./iterations/neb0_image06_iter80_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 00:12:29
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 0.469 0.223 0.488- 6 1.64 5 1.65
2 0.543 0.469 0.409- 6 1.62 8 1.63
3 0.326 0.354 0.679- 7 1.64 5 1.64
4 0.365 0.587 0.548- 7 1.65 8 1.70
5 0.331 0.225 0.578- 9 1.48 10 1.48 3 1.64 1 1.65
6 0.594 0.320 0.444- 11 1.48 12 1.48 2 1.62 1 1.64
7 0.296 0.516 0.679- 14 1.49 13 1.50 3 1.64 4 1.65
8 0.499 0.621 0.448- 17 1.49 16 1.50 2 1.63 4 1.70
9 0.327 0.104 0.663- 5 1.48
10 0.216 0.231 0.484- 5 1.48
11 0.655 0.269 0.319- 6 1.48
12 0.688 0.333 0.557- 6 1.48
13 0.148 0.540 0.674- 7 1.50
14 0.351 0.570 0.807- 7 1.49
15 0.368 0.789 0.428-
16 0.505 0.680 0.311- 8 1.50
17 0.598 0.694 0.533- 8 1.49
18 0.329 0.748 0.482-
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)
0.469256910 0.223430820 0.488312300
0.542643480 0.468841600 0.408721040
0.326053960 0.354486330 0.678779940
0.365426200 0.586829130 0.547971540
0.330971920 0.224889950 0.577628300
0.594075580 0.319570060 0.443880720
0.295755980 0.516008020 0.679185990
0.498900930 0.620953440 0.448327390
0.327303190 0.104033100 0.662901980
0.216306970 0.231439560 0.483985350
0.655408300 0.269439100 0.318866580
0.688422210 0.332732530 0.557297530
0.148120710 0.539822740 0.673533910
0.350870890 0.569956130 0.807172290
0.368036590 0.788673020 0.428458430
0.505241780 0.679996070 0.310635240
0.597975060 0.693706690 0.533321120
0.329315460 0.747709680 0.482078340
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)
0.46925691 0.22343082 0.48831230
0.54264348 0.46884160 0.40872104
0.32605396 0.35448633 0.67877994
0.36542620 0.58682913 0.54797154
0.33097192 0.22488995 0.57762830
0.59407558 0.31957006 0.44388072
0.29575598 0.51600802 0.67918599
0.49890093 0.62095344 0.44832739
0.32730319 0.10403310 0.66290198
0.21630697 0.23143956 0.48398535
0.65540830 0.26943910 0.31886658
0.68842221 0.33273253 0.55729753
0.14812071 0.53982274 0.67353391
0.35087089 0.56995613 0.80717229
0.36803659 0.78867302 0.42845843
0.50524178 0.67999607 0.31063524
0.59797506 0.69370669 0.53332112
0.32931546 0.74770968 0.48207834
position of ions in cartesian coordinates (Angst):
4.69256910 2.23430820 4.88312300
5.42643480 4.68841600 4.08721040
3.26053960 3.54486330 6.78779940
3.65426200 5.86829130 5.47971540
3.30971920 2.24889950 5.77628300
5.94075580 3.19570060 4.43880720
2.95755980 5.16008020 6.79185990
4.98900930 6.20953440 4.48327390
3.27303190 1.04033100 6.62901980
2.16306970 2.31439560 4.83985350
6.55408300 2.69439100 3.18866580
6.88422210 3.32732530 5.57297530
1.48120710 5.39822740 6.73533910
3.50870890 5.69956130 8.07172290
3.68036590 7.88673020 4.28458430
5.05241780 6.79996070 3.10635240
5.97975060 6.93706690 5.33321120
3.29315460 7.47709680 4.82078340
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4057 (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) : 0.3763874E+03 (-0.1431501E+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 = 1153.95348065
-Hartree energ DENC = -2942.77613871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.66020369
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00723943
eigenvalues EBANDS = -268.16774236
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.38738182 eV
energy without entropy = 376.39462125 energy(sigma->0) = 376.38979496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3726669E+03 (-0.3603319E+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 = 1153.95348065
-Hartree energ DENC = -2942.77613871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.66020369
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00537917
eigenvalues EBANDS = -640.84729204
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.72045073 eV
energy without entropy = 3.71507157 energy(sigma->0) = 3.71865768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9940726E+02 (-0.9909358E+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 = 1153.95348065
-Hartree energ DENC = -2942.77613871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.66020369
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01704696
