./iterations/neb0_image04_iter211_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 06:20:24
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.465 0.258 0.489- 6 1.63 5 1.64
2 0.550 0.504 0.422- 6 1.62 8 1.64
3 0.290 0.347 0.679- 5 1.65 7 1.65
4 0.264 0.582 0.559- 18 0.97 7 1.65
5 0.326 0.228 0.570- 9 1.49 10 1.50 1 1.64 3 1.65
6 0.593 0.350 0.446- 11 1.47 12 1.49 2 1.62 1 1.63
7 0.247 0.505 0.704- 13 1.49 14 1.49 4 1.65 3 1.65
8 0.573 0.665 0.400- 16 1.48 15 1.48 17 1.49 2 1.64
9 0.342 0.102 0.647- 5 1.49
10 0.216 0.216 0.469- 5 1.50
11 0.646 0.292 0.321- 6 1.47
12 0.697 0.346 0.552- 6 1.49
13 0.105 0.516 0.749- 7 1.49
14 0.345 0.558 0.804- 7 1.49
15 0.444 0.734 0.426- 8 1.48
16 0.615 0.691 0.260- 8 1.48
17 0.681 0.715 0.490- 8 1.49
18 0.211 0.663 0.546- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.464982200 0.258247620 0.488955610
0.549812760 0.504040600 0.422229250
0.289657810 0.347283420 0.678703900
0.264257770 0.582116910 0.559055130
0.325915740 0.228371430 0.570034860
0.592642670 0.349796070 0.445928030
0.247380670 0.505029660 0.703981740
0.572897390 0.665163960 0.399769890
0.342062180 0.101515160 0.647010720
0.216484280 0.216180770 0.468807270
0.645949630 0.292499400 0.320906350
0.696859820 0.345648140 0.551804440
0.105421450 0.516218930 0.748695970
0.345085240 0.557694930 0.803969430
0.444205590 0.734130680 0.425955090
0.614741780 0.690720790 0.259866720
0.680850780 0.715323470 0.489645630
0.210878220 0.662535910 0.545738140
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)
0.46498220 0.25824762 0.48895561
0.54981276 0.50404060 0.42222925
0.28965781 0.34728342 0.67870390
0.26425777 0.58211691 0.55905513
0.32591574 0.22837143 0.57003486
0.59264267 0.34979607 0.44592803
0.24738067 0.50502966 0.70398174
0.57289739 0.66516396 0.39976989
0.34206218 0.10151516 0.64701072
0.21648428 0.21618077 0.46880727
0.64594963 0.29249940 0.32090635
0.69685982 0.34564814 0.55180444
0.10542145 0.51621893 0.74869597
0.34508524 0.55769493 0.80396943
0.44420559 0.73413068 0.42595509
0.61474178 0.69072079 0.25986672
0.68085078 0.71532347 0.48964563
0.21087822 0.66253591 0.54573814
position of ions in cartesian coordinates (Angst):
4.64982200 2.58247620 4.88955610
5.49812760 5.04040600 4.22229250
2.89657810 3.47283420 6.78703900
2.64257770 5.82116910 5.59055130
3.25915740 2.28371430 5.70034860
5.92642670 3.49796070 4.45928030
2.47380670 5.05029660 7.03981740
5.72897390 6.65163960 3.99769890
3.42062180 1.01515160 6.47010720
2.16484280 2.16180770 4.68807270
6.45949630 2.92499400 3.20906350
6.96859820 3.45648140 5.51804440
1.05421450 5.16218930 7.48695970
3.45085240 5.57694930 8.03969430
4.44205590 7.34130680 4.25955090
6.14741780 6.90720790 2.59866720
6.80850780 7.15323470 4.89645630
2.10878220 6.62535910 5.45738140
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1337
Maximum index for augmentation-charges 4069 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3686116E+03 (-0.1429153E+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 = 910.09403760
-Hartree energ DENC = -2703.44315347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86738111
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00528440
eigenvalues EBANDS = -270.62622150
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.61157733 eV
energy without entropy = 368.61686173 energy(sigma->0) = 368.61333879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3668324E+03 (-0.3551607E+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 = 910.09403760
-Hartree energ DENC = -2703.44315347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86738111
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00363472
eigenvalues EBANDS = -637.46754327
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.77917467 eV
energy without entropy = 1.77553996 energy(sigma->0) = 1.77796310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9777950E+02 (-0.9748639E+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 = 910.09403760
-Hartree energ DENC = -2703.44315347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86738111
