0.4707 0.00000
29 0.6606 0.00000
30 0.7331 0.00000
31 0.9398 0.00000
32 1.3813 0.00000
33 1.4785 0.00000
34 1.6177 0.00000
35 1.6683 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1585 2.00000
2 -23.9280 2.00000
3 -23.6247 2.00000
4 -23.2752 2.00000
5 -14.1025 2.00000
6 -13.3834 2.00000
7 -12.5189 2.00000
8 -11.5885 2.00000
9 -10.5643 2.00000
10 -9.6599 2.00000
11 -9.5637 2.00000
12 -9.2461 2.00000
13 -8.8900 2.00000
14 -8.7336 2.00000
15 -8.4331 2.00000
16 -8.0608 2.00000
17 -7.7926 2.00000
18 -7.6981 2.00000
19 -7.2397 2.00000
20 -6.8616 2.00000
21 -6.7359 2.00000
22 -6.5646 2.00000
23 -6.3015 2.00174
24 -5.9933 2.05456
25 -5.9353 1.94109
26 -0.0055 0.00000
27 0.2444 0.00000
28 0.4941 0.00000
29 0.6162 0.00000
30 0.7102 0.00000
31 1.0484 0.00000
32 1.2262 0.00000
33 1.2774 0.00000
34 1.4078 0.00000
35 1.5476 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1585 2.00000
2 -23.9279 2.00000
3 -23.6246 2.00000
4 -23.2753 2.00000
5 -14.1025 2.00000
6 -13.3833 2.00000
7 -12.5188 2.00000
8 -11.5890 2.00000
9 -10.5637 2.00000
10 -9.6614 2.00000
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13 -8.8854 2.00000
14 -8.7329 2.00000
15 -8.4350 2.00000
16 -8.0549 2.00000
17 -7.7956 2.00000
18 -7.7030 2.00000
19 -7.2385 2.00000
20 -6.8592 2.00000
21 -6.7360 2.00000
22 -6.5638 2.00000
23 -6.3014 2.00174
24 -5.9945 2.05561
25 -5.9338 1.93643
26 -0.0829 0.00000
27 0.1186 0.00000
28 0.5508 0.00000
29 0.7186 0.00000
30 0.8103 0.00000
31 0.9760 0.00000
32 1.0998 0.00000
33 1.3515 0.00000
34 1.4254 0.00000
35 1.5966 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1585 2.00000
2 -23.9282 2.00000
3 -23.6245 2.00000
4 -23.2752 2.00000
5 -14.1028 2.00000
6 -13.3832 2.00000
7 -12.5179 2.00000
8 -11.5889 2.00000
9 -10.5681 2.00000
10 -9.6523 2.00000
11 -9.5663 2.00000
12 -9.2473 2.00000
13 -8.8925 2.00000
14 -8.7326 2.00000
15 -8.4304 2.00000
16 -8.0555 2.00000
17 -7.7925 2.00000
18 -7.7021 2.00000
19 -7.2396 2.00000
20 -6.8665 2.00000
21 -6.7329 2.00000
22 -6.5659 2.00000
23 -6.2994 2.00183
24 -5.9947 2.05582
25 -5.9379 1.94945
26 -0.0309 0.00000
27 0.1738 0.00000
28 0.4676 0.00000
29 0.5924 0.00000
30 0.9287 0.00000
31 1.0130 0.00000
32 1.0964 0.00000
33 1.2845 0.00000
34 1.5223 0.00000
35 1.6195 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1581 2.00000
2 -23.9276 2.00000
3 -23.6243 2.00000
4 -23.2748 2.00000
5 -14.1023 2.00000
6 -13.3833 2.00000
7 -12.5186 2.00000
8 -11.5881 2.00000
9 -10.5639 2.00000
10 -9.6596 2.00000
11 -9.5635 2.00000
12 -9.2457 2.00000
13 -8.8898 2.00000
14 -8.7332 2.00000
15 -8.4329 2.00000
16 -8.0603 2.00000
17 -7.7919 2.00000
18 -7.6976 2.00000
19 -7.2391 2.00000
20 -6.8613 2.00000
21 -6.7349 2.00000
22 -6.5642 2.00000
23 -6.3009 2.00176
24 -5.9928 2.05412
25 -5.9346 1.93913
26 0.0017 0.00000
27 0.1891 0.00000
28 0.5422 0.00000
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30 0.8941 0.00000
31 1.0715 0.00000
32 1.1764 0.00000
33 1.2117 0.00000
34 1.2686 0.00000
35 1.4668 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
13.694 -16.780 -0.026 -0.025 0.002 0.032 0.031 -0.003