eigenvalues EBANDS = -740.26622010
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.68680953 eV
energy without entropy = -95.70385648 energy(sigma->0) = -95.69249185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4517765E+01 (-0.4506816E+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 = 1153.95348065
-Hartree energ DENC = -2942.77613871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.66020369
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02065015
eigenvalues EBANDS = -744.78758794
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20457418 eV
energy without entropy = -100.22522432 energy(sigma->0) = -100.21145756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9172067E-01 (-0.9168766E-01)
number of electron 50.0000014 magnetization
augmentation part 2.7058166 magnetization
Broyden mixing:
rms(total) = 0.22729E+01 rms(broyden)= 0.22720E+01
rms(prec ) = 0.27763E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.95348065
-Hartree energ DENC = -2942.77613871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.66020369
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02026255
eigenvalues EBANDS = -744.87892101
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29629484 eV
energy without entropy = -100.31655739 energy(sigma->0) = -100.30304903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8674642E+01 (-0.3090914E+01)
number of electron 50.0000013 magnetization
augmentation part 2.1390469 magnetization
Broyden mixing:
rms(total) = 0.11838E+01 rms(broyden)= 0.11835E+01
rms(prec ) = 0.13159E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1921
1.1921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.95348065
-Hartree energ DENC = -3045.89671780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.39360572
PAW double counting = 3158.85521274 -3097.25064695
entropy T*S EENTRO = 0.02343495
eigenvalues EBANDS = -638.33517320
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.62165270 eV
energy without entropy = -91.64508765 energy(sigma->0) = -91.62946435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8492787E+00 (-0.1707970E+00)
number of electron 50.0000013 magnetization
augmentation part 2.0492935 magnetization
Broyden mixing:
rms(total) = 0.48228E+00 rms(broyden)= 0.48221E+00
rms(prec ) = 0.58767E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2738
1.1164 1.4312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.95348065
-Hartree energ DENC = -3073.30003901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.53492780
PAW double counting = 4872.53777586 -4811.06255461
entropy T*S EENTRO = 0.02502176
eigenvalues EBANDS = -612.09613760
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77237397 eV
energy without entropy = -90.79739573 energy(sigma->0) = -90.78071456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3856359E+00 (-0.5274249E-01)
number of electron 50.0000013 magnetization
augmentation part 2.0689346 magnetization
Broyden mixing:
rms(total) = 0.16615E+00 rms(broyden)= 0.16614E+00
rms(prec ) = 0.22820E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4693
2.1868 1.1105 1.1105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.95348065
-Hartree energ DENC = -3089.48037411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.79944028
PAW double counting = 5632.41204772 -5570.94244073
entropy T*S EENTRO = 0.02457405
eigenvalues EBANDS = -596.78861716
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38673811 eV
energy without entropy = -90.41131215 energy(sigma->0) = -90.39492945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9148596E-01 (-0.1320006E-01)
number of electron 50.0000013 magnetization
augmentation part 2.0710304 magnetization
Broyden mixing:
rms(total) = 0.42629E-01 rms(broyden)= 0.42609E-01
rms(prec ) = 0.87750E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5356
2.3816 1.0915 1.0915 1.5781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.95348065
-Hartree energ DENC = -3106.05874754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80449257