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02412134
eigenvalues EBANDS = -735.26753169
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.00032712 eV
energy without entropy = -96.02444846 energy(sigma->0) = -96.00836756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4292209E+01 (-0.4283877E+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 = 910.09403760
-Hartree energ DENC = -2703.44315347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86738111
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02862616
eigenvalues EBANDS = -739.56424503
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29253564 eV
energy without entropy = -100.32116180 energy(sigma->0) = -100.30207769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8381779E-01 (-0.8378242E-01)
number of electron 50.0000038 magnetization
augmentation part 2.6804875 magnetization
Broyden mixing:
rms(total) = 0.22365E+01 rms(broyden)= 0.22354E+01
rms(prec ) = 0.27501E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.09403760
-Hartree energ DENC = -2703.44315347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86738111
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02845007
eigenvalues EBANDS = -739.64788673
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.37635343 eV
energy without entropy = -100.40480350 energy(sigma->0) = -100.38583678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) : 0.8709410E+01 (-0.3113228E+01)
number of electron 50.0000030 magnetization
augmentation part 2.1157750 magnetization
Broyden mixing:
rms(total) = 0.11725E+01 rms(broyden)= 0.11721E+01
rms(prec ) = 0.13112E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1710
1.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.09403760
-Hartree energ DENC = -2807.70551930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62768762
PAW double counting = 3120.82043480 -3059.25307820
entropy T*S EENTRO = 0.02595275
eigenvalues EBANDS = -631.91161039
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66694393 eV
energy without entropy = -91.69289667 energy(sigma->0) = -91.67559484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8717534E+00 (-0.1776755E+00)
number of electron 50.0000027 magnetization
augmentation part 2.0338652 magnetization
Broyden mixing:
rms(total) = 0.48416E+00 rms(broyden)= 0.48408E+00
rms(prec ) = 0.59540E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2681
1.1168 1.4195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.09403760
-Hartree energ DENC = -2834.52023348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.73828285
PAW double counting = 4757.16846364 -4695.71992232
entropy T*S EENTRO = 0.02558274
eigenvalues EBANDS = -606.21655277
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.79519054 eV
energy without entropy = -90.82077328 energy(sigma->0) = -90.80371812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4154403E+00 (-0.5562475E-01)
number of electron 50.0000029 magnetization
augmentation part 2.0530351 magnetization
Broyden mixing:
rms(total) = 0.17213E+00 rms(broyden)= 0.17211E+00
rms(prec ) = 0.23743E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4482
2.1730 1.0858 1.0858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.09403760
-Hartree energ DENC = -2850.92215889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.03886800
PAW double counting = 5497.89519448 -5436.46256922
entropy T*S EENTRO = 0.02471318
eigenvalues EBANDS = -590.68298655
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37975021 eV
energy without entropy = -90.40446338 energy(sigma->0) = -90.38798793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9274694E-01 (-0.1660974E-01)
number of electron 50.0000029 magnetization
augmentation part 2.0598822 magnetization
Broyden mixing:
rms(total) = 0.50803E-01 rms(broyden)= 0.50779E-01
rms(prec ) = 0.99191E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3912
2.2459 1.1718 1.1718 0.9754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.09403760
-Hartree energ DENC = -2866.54727042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02141432
