iterations/neb0_image06_iter110_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 01:36:35
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.470 0.226 0.491- 6 1.64 5 1.64
2 0.554 0.472 0.412- 6 1.61 8 1.63
3 0.324 0.353 0.677- 7 1.64 5 1.65
4 0.357 0.581 0.534- 7 1.65 8 1.70
5 0.330 0.223 0.577- 9 1.48 10 1.48 1 1.64 3 1.65
6 0.597 0.321 0.448- 11 1.48 12 1.49 2 1.61 1 1.64
7 0.295 0.515 0.672- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.496 0.621 0.446- 17 1.49 16 1.50 2 1.63 4 1.70
9 0.328 0.099 0.658- 5 1.48
10 0.215 0.228 0.484- 5 1.48
11 0.653 0.266 0.323- 6 1.48
12 0.696 0.324 0.560- 6 1.49
13 0.148 0.539 0.670- 7 1.49
14 0.359 0.576 0.791- 7 1.49
15 0.373 0.801 0.454-
16 0.495 0.680 0.308- 8 1.50
17 0.591 0.698 0.531- 8 1.49
18 0.329 0.751 0.497-
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)
0.470283390 0.226054230 0.491106760
0.553895310 0.471736860 0.412029110
0.323716760 0.353248530 0.677235420
0.356884320 0.580740410 0.533980830
0.330233420 0.222931860 0.576738800
0.597331160 0.320572120 0.448207140
0.294762870 0.514671480 0.671559320
0.496025110 0.620726850 0.445772500
0.327633390 0.099349130 0.658036850
0.214879400 0.228346290 0.483628230
0.653064950 0.265540710 0.322917720
0.695813180 0.323857690 0.560395430
0.147683040 0.539215930 0.669603840
0.359465520 0.575715880 0.791157840
0.373363650 0.800926780 0.453658860
0.494965040 0.679738630 0.307798960
0.591048840 0.697754310 0.530719980
0.329036760 0.751390270 0.496510420
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)
0.47028339 0.22605423 0.49110676
0.55389531 0.47173686 0.41202911
0.32371676 0.35324853 0.67723542
0.35688432 0.58074041 0.53398083
0.33023342 0.22293186 0.57673880
0.59733116 0.32057212 0.44820714
0.29476287 0.51467148 0.67155932
0.49602511 0.62072685 0.44577250
0.32763339 0.09934913 0.65803685
0.21487940 0.22834629 0.48362823
0.65306495 0.26554071 0.32291772
0.69581318 0.32385769 0.56039543
0.14768304 0.53921593 0.66960384
0.35946552 0.57571588 0.79115784
0.37336365 0.80092678 0.45365886
0.49496504 0.67973863 0.30779896
0.59104884 0.69775431 0.53071998
0.32903676 0.75139027 0.49651042
position of ions in cartesian coordinates (Angst):
4.70283390 2.26054230 4.91106760
5.53895310 4.71736860 4.12029110
3.23716760 3.53248530 6.77235420
3.56884320 5.80740410 5.33980830
3.30233420 2.22931860 5.76738800
5.97331160 3.20572120 4.48207140
2.94762870 5.14671480 6.71559320
4.96025110 6.20726850 4.45772500
3.27633390 0.99349130 6.58036850
2.14879400 2.28346290 4.83628230
6.53064950 2.65540710 3.22917720
6.95813180 3.23857690 5.60395430
1.47683040 5.39215930 6.69603840
3.59465520 5.75715880 7.91157840
3.73363650 8.00926780 4.53658860
4.94965040 6.79738630 3.07798960
5.91048840 6.97754310 5.30719980
3.29036760 7.51390270 4.96510420
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1347
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 : 632
total energy-change (2. order) : 0.3763363E+03 (-0.1431544E+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 = 1155.46392595
-Hartree energ DENC = -2944.41250597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.65233908
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00180432
eigenvalues EBANDS = -268.09410882
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.33627256 eV
energy without entropy = 376.33446824 energy(sigma->0) = 376.33567112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3724132E+03 (-0.3603820E+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 = 1155.46392595
-Hartree energ DENC = -2944.41250597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.65233908
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01060945
eigenvalues EBANDS = -640.51606515
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.92312136 eV
energy without entropy = 3.91251191 energy(sigma->0) = 3.91958488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9948930E+02 (-0.9915817E+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 = 1155.46392595
-Hartree energ DENC = -2944.41250597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.65233908