PAW double counting = 5938.07032794 -5876.65334424
entropy T*S EENTRO = 0.02380182
eigenvalues EBANDS = -581.07041453
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29525215 eV
energy without entropy = -90.31905397 energy(sigma->0) = -90.30318609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.9768537E-02 (-0.3958773E-02)
number of electron 50.0000013 magnetization
augmentation part 2.0618779 magnetization
Broyden mixing:
rms(total) = 0.29959E-01 rms(broyden)= 0.29947E-01
rms(prec ) = 0.55569E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6076
2.3998 2.3998 0.9463 1.1461 1.1461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.95348065
-Hartree energ DENC = -3115.21140091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.16033244
PAW double counting = 5951.53131575 -5890.12547407
entropy T*S EENTRO = 0.02430005
eigenvalues EBANDS = -572.25318871
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28548361 eV
energy without entropy = -90.30978366 energy(sigma->0) = -90.29358363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.4415467E-02 (-0.1191703E-02)
number of electron 50.0000013 magnetization
augmentation part 2.0687819 magnetization
Broyden mixing:
rms(total) = 0.16828E-01 rms(broyden)= 0.16815E-01
rms(prec ) = 0.33087E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5321
2.5964 2.2433 1.0457 1.0457 1.1308 1.1308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.95348065
-Hartree energ DENC = -3117.48812387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11467862
PAW double counting = 5869.73282821 -5808.28309525
entropy T*S EENTRO = 0.02573146
eigenvalues EBANDS = -569.98055008
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28989908 eV
energy without entropy = -90.31563054 energy(sigma->0) = -90.29847623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1363476E-02 (-0.2683641E-03)
number of electron 50.0000013 magnetization
augmentation part 2.0667967 magnetization
Broyden mixing:
rms(total) = 0.11301E-01 rms(broyden)= 0.11300E-01
rms(prec ) = 0.23775E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6523
3.0082 2.7531 1.2959 1.2959 0.9759 1.1185 1.1185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.95348065
-Hartree energ DENC = -3119.70466772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19774618
PAW double counting = 5889.55782143 -5828.11180385
entropy T*S EENTRO = 0.02564534
eigenvalues EBANDS = -567.84463578
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29126256 eV
energy without entropy = -90.31690789 energy(sigma->0) = -90.29981100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4671201E-02 (-0.3167216E-03)
number of electron 50.0000013 magnetization
augmentation part 2.0674442 magnetization
Broyden mixing:
rms(total) = 0.10004E-01 rms(broyden)= 0.99984E-02
rms(prec ) = 0.15613E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6230
3.3688 2.4428 2.0376 0.9181 1.1048 1.1048 1.0037 1.0037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.95348065
-Hartree energ DENC = -3121.50750651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19704665
PAW double counting = 5873.89804738 -5812.43792970
entropy T*S EENTRO = 0.02576340
eigenvalues EBANDS = -566.05998682
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29593376 eV
energy without entropy = -90.32169716 energy(sigma->0) = -90.30452156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1668430E-02 (-0.5581698E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0661955 magnetization
Broyden mixing:
rms(total) = 0.56694E-02 rms(broyden)= 0.56683E-02
rms(prec ) = 0.98790E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7308
4.3863 2.6382 2.0988 0.9647 1.0525 1.1299 1.1299 1.0886 1.0886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.95348065
-Hartree energ DENC = -3122.47830675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.23287914
PAW double counting = 5888.62018089 -5827.16422879
entropy T*S EENTRO = 0.02615111
eigenvalues EBANDS = -565.12290964
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29760219 eV
