./iterations/neb0_image04_iter256_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 08:27:14
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 0.467 0.262 0.492- 6 1.64 5 1.64
2 0.558 0.505 0.428- 6 1.63 8 1.64
3 0.283 0.348 0.673- 5 1.64 7 1.64
4 0.235 0.579 0.552- 18 0.97 7 1.66
5 0.325 0.230 0.568- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.599 0.348 0.448- 11 1.49 12 1.49 2 1.63 1 1.64
7 0.240 0.504 0.700- 13 1.49 14 1.49 3 1.64 4 1.66
8 0.582 0.665 0.401- 15 1.49 17 1.49 16 1.49 2 1.64
9 0.344 0.106 0.648- 5 1.49
10 0.218 0.214 0.465- 5 1.49
11 0.648 0.292 0.319- 6 1.49
12 0.701 0.339 0.556- 6 1.49
13 0.107 0.507 0.765- 7 1.49
14 0.343 0.563 0.790- 7 1.49
15 0.459 0.739 0.439- 8 1.49
16 0.614 0.689 0.257- 8 1.49
17 0.696 0.716 0.483- 8 1.49
18 0.190 0.665 0.548- 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)
0.467224550 0.262242970 0.491760200
0.557565370 0.505043310 0.427620820
0.283369210 0.347957060 0.673393570
0.235140430 0.579235660 0.552180480
0.325493360 0.230258220 0.567806940
0.599075570 0.348439540 0.447699600
0.240148890 0.503794260 0.700059820
0.582407580 0.665120600 0.400736350
0.344006790 0.105628980 0.647723370
0.218018920 0.214300320 0.465480120
0.647950030 0.292078130 0.318659030
0.700923570 0.338647240 0.556131850
0.106794170 0.507432910 0.765439630
0.343084890 0.563281530 0.790142310
0.458929020 0.739091740 0.438710390
0.613782140 0.688816190 0.256562890
0.696114620 0.716128280 0.482927020
0.190056840 0.665020870 0.548023910
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)
0.46722455 0.26224297 0.49176020
0.55756537 0.50504331 0.42762082
0.28336921 0.34795706 0.67339357
0.23514043 0.57923566 0.55218048
0.32549336 0.23025822 0.56780694
0.59907557 0.34843954 0.44769960
0.24014889 0.50379426 0.70005982
0.58240758 0.66512060 0.40073635
0.34400679 0.10562898 0.64772337
0.21801892 0.21430032 0.46548012
0.64795003 0.29207813 0.31865903
0.70092357 0.33864724 0.55613185
0.10679417 0.50743291 0.76543963
0.34308489 0.56328153 0.79014231
0.45892902 0.73909174 0.43871039
0.61378214 0.68881619 0.25656289
0.69611462 0.71612828 0.48292702
0.19005684 0.66502087 0.54802391
position of ions in cartesian coordinates (Angst):
4.67224550 2.62242970 4.91760200
5.57565370 5.05043310 4.27620820
2.83369210 3.47957060 6.73393570
2.35140430 5.79235660 5.52180480
3.25493360 2.30258220 5.67806940
5.99075570 3.48439540 4.47699600
2.40148890 5.03794260 7.00059820
5.82407580 6.65120600 4.00736350
3.44006790 1.05628980 6.47723370
2.18018920 2.14300320 4.65480120
6.47950030 2.92078130 3.18659030
7.00923570 3.38647240 5.56131850
1.06794170 5.07432910 7.65439630
3.43084890 5.63281530 7.90142310
4.58929020 7.39091740 4.38710390
6.13782140 6.88816190 2.56562890
6.96114620 7.16128280 4.82927020
1.90056840 6.65020870 5.48023910
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1336
Maximum index for augmentation-charges 4054 (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) : 0.3666295E+03 (-0.1429938E+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 = 873.72949937
-Hartree energ DENC = -2667.70583611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78933517
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01001596
eigenvalues EBANDS = -271.91837313
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.62945925 eV
energy without entropy = 366.61944329 energy(sigma->0) = 366.62612060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 855
total energy-change (2. order) :-0.3657949E+03 (-0.3546066E+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 = 873.72949937
-Hartree energ DENC = -2667.70583611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78933517
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00391395
eigenvalues EBANDS = -637.70720451
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.83452587 eV
energy without entropy = 0.83061191 energy(sigma->0) = 0.83322122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9679123E+02 (-0.9649681E+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 = 873.72949937