-16.780 20.592 0.033 0.031 -0.003 -0.041 -0.040 0.004
-0.026 0.033 -10.267 0.012 -0.056 12.686 -0.016 0.075
-0.025 0.031 0.012 -10.252 0.043 -0.016 12.666 -0.057
0.002 -0.003 -0.056 0.043 -10.372 0.075 -0.057 12.825
0.032 -0.041 12.686 -0.016 0.075 -15.593 0.021 -0.100
0.031 -0.040 -0.016 12.666 -0.057 0.021 -15.567 0.077
-0.003 0.004 0.075 -0.057 12.825 -0.100 0.077 -15.781
total augmentation occupancy for first ion, spin component: 1
3.016 0.576 0.091 0.083 -0.011 0.037 0.034 -0.004
0.576 0.139 0.083 0.080 -0.007 0.016 0.015 -0.002
0.091 0.083 2.272 -0.025 0.111 0.283 -0.016 0.077
0.083 0.080 -0.025 2.250 -0.084 -0.016 0.264 -0.059
-0.011 -0.007 0.111 -0.084 2.496 0.076 -0.059 0.429
0.037 0.016 0.283 -0.016 0.076 0.040 -0.005 0.022
0.034 0.015 -0.016 0.264 -0.059 -0.005 0.036 -0.016
-0.004 -0.002 0.077 -0.059 0.429 0.022 -0.016 0.082
------------------------ 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 695.52813 930.10706 -730.62654 -63.52554 -40.69284 -346.48117
Hartree 1367.45154 1381.35593 117.20768 -40.68448 -24.72065 -231.12780
E(xc) -203.96430 -203.38333 -204.11542 -0.06477 -0.04189 -0.35577
Local -2645.89806 -2872.76709 32.05732 101.47229 62.67500 560.77503
n-local 16.02096 15.87694 16.92939 0.42433 -0.08553 0.14404
augment 7.58917 7.03541 7.15107 0.05003 0.15111 0.88188
Kinetic 752.51130 729.63036 750.04977 1.96898 2.41852 16.06868
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2281975 -4.6116668 -3.8136881 -0.3591558 -0.2962732 -0.0951030
in kB -5.1721449 -7.3887080 -6.1102046 -0.5754312 -0.4746822 -0.1523718
external PRESSURE = -6.2236858 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
-----------------------------------------------------------------------------------------------
-.446E+02 0.155E+03 0.794E+02 0.456E+02 -.165E+03 -.895E+02 -.764E+00 0.105E+02 0.101E+02 -.425E-03 -.723E-03 -.199E-05
-.981E+02 -.701E+02 -.618E+02 0.965E+02 0.710E+02 0.832E+02 0.174E+01 -.760E+00 -.216E+02 0.431E-03 -.399E-03 0.633E-03
0.109E+03 0.680E+02 -.100E+03 -.119E+03 -.711E+02 0.106E+03 0.946E+01 0.326E+01 -.568E+01 0.451E-03 -.210E-02 -.688E-04
0.149E+03 -.135E+03 0.630E+02 -.185E+03 0.147E+03 -.551E+02 0.358E+02 -.119E+02 -.807E+01 0.159E-03 0.269E-03 -.775E-03
0.712E+02 0.164E+03 -.918E+01 -.731E+02 -.166E+03 0.902E+01 0.184E+01 0.231E+01 0.126E+00 -.387E-04 -.435E-03 0.184E-03
-.146E+03 0.702E+02 0.586E+02 0.149E+03 -.715E+02 -.599E+02 -.355E+01 0.122E+01 0.138E+01 0.269E-03 -.622E-03 -.944E-04
0.224E+02 -.733E+02 -.143E+03 -.218E+02 0.765E+02 0.145E+03 -.719E+00 -.335E+01 -.220E+01 -.322E-03 -.218E-03 -.350E-03
-.319E+02 -.140E+03 0.582E+02 0.316E+02 0.144E+03 -.595E+02 0.663E-01 -.355E+01 0.132E+01 0.766E-04 0.455E-03 -.242E-03
0.211E+01 0.391E+02 -.342E+02 -.179E+01 -.411E+02 0.364E+02 -.296E+00 0.207E+01 -.230E+01 0.116E-04 -.213E-04 0.325E-04
0.314E+02 0.284E+02 0.330E+02 -.332E+02 -.295E+02 -.353E+02 0.184E+01 0.100E+01 0.236E+01 0.982E-04 -.132E-04 0.559E-04
-.232E+02 0.101E+02 0.482E+02 0.239E+02 -.102E+02 -.512E+02 -.815E+00 0.162E+00 0.303E+01 0.159E-04 -.778E-04 -.447E-04