energy without entropy = -90.32375329 energy(sigma->0) = -90.30631922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3209111E-02 (-0.1042796E-03)
number of electron 50.0000013 magnetization
augmentation part 2.0651709 magnetization
Broyden mixing:
rms(total) = 0.36441E-02 rms(broyden)= 0.36371E-02
rms(prec ) = 0.59030E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8171
5.4467 2.6949 2.2952 1.5784 1.0393 1.0393 0.9523 0.9523 1.0861 1.0861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.95348065
-Hartree energ DENC = -3123.06839281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.23606346
PAW double counting = 5888.66725829 -5827.21336012
entropy T*S EENTRO = 0.02651575
eigenvalues EBANDS = -564.53752771
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30081130 eV
energy without entropy = -90.32732705 energy(sigma->0) = -90.30964988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1748149E-02 (-0.1874212E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0653530 magnetization
Broyden mixing:
rms(total) = 0.29514E-02 rms(broyden)= 0.29509E-02
rms(prec ) = 0.42272E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7921
5.9151 2.7455 2.3600 1.6939 1.0368 1.0368 1.0687 1.0687 0.9587 0.9587
0.8705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.95348065
-Hartree energ DENC = -3123.20587620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.23476188
PAW double counting = 5890.01400891 -5828.56060826
entropy T*S EENTRO = 0.02651874
eigenvalues EBANDS = -564.39999636
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30255945 eV
energy without entropy = -90.32907818 energy(sigma->0) = -90.31139903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.5771211E-03 (-0.1169448E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0655299 magnetization
Broyden mixing:
rms(total) = 0.16089E-02 rms(broyden)= 0.16071E-02
rms(prec ) = 0.25254E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8909
6.4969 2.9548 2.4300 1.9666 1.0669 1.0669 1.2334 1.2334 0.9558 1.0496
1.1184 1.1184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.95348065
-Hartree energ DENC = -3123.19326926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.23199294
PAW double counting = 5889.62353090 -5828.16994524
entropy T*S EENTRO = 0.02644797
eigenvalues EBANDS = -564.41052572
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30313657 eV
energy without entropy = -90.32958453 energy(sigma->0) = -90.31195256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 676
total energy-change (2. order) :-0.8400402E-03 (-0.1602158E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0659127 magnetization
Broyden mixing:
rms(total) = 0.14674E-02 rms(broyden)= 0.14662E-02
rms(prec ) = 0.19421E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9079
7.2057 3.5214 2.5909 2.1431 1.0527 1.0527 1.2780 1.0985 1.0985 0.9702
0.9702 0.9101 0.9101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.95348065
-Hartree energ DENC = -3123.09404710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.22503808
PAW double counting = 5887.25055205 -5825.79648537
entropy T*S EENTRO = 0.02643330
eigenvalues EBANDS = -564.50409941
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30397661 eV
energy without entropy = -90.33040991 energy(sigma->0) = -90.31278771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.8735550E-04 (-0.1273398E-05)
number of electron 50.0000013 magnetization
augmentation part 2.0659094 magnetization
Broyden mixing:
rms(total) = 0.11423E-02 rms(broyden)= 0.11422E-02
rms(prec ) = 0.14642E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9029
7.2922 3.7751 2.6415 2.2125 1.5403 1.1023 1.1023 0.9219 0.9526 0.9526
1.0894 1.0894 0.9841 0.9841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.95348065
-Hartree energ DENC = -3123.10206121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.22499768
PAW double counting = 5887.49965710 -5826.04576792
entropy T*S EENTRO = 0.02646289
eigenvalues EBANDS = -564.49598435
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30406396 eV