-Hartree energ DENC = -2667.70583611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78933517
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02428137
eigenvalues EBANDS = -734.51879996
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.95670217 eV
energy without entropy = -95.98098354 energy(sigma->0) = -95.96479596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4357130E+01 (-0.4348010E+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 = 873.72949937
-Hartree energ DENC = -2667.70583611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78933517
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02887662
eigenvalues EBANDS = -738.88052553
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31383249 eV
energy without entropy = -100.34270911 energy(sigma->0) = -100.32345803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8644804E-01 (-0.8641990E-01)
number of electron 49.9999944 magnetization
augmentation part 2.6838956 magnetization
Broyden mixing:
rms(total) = 0.22328E+01 rms(broyden)= 0.22317E+01
rms(prec ) = 0.27464E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.72949937
-Hartree energ DENC = -2667.70583611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78933517
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02876405
eigenvalues EBANDS = -738.96686100
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.40028053 eV
energy without entropy = -100.42904457 energy(sigma->0) = -100.40986854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8712384E+01 (-0.3121232E+01)
number of electron 49.9999954 magnetization
augmentation part 2.1196213 magnetization
Broyden mixing:
rms(total) = 0.11711E+01 rms(broyden)= 0.11707E+01
rms(prec ) = 0.13090E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1683
1.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.72949937
-Hartree energ DENC = -2771.91026645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.56425833
PAW double counting = 3114.39086464 -3052.82214830
entropy T*S EENTRO = 0.02634302
eigenvalues EBANDS = -631.30159819
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68789638 eV
energy without entropy = -91.71423940 energy(sigma->0) = -91.69667739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8533727E+00 (-0.1819983E+00)
number of electron 49.9999952 magnetization
augmentation part 2.0350658 magnetization
Broyden mixing:
rms(total) = 0.48506E+00 rms(broyden)= 0.48496E+00
rms(prec ) = 0.59668E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2587
1.1210 1.3964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.72949937
-Hartree energ DENC = -2798.52059013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.66969168
PAW double counting = 4742.06398285 -4680.61486461
entropy T*S EENTRO = 0.02639653
eigenvalues EBANDS = -605.82379056
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83452368 eV
energy without entropy = -90.86092021 energy(sigma->0) = -90.84332252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4097340E+00 (-0.5441771E-01)
number of electron 49.9999954 magnetization
augmentation part 2.0541457 magnetization
Broyden mixing:
rms(total) = 0.17970E+00 rms(broyden)= 0.17965E+00
rms(prec ) = 0.24778E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4110
2.1027 1.0651 1.0651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.72949937
-Hartree energ DENC = -2814.30209470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.93976143
PAW double counting = 5457.76459660 -5396.32563249
entropy T*S EENTRO = 0.02549529
eigenvalues EBANDS = -590.89156635
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42478966 eV
energy without entropy = -90.45028495 energy(sigma->0) = -90.43328809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9099158E-01 (-0.1538371E-01)
number of electron 49.9999952 magnetization
augmentation part 2.0636605 magnetization
Broyden mixing:
rms(total) = 0.58997E-01 rms(broyden)= 0.58904E-01
rms(prec ) = 0.11141E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3262
2.2612 1.1221 1.1221 0.7993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.72949937