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01681419
eigenvalues EBANDS = -740.01157028
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.56617903 eV
energy without entropy = -95.58299323 energy(sigma->0) = -95.57178376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4721841E+01 (-0.4710891E+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 = 1155.46392595
-Hartree energ DENC = -2944.41250597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.65233908
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02234844
eigenvalues EBANDS = -744.73894597
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28802048 eV
energy without entropy = -100.31036891 energy(sigma->0) = -100.29546996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9680602E-01 (-0.9675697E-01)
number of electron 49.9999977 magnetization
augmentation part 2.7011001 magnetization
Broyden mixing:
rms(total) = 0.22692E+01 rms(broyden)= 0.22683E+01
rms(prec ) = 0.27699E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1155.46392595
-Hartree energ DENC = -2944.41250597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.65233908
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02194428
eigenvalues EBANDS = -744.83534784
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.38482650 eV
energy without entropy = -100.40677078 energy(sigma->0) = -100.39214126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 695
total energy-change (2. order) : 0.8610895E+01 (-0.3072732E+01)
number of electron 49.9999982 magnetization
augmentation part 2.1372699 magnetization
Broyden mixing:
rms(total) = 0.11826E+01 rms(broyden)= 0.11823E+01
rms(prec ) = 0.13137E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1956
1.1956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1155.46392595
-Hartree energ DENC = -3046.97429490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.37120779
PAW double counting = 3161.07977678 -3099.47234813
entropy T*S EENTRO = 0.02891781
eigenvalues EBANDS = -638.90626780
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.77393131 eV
energy without entropy = -91.80284912 energy(sigma->0) = -91.78357058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8352293E+00 (-0.1717982E+00)
number of electron 49.9999983 magnetization
augmentation part 2.0471126 magnetization
Broyden mixing:
rms(total) = 0.48054E+00 rms(broyden)= 0.48048E+00
rms(prec ) = 0.58479E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2753
1.1214 1.4292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1155.46392595
-Hartree energ DENC = -3074.46836953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.51900031
PAW double counting = 4882.42723481 -4820.95218372
entropy T*S EENTRO = 0.02873499
eigenvalues EBANDS = -612.59219605
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.93870204 eV
energy without entropy = -90.96743703 energy(sigma->0) = -90.94828037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3783451E+00 (-0.5138739E-01)
number of electron 49.9999982 magnetization
augmentation part 2.0664025 magnetization
Broyden mixing:
rms(total) = 0.16576E+00 rms(broyden)= 0.16575E+00
rms(prec ) = 0.22696E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4721
2.1931 1.1116 1.1116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1155.46392595
-Hartree energ DENC = -3090.41052770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.77087203
PAW double counting = 5640.69838978 -5579.22909759
entropy T*S EENTRO = 0.02578079
eigenvalues EBANDS = -597.51485138
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56035694 eV
energy without entropy = -90.58613772 energy(sigma->0) = -90.56895053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8976269E-01 (-0.1315022E-01)
number of electron 49.9999982 magnetization
augmentation part 2.0690580 magnetization
Broyden mixing:
rms(total) = 0.41945E-01 rms(broyden)= 0.41924E-01
rms(prec ) = 0.86401E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5330
2.3721 1.0975 1.0975 1.5647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1155.46392595