energy without entropy = -90.33052686 energy(sigma->0) = -90.31288493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.1015228E-03 (-0.4888273E-05)
number of electron 50.0000013 magnetization
augmentation part 2.0657242 magnetization
Broyden mixing:
rms(total) = 0.72852E-03 rms(broyden)= 0.72721E-03
rms(prec ) = 0.94940E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8924
7.4410 4.0740 2.6151 2.3043 1.7357 0.9972 0.9972 1.0653 1.0653 1.0931
1.0931 1.0430 1.0430 0.9092 0.9092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.95348065
-Hartree energ DENC = -3123.10084097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.22513926
PAW double counting = 5887.92395503 -5826.47013683
entropy T*S EENTRO = 0.02648259
eigenvalues EBANDS = -564.49739640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30416549 eV
energy without entropy = -90.33064807 energy(sigma->0) = -90.31299302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3673157E-04 (-0.5427473E-06)
number of electron 50.0000013 magnetization
augmentation part 2.0657261 magnetization
Broyden mixing:
rms(total) = 0.52736E-03 rms(broyden)= 0.52734E-03
rms(prec ) = 0.67670E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9043
7.6953 4.3308 2.6118 2.4966 1.8319 1.0906 1.0906 1.1924 1.1924 1.0947
1.0947 0.9376 0.9758 0.9758 0.9290 0.9290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.95348065
-Hartree energ DENC = -3123.09060811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.22481469
PAW double counting = 5887.86479560 -5826.41079100
entropy T*S EENTRO = 0.02646391
eigenvalues EBANDS = -564.50750915
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30420222 eV
energy without entropy = -90.33066613 energy(sigma->0) = -90.31302352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.3224045E-04 (-0.4543259E-06)
number of electron 50.0000013 magnetization
augmentation part 2.0657194 magnetization
Broyden mixing:
rms(total) = 0.27875E-03 rms(broyden)= 0.27864E-03
rms(prec ) = 0.36257E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9401
7.8109 4.8039 2.8616 2.3454 2.1925 0.9586 0.9586 1.0832 1.0832 1.4396
1.1416 1.1416 1.1327 1.1327 0.9876 0.9876 0.9199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.95348065
-Hartree energ DENC = -3123.09297427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.22509229
PAW double counting = 5888.03961278 -5826.58558142
entropy T*S EENTRO = 0.02646971
eigenvalues EBANDS = -564.50548539
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30423446 eV
energy without entropy = -90.33070416 energy(sigma->0) = -90.31305769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.1403543E-04 (-0.3574760E-06)
number of electron 50.0000013 magnetization
augmentation part 2.0656977 magnetization
Broyden mixing:
rms(total) = 0.13755E-03 rms(broyden)= 0.13724E-03
rms(prec ) = 0.17246E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9315
7.9279 5.0109 3.0123 2.5227 2.2437 1.7539 0.9624 0.9624 1.0905 1.0905
1.1912 1.1912 1.0824 1.0824 0.9461 0.9461 0.8752 0.8752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.95348065
-Hartree energ DENC = -3123.09740660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.22538757
PAW double counting = 5888.03299700 -5826.57901365
entropy T*S EENTRO = 0.02647552
eigenvalues EBANDS = -564.50132017
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30424849 eV
energy without entropy = -90.33072401 energy(sigma->0) = -90.31307367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 492
total energy-change (2. order) :-0.2538361E-05 (-0.1199532E-06)
number of electron 50.0000013 magnetization
augmentation part 2.0656977 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.95348065
-Hartree energ DENC = -3123.09594540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.22528774
PAW double counting = 5887.95825745 -5826.50425347
entropy T*S EENTRO = 0.02647545
eigenvalues EBANDS = -564.50270466
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30425103 eV
energy without entropy = -90.33072648 energy(sigma->0) = -90.31307618
--------------------------------------------------------------------------------------------------------