-.400E+02 0.243E+02 -.202E+02 0.422E+02 -.256E+02 0.220E+02 -.228E+01 0.131E+01 -.182E+01 -.339E-05 -.187E-05 0.187E-04
0.295E+02 -.928E+01 -.440E+02 -.315E+02 0.947E+01 0.461E+02 0.211E+01 -.224E+00 -.234E+01 -.173E-03 -.331E-04 0.162E-03
-.222E+02 -.280E+02 -.342E+02 0.249E+02 0.292E+02 0.350E+02 -.271E+01 -.139E+01 -.850E+00 0.194E-03 0.103E-03 0.106E-03
0.171E+01 -.359E+02 -.200E+02 -.283E+01 0.378E+02 0.222E+02 0.112E+01 -.202E+01 -.212E+01 -.223E-04 0.145E-03 0.220E-04
0.140E+02 -.163E+02 0.405E+02 -.157E+02 0.162E+02 -.427E+02 0.190E+01 0.135E+00 0.227E+01 -.245E-04 0.538E-04 -.869E-04
-.325E+02 -.243E+02 0.166E+02 0.354E+02 0.253E+02 -.176E+02 -.282E+01 -.110E+01 0.871E+00 -.170E-04 0.252E-04 -.398E-04
-.299E+02 -.234E+02 0.878E+02 0.340E+02 0.242E+02 -.944E+02 -.427E+01 -.720E+00 0.688E+01 -.180E-03 -.912E-05 0.213E-03
-----------------------------------------------------------------------------------------------
-.376E+02 0.309E+01 0.186E+02 -.711E-13 0.888E-13 -.284E-13 0.376E+02 -.308E+01 -.186E+02 0.500E-03 -.360E-02 -.277E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70632 2.61470 4.90437 0.160496 0.006459 0.035515
5.88476 5.03443 5.20113 0.094376 0.170840 -0.114759
2.58914 3.64901 6.21695 0.000641 0.195339 0.205759
1.68865 6.02926 5.27570 0.072910 0.013191 -0.199203
3.24515 2.29567 5.58688 -0.013266 0.174572 -0.035085
6.09570 3.47140 4.72509 -0.072780 -0.064574 0.030072
2.36202 5.24927 6.56965 -0.185074 -0.156827 0.113910
5.76716 6.56799 4.56721 -0.211919 -0.157301 0.011750
3.39547 1.29196 6.69086 0.026415 0.088786 -0.178078
2.37446 1.81050 4.47653 0.008126 -0.065005 0.107603
6.47886 3.41044 3.28342 -0.053444 0.049774 0.020111
7.15263 2.86188 5.57308 -0.008900 0.015333 0.059646
1.36237 5.35114 7.67486 0.070973 -0.036748 -0.198827
3.64824 5.88993 6.96023 0.032754 -0.154948 -0.040366
5.23215 7.51999 5.58392 -0.007332 -0.147424 0.036958
4.79208 6.49885 3.41690 0.187963 0.103197 0.075761
7.09880 7.07757 4.13822 0.018106 -0.084875 -0.128134
2.22693 6.10118 4.46557 -0.120046 0.050212 0.197367
-----------------------------------------------------------------------------------
total drift: 0.012932 0.009298 0.013475
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3353668776 eV
energy without entropy= -90.3607842365 energy(sigma->0) = -90.34383933
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.977 0.004 4.215
2 1.236 2.961 0.005 4.202
3 1.232 2.982 0.004 4.217
4 1.246 2.942 0.011 4.198
5 0.669 0.951 0.311 1.931
6 0.670 0.954 0.305 1.929
7 0.672 0.954 0.295 1.921
8 0.687 0.970 0.195 1.852
9 0.150 0.001 0.000 0.151
10 0.151 0.001 0.000 0.152
11 0.151 0.001 0.000 0.152
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.153 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.149 0.001 0.000 0.150
17 0.150 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.16 15.70 1.13 25.99
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): 160.341
User time (sec): 159.470
System time (sec): 0.872
Elapsed time (sec): 160.477
Maximum memory used (kb): 885792.
Average memory used (kb): N/A
Minor page faults: 180236
Major page faults: 0
Voluntary context switches: 2990