-Hartree energ DENC = -3106.69814267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77017143
PAW double counting = 5950.08874673 -5888.67110859
entropy T*S EENTRO = 0.02348014
eigenvalues EBANDS = -582.08281844
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47059425 eV
energy without entropy = -90.49407438 energy(sigma->0) = -90.47842096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.8937201E-02 (-0.3750873E-02)
number of electron 49.9999982 magnetization
augmentation part 2.0602120 magnetization
Broyden mixing:
rms(total) = 0.29405E-01 rms(broyden)= 0.29394E-01
rms(prec ) = 0.55233E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6185
2.4054 2.4054 0.9554 1.1632 1.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1155.46392595
-Hartree energ DENC = -3115.50613730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11424691
PAW double counting = 5962.88640263 -5901.48051888
entropy T*S EENTRO = 0.02344689
eigenvalues EBANDS = -573.59817444
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46165705 eV
energy without entropy = -90.48510393 energy(sigma->0) = -90.46947267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.4448678E-02 (-0.1367380E-02)
number of electron 49.9999982 magnetization
augmentation part 2.0674593 magnetization
Broyden mixing:
rms(total) = 0.17656E-01 rms(broyden)= 0.17643E-01
rms(prec ) = 0.33129E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5316
2.5829 2.2643 1.0439 1.0439 1.1274 1.1274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1155.46392595
-Hartree energ DENC = -3118.08236764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08039012
PAW double counting = 5886.25853220 -5824.80826857
entropy T*S EENTRO = 0.02483032
eigenvalues EBANDS = -571.03829931
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46610572 eV
energy without entropy = -90.49093605 energy(sigma->0) = -90.47438250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1150788E-02 (-0.2499550E-03)
number of electron 49.9999982 magnetization
augmentation part 2.0650272 magnetization
Broyden mixing:
rms(total) = 0.11967E-01 rms(broyden)= 0.11966E-01
rms(prec ) = 0.24330E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6063
2.7360 2.7360 0.9530 1.2381 1.2381 1.1716 1.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1155.46392595
-Hartree energ DENC = -3120.13209131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.15977371
PAW double counting = 5905.11459707 -5843.66969155
entropy T*S EENTRO = 0.02441442
eigenvalues EBANDS = -569.06333599
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46725651 eV
energy without entropy = -90.49167093 energy(sigma->0) = -90.47539465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.4847762E-02 (-0.4555119E-03)
number of electron 49.9999982 magnetization
augmentation part 2.0641365 magnetization
Broyden mixing:
rms(total) = 0.95484E-02 rms(broyden)= 0.95399E-02
rms(prec ) = 0.15326E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6099
3.3354 2.5497 1.8515 0.9007 1.1014 1.1014 1.0195 1.0195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1155.46392595
-Hartree energ DENC = -3122.13661063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.17277305
PAW double counting = 5894.41981164 -5832.96306841
entropy T*S EENTRO = 0.02330785
eigenvalues EBANDS = -567.08739492
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47210427 eV
energy without entropy = -90.49541213 energy(sigma->0) = -90.47987356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1518620E-02 (-0.6549474E-04)
number of electron 49.9999982 magnetization
augmentation part 2.0639660 magnetization
Broyden mixing:
rms(total) = 0.71909E-02 rms(broyden)= 0.71905E-02
rms(prec ) = 0.11250E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6633
4.0192 2.5393 2.2232 1.1415 1.1415 0.9370 0.9370 1.0157 1.0157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1155.46392595
-Hartree energ DENC = -3122.92714646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19430655
PAW double counting = 5902.09192705 -5840.63553973
entropy T*S EENTRO = 0.02362857
eigenvalues EBANDS = -566.31987601