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 -79.6811 2 -79.5589 3 -79.5671 4 -79.5573 5 -93.0600
6 -92.9951 7 -93.0486 8 -93.4070 9 -39.6667 10 -39.6185
11 -39.6964 12 -39.6631 13 -39.4751 14 -39.5073 15 -40.7421
16 -39.8073 17 -39.7828 18 -41.1502
E-fermi : -5.6763 XC(G=0): -2.5662 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2800 2.00000
2 -23.7402 2.00000
3 -23.6820 2.00000
4 -23.1037 2.00000
5 -14.3484 2.00000
6 -13.1347 2.00000
7 -12.9771 2.00000
8 -11.2809 2.00000
9 -10.7179 2.00000
10 -10.0122 2.00000
11 -9.5491 2.00000
12 -9.2391 2.00000
13 -9.1251 2.00000
14 -8.9449 2.00000
15 -8.4429 2.00000
16 -8.3558 2.00000
17 -8.0440 2.00000
18 -7.4772 2.00000
19 -7.4390 2.00000
20 -7.0094 2.00000
21 -6.9521 2.00000
22 -6.4624 2.00000
23 -6.1388 2.00514
24 -5.9557 2.06376
25 -5.8197 1.93125
26 0.0004 0.00000
27 0.2699 0.00000
28 0.4947 0.00000
29 0.6631 0.00000
30 0.8066 0.00000
31 1.3252 0.00000
32 1.3905 0.00000
33 1.5206 0.00000
34 1.5671 0.00000
35 1.6667 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2804 2.00000
2 -23.7407 2.00000
3 -23.6824 2.00000
4 -23.1043 2.00000
5 -14.3486 2.00000
6 -13.1351 2.00000
7 -12.9773 2.00000
8 -11.2814 2.00000
9 -10.7181 2.00000
10 -10.0119 2.00000
11 -9.5501 2.00000
12 -9.2399 2.00000
13 -9.1259 2.00000
14 -8.9447 2.00000
15 -8.4437 2.00000
16 -8.3562 2.00000
17 -8.0444 2.00000
18 -7.4781 2.00000
19 -7.4399 2.00000
20 -7.0104 2.00000
21 -6.9530 2.00000
22 -6.4630 2.00000
23 -6.1395 2.00507
24 -5.9549 2.06404
25 -5.8240 1.94526
26 0.1756 0.00000
27 0.2721 0.00000
28 0.4615 0.00000
29 0.6526 0.00000
30 0.8080 0.00000
31 1.0073 0.00000
32 1.3620 0.00000
33 1.4414 0.00000
34 1.5594 0.00000
35 1.7611 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2803 2.00000
2 -23.7408 2.00000
3 -23.6825 2.00000
4 -23.1041 2.00000
5 -14.3472 2.00000
6 -13.1392 2.00000
7 -12.9772 2.00000
8 -11.2732 2.00000
9 -10.7146 2.00000
10 -10.0222 2.00000
11 -9.5564 2.00000
12 -9.2476 2.00000
13 -9.1237 2.00000
14 -8.9455 2.00000
15 -8.4442 2.00000
16 -8.3303 2.00000
17 -8.0563 2.00000
18 -7.4680 2.00000
19 -7.4366 2.00000
20 -7.0146 2.00000
21 -6.9488 2.00000
22 -6.4687 2.00000
23 -6.1510 2.00400
24 -5.9618 2.06146
25 -5.8153 1.91618
26 0.0930 0.00000
27 0.3531 0.00000
28 0.5363 0.00000
29 0.5803 0.00000
30 0.9500 0.00000
31 1.2180 0.00000
32 1.2693 0.00000
33 1.4110 0.00000
34 1.5875 0.00000
35 1.7171 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2804 2.00000
2 -23.7408 2.00000
3 -23.6824 2.00000
4 -23.1041 2.00000
5 -14.3486 2.00000
6 -13.1350 2.00000
7 -12.9773 2.00000
8 -11.2813 2.00000
9 -10.7183 2.00000
10 -10.0126 2.00000
11 -9.5495 2.00000
12 -9.2395 2.00000
13 -9.1266 2.00000
14 -8.9451 2.00000
15 -8.4421 2.00000
16 -8.3563 2.00000
17 -8.0453 2.00000
18 -7.4780 2.00000
19 -7.4399 2.00000
20 -7.0106 2.00000
21 -6.9509 2.00000
22 -6.4633 2.00000
23 -6.1409 2.00492
24 -5.9563 2.06354
25 -5.8217 1.93803
26 0.1611 0.00000
27 0.2572 0.00000
28 0.5296 0.00000
29 0.6272 0.00000
30 0.8172 0.00000
31 0.8727 0.00000
32 1.3729 0.00000
33 1.5044 0.00000
34 1.6887 0.00000
35 1.7650 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2803 2.00000
2 -23.7408 2.00000
3 -23.6824 2.00000
4 -23.1041 2.00000
5 -14.3472 2.00000
6 -13.1394 2.00000
7 -12.9772 2.00000
8 -11.2732 2.00000
9 -10.7141 2.00000
10 -10.0215 2.00000
11 -9.5570 2.00000
12 -9.2479 2.00000
13 -9.1241 2.00000
14 -8.9449 2.00000
15 -8.4443 2.00000
16 -8.3301 2.00000
17 -8.0563 2.00000
18 -7.4679 2.00000
19 -7.4370 2.00000
20 -7.0148 2.00000
21 -6.9491 2.00000
22 -6.4681 2.00000
23 -6.1511 2.00399
24 -5.9599 2.06217
25 -5.8189 1.92868
26 0.2654 0.00000
27 0.3557 0.00000
28 0.5710 0.00000
29 0.6391 0.00000
30 0.8643 0.00000
31 0.9455 0.00000
32 1.3022 0.00000
33 1.4176 0.00000
34 1.4829 0.00000
35 1.5891 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2803 2.00000
2 -23.7409 2.00000
3 -23.6825 2.00000
4 -23.1041 2.00000
5 -14.3473 2.00000
6 -13.1393 2.00000
7 -12.9771 2.00000
8 -11.2732 2.00000
9 -10.7144 2.00000
10 -10.0223 2.00000
11 -9.5563 2.00000
12 -9.2476 2.00000