PAW double counting = 5820.68430384 -5759.30478743
entropy T*S EENTRO = 0.02516072
eigenvalues EBANDS = -575.89501309
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28700327 eV
energy without entropy = -90.31216399 energy(sigma->0) = -90.29539017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9803796E-02 (-0.4090471E-02)
number of electron 50.0000029 magnetization
augmentation part 2.0494680 magnetization
Broyden mixing:
rms(total) = 0.34778E-01 rms(broyden)= 0.34757E-01
rms(prec ) = 0.67201E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3857
2.1688 1.7493 0.8816 1.0645 1.0645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.09403760
-Hartree energ DENC = -2873.47708798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31497658
PAW double counting = 5846.23595706 -5784.87162832
entropy T*S EENTRO = 0.02552215
eigenvalues EBANDS = -569.23412776
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27719947 eV
energy without entropy = -90.30272162 energy(sigma->0) = -90.28570685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1952023E-02 (-0.5484806E-03)
number of electron 50.0000029 magnetization
augmentation part 2.0489077 magnetization
Broyden mixing:
rms(total) = 0.18971E-01 rms(broyden)= 0.18940E-01
rms(prec ) = 0.47084E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4402
2.3708 2.3708 0.9026 0.9026 1.0472 1.0472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.09403760
-Hartree energ DENC = -2876.19218829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36292215
PAW double counting = 5816.22706508 -5754.83748379
entropy T*S EENTRO = 0.02441778
eigenvalues EBANDS = -566.59307322
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27915149 eV
energy without entropy = -90.30356928 energy(sigma->0) = -90.28729075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2372557E-02 (-0.3505476E-03)
number of electron 50.0000029 magnetization
augmentation part 2.0503123 magnetization
Broyden mixing:
rms(total) = 0.12113E-01 rms(broyden)= 0.12084E-01
rms(prec ) = 0.29214E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4001
2.5555 2.4568 1.1267 1.1267 0.9360 0.7996 0.7996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.09403760
-Hartree energ DENC = -2879.46876499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44722581
PAW double counting = 5796.58885233 -5735.18268750
entropy T*S EENTRO = 0.02543731
eigenvalues EBANDS = -563.42077580
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28152405 eV
energy without entropy = -90.30696136 energy(sigma->0) = -90.29000315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.3105438E-02 (-0.1843879E-03)
number of electron 50.0000029 magnetization
augmentation part 2.0512211 magnetization
Broyden mixing:
rms(total) = 0.94669E-02 rms(broyden)= 0.94636E-02
rms(prec ) = 0.19766E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5834
3.4793 2.4601 1.9137 1.1421 1.1421 0.9918 0.7693 0.7693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.09403760
-Hartree energ DENC = -2881.15051852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47327746
PAW double counting = 5784.46353046 -5723.04687076
entropy T*S EENTRO = 0.02494658
eigenvalues EBANDS = -561.77818350
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28462949 eV
energy without entropy = -90.30957606 energy(sigma->0) = -90.29294501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.4910800E-02 (-0.2396455E-03)
number of electron 50.0000029 magnetization
augmentation part 2.0501842 magnetization
Broyden mixing:
rms(total) = 0.60203E-02 rms(broyden)= 0.60174E-02
rms(prec ) = 0.10479E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5500
3.9145 2.5018 1.9727 1.1110 1.1110 0.9549 0.9549 0.7146 0.7146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.09403760
-Hartree energ DENC = -2883.12924516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50251240
PAW double counting = 5780.51898513 -5719.10060181
entropy T*S EENTRO = 0.02497594
eigenvalues EBANDS = -559.83535558
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28954029 eV