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47362289 eV
energy without entropy = -90.49725146 energy(sigma->0) = -90.48149908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2336619E-02 (-0.9097340E-04)
number of electron 49.9999982 magnetization
augmentation part 2.0633174 magnetization
Broyden mixing:
rms(total) = 0.28234E-02 rms(broyden)= 0.28169E-02
rms(prec ) = 0.55703E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8209
5.4480 2.7423 2.0429 1.6850 1.1181 1.1181 0.9539 0.9539 1.0732 1.0732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1155.46392595
-Hartree energ DENC = -3123.50530632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.20442184
PAW double counting = 5904.94882667 -5843.49530675
entropy T*S EENTRO = 0.02415745
eigenvalues EBANDS = -565.75182956
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47595951 eV
energy without entropy = -90.50011697 energy(sigma->0) = -90.48401200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.2349855E-02 (-0.3561145E-04)
number of electron 49.9999982 magnetization
augmentation part 2.0637893 magnetization
Broyden mixing:
rms(total) = 0.28578E-02 rms(broyden)= 0.28568E-02
rms(prec ) = 0.41618E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7977
5.8843 2.7407 2.3596 1.6409 1.0466 1.0466 1.0785 1.0785 0.9074 0.9961
0.9961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1155.46392595
-Hartree energ DENC = -3123.57351306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19255659
PAW double counting = 5900.13065198 -5838.67733020
entropy T*S EENTRO = 0.02427601
eigenvalues EBANDS = -565.67402785
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47830937 eV
energy without entropy = -90.50258538 energy(sigma->0) = -90.48640137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.7123519E-03 (-0.4152108E-05)
number of electron 49.9999982 magnetization
augmentation part 2.0636599 magnetization
Broyden mixing:
rms(total) = 0.19203E-02 rms(broyden)= 0.19202E-02
rms(prec ) = 0.28385E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9110
6.7310 2.9555 2.2158 2.2158 1.1132 1.1132 1.2330 1.2330 1.1216 1.1216
0.9390 0.9390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1155.46392595
-Hartree energ DENC = -3123.67318833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19559200
PAW double counting = 5902.36618916 -5840.91367109
entropy T*S EENTRO = 0.02413741
eigenvalues EBANDS = -565.57715802
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47902172 eV
energy without entropy = -90.50315913 energy(sigma->0) = -90.48706752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.8213836E-03 (-0.2160878E-04)
number of electron 49.9999982 magnetization
augmentation part 2.0637632 magnetization
Broyden mixing:
rms(total) = 0.14776E-02 rms(broyden)= 0.14753E-02
rms(prec ) = 0.19589E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8907
7.0679 3.3963 2.6339 2.0424 1.1259 1.1259 1.1190 1.1190 1.0868 1.0868
0.9320 0.9215 0.9215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1155.46392595
-Hartree energ DENC = -3123.60102525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19031722
PAW double counting = 5902.15183476 -5840.69903415
entropy T*S EENTRO = 0.02383578
eigenvalues EBANDS = -565.64484861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47984310 eV
energy without entropy = -90.50367889 energy(sigma->0) = -90.48778837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.9372866E-04 (-0.2100071E-05)
number of electron 49.9999982 magnetization
augmentation part 2.0637813 magnetization
Broyden mixing:
rms(total) = 0.11244E-02 rms(broyden)= 0.11244E-02
rms(prec ) = 0.14457E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8763
7.3457 3.5548 2.6300 2.0800 1.0831 1.0831 1.4165 1.0151 1.0151 1.1147
1.1147 0.9658 0.9249 0.9249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1155.46392595
-Hartree energ DENC = -3123.62393860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19122272
PAW double counting = 5902.50003692 -5841.04756406
entropy T*S EENTRO = 0.02392171
eigenvalues EBANDS = -565.62269266
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47993683 eV