13 -9.1249 2.00000
14 -8.9453 2.00000
15 -8.4429 2.00000
16 -8.3303 2.00000
17 -8.0571 2.00000
18 -7.4680 2.00000
19 -7.4367 2.00000
20 -7.0147 2.00000
21 -6.9469 2.00000
22 -6.4686 2.00000
23 -6.1520 2.00392
24 -5.9615 2.06155
25 -5.8166 1.92084
26 0.2147 0.00000
27 0.3888 0.00000
28 0.5111 0.00000
29 0.6099 0.00000
30 0.9555 0.00000
31 0.9820 0.00000
32 1.2403 0.00000
33 1.3936 0.00000
34 1.5829 0.00000
35 1.6396 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2803 2.00000
2 -23.7406 2.00000
3 -23.6825 2.00000
4 -23.1042 2.00000
5 -14.3486 2.00000
6 -13.1350 2.00000
7 -12.9773 2.00000
8 -11.2814 2.00000
9 -10.7179 2.00000
10 -10.0118 2.00000
11 -9.5500 2.00000
12 -9.2398 2.00000
13 -9.1271 2.00000
14 -8.9446 2.00000
15 -8.4423 2.00000
16 -8.3561 2.00000
17 -8.0452 2.00000
18 -7.4780 2.00000
19 -7.4403 2.00000
20 -7.0107 2.00000
21 -6.9511 2.00000
22 -6.4630 2.00000
23 -6.1404 2.00497
24 -5.9547 2.06410
25 -5.8253 1.94928
26 0.2191 0.00000
27 0.2978 0.00000
28 0.5576 0.00000
29 0.6765 0.00000
30 0.8305 0.00000
31 0.9701 0.00000
32 1.2426 0.00000
33 1.4137 0.00000
34 1.4474 0.00000
35 1.6452 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2799 2.00000
2 -23.7404 2.00000
3 -23.6821 2.00000
4 -23.1038 2.00000
5 -14.3471 2.00000
6 -13.1391 2.00000
7 -12.9770 2.00000
8 -11.2727 2.00000
9 -10.7137 2.00000
10 -10.0211 2.00000
11 -9.5566 2.00000
12 -9.2474 2.00000
13 -9.1250 2.00000
14 -8.9443 2.00000
15 -8.4426 2.00000
16 -8.3298 2.00000
17 -8.0565 2.00000
18 -7.4674 2.00000
19 -7.4364 2.00000
20 -7.0144 2.00000
21 -6.9469 2.00000
22 -6.4677 2.00000
23 -6.1515 2.00396
24 -5.9592 2.06247
25 -5.8197 1.93141
26 0.3319 0.00000
27 0.3710 0.00000
28 0.5921 0.00000
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30 0.9606 0.00000
31 1.0580 0.00000
32 1.2385 0.00000
33 1.2730 0.00000
34 1.5124 0.00000
35 1.5749 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 -16.759 -0.046 -0.021 0.005 0.058 0.026 -0.006
-16.759 20.564 0.058 0.026 -0.006 -0.073 -0.033 0.008
-0.046 0.058 -10.252 0.014 -0.040 12.664 -0.018 0.054
-0.021 0.026 0.014 -10.252 0.062 -0.018 12.664 -0.082
0.005 -0.006 -0.040 0.062 -10.338 0.054 -0.082 12.779
0.058 -0.073 12.664 -0.018 0.054 -15.563 0.024 -0.072
0.026 -0.033 -0.018 12.664 -0.082 0.024 -15.563 0.111
-0.006 0.008 0.054 -0.082 12.779 -0.072 0.111 -15.718
total augmentation occupancy for first ion, spin component: 1
3.012 0.573 0.164 0.071 -0.016 0.066 0.029 -0.007
0.573 0.141 0.149 0.067 -0.016 0.030 0.013 -0.003
0.164 0.149 2.283 -0.031 0.083 0.288 -0.019 0.055
0.071 0.067 -0.031 2.288 -0.120 -0.019 0.288 -0.084
-0.016 -0.016 0.083 -0.120 2.450 0.055 -0.085 0.405
0.066 0.030 0.288 -0.019 0.055 0.041 -0.006 0.016
0.029 0.013 -0.019 0.288 -0.085 -0.006 0.042 -0.024
-0.007 -0.003 0.055 -0.084 0.405 0.016 -0.024 0.075
------------------------ 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 29.75549 1300.98772 -176.79189 -59.76843 -87.13569 -744.67800
Hartree 767.91280 1722.94747 632.23383 -50.22016 -56.63308 -488.94694
E(xc) -204.82441 -204.10275 -205.10239 -0.13970 -0.19339 -0.66072
Local -1377.61161 -3580.87357 -1044.25460 110.14629 139.94232 1211.30394
n-local 12.65687 14.28454 16.53064 1.53128 0.42648 -0.17979
augment 7.92850 6.94267 7.75391 -0.22274 0.03563 0.76715
Kinetic 753.84541 734.62896 757.81743 -3.99593 3.25526 24.08675
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8038902 2.3480951 -4.2800073 -2.6694024 -0.3024565 1.6923917
in kB -4.4923294 3.7620648 -6.8573306 -4.2768560 -0.4845889 2.7115116
external PRESSURE = -2.5291984 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
-----------------------------------------------------------------------------------------------
-.411E+02 0.202E+03 0.673E+02 0.430E+02 -.220E+03 -.757E+02 -.198E+01 0.185E+02 0.847E+01 0.137E-03 -.483E-03 -.632E-04
-.111E+03 -.366E+02 0.163E+03 0.109E+03 0.371E+02 -.179E+03 0.238E+01 -.476E+00 0.157E+02 0.183E-03 -.544E-05 -.487E-04
0.700E+02 0.697E+02 -.196E+03 -.650E+02 -.760E+02 0.216E+03 -.496E+01 0.622E+01 -.198E+02 0.206E-04 -.261E-03 0.364E-03