energy without entropy = -90.31451623 energy(sigma->0) = -90.29786560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1106234E-02 (-0.2163514E-04)
number of electron 50.0000029 magnetization
augmentation part 2.0501398 magnetization
Broyden mixing:
rms(total) = 0.45564E-02 rms(broyden)= 0.45561E-02
rms(prec ) = 0.81834E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6511
4.3540 2.5678 2.2878 1.2366 1.2366 1.1859 1.1859 0.9396 0.7582 0.7582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.09403760
-Hartree energ DENC = -2883.23072259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49740559
PAW double counting = 5778.85947636 -5717.43975219
entropy T*S EENTRO = 0.02499179
eigenvalues EBANDS = -559.73123428
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29064652 eV
energy without entropy = -90.31563831 energy(sigma->0) = -90.29897712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 697
total energy-change (2. order) :-0.2942076E-02 (-0.1239862E-03)
number of electron 50.0000029 magnetization
augmentation part 2.0505332 magnetization
Broyden mixing:
rms(total) = 0.49265E-02 rms(broyden)= 0.49221E-02
rms(prec ) = 0.69352E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6371
5.1407 2.6511 2.1547 1.3720 1.1055 1.1055 1.0087 1.0087 0.9541 0.7536
0.7536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.09403760
-Hartree energ DENC = -2883.54193468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49448549
PAW double counting = 5779.10925465 -5717.68921919
entropy T*S EENTRO = 0.02502645
eigenvalues EBANDS = -559.42039011
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29358860 eV
energy without entropy = -90.31861504 energy(sigma->0) = -90.30193075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.3285388E-03 (-0.1650207E-04)
number of electron 50.0000029 magnetization
augmentation part 2.0504926 magnetization
Broyden mixing:
rms(total) = 0.36661E-02 rms(broyden)= 0.36660E-02
rms(prec ) = 0.52039E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6442
5.4203 2.7972 2.3011 1.5634 0.9475 0.9475 1.1458 1.1458 1.0479 0.9119
0.7509 0.7509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.09403760
-Hartree energ DENC = -2883.54710448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49212512
PAW double counting = 5778.58520184 -5717.16542416
entropy T*S EENTRO = 0.02502188
eigenvalues EBANDS = -559.41292614
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29391714 eV
energy without entropy = -90.31893902 energy(sigma->0) = -90.30225776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 713
total energy-change (2. order) :-0.6359577E-03 (-0.2330624E-04)
number of electron 50.0000029 magnetization
augmentation part 2.0503869 magnetization
Broyden mixing:
rms(total) = 0.11958E-02 rms(broyden)= 0.11920E-02
rms(prec ) = 0.21774E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7536
6.2965 3.0112 2.4555 1.6569 1.6569 1.0367 1.0367 1.1481 1.1481 0.9216
0.9216 0.7532 0.7532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.09403760
-Hartree energ DENC = -2883.60827734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49241813
PAW double counting = 5780.70890237 -5719.28939894
entropy T*S EENTRO = 0.02501795
eigenvalues EBANDS = -559.35240407
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29455309 eV
energy without entropy = -90.31957104 energy(sigma->0) = -90.30289241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.7159824E-03 (-0.1098197E-04)
number of electron 50.0000029 magnetization
augmentation part 2.0501862 magnetization
Broyden mixing:
rms(total) = 0.12604E-02 rms(broyden)= 0.12595E-02
rms(prec ) = 0.16643E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7802
6.8954 3.4390 2.4981 2.1727 0.9965 0.9965 1.1321 1.1321 1.1572 1.1572
0.7550 0.7550 0.9183 0.9183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.09403760
-Hartree energ DENC = -2883.60534308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49078673
PAW double counting = 5780.76306982 -5719.34390485
entropy T*S EENTRO = 0.02500325
eigenvalues EBANDS = -559.35406974