energy without entropy = -90.50385854 energy(sigma->0) = -90.48791074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 554
total energy-change (2. order) :-0.8607448E-04 (-0.2795086E-05)
number of electron 49.9999982 magnetization
augmentation part 2.0637317 magnetization
Broyden mixing:
rms(total) = 0.47888E-03 rms(broyden)= 0.47754E-03
rms(prec ) = 0.67430E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8936
7.4830 4.0797 2.6147 2.2975 1.6493 1.0962 1.0962 0.9411 0.9411 1.0957
1.0957 1.0584 1.0584 0.9486 0.9486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1155.46392595
-Hartree energ DENC = -3123.60853162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19034867
PAW double counting = 5902.37210487 -5840.91945447
entropy T*S EENTRO = 0.02396896
eigenvalues EBANDS = -565.63753647
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48002291 eV
energy without entropy = -90.50399187 energy(sigma->0) = -90.48801256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.7446004E-04 (-0.6007831E-06)
number of electron 49.9999982 magnetization
augmentation part 2.0637507 magnetization
Broyden mixing:
rms(total) = 0.33926E-03 rms(broyden)= 0.33919E-03
rms(prec ) = 0.46574E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9212
7.7293 4.4158 2.6462 2.4302 1.8801 0.9905 0.9905 1.0688 1.0688 1.2663
1.2663 1.1197 1.1197 0.9180 0.9146 0.9146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1155.46392595
-Hartree energ DENC = -3123.58364693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18928659
PAW double counting = 5902.10089673 -5840.64805574
entropy T*S EENTRO = 0.02395867
eigenvalues EBANDS = -565.66161383
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48009737 eV
energy without entropy = -90.50405604 energy(sigma->0) = -90.48808359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.3230048E-04 (-0.5803217E-06)
number of electron 49.9999982 magnetization
augmentation part 2.0637349 magnetization
Broyden mixing:
rms(total) = 0.35262E-03 rms(broyden)= 0.35246E-03
rms(prec ) = 0.45676E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9370
7.8015 4.7599 2.8095 2.5049 2.1067 1.5975 1.0470 1.0470 1.0528 1.0528
1.1281 1.1281 1.0651 1.0651 0.9165 0.9232 0.9232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1155.46392595
-Hartree energ DENC = -3123.58494320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18958429
PAW double counting = 5902.16366095 -5840.71079568
entropy T*S EENTRO = 0.02394651
eigenvalues EBANDS = -565.66065969
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48012967 eV
energy without entropy = -90.50407618 energy(sigma->0) = -90.48811184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1100186E-04 (-0.2041892E-06)
number of electron 49.9999982 magnetization
augmentation part 2.0637488 magnetization
Broyden mixing:
rms(total) = 0.22644E-03 rms(broyden)= 0.22630E-03
rms(prec ) = 0.30543E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8784
7.8421 4.8410 2.8150 2.4268 2.1305 1.0547 1.0547 1.4697 1.0687 1.0687
1.0078 1.0078 1.0931 1.0931 1.0279 1.0279 0.8906 0.8906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1155.46392595
-Hartree energ DENC = -3123.58534577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18972139
PAW double counting = 5902.19320907 -5840.74031816
entropy T*S EENTRO = 0.02389026
eigenvalues EBANDS = -565.66037460
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48014067 eV
energy without entropy = -90.50403093 energy(sigma->0) = -90.48810409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 541
total energy-change (2. order) :-0.5747188E-06 (-0.1034073E-06)
number of electron 49.9999982 magnetization
augmentation part 2.0637488 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1155.46392595
-Hartree energ DENC = -3123.58604258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18976350
PAW double counting = 5902.20570073 -5840.75283441
entropy T*S EENTRO = 0.02387964
eigenvalues EBANDS = -565.65968527
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48014124 eV