0.934E+02 -.138E+03 -.380E+01 -.102E+03 0.144E+03 -.354E+01 0.922E+01 -.635E+01 0.724E+01 0.146E-03 0.205E-03 0.636E-04
0.116E+03 0.145E+03 -.115E+02 -.119E+03 -.147E+03 0.115E+02 0.302E+01 0.195E+01 0.110E+00 0.215E-03 0.353E-03 0.315E-03
-.176E+03 0.788E+02 0.440E+02 0.179E+03 -.778E+02 -.439E+02 -.275E+01 -.109E+01 -.520E-01 -.632E-05 -.611E-03 0.130E-03
0.108E+03 -.859E+02 -.139E+03 -.110E+03 0.869E+02 0.142E+03 0.189E+01 -.910E+00 -.271E+01 -.343E-04 -.883E-03 0.403E-03
-.706E+02 -.165E+03 0.620E+02 0.775E+02 0.165E+03 -.635E+02 -.709E+01 -.170E+00 0.215E+01 0.286E-03 0.481E-03 -.135E-03
0.110E+02 0.426E+02 -.281E+02 -.111E+02 -.453E+02 0.300E+02 0.860E-01 0.263E+01 -.189E+01 0.105E-04 0.728E-05 -.458E-05
0.464E+02 0.152E+02 0.276E+02 -.490E+02 -.151E+02 -.297E+02 0.247E+01 -.144E+00 0.202E+01 -.482E-05 -.191E-04 0.233E-04
-.320E+02 0.216E+02 0.413E+02 0.334E+02 -.229E+02 -.441E+02 -.133E+01 0.103E+01 0.276E+01 0.276E-04 -.697E-04 -.170E-04
-.472E+02 0.583E+01 -.294E+02 0.494E+02 -.569E+01 0.319E+02 -.201E+01 -.324E+00 -.245E+01 0.310E-04 -.427E-04 0.166E-04
0.514E+02 -.144E+02 -.117E+02 -.543E+02 0.148E+02 0.115E+02 0.309E+01 -.490E+00 0.865E-01 -.347E-04 -.449E-04 0.321E-04
-.553E+01 -.227E+02 -.492E+02 0.672E+01 0.238E+02 0.517E+02 -.114E+01 -.111E+01 -.271E+01 0.136E-04 -.337E-04 0.285E-04
0.367E+01 -.392E+02 0.271E+02 -.209E+01 0.424E+02 -.302E+02 -.207E+01 -.268E+01 0.326E+01 0.350E-04 0.649E-04 0.140E-04
-.833E+01 -.291E+02 0.459E+02 0.805E+01 0.303E+02 -.485E+02 -.291E+00 -.114E+01 0.289E+01 0.365E-04 0.701E-04 -.908E-05
-.393E+02 -.334E+02 -.187E+02 0.413E+02 0.349E+02 0.205E+02 -.209E+01 -.153E+01 -.177E+01 0.760E-05 0.510E-04 -.158E-04
0.318E+02 -.321E+02 -.480E+00 -.343E+02 0.307E+02 0.326E+01 0.264E+01 0.241E+01 -.333E+01 0.211E-04 0.128E-03 -.202E-04
-----------------------------------------------------------------------------------------------
0.921E+00 -.164E+02 -.998E+01 0.000E+00 -.320E-13 -.906E-13 -.916E+00 0.164E+02 0.998E+01 0.109E-02 -.109E-02 0.108E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69257 2.23431 4.88312 -0.076582 -0.209160 0.053294
5.42643 4.68842 4.08721 0.347483 0.087665 -0.275885
3.26054 3.54486 6.78780 0.048148 -0.114738 0.016918
3.65426 5.86829 5.47972 0.342817 -0.159794 -0.103102
3.30972 2.24890 5.77628 0.000146 0.081645 0.064218
5.94076 3.19570 4.43881 0.136510 -0.067004 0.001974
2.95756 5.16008 6.79186 -0.035457 0.074942 0.029437
4.98901 6.20953 4.48327 -0.186066 -0.655212 0.625297
3.27303 1.04033 6.62902 0.036494 -0.121454 -0.003788
2.16307 2.31440 4.83985 -0.114111 -0.041326 -0.099755
6.55408 2.69439 3.18867 0.065188 -0.287614 0.030061
6.88422 3.32733 5.57298 0.223080 -0.179140 0.119434
1.48121 5.39823 6.73534 0.161092 -0.014441 -0.113757
3.50871 5.69956 8.07172 0.057755 0.007850 -0.177599
3.68037 7.88673 4.28458 -0.496414 0.536758 0.127780
5.05242 6.79996 3.10635 -0.565103 0.118188 0.267610
5.97975 6.93707 5.33321 -0.093183 -0.040931 -0.004793
3.29315 7.47710 4.82078 0.148201 0.983764 -0.557344
-----------------------------------------------------------------------------------
total drift: 0.005867 0.015586 -0.001661
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3042510316 eV
energy without entropy= -90.3307264768 energy(sigma->0) = -90.31307618
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.973 0.005 4.216
2 1.236 2.995 0.005 4.236
3 1.238 2.972 0.005 4.215
4 1.235 2.969 0.004 4.209
5 0.674 0.960 0.306 1.940
6 0.675 0.976 0.323 1.974
7 0.670 0.951 0.305 1.926
8 0.667 0.923 0.293 1.883
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.154
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.152
15 0.159 0.001 0.000 0.160
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.148 0.002 0.000 0.150
--------------------------------------------------
tot 9.16 15.73 1.25 26.13
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.643
User time (sec): 159.772
System time (sec): 0.872
Elapsed time (sec): 160.838
Maximum memory used (kb): 896896.
Average memory used (kb): N/A
Minor page faults: 139256
Major page faults: 0
Voluntary context switches: 2835