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29526908 eV
energy without entropy = -90.32027233 energy(sigma->0) = -90.30360349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1348125E-03 (-0.9122773E-06)
number of electron 50.0000029 magnetization
augmentation part 2.0502429 magnetization
Broyden mixing:
rms(total) = 0.10166E-02 rms(broyden)= 0.10166E-02
rms(prec ) = 0.13207E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8532
7.3196 3.9606 2.5641 2.2967 1.4456 1.4456 1.0600 1.0600 1.1372 1.1372
0.7537 0.7537 1.0051 0.9295 0.9295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.09403760
-Hartree energ DENC = -2883.57989738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48898347
PAW double counting = 5780.25341561 -5718.83380074
entropy T*S EENTRO = 0.02501178
eigenvalues EBANDS = -559.37830543
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29540389 eV
energy without entropy = -90.32041567 energy(sigma->0) = -90.30374115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 548
total energy-change (2. order) :-0.1187149E-03 (-0.2705659E-05)
number of electron 50.0000029 magnetization
augmentation part 2.0503604 magnetization
Broyden mixing:
rms(total) = 0.60817E-03 rms(broyden)= 0.60757E-03
rms(prec ) = 0.79711E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8519
7.5028 4.3543 2.6763 2.4254 1.7438 1.0649 1.0649 1.1810 1.1810 1.1189
0.9636 0.9636 0.9968 0.7551 0.7551 0.8826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.09403760
-Hartree energ DENC = -2883.56007663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48815596
PAW double counting = 5779.73401438 -5718.31413678
entropy T*S EENTRO = 0.02501716
eigenvalues EBANDS = -559.39768549
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29552260 eV
energy without entropy = -90.32053976 energy(sigma->0) = -90.30386166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.3954414E-04 (-0.6453878E-06)
number of electron 50.0000029 magnetization
augmentation part 2.0503076 magnetization
Broyden mixing:
rms(total) = 0.37086E-03 rms(broyden)= 0.37074E-03
rms(prec ) = 0.44943E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8529
7.6889 4.5837 2.7706 2.4821 1.9752 1.0526 1.0526 1.0577 1.0577 1.1266
1.1266 1.2530 0.7537 0.7537 0.9174 0.9239 0.9239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.09403760
-Hartree energ DENC = -2883.56826931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48883880
PAW double counting = 5779.63768250 -5718.21796022
entropy T*S EENTRO = 0.02501054
eigenvalues EBANDS = -559.39005324
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29556215 eV
energy without entropy = -90.32057268 energy(sigma->0) = -90.30389899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 498
total energy-change (2. order) :-0.1167430E-04 (-0.6199386E-06)
number of electron 50.0000029 magnetization
augmentation part 2.0503276 magnetization
Broyden mixing:
rms(total) = 0.40887E-03 rms(broyden)= 0.40863E-03
rms(prec ) = 0.50771E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8219
7.7204 4.6842 2.7465 2.5380 1.9605 1.0724 1.0724 1.1262 1.1262 1.1635
1.1635 1.1471 0.7532 0.7532 0.9220 0.8917 0.9767 0.9767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.09403760
-Hartree energ DENC = -2883.56704299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48881236
PAW double counting = 5779.48753351 -5718.06781381
entropy T*S EENTRO = 0.02500852
eigenvalues EBANDS = -559.39126021
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29557382 eV
energy without entropy = -90.32058234 energy(sigma->0) = -90.30391000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.4437311E-05 (-0.1623320E-06)
number of electron 50.0000029 magnetization
augmentation part 2.0503276 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.09403760
-Hartree energ DENC = -2883.57224200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48910181
PAW double counting = 5779.59286041 -5718.17326588
entropy T*S EENTRO = 0.02500844
eigenvalues EBANDS = -559.38622983
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29557826 eV