-Hartree energ DENC = -2828.53269266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.85521447
PAW double counting = 5768.38703343 -5706.99530454
entropy T*S EENTRO = 0.02648849
eigenvalues EBANDS = -577.43918784
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33379808 eV
energy without entropy = -90.36028657 energy(sigma->0) = -90.34262758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1566277E-01 (-0.3888817E-02)
number of electron 49.9999953 magnetization
augmentation part 2.0556111 magnetization
Broyden mixing:
rms(total) = 0.35559E-01 rms(broyden)= 0.35548E-01
rms(prec ) = 0.72023E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3507
2.1921 1.7102 1.0429 1.0429 0.7652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.72949937
-Hartree energ DENC = -2835.22413210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18108295
PAW double counting = 5821.86759029 -5760.49869868
entropy T*S EENTRO = 0.02496171
eigenvalues EBANDS = -571.03359006
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31813531 eV
energy without entropy = -90.34309702 energy(sigma->0) = -90.32645588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1832414E-02 (-0.1429867E-02)
number of electron 49.9999953 magnetization
augmentation part 2.0497094 magnetization
Broyden mixing:
rms(total) = 0.24390E-01 rms(broyden)= 0.24360E-01
rms(prec ) = 0.50016E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4087
2.3584 2.3584 1.0547 1.0547 0.8129 0.8129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.72949937
-Hartree energ DENC = -2840.01455441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31533259
PAW double counting = 5793.19111105 -5731.80566929
entropy T*S EENTRO = 0.02451843
eigenvalues EBANDS = -566.39535666
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31996772 eV
energy without entropy = -90.34448615 energy(sigma->0) = -90.32814053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2724048E-02 (-0.3030645E-03)
number of electron 49.9999953 magnetization
augmentation part 2.0520184 magnetization
Broyden mixing:
rms(total) = 0.14026E-01 rms(broyden)= 0.13984E-01
rms(prec ) = 0.31192E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4130
2.5246 2.5246 1.1847 1.1847 0.9905 0.7407 0.7407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.72949937
-Hartree energ DENC = -2842.67765500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36722226
PAW double counting = 5760.91727807 -5699.50887117
entropy T*S EENTRO = 0.02515746
eigenvalues EBANDS = -563.81047395
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32269177 eV
energy without entropy = -90.34784923 energy(sigma->0) = -90.33107759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3325763E-02 (-0.2990699E-03)
number of electron 49.9999953 magnetization
augmentation part 2.0544204 magnetization
Broyden mixing:
rms(total) = 0.11647E-01 rms(broyden)= 0.11633E-01
rms(prec ) = 0.21524E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4297
2.8853 2.4306 1.4437 1.1330 1.1330 0.9532 0.7295 0.7295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.72949937
-Hartree energ DENC = -2844.18181487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38427245
PAW double counting = 5745.99662706 -5684.57380340
entropy T*S EENTRO = 0.02466823
eigenvalues EBANDS = -562.34061759
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32601754 eV
energy without entropy = -90.35068577 energy(sigma->0) = -90.33424028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) :-0.3263465E-02 (-0.1972190E-03)
number of electron 49.9999953 magnetization
augmentation part 2.0524622 magnetization
Broyden mixing:
rms(total) = 0.50141E-02 rms(broyden)= 0.50046E-02
rms(prec ) = 0.11473E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5916
4.1659 2.4871 2.0856 1.1306 1.1306 0.9727 0.9276 0.7122 0.7122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.72949937
-Hartree energ DENC = -2845.91882716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42738965
PAW double counting = 5751.26945954 -5689.84967536
entropy T*S EENTRO = 0.02482310