energy without entropy = -90.50402088 energy(sigma->0) = -90.48810112
--------------------------------------------------------------------------------------------------------
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 -79.6769 2 -79.6093 3 -79.6249 4 -79.6097 5 -93.0916
6 -92.9945 7 -93.0813 8 -93.3723 9 -39.7241 10 -39.6488
11 -39.5745 12 -39.6304 13 -39.5587 14 -39.5900 15 -40.5087
16 -39.8154 17 -39.8181 18 -40.9999
E-fermi : -5.7163 XC(G=0): -2.5604 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3134 2.00000
2 -23.7927 2.00000
3 -23.7098 2.00000
4 -23.1605 2.00000
5 -14.3331 2.00000
6 -13.1282 2.00000
7 -12.9977 2.00000
8 -11.2651 2.00000
9 -10.7324 2.00000
10 -9.9166 2.00000
11 -9.6095 2.00000
12 -9.2603 2.00000
13 -9.1564 2.00000
14 -8.8312 2.00000
15 -8.5497 2.00000
16 -8.3974 2.00000
17 -8.1239 2.00000
18 -7.5161 2.00000
19 -7.4602 2.00000
20 -7.0761 2.00000
21 -6.9850 2.00000
22 -6.4045 2.00001
23 -6.1987 2.00340
24 -6.0260 2.05088
25 -5.8662 1.95200
26 0.0529 0.00000
27 0.2555 0.00000
28 0.4667 0.00000
29 0.6462 0.00000
30 0.8736 0.00000
31 1.3592 0.00000
32 1.4152 0.00000
33 1.4570 0.00000
34 1.5950 0.00000
35 1.7124 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3137 2.00000
2 -23.7933 2.00000
3 -23.7103 2.00000
4 -23.1610 2.00000
5 -14.3332 2.00000
6 -13.1285 2.00000
7 -12.9980 2.00000
8 -11.2657 2.00000
9 -10.7325 2.00000
10 -9.9160 2.00000
11 -9.6106 2.00000
12 -9.2611 2.00000
13 -9.1577 2.00000
14 -8.8306 2.00000
15 -8.5508 2.00000
16 -8.3973 2.00000
17 -8.1243 2.00000
18 -7.5169 2.00000
19 -7.4614 2.00000
20 -7.0769 2.00000
21 -6.9861 2.00000
22 -6.4053 2.00001
23 -6.1996 2.00334
24 -6.0247 2.05150
25 -5.8706 1.96488
26 0.2349 0.00000
27 0.2537 0.00000
28 0.4444 0.00000
29 0.6879 0.00000
30 0.8385 0.00000
31 1.0135 0.00000
32 1.3969 0.00000
33 1.4187 0.00000
34 1.5970 0.00000
35 1.7526 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3138 2.00000
2 -23.7933 2.00000
3 -23.7102 2.00000
4 -23.1610 2.00000
5 -14.3316 2.00000
6 -13.1332 2.00000
7 -12.9981 2.00000
8 -11.2558 2.00000
9 -10.7264 2.00000
10 -9.9350 2.00000
11 -9.6157 2.00000
12 -9.2722 2.00000
13 -9.1545 2.00000
14 -8.8321 2.00000
15 -8.5471 2.00000
16 -8.3642 2.00000
17 -8.1378 2.00000
18 -7.5131 2.00000
19 -7.4502 2.00000
20 -7.0788 2.00000
21 -6.9842 2.00000
22 -6.4054 2.00001
23 -6.2258 2.00187
24 -6.0323 2.04798
25 -5.8586 1.92768
26 0.1495 0.00000
27 0.3362 0.00000
28 0.4980 0.00000
29 0.6220 0.00000
30 0.9545 0.00000
31 1.2409 0.00000
32 1.2884 0.00000
33 1.4478 0.00000
34 1.6628 0.00000
35 1.7087 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3138 2.00000
2 -23.7932 2.00000
3 -23.7102 2.00000
4 -23.1610 2.00000
5 -14.3332 2.00000
6 -13.1285 2.00000
7 -12.9979 2.00000
8 -11.2656 2.00000
9 -10.7328 2.00000
10 -9.9170 2.00000
11 -9.6100 2.00000
12 -9.2607 2.00000
13 -9.1578 2.00000
14 -8.8313 2.00000
15 -8.5490 2.00000
16 -8.3978 2.00000
17 -8.1250 2.00000
18 -7.5169 2.00000
19 -7.4611 2.00000
20 -7.0775 2.00000
21 -6.9840 2.00000
22 -6.4053 2.00001
23 -6.2008 2.00325
24 -6.0267 2.05057
25 -5.8678 1.95683
26 0.1985 0.00000
27 0.2454 0.00000
28 0.5300 0.00000
29 0.6408 0.00000
30 0.8260 0.00000
31 0.8800 0.00000
32 1.3593 0.00000
33 1.5391 0.00000
34 1.7039 0.00000
35 1.7908 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3137 2.00000
2 -23.7933 2.00000
3 -23.7102 2.00000
4 -23.1609 2.00000
5 -14.3317 2.00000
6 -13.1333 2.00000
7 -12.9981 2.00000
8 -11.2557 2.00000
9 -10.7258 2.00000
10 -9.9340 2.00000
11 -9.6164 2.00000
12 -9.2727 2.00000
13 -9.1552 2.00000
14 -8.8311 2.00000
15 -8.5476 2.00000
16 -8.3636 2.00000
17 -8.1379 2.00000
18 -7.5129 2.00000
19 -7.4508 2.00000
20 -7.0789 2.00000
21 -6.9847 2.00000
22 -6.4048 2.00001
23 -6.2260 2.00186
24 -6.0302 2.04896
25 -5.8622 1.93963
26 0.2865 0.00000
27 0.3922 0.00000
28 0.5866 0.00000
29 0.6279 0.00000
30 0.8890 0.00000
31 0.9530 0.00000
32 1.3247 0.00000
33 1.4397 0.00000
34 1.4975 0.00000
35 1.6765 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3137 2.00000
2 -23.7933 2.00000
3 -23.7102 2.00000
4 -23.1609 2.00000
5 -14.3317 2.00000
6 -13.1333 2.00000
7 -12.9980 2.00000