energy without entropy = -90.32058670 energy(sigma->0) = -90.30391441
--------------------------------------------------------------------------------------------------------
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 -79.7018 2 -79.6350 3 -79.5090 4 -79.5368 5 -93.0919
6 -92.9871 7 -92.9360 8 -92.6351 9 -39.6103 10 -39.5391
11 -39.5749 12 -39.5575 13 -39.5698 14 -39.4051 15 -39.5962
16 -39.6067 17 -39.6444 18 -43.9021
E-fermi : -5.6796 XC(G=0): -2.6638 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1617 2.00000
2 -23.9764 2.00000
3 -23.5883 2.00000
4 -23.2545 2.00000
5 -14.1039 2.00000
6 -13.3530 2.00000
7 -12.5086 2.00000
8 -11.4198 2.00000
9 -10.4415 2.00000
10 -9.8666 2.00000
11 -9.3656 2.00000
12 -9.2987 2.00000
13 -8.7878 2.00000
14 -8.6871 2.00000
15 -8.3826 2.00000
16 -8.0819 2.00000
17 -7.8469 2.00000
18 -7.2873 2.00000
19 -7.1732 2.00000
20 -7.1066 2.00000
21 -6.6931 2.00000
22 -6.4069 2.00000
23 -6.1833 2.00213
24 -5.8775 2.04794
25 -5.8280 1.94740
26 -0.0915 0.00000
27 0.1966 0.00000
28 0.4848 0.00000
29 0.6533 0.00000
30 0.9720 0.00000
31 1.1512 0.00000
32 1.3994 0.00000
33 1.5025 0.00000
34 1.6155 0.00000
35 1.8129 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1622 2.00000
2 -23.9768 2.00000
3 -23.5888 2.00000
4 -23.2550 2.00000
5 -14.1041 2.00000
6 -13.3533 2.00000
7 -12.5089 2.00000
8 -11.4208 2.00000
9 -10.4400 2.00000
10 -9.8676 2.00000
11 -9.3673 2.00000
12 -9.3003 2.00000
13 -8.7879 2.00000
14 -8.6854 2.00000
15 -8.3832 2.00000
16 -8.0832 2.00000
17 -7.8477 2.00000
18 -7.2870 2.00000
19 -7.1731 2.00000
20 -7.1083 2.00000
21 -6.6946 2.00000
22 -6.4089 2.00000
23 -6.1844 2.00208
24 -5.8742 2.04414
25 -5.8338 1.96429
26 0.1034 0.00000
27 0.2396 0.00000
28 0.4803 0.00000
29 0.5656 0.00000
30 0.9035 0.00000
31 1.0185 0.00000
32 1.3392 0.00000
33 1.4416 0.00000
34 1.6646 0.00000
35 1.6906 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1621 2.00000
2 -23.9769 2.00000
3 -23.5889 2.00000
4 -23.2551 2.00000
5 -14.1037 2.00000
6 -13.3534 2.00000
7 -12.5102 2.00000
8 -11.4206 2.00000
9 -10.4370 2.00000
10 -9.8694 2.00000
11 -9.3719 2.00000
12 -9.2987 2.00000
13 -8.7867 2.00000
14 -8.6811 2.00000
15 -8.3850 2.00000
16 -8.0835 2.00000
17 -7.8518 2.00000
18 -7.2836 2.00000
19 -7.1778 2.00000
20 -7.1070 2.00000
21 -6.6937 2.00000
22 -6.4034 2.00000
23 -6.1877 2.00193
24 -5.8784 2.04892
25 -5.8253 1.93862
26 -0.0132 0.00000
27 0.2580 0.00000
28 0.4835 0.00000
29 0.7031 0.00000
30 0.8775 0.00000
31 1.0404 0.00000
32 1.1254 0.00000
33 1.5754 0.00000
34 1.7306 0.00000
35 1.7513 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1623 2.00000
2 -23.9768 2.00000
3 -23.5888 2.00000
4 -23.2550 2.00000
5 -14.1042 2.00000
6 -13.3532 2.00000
7 -12.5090 2.00000
8 -11.4205 2.00000
9 -10.4415 2.00000
10 -9.8672 2.00000
11 -9.3659 2.00000
12 -9.2995 2.00000
13 -8.7881 2.00000
14 -8.6873 2.00000
15 -8.3830 2.00000
16 -8.0833 2.00000
17 -7.8473 2.00000
18 -7.2878 2.00000
19 -7.1732 2.00000
20 -7.1079 2.00000
21 -6.6939 2.00000
22 -6.4074 2.00000
23 -6.1844 2.00208
24 -5.8775 2.04801
25 -5.8295 1.95193
26 -0.0406 0.00000
27 0.2226 0.00000
28 0.5511 0.00000
29 0.6880 0.00000
30 0.7245 0.00000
31 1.2459 0.00000
32 1.3505 0.00000
33 1.4394 0.00000
34 1.5943 0.00000
35 1.6599 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1621 2.00000
2 -23.9768 2.00000
3 -23.5889 2.00000
4 -23.2551 2.00000
5 -14.1037 2.00000
6 -13.3534 2.00000
7 -12.5101 2.00000
8 -11.4208 2.00000
9 -10.4350 2.00000
10 -9.8699 2.00000
11 -9.3729 2.00000
12 -9.3000 2.00000
13 -8.7863 2.00000
14 -8.6788 2.00000
15 -8.3852 2.00000
16 -8.0843 2.00000
17 -7.8521 2.00000
18 -7.2827 2.00000
19 -7.1771 2.00000
20 -7.1081 2.00000
21 -6.6944 2.00000
22 -6.4049 2.00000
23 -6.1879 2.00192
24 -5.8744 2.04445
25 -5.8298 1.95282
26 0.1685 0.00000
27 0.3139 0.00000
28 0.5315 0.00000
29 0.5683 0.00000
30 0.8329 0.00000
31 1.0206 0.00000
32 1.2003 0.00000
33 1.3794 0.00000
34 1.4443 0.00000
35 1.7284 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1621 2.00000
2 -23.9769 2.00000
3 -23.5888 2.00000