eigenvalues EBANDS = -560.64710135
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32928100 eV
energy without entropy = -90.35410410 energy(sigma->0) = -90.33755537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2610076E-02 (-0.7243580E-04)
number of electron 49.9999953 magnetization
augmentation part 2.0516299 magnetization
Broyden mixing:
rms(total) = 0.49828E-02 rms(broyden)= 0.49803E-02
rms(prec ) = 0.82925E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6113
4.5368 2.5418 2.3306 1.1470 1.1470 1.0100 1.0100 0.9460 0.7217 0.7217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.72949937
-Hartree energ DENC = -2846.65201580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42768104
PAW double counting = 5748.71557585 -5687.29360933
entropy T*S EENTRO = 0.02472693
eigenvalues EBANDS = -559.91890033
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33189108 eV
energy without entropy = -90.35661800 energy(sigma->0) = -90.34013339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.2042090E-02 (-0.4788475E-04)
number of electron 49.9999953 magnetization
augmentation part 2.0525244 magnetization
Broyden mixing:
rms(total) = 0.27637E-02 rms(broyden)= 0.27593E-02
rms(prec ) = 0.49505E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7303
5.7599 2.7822 2.2565 1.7929 1.0843 1.0843 0.9574 0.9574 0.9227 0.7176
0.7176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.72949937
-Hartree energ DENC = -2846.82454757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42267203
PAW double counting = 5747.92791612 -5686.50503236
entropy T*S EENTRO = 0.02482575
eigenvalues EBANDS = -559.74441770
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33393317 eV
energy without entropy = -90.35875892 energy(sigma->0) = -90.34220842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.1361814E-02 (-0.2704997E-04)
number of electron 49.9999953 magnetization
augmentation part 2.0529553 magnetization
Broyden mixing:
rms(total) = 0.34295E-02 rms(broyden)= 0.34276E-02
rms(prec ) = 0.46124E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7054
5.8038 2.9700 2.2849 1.9710 1.1385 1.1385 0.9953 0.9091 0.7151 0.7151
0.9118 0.9118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.72949937
-Hartree energ DENC = -2846.74753752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41075899
PAW double counting = 5744.62323403 -5683.19963119
entropy T*S EENTRO = 0.02474604
eigenvalues EBANDS = -559.81151590
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33529498 eV
energy without entropy = -90.36004102 energy(sigma->0) = -90.34354366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.5461731E-03 (-0.8684058E-05)
number of electron 49.9999953 magnetization
augmentation part 2.0528814 magnetization
Broyden mixing:
rms(total) = 0.16019E-02 rms(broyden)= 0.16012E-02
rms(prec ) = 0.22999E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7816
6.3977 3.1050 2.4083 1.8795 1.8795 1.0389 1.0389 1.1048 1.1048 0.7189
0.7189 0.8827 0.8827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.72949937
-Hartree energ DENC = -2846.79223607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41147963
PAW double counting = 5747.08064708 -5685.65715636
entropy T*S EENTRO = 0.02476717
eigenvalues EBANDS = -559.76799319
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33584115 eV
energy without entropy = -90.36060833 energy(sigma->0) = -90.34409688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 646
total energy-change (2. order) :-0.3539369E-03 (-0.1528779E-04)
number of electron 49.9999953 magnetization
augmentation part 2.0522912 magnetization
Broyden mixing:
rms(total) = 0.17490E-02 rms(broyden)= 0.17471E-02
rms(prec ) = 0.22312E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8006
6.8562 3.5646 2.5879 2.1950 1.4019 1.0347 1.0347 1.1083 1.1083 0.9794
0.9794 0.9207 0.7183 0.7183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.72949937
-Hartree energ DENC = -2846.82739257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41407881
PAW double counting = 5749.18003949 -5687.75718720