8 -11.2557 2.00000
9 -10.7263 2.00000
10 -9.9350 2.00000
11 -9.6157 2.00000
12 -9.2722 2.00000
13 -9.1555 2.00000
14 -8.8319 2.00000
15 -8.5459 2.00000
16 -8.3642 2.00000
17 -8.1384 2.00000
18 -7.5130 2.00000
19 -7.4500 2.00000
20 -7.0790 2.00000
21 -6.9826 2.00000
22 -6.4053 2.00001
23 -6.2267 2.00183
24 -6.0321 2.04806
25 -5.8595 1.93093
26 0.2402 0.00000
27 0.4208 0.00000
28 0.4486 0.00000
29 0.6553 0.00000
30 0.9568 0.00000
31 1.0227 0.00000
32 1.2845 0.00000
33 1.4258 0.00000
34 1.5989 0.00000
35 1.6371 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3137 2.00000
2 -23.7931 2.00000
3 -23.7103 2.00000
4 -23.1611 2.00000
5 -14.3332 2.00000
6 -13.1285 2.00000
7 -12.9980 2.00000
8 -11.2656 2.00000
9 -10.7324 2.00000
10 -9.9160 2.00000
11 -9.6106 2.00000
12 -9.2611 2.00000
13 -9.1587 2.00000
14 -8.8304 2.00000
15 -8.5495 2.00000
16 -8.3972 2.00000
17 -8.1249 2.00000
18 -7.5170 2.00000
19 -7.4615 2.00000
20 -7.0774 2.00000
21 -6.9845 2.00000
22 -6.4051 2.00001
23 -6.2008 2.00325
24 -6.0244 2.05161
25 -5.8716 1.96753
26 0.2259 0.00000
27 0.3035 0.00000
28 0.5727 0.00000
29 0.7262 0.00000
30 0.8462 0.00000
31 0.9704 0.00000
32 1.2241 0.00000
33 1.3966 0.00000
34 1.5320 0.00000
35 1.6586 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3133 2.00000
2 -23.7929 2.00000
3 -23.7099 2.00000
4 -23.1606 2.00000
5 -14.3315 2.00000
6 -13.1330 2.00000
7 -12.9979 2.00000
8 -11.2552 2.00000
9 -10.7254 2.00000
10 -9.9337 2.00000
11 -9.6162 2.00000
12 -9.2723 2.00000
13 -9.1560 2.00000
14 -8.8304 2.00000
15 -8.5460 2.00000
16 -8.3632 2.00000
17 -8.1380 2.00000
18 -7.5124 2.00000
19 -7.4500 2.00000
20 -7.0785 2.00000
21 -6.9827 2.00000
22 -6.4044 2.00001
23 -6.2266 2.00183
24 -6.0295 2.04928
25 -5.8626 1.94097
26 0.2978 0.00000
27 0.4506 0.00000
28 0.5649 0.00000
29 0.6582 0.00000
30 0.9819 0.00000
31 1.0702 0.00000
32 1.2440 0.00000
33 1.3047 0.00000
34 1.5579 0.00000
35 1.6285 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
13.677 -16.758 -0.043 -0.020 0.007 0.054 0.026 -0.008
-16.758 20.563 0.055 0.026 -0.008 -0.069 -0.033 0.010
-0.043 0.055 -10.251 0.014 -0.043 12.662 -0.019 0.057
-0.020 0.026 0.014 -10.247 0.059 -0.019 12.658 -0.079
0.007 -0.008 -0.043 0.059 -10.341 0.057 -0.079 12.782
0.054 -0.069 12.662 -0.019 0.057 -15.560 0.026 -0.077
0.026 -0.033 -0.019 12.658 -0.079 0.026 -15.554 0.106
-0.008 0.010 0.057 -0.079 12.782 -0.077 0.106 -15.722
total augmentation occupancy for first ion, spin component: 1
3.014 0.574 0.152 0.071 -0.021 0.062 0.029 -0.009
0.574 0.141 0.140 0.066 -0.021 0.028 0.013 -0.004
0.152 0.140 2.278 -0.031 0.083 0.287 -0.020 0.058
0.071 0.066 -0.031 2.285 -0.121 -0.020 0.284 -0.082
-0.021 -0.021 0.083 -0.121 2.459 0.058 -0.082 0.410
0.062 0.028 0.287 -0.020 0.058 0.041 -0.006 0.017
0.029 0.013 -0.020 0.284 -0.082 -0.006 0.041 -0.023
-0.009 -0.004 0.058 -0.082 0.410 0.017 -0.023 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 102.89103 1308.62534 -256.05454 -65.86146 -109.78727 -728.03671
Hartree 824.03279 1725.37014 574.17785 -56.27500 -69.94226 -480.75722
E(xc) -204.78298 -204.03810 -205.13934 -0.09657 -0.17256 -0.65438
Local -1506.20456 -3590.52359 -908.35100 122.99142 174.97359 1186.81407
n-local 13.40501 15.10822 15.77239 1.27398 0.02878 0.48180
augment 7.82900 6.83938 7.86791 -0.22533 0.14844 0.67133
Kinetic 752.14565 733.00745 760.39687 -4.53940 4.95334 22.43170
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1510091 1.9218939 -3.7968073 -2.7323647 0.2020649 0.9505967
in kB -5.0484753 3.0792149 -6.0831587 -4.3777328 0.3237438 1.5230244
external PRESSURE = -2.6841397 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
-----------------------------------------------------------------------------------------------
-.435E+02 0.197E+03 0.661E+02 0.461E+02 -.214E+03 -.745E+02 -.273E+01 0.176E+02 0.838E+01 -.782E-03 -.172E-04 0.741E-03
-.133E+03 -.422E+02 0.151E+03 0.135E+03 0.440E+02 -.166E+03 -.197E+01 -.166E+01 0.151E+02 -.548E-03 0.597E-03 0.499E-03
0.727E+02 0.682E+02 -.201E+03 -.681E+02 -.745E+02 0.222E+03 -.460E+01 0.614E+01 -.203E+02 -.716E-03 0.104E-02 0.147E-02