4 -23.2550 2.00000
5 -14.1037 2.00000
6 -13.3533 2.00000
7 -12.5103 2.00000
8 -11.4205 2.00000
9 -10.4366 2.00000
10 -9.8696 2.00000
11 -9.3717 2.00000
12 -9.2991 2.00000
13 -8.7864 2.00000
14 -8.6807 2.00000
15 -8.3850 2.00000
16 -8.0844 2.00000
17 -7.8517 2.00000
18 -7.2835 2.00000
19 -7.1771 2.00000
20 -7.1074 2.00000
21 -6.6934 2.00000
22 -6.4032 2.00000
23 -6.1881 2.00191
24 -5.8780 2.04850
25 -5.8260 1.94099
26 0.0063 0.00000
27 0.3114 0.00000
28 0.5032 0.00000
29 0.7041 0.00000
30 0.8549 0.00000
31 0.9908 0.00000
32 1.2946 0.00000
33 1.4189 0.00000
34 1.5434 0.00000
35 1.6356 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1623 2.00000
2 -23.9768 2.00000
3 -23.5887 2.00000
4 -23.2550 2.00000
5 -14.1042 2.00000
6 -13.3533 2.00000
7 -12.5090 2.00000
8 -11.4208 2.00000
9 -10.4397 2.00000
10 -9.8678 2.00000
11 -9.3670 2.00000
12 -9.3008 2.00000
13 -8.7877 2.00000
14 -8.6849 2.00000
15 -8.3832 2.00000
16 -8.0841 2.00000
17 -7.8475 2.00000
18 -7.2867 2.00000
19 -7.1728 2.00000
20 -7.1089 2.00000
21 -6.6945 2.00000
22 -6.4086 2.00000
23 -6.1847 2.00207
24 -5.8734 2.04311
25 -5.8344 1.96614
26 0.0994 0.00000
27 0.2692 0.00000
28 0.5562 0.00000
29 0.6685 0.00000
30 0.9416 0.00000
31 0.9581 0.00000
32 1.2417 0.00000
33 1.3622 0.00000
34 1.5049 0.00000
35 1.6311 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1617 2.00000
2 -23.9765 2.00000
3 -23.5884 2.00000
4 -23.2547 2.00000
5 -14.1035 2.00000
6 -13.3532 2.00000
7 -12.5099 2.00000
8 -11.4205 2.00000
9 -10.4346 2.00000
10 -9.8699 2.00000
11 -9.3725 2.00000
12 -9.3000 2.00000
13 -8.7856 2.00000
14 -8.6782 2.00000
15 -8.3846 2.00000
16 -8.0848 2.00000
17 -7.8516 2.00000
18 -7.2819 2.00000
19 -7.1760 2.00000
20 -7.1078 2.00000
21 -6.6937 2.00000
22 -6.4039 2.00000
23 -6.1879 2.00192
24 -5.8734 2.04318
25 -5.8300 1.95350
26 0.1531 0.00000
27 0.3554 0.00000
28 0.5739 0.00000
29 0.6078 0.00000
30 0.8787 0.00000
31 1.0639 0.00000
32 1.1518 0.00000
33 1.3403 0.00000
34 1.5007 0.00000
35 1.6459 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
13.683 -16.766 -0.031 -0.019 0.004 0.039 0.024 -0.005
-16.766 20.573 0.039 0.024 -0.005 -0.050 -0.030 0.007
-0.031 0.039 -10.255 0.021 -0.055 12.668 -0.028 0.074
-0.019 0.024 0.021 -10.248 0.058 -0.028 12.659 -0.078
0.004 -0.005 -0.055 0.058 -10.344 0.074 -0.078 12.786
0.039 -0.050 12.668 -0.028 0.074 -15.568 0.038 -0.099
0.024 -0.030 -0.028 12.659 -0.078 0.038 -15.556 0.105
-0.005 0.007 0.074 -0.078 12.786 -0.099 0.105 -15.727
total augmentation occupancy for first ion, spin component: 1
3.031 0.584 0.109 0.063 -0.013 0.043 0.025 -0.006
0.584 0.141 0.100 0.061 -0.014 0.019 0.012 -0.003
0.109 0.100 2.291 -0.047 0.113 0.291 -0.030 0.075
0.063 0.061 -0.047 2.287 -0.118 -0.030 0.283 -0.080
-0.013 -0.014 0.113 -0.118 2.475 0.075 -0.080 0.412
0.043 0.019 0.291 -0.030 0.075 0.042 -0.009 0.021
0.025 0.012 -0.030 0.283 -0.080 -0.009 0.041 -0.022
-0.006 -0.003 0.075 -0.080 0.412 0.021 -0.022 0.077
------------------------ 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 227.91374 1015.59198 -333.41377 -36.18659 -156.64517 -584.59933
Hartree 971.70379 1415.36741 496.50300 -17.02440 -98.16608 -423.69598
E(xc) -204.42844 -203.46189 -204.56946 -0.11980 -0.15233 -0.33144
Local -1787.61718 -2974.61135 -757.08445 43.36237 247.14264 996.76244
n-local 16.55674 15.92932 16.31936 -0.37207 -0.33926 0.47744
augment 7.83666 6.09934 8.05756 0.70669 0.36563 0.34458
Kinetic 757.62276 714.61183 764.55440 9.82674 7.03852 10.55077
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8788794 -2.9403042 -2.1003012 0.1929523 -0.7560465 -0.4915189
in kB -4.6124753 -4.7108887 -3.3650550 0.3091438 -1.2113206 -0.7875004
external PRESSURE = -4.2294730 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
-----------------------------------------------------------------------------------------------
-.457E+02 0.162E+03 0.635E+02 0.474E+02 -.175E+03 -.712E+02 -.184E+01 0.126E+02 0.784E+01 0.982E-04 -.153E-02 -.516E-03
-.506E+02 -.628E+02 0.754E+02 0.368E+02 0.627E+02 -.759E+02 0.137E+02 0.358E+00 0.393E+00 0.518E-03 -.181E-03 0.260E-03