entropy T*S EENTRO = 0.02474580
eigenvalues EBANDS = -559.73513000
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33619509 eV
energy without entropy = -90.36094089 energy(sigma->0) = -90.34444369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.8256818E-04 (-0.1622888E-05)
number of electron 49.9999953 magnetization
augmentation part 2.0523843 magnetization
Broyden mixing:
rms(total) = 0.10280E-02 rms(broyden)= 0.10280E-02
rms(prec ) = 0.13020E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8158
7.2332 3.9411 2.5300 2.2991 1.1931 1.1931 1.3818 1.1469 1.1469 1.0161
1.0161 0.7188 0.7188 0.8886 0.8135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.72949937
-Hartree energ DENC = -2846.80847648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41281667
PAW double counting = 5748.52881550 -5687.10565367
entropy T*S EENTRO = 0.02474727
eigenvalues EBANDS = -559.75317751
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33627766 eV
energy without entropy = -90.36102493 energy(sigma->0) = -90.34452675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.5524714E-04 (-0.3765525E-05)
number of electron 49.9999953 magnetization
augmentation part 2.0525325 magnetization
Broyden mixing:
rms(total) = 0.47193E-03 rms(broyden)= 0.46990E-03
rms(prec ) = 0.63480E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8208
7.4046 4.1175 2.5015 2.5015 1.7956 1.1719 1.1719 1.1279 1.1279 1.1647
0.9615 0.9615 0.7182 0.7182 0.9058 0.7817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.72949937
-Hartree energ DENC = -2846.79965277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41224599
PAW double counting = 5747.77562138 -5686.35237349
entropy T*S EENTRO = 0.02474327
eigenvalues EBANDS = -559.76156786
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33633291 eV
energy without entropy = -90.36107618 energy(sigma->0) = -90.34458066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.4259669E-04 (-0.7903281E-06)
number of electron 49.9999953 magnetization
augmentation part 2.0524352 magnetization
Broyden mixing:
rms(total) = 0.26183E-03 rms(broyden)= 0.26172E-03
rms(prec ) = 0.34610E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8499
7.6805 4.6155 2.7583 2.4671 2.0116 1.1637 1.1637 1.3962 1.0875 1.0875
1.0297 1.0297 0.7188 0.7188 0.8960 0.8960 0.7283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.72949937
-Hartree energ DENC = -2846.80539952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41285977
PAW double counting = 5747.91594089 -5686.49297010
entropy T*S EENTRO = 0.02474441
eigenvalues EBANDS = -559.75620152
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33637550 eV
energy without entropy = -90.36111992 energy(sigma->0) = -90.34462364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1012613E-04 (-0.3359764E-06)
number of electron 49.9999953 magnetization
augmentation part 2.0524411 magnetization
Broyden mixing:
rms(total) = 0.24160E-03 rms(broyden)= 0.24151E-03
rms(prec ) = 0.30868E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8197
7.7660 4.6913 2.8374 2.4780 1.7555 1.7555 1.1326 1.1326 1.1051 1.1051
1.1061 1.1061 0.9505 0.7182 0.7182 0.8232 0.8232 0.7501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.72949937
-Hartree energ DENC = -2846.80141745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41268164
PAW double counting = 5747.66553082 -5686.24250878
entropy T*S EENTRO = 0.02474703
eigenvalues EBANDS = -559.76006947
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33638563 eV
energy without entropy = -90.36113266 energy(sigma->0) = -90.34463464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.2967170E-05 (-0.7659589E-07)
number of electron 49.9999953 magnetization
augmentation part 2.0524411 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.72949937
-Hartree energ DENC = -2846.79737190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41243514
PAW double counting = 5747.43532395 -5686.01224984
entropy T*S EENTRO = 0.02474602
eigenvalues EBANDS = -559.76392254
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33638860 eV