0.112E+03 -.125E+03 0.246E+02 -.124E+03 0.129E+03 -.350E+02 0.124E+02 -.443E+01 0.102E+02 -.153E-02 0.554E-03 0.136E-02
0.117E+03 0.147E+03 -.107E+02 -.119E+03 -.149E+03 0.104E+02 0.267E+01 0.202E+01 0.396E+00 -.604E-03 0.983E-03 0.122E-02
-.173E+03 0.786E+02 0.374E+02 0.176E+03 -.787E+02 -.383E+02 -.283E+01 -.387E+00 0.873E+00 -.150E-03 -.267E-03 0.251E-03
0.105E+03 -.879E+02 -.139E+03 -.107E+03 0.893E+02 0.142E+03 0.159E+01 -.134E+01 -.252E+01 -.437E-03 -.411E-03 0.497E-03
-.657E+02 -.165E+03 0.635E+02 0.716E+02 0.166E+03 -.649E+02 -.620E+01 -.699E+00 0.175E+01 -.995E-03 0.666E-03 0.661E-03
0.108E+02 0.426E+02 -.271E+02 -.108E+02 -.454E+02 0.290E+02 0.597E-01 0.271E+01 -.178E+01 -.110E-03 -.641E-05 0.118E-03
0.459E+02 0.158E+02 0.276E+02 -.485E+02 -.157E+02 -.298E+02 0.248E+01 -.115E+00 0.200E+01 -.737E-04 0.890E-04 0.138E-03
-.309E+02 0.231E+02 0.419E+02 0.323E+02 -.244E+02 -.447E+02 -.120E+01 0.116E+01 0.278E+01 0.614E-04 -.622E-04 -.133E-03
-.462E+02 0.777E+01 -.288E+02 0.483E+02 -.775E+01 0.312E+02 -.206E+01 -.776E-01 -.234E+01 0.894E-04 0.395E-04 0.179E-03
0.514E+02 -.147E+02 -.128E+02 -.545E+02 0.152E+02 0.128E+02 0.312E+01 -.513E+00 0.340E-01 0.165E-03 -.161E-04 0.109E-03
-.823E+01 -.248E+02 -.487E+02 0.959E+01 0.260E+02 0.512E+02 -.137E+01 -.129E+01 -.255E+01 -.179E-03 -.488E-04 -.758E-04
0.874E-01 -.409E+02 0.194E+02 0.157E+01 0.442E+02 -.215E+02 -.231E+01 -.302E+01 0.242E+01 -.136E-03 -.821E-04 0.143E-03
-.548E+01 -.287E+02 0.465E+02 0.506E+01 0.300E+02 -.491E+02 -.121E+00 -.116E+01 0.290E+01 -.924E-04 0.109E-03 -.443E-04
-.379E+02 -.345E+02 -.190E+02 0.398E+02 0.362E+02 0.208E+02 -.205E+01 -.164E+01 -.178E+01 -.110E-03 0.580E-04 0.119E-03
0.309E+02 -.320E+02 -.287E+01 -.332E+02 0.304E+02 0.475E+01 0.280E+01 0.279E+01 -.254E+01 -.908E-04 -.127E-03 0.157E-03
-----------------------------------------------------------------------------------------------
0.232E+01 -.161E+02 -.130E+02 -.711E-14 0.853E-13 -.391E-13 -.232E+01 0.161E+02 0.129E+02 -.623E-02 0.310E-02 0.740E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70283 2.26054 4.91107 -0.070030 -0.079932 0.004223
5.53895 4.71737 4.12029 0.331603 0.157400 -0.145019
3.23717 3.53249 6.77235 0.013620 -0.189353 0.081740
3.56884 5.80740 5.33981 0.385826 -0.361775 -0.191122
3.30233 2.22932 5.76739 0.018838 0.133936 0.049250
5.97331 3.20572 4.48207 0.273225 -0.421671 -0.030644
2.94763 5.14671 6.71559 -0.040455 0.134153 -0.025788
4.96025 6.20727 4.45772 -0.288044 -0.599802 0.331220
3.27633 0.99349 6.58037 0.029254 -0.059660 0.090379
2.14879 2.28346 4.83628 -0.056108 -0.027789 -0.129604
6.53065 2.65541 3.22918 0.140889 -0.215823 -0.034825
6.95813 3.23858 5.60395 0.002147 -0.063161 -0.008790
1.47683 5.39216 6.69604 0.085422 -0.003824 -0.024458
3.59466 5.75716 7.91158 -0.008364 -0.023230 -0.054040
3.73364 8.00927 4.53659 -0.655448 0.308376 0.325291
4.94965 6.79739 3.07799 -0.543885 0.051355 0.343659
5.91049 6.97754 5.30720 -0.109479 -0.003899 0.086158
3.29037 7.51390 4.96510 0.490987 1.264699 -0.667631
-----------------------------------------------------------------------------------
total drift: -0.004608 0.003284 -0.009761
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4801412450 eV
energy without entropy= -90.5040208848 energy(sigma->0) = -90.48810112
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.975 0.005 4.216
2 1.235 2.996 0.005 4.236
3 1.238 2.972 0.005 4.215
4 1.237 2.967 0.005 4.209
5 0.674 0.961 0.306 1.941
6 0.673 0.972 0.323 1.969
7 0.672 0.956 0.306 1.934
8 0.669 0.928 0.292 1.889
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.154 0.001 0.000 0.154
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.150 0.001 0.000 0.150
17 0.152 0.001 0.000 0.152
18 0.146 0.002 0.000 0.147
--------------------------------------------------
tot 9.15 15.73 1.25 26.14
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 160.593
User time (sec): 159.633
System time (sec): 0.960
Elapsed time (sec): 160.708
Maximum memory used (kb): 890116.
Average memory used (kb): N/A
Minor page faults: 179504
Major page faults: 0
Voluntary context switches: 3250