0.663E+02 0.844E+02 -.166E+03 -.647E+02 -.918E+02 0.182E+03 -.161E+01 0.742E+01 -.163E+02 -.766E-04 -.155E-04 -.101E-03
0.629E+02 -.119E+03 0.775E+02 -.378E+02 0.101E+03 -.100E+03 -.253E+02 0.180E+02 0.228E+02 0.497E-03 -.519E-03 0.134E-03
0.871E+02 0.152E+03 0.377E+01 -.894E+02 -.155E+03 -.445E+01 0.205E+01 0.306E+01 0.875E+00 0.131E-02 -.176E-03 -.905E-03
-.157E+03 0.686E+02 0.391E+02 0.161E+03 -.694E+02 -.398E+02 -.380E+01 0.664E+00 0.810E+00 -.690E-03 -.301E-02 0.661E-03
0.743E+02 -.704E+02 -.155E+03 -.751E+02 0.730E+02 0.156E+03 0.108E+01 -.301E+01 -.149E+01 0.184E-05 0.255E-03 -.228E-03
-.513E+02 -.144E+03 0.458E+02 0.517E+02 0.148E+03 -.467E+02 -.477E+00 -.365E+01 0.956E+00 0.190E-03 0.209E-02 -.199E-03
0.272E+01 0.446E+02 -.238E+02 -.236E+01 -.472E+02 0.254E+02 -.338E+00 0.267E+01 -.163E+01 0.559E-04 -.351E-04 -.644E-04
0.399E+02 0.203E+02 0.307E+02 -.421E+02 -.205E+02 -.328E+02 0.228E+01 0.245E+00 0.212E+01 0.933E-04 -.443E-04 -.190E-04
-.283E+02 0.229E+02 0.414E+02 0.296E+02 -.242E+02 -.444E+02 -.117E+01 0.126E+01 0.274E+01 -.216E-04 -.241E-03 0.305E-04
-.435E+02 0.903E+01 -.271E+02 0.458E+02 -.915E+01 0.295E+02 -.223E+01 0.844E-01 -.223E+01 0.991E-05 -.177E-03 0.320E-04
0.442E+02 -.872E+01 -.260E+02 -.471E+02 0.888E+01 0.271E+02 0.298E+01 -.224E+00 -.918E+00 -.240E-05 -.223E-04 0.121E-04
-.185E+02 -.224E+02 -.435E+02 0.205E+02 0.235E+02 0.456E+02 -.208E+01 -.109E+01 -.208E+01 -.123E-04 0.314E-04 -.145E-04
0.181E+02 -.350E+02 0.669E+01 -.208E+02 0.366E+02 -.609E+01 0.277E+01 -.141E+01 -.572E+00 -.626E-05 0.197E-03 0.234E-04
-.155E+02 -.187E+02 0.395E+02 0.165E+02 0.192E+02 -.427E+02 -.883E+00 -.552E+00 0.297E+01 0.200E-04 0.187E-03 -.420E-04
-.320E+02 -.251E+02 -.169E+02 0.343E+02 0.262E+02 0.189E+02 -.224E+01 -.105E+01 -.185E+01 -.325E-04 0.142E-03 -.222E-04
0.596E+02 -.874E+02 0.186E+02 -.639E+02 0.939E+02 -.200E+02 0.436E+01 -.675E+01 0.135E+01 0.223E-03 -.242E-03 0.735E-04
-----------------------------------------------------------------------------------------------
0.127E+02 -.286E+02 -.158E+02 -.711E-14 0.142E-13 0.391E-13 -.127E+02 0.286E+02 0.158E+02 0.218E-02 -.329E-02 -.884E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64982 2.58248 4.88956 -0.133006 -0.085644 0.133247
5.49813 5.04041 4.22229 -0.087418 0.293773 -0.077533
2.89658 3.47283 6.78704 -0.039355 -0.014177 -0.150703
2.64258 5.82117 5.59055 -0.192851 0.359745 -0.136437
3.25916 2.28371 5.70035 -0.277379 0.204355 0.187775
5.92643 3.49796 4.45928 0.318620 -0.191379 0.044630
2.47381 5.05030 7.03982 0.255016 -0.421076 0.044930
5.72897 6.65164 3.99770 -0.074409 -0.019303 0.019994
3.42062 1.01515 6.47011 0.022815 0.096166 -0.036618
2.16484 2.16181 4.68807 0.064054 0.016455 0.077055
6.45950 2.92499 3.20906 0.057376 -0.083243 -0.246064
6.96860 3.45648 5.51804 0.020112 -0.038867 0.150825
1.05421 5.16219 7.48696 0.052119 -0.060417 0.106394
3.45085 5.57695 8.03969 -0.160107 -0.002008 0.009817
4.44206 7.34131 4.25955 0.019689 0.118029 0.029386
6.14742 6.90721 2.59867 0.053898 0.004504 -0.198376
6.80851 7.15323 4.89646 -0.015289 0.009342 0.088688
2.10878 6.62536 5.45738 0.116114 -0.186257 -0.047010
-----------------------------------------------------------------------------------
total drift: 0.014500 0.004906 0.005721
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2955782596 eV
energy without entropy= -90.3205866986 energy(sigma->0) = -90.30391441
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.985 0.004 4.223
2 1.231 2.990 0.004 4.226
3 1.234 2.970 0.005 4.208
4 1.246 2.947 0.011 4.203
5 0.668 0.948 0.305 1.921
6 0.670 0.975 0.328 1.973
7 0.674 0.956 0.298 1.928
8 0.687 0.984 0.207 1.878
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.154 0.001 0.000 0.155
12 0.153 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.77 1.16 26.09
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 163.060
User time (sec): 162.153
System time (sec): 0.908
Elapsed time (sec): 163.233
Maximum memory used (kb): 888428.
Average memory used (kb): N/A
Minor page faults: 169913
Major page faults: 0
Voluntary context switches: 2499