energy without entropy = -90.36113462 energy(sigma->0) = -90.34463727
--------------------------------------------------------------------------------------------------------
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 -79.6279 2 -79.6156 3 -79.6215 4 -79.5734 5 -93.0708
6 -93.0675 7 -92.9529 8 -92.6561 9 -39.5517 10 -39.5858
11 -39.5896 12 -39.5897 13 -39.5416 14 -39.4511 15 -39.5743
16 -39.5938 17 -39.6024 18 -43.9727
E-fermi : -5.6904 XC(G=0): -2.6757 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1823 2.00000
2 -23.9400 2.00000
3 -23.6067 2.00000
4 -23.2858 2.00000
5 -14.1213 2.00000
6 -13.4050 2.00000
7 -12.4675 2.00000
8 -11.4797 2.00000
9 -10.4288 2.00000
10 -9.8602 2.00000
11 -9.4076 2.00000
12 -9.2846 2.00000
13 -8.7870 2.00000
14 -8.5917 2.00000
15 -8.4717 2.00000
16 -8.0236 2.00000
17 -7.8413 2.00000
18 -7.3779 2.00000
19 -7.1914 2.00000
20 -7.1132 2.00000
21 -6.7014 2.00000
22 -6.3794 2.00001
23 -6.1971 2.00200
24 -5.8841 2.04309
25 -5.8402 1.95152
26 -0.1025 0.00000
27 0.1550 0.00000
28 0.4769 0.00000
29 0.6444 0.00000
30 0.9687 0.00000
31 1.1955 0.00000
32 1.3884 0.00000
33 1.4965 0.00000
34 1.5978 0.00000
35 1.7263 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1828 2.00000
2 -23.9404 2.00000
3 -23.6073 2.00000
4 -23.2863 2.00000
5 -14.1215 2.00000
6 -13.4055 2.00000
7 -12.4678 2.00000
8 -11.4807 2.00000
9 -10.4271 2.00000
10 -9.8614 2.00000
11 -9.4072 2.00000
12 -9.2883 2.00000
13 -8.7869 2.00000
14 -8.5895 2.00000
15 -8.4727 2.00000
16 -8.0250 2.00000
17 -7.8422 2.00000
18 -7.3777 2.00000
19 -7.1912 2.00000
20 -7.1149 2.00000
21 -6.7034 2.00000
22 -6.3815 2.00001
23 -6.1974 2.00198
24 -5.8812 2.03929
25 -5.8462 1.96889
26 0.0982 0.00000
27 0.2055 0.00000
28 0.4533 0.00000
29 0.5671 0.00000
30 0.9280 0.00000
31 1.0149 0.00000
32 1.3980 0.00000
33 1.4528 0.00000
34 1.5850 0.00000
35 1.6287 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1829 2.00000
2 -23.9403 2.00000
3 -23.6072 2.00000
4 -23.2865 2.00000
5 -14.1211 2.00000
6 -13.4055 2.00000
7 -12.4691 2.00000
8 -11.4802 2.00000
9 -10.4242 2.00000
10 -9.8625 2.00000
11 -9.4141 2.00000
12 -9.2848 2.00000
13 -8.7861 2.00000
14 -8.5860 2.00000
15 -8.4735 2.00000
16 -8.0255 2.00000
17 -7.8460 2.00000
18 -7.3754 2.00000
19 -7.1955 2.00000
20 -7.1122 2.00000
21 -6.7018 2.00000
22 -6.3793 2.00001
23 -6.1998 2.00187
24 -5.8846 2.04362
25 -5.8378 1.94404
26 -0.0290 0.00000
27 0.2450 0.00000
28 0.4983 0.00000
29 0.6782 0.00000
30 0.8268 0.00000
31 1.0137 0.00000
32 1.1722 0.00000
33 1.5356 0.00000
34 1.6715 0.00000
35 1.7740 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1829 2.00000
2 -23.9404 2.00000
3 -23.6071 2.00000
4 -23.2863 2.00000
5 -14.1215 2.00000
6 -13.4053 2.00000
7 -12.4679 2.00000
8 -11.4804 2.00000
9 -10.4288 2.00000
10 -9.8607 2.00000
11 -9.4080 2.00000
12 -9.2852 2.00000
13 -8.7873 2.00000
14 -8.5920 2.00000
15 -8.4723 2.00000
16 -8.0248 2.00000
17 -7.8419 2.00000
18 -7.3784 2.00000
19 -7.1916 2.00000
20 -7.1144 2.00000
21 -6.7020 2.00000
22 -6.3799 2.00001
23 -6.1981 2.00195
24 -5.8840 2.04288
25 -5.8419 1.95661
26 -0.0550 0.00000
27 0.1832 0.00000
28 0.5641 0.00000
29 0.6793 0.00000
30 0.7258 0.00000
31 1.1988 0.00000
32 1.3512 0.00000
33 1.4632 0.00000
34 1.6317 0.00000
35 1.6740 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1828 2.00000
2 -23.9403 2.00000
3 -23.6072 2.00000
4 -23.2865 2.00000
5 -14.1211 2.00000
6 -13.4056 2.00000
7 -12.4689 2.00000
8 -11.4807 2.00000
9 -10.4221 2.00000
10 -9.8631 2.00000
11 -9.4132 2.00000
12 -9.2881 2.00000
13 -8.7856 2.00000
14 -8.5832 2.00000
15 -8.4739 2.00000
16 -8.0264 2.00000
17 -7.8463 2.00000
18 -7.3744 2.00000
19 -7.1947 2.00000
20 -7.1131 2.00000
21 -6.7029 2.00000
22 -6.3809 2.00001
23 -6.1996 2.00188
24 -5.8809 2.03886
25 -5.8428 1.95923
26 0.1632 0.00000
27 0.2928 0.00000
28 0.5070 0.00000
29 0.5848 0.00000
30 0.8410 0.00000
31 0.9837 0.00000
32 1.2239 0.00000
33 1.3621 0.00000
34 1.4527 0.00000
35 1.6687 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1828 2.00000
2 -23.9403 2.00000
3 -23.6072 2.00000
4 -23.2864 2.00000
5 -14.1211 2.00000
6 -13.4054 2.00000
7 -12.4692 2.00000
8 -11.4803 2.00000
9 -10.4239 2.00000
10 -9.8628 2.00000
11 -9.4139 2.00000
12 -9.2850 2.00000
13 -8.7859 2.00000
14 -8.5857 2.00000
15 -8.4736 2.00000
16 -8.0260 2.00000
17 -7.8459 2.00000
18 -7.3752 2.00000
19 -7.1950 2.00000
20 -7.1125 2.00000
21 -6.7017 2.00000
22 -6.3791 2.00001
23 -6.2005 2.00184
24 -5.8835 2.04234
25 -5.8386 1.94669
26 -0.0118 0.00000
27 0.3124 0.00000
28 0.5029 0.00000
29 0.6819 0.00000
30 0.8640 0.00000
31 0.9406 0.00000
32 1.2857 0.00000
33 1.4205 0.00000
34 1.5459 0.00000
35 1.6310 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1828 2.00000
2 -23.9405 2.00000
3 -23.6072 2.00000
4 -23.2863 2.00000
5 -14.1215 2.00000
6 -13.4054 2.00000
7 -12.4678 2.00000
8 -11.4807 2.00000
9 -10.4268 2.00000
10 -9.8616 2.00000
11 -9.4073 2.00000
12 -9.2886 2.00000
13 -8.7866 2.00000
14 -8.5893 2.00000
15 -8.4727 2.00000
16 -8.0255 2.00000
17 -7.8421 2.00000
18 -7.3773 2.00000
19 -7.1907 2.00000
20 -7.1151 2.00000
21 -6.7032 2.00000
22 -6.3813 2.00001
23 -6.1979 2.00196
24 -5.8800 2.03761
25 -5.8475 1.97227
26 0.0914 0.00000
27 0.2361 0.00000
28 0.5561 0.00000
29 0.6703 0.00000
30 0.9088 0.00000
31 0.9848 0.00000
32 1.2324 0.00000
33 1.3294 0.00000
34 1.5602 0.00000
35 1.6432 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1824 2.00000
2 -23.9400 2.00000
3 -23.6069 2.00000
4 -23.2860 2.00000
5 -14.1210 2.00000
6 -13.4053 2.00000
7 -12.4687 2.00000
8 -11.4803 2.00000
9 -10.4217 2.00000
10 -9.8632 2.00000
11 -9.4129 2.00000
12 -9.2880 2.00000
13 -8.7849 2.00000
14 -8.5827 2.00000
15 -8.4736 2.00000
16 -8.0266 2.00000
17 -7.8458 2.00000
18 -7.3736 2.00000
19 -7.1935 2.00000
20 -7.1128 2.00000
21 -6.7021 2.00000
22 -6.3801 2.00001
23 -6.1998 2.00187
24 -5.8791 2.03646
25 -5.8435 1.96116
26 0.1461 0.00000
27 0.3413 0.00000
28 0.5719 0.00000
29 0.5963 0.00000
30 0.9038 0.00000
31 1.0558 0.00000
32 1.1209 0.00000
33 1.3235 0.00000
34 1.5108 0.00000
35 1.5931 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
13.673 -16.753 -0.027 -0.015 0.004 0.033 0.019 -0.005
-16.753 20.556 0.034 0.020 -0.005 -0.043 -0.025 0.007
-0.027 0.034 -10.237 0.020 -0.054 12.643 -0.027 0.072
-0.015 0.020 0.020 -10.230 0.057 -0.027 12.633 -0.077
0.004 -0.005 -0.054 0.057 -10.335 0.072 -0.077 12.773
0.033 -0.043 12.643 -0.027 0.072 -15.533 0.036 -0.097
0.019 -0.025 -0.027 12.633 -0.077 0.036 -15.520 0.103
-0.005 0.007 0.072 -0.077 12.773 -0.097 0.103 -15.708
total augmentation occupancy for first ion, spin component: 1
3.027 0.582 0.094 0.053 -0.013 0.037 0.022 -0.006
0.582 0.140 0.086 0.050 -0.014 0.016 0.010 -0.003
0.094 0.086 2.282 -0.045 0.112 0.285 -0.028 0.074
0.053 0.050 -0.045 2.283 -0.114 -0.028 0.279 -0.078
-0.013 -0.014 0.112 -0.114 2.479 0.074 -0.078 0.419
0.037 0.016 0.285 -0.028 0.074 0.040 -0.008 0.021
0.022 0.010 -0.028 0.279 -0.078 -0.008 0.040 -0.022
-0.006 -0.003 0.074 -0.078 0.419 0.021 -0.022 0.079
------------------------ 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 306.88120 965.26767 -398.42140 -57.88512 -147.05237 -532.86697
Hartree 1045.92766 1364.44010 436.43047 -29.07824 -99.15412 -384.63943
E(xc) -204.35690 -203.35436 -204.48068 -0.13169 -0.12982 -0.31018
Local -1941.90910 -2870.98811 -632.88559 76.63561 241.00340 906.07371
n-local 15.97969 15.72689 16.25731 -0.47279 0.08477 0.42173
augment 7.96437 6.00419 8.14737 0.69893 0.21545 0.36058
Kinetic 758.87410 712.61522 764.00785 10.11960 5.11968 10.83459
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1059231 -2.7553448 -3.4116094 -0.1137105 0.0869920 -0.1259774
in kB -4.9762395 -4.4145509 -5.4660032 -0.1821845 0.1393767 -0.2018381
external PRESSURE = -4.9522646 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
-----------------------------------------------------------------------------------------------
-.463E+02 0.154E+03 0.581E+02 0.480E+02 -.165E+03 -.643E+02 -.178E+01 0.108E+02 0.629E+01 -.339E-03 -.296E-03 0.307E-03
-.468E+02 -.659E+02 0.617E+02 0.330E+02 0.653E+02 -.603E+02 0.139E+02 0.627E+00 -.137E+01 -.572E-03 0.272E-03 0.537E-04
0.653E+02 0.821E+02 -.160E+03 -.649E+02 -.898E+02 0.176E+03 -.367E+00 0.781E+01 -.158E+02 -.372E-03 0.413E-03 0.344E-03
0.756E+02 -.108E+03 0.954E+02 -.579E+02 0.871E+02 -.122E+03 -.177E+02 0.210E+02 0.268E+02 0.331E-03 -.343E-03 0.408E-03
0.815E+02 0.154E+03 0.961E+01 -.837E+02 -.157E+03 -.978E+01 0.230E+01 0.279E+01 0.154E+00 -.518E-03 -.795E-04 0.424E-03
-.156E+03 0.701E+02 0.407E+02 0.159E+03 -.711E+02 -.411E+02 -.355E+01 0.100E+01 0.384E+00 0.161E-03 0.512E-03 -.151E-03
0.607E+02 -.750E+02 -.151E+03 -.617E+02 0.771E+02 0.154E+03 0.111E+01 -.211E+01 -.265E+01 -.723E-04 0.133E-03 0.280E-04
-.482E+02 -.141E+03 0.466E+02 0.487E+02 0.145E+03 -.471E+02 -.520E+00 -.358E+01 0.476E+00 -.223E-03 -.139E-03 0.106E-03
0.170E+01 0.448E+02 -.246E+02 -.132E+01 -.474E+02 0.262E+02 -.401E+00 0.262E+01 -.170E+01 -.305E-04 -.755E-04 0.612E-04
0.383E+02 0.215E+02 0.316E+02 -.405E+02 -.218E+02 -.337E+02 0.227E+01 0.325E+00 0.215E+01 -.472E-04 -.132E-04 0.132E-04
-.263E+02 0.225E+02 0.417E+02 0.273E+02 -.236E+02 -.444E+02 -.102E+01 0.120E+01 0.274E+01 0.621E-04 -.101E-03 -.115E-03
-.417E+02 0.104E+02 -.276E+02 0.439E+02 -.106E+02 0.299E+02 -.214E+01 0.207E+00 -.230E+01 0.106E-03 -.195E-04 0.859E-04
0.411E+02 -.707E+01 -.314E+02 -.440E+02 0.712E+01 0.328E+02 0.284E+01 -.585E-01 -.140E+01 0.775E-04 -.173E-04 -.336E-04
-.203E+02 -.244E+02 -.413E+02 0.225E+02 0.257E+02 0.432E+02 -.217E+01 -.123E+01 -.190E+01 -.730E-04 0.210E-05 -.496E-04
0.170E+02 -.342E+02 0.159E+01 -.196E+02 0.357E+02 -.809E+00 0.261E+01 -.152E+01 -.813E+00 -.622E-04 0.723E-04 0.456E-04
-.126E+02 -.179E+02 0.400E+02 0.133E+02 0.184E+02 -.429E+02 -.645E+00 -.497E+00 0.298E+01 -.227E-05 0.831E-04 -.563E-04
-.317E+02 -.248E+02 -.150E+02 0.341E+02 0.258E+02 0.167E+02 -.233E+01 -.107E+01 -.169E+01 -.127E-04 0.515E-04 0.168E-04
0.522E+02 -.921E+02 0.110E+02 -.560E+02 0.995E+02 -.117E+02 0.380E+01 -.734E+01 0.616E+00 0.105E-03 -.133E-03 0.723E-04
-----------------------------------------------------------------------------------------------
0.383E+01 -.310E+02 -.130E+02 0.568E-13 -.568E-13 0.462E-13 -.382E+01 0.310E+02 0.130E+02 -.148E-02 0.323E-03 0.156E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67225 2.62243 4.91760 -0.105303 -0.059799 0.022030
5.57565 5.05043 4.27621 0.071100 0.003511 -0.015150
2.83369 3.47957 6.73394 -0.026644 0.095011 -0.010981
2.35140 5.79236 5.52180 -0.019734 -0.042666 0.173966
3.25493 2.30258 5.67807 0.096532 -0.114917 -0.014674
5.99076 3.48440 4.47700 -0.091084 -0.031853 0.003695
2.40149 5.03794 7.00060 0.106014 -0.015790 -0.029098
5.82408 6.65121 4.00736 -0.039895 0.106130 -0.025843
3.44007 1.05629 6.47723 -0.019203 0.047839 -0.061924
2.18019 2.14300 4.65480 0.072703 0.010709 0.005845
6.47950 2.92078 3.18659 0.017755 0.024775 0.050829
7.00924 3.38647 5.56132 0.027305 -0.012046 -0.032331
1.06794 5.07433 7.65440 -0.102233 -0.004180 0.030748
3.43085 5.63282 7.90142 -0.003064 0.036480 -0.051163
4.58929 7.39092 4.38710 -0.002355 0.014789 -0.030799
6.13782 6.88816 2.56563 -0.018469 -0.025680 0.013211
6.96115 7.16128 4.82927 0.042696 -0.046310 0.029204
1.90057 6.65021 5.48024 -0.006120 0.013997 -0.057565
-----------------------------------------------------------------------------------
total drift: 0.008420 0.006088 -0.012313
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3363885954 eV
energy without entropy= -90.3611346179 energy(sigma->0) = -90.34463727
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.985 0.004 4.221
2 1.231 2.984 0.004 4.220
3 1.234 2.981 0.005 4.220
4 1.245 2.944 0.011 4.200
5 0.669 0.953 0.311 1.933
6 0.668 0.958 0.315 1.941
7 0.674 0.960 0.300 1.934
8 0.686 0.979 0.206 1.871
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.16 15.76 1.16 26.07
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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): 160.546
User time (sec): 159.603
System time (sec): 0.944
Elapsed time (sec): 160.868
Maximum memory used (kb): 880296.
Average memory used (kb): N/A
Minor page faults: 135109
Major page faults: 0
Voluntary context switches: 4284