./iterations/neb0_image04_iter41_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 2024.09.29 22:22:54
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.470 0.230 0.483- 5 1.63 6 1.63
2 0.524 0.477 0.399- 6 1.64 8 1.65
3 0.333 0.374 0.659- 7 1.62 5 1.65
4 0.334 0.616 0.578- 18 0.98 7 1.62
5 0.333 0.235 0.571- 9 1.47 10 1.48 1 1.63 3 1.65
6 0.590 0.331 0.438- 11 1.47 12 1.47 1 1.63 2 1.64
7 0.279 0.521 0.697- 14 1.51 13 1.51 4 1.62 3 1.62
8 0.521 0.642 0.403- 16 1.47 17 1.49 15 1.53 2 1.65
9 0.331 0.120 0.663- 5 1.47
10 0.215 0.233 0.482- 5 1.48
11 0.657 0.260 0.328- 6 1.47
12 0.687 0.338 0.548- 6 1.47
13 0.128 0.525 0.704- 7 1.51
14 0.340 0.564 0.829- 7 1.51
15 0.393 0.727 0.403- 8 1.53
16 0.571 0.688 0.272- 8 1.47
17 0.590 0.687 0.527- 8 1.49
18 0.312 0.706 0.547- 4 0.98
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.470121230 0.230245060 0.482743790
0.524453060 0.476745460 0.399461390
0.333453650 0.373557630 0.659274130
0.334202970 0.615739520 0.577584170
0.333300060 0.234574960 0.570568550
0.589845620 0.331466650 0.437618830
0.279012410 0.521497100 0.697416610
0.520575350 0.641914740 0.402855000
0.330946810 0.120061540 0.663398100
0.214999930 0.233221410 0.481999550
0.656563490 0.259606820 0.328005190
0.687373560 0.338043610 0.547780340
0.128033840 0.524749240 0.703964920
0.340427770 0.563943610 0.828615180
0.393247820 0.726698320 0.403395990
0.570882640 0.687619770 0.272288110
0.590167800 0.687025190 0.526947820
0.312478120 0.705807340 0.547140350
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)
0.47012123 0.23024506 0.48274379
0.52445306 0.47674546 0.39946139
0.33345365 0.37355763 0.65927413
0.33420297 0.61573952 0.57758417
0.33330006 0.23457496 0.57056855
0.58984562 0.33146665 0.43761883
0.27901241 0.52149710 0.69741661
0.52057535 0.64191474 0.40285500
0.33094681 0.12006154 0.66339810
0.21499993 0.23322141 0.48199955
0.65656349 0.25960682 0.32800519
0.68737356 0.33804361 0.54778034
0.12803384 0.52474924 0.70396492
0.34042777 0.56394361 0.82861518
0.39324782 0.72669832 0.40339599
0.57088264 0.68761977 0.27228811
0.59016780 0.68702519 0.52694782
0.31247812 0.70580734 0.54714035
position of ions in cartesian coordinates (Angst):
4.70121230 2.30245060 4.82743790
5.24453060 4.76745460 3.99461390
3.33453650 3.73557630 6.59274130
3.34202970 6.15739520 5.77584170
3.33300060 2.34574960 5.70568550
5.89845620 3.31466650 4.37618830
2.79012410 5.21497100 6.97416610
5.20575350 6.41914740 4.02855000
3.30946810 1.20061540 6.63398100
2.14999930 2.33221410 4.81999550
6.56563490 2.59606820 3.28005190
6.87373560 3.38043610 5.47780340
1.28033840 5.24749240 7.03964920
3.40427770 5.63943610 8.28615180
3.93247820 7.26698320 4.03395990
5.70882640 6.87619770 2.72288110
5.90167800 6.87025190 5.26947820
3.12478120 7.05807340 5.47140350
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1334
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3732776E+03 (-0.1433103E+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 = 1078.79104947
-Hartree energ DENC = -2867.85062816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.45486411
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01348324
eigenvalues EBANDS = -270.82901491
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.27760527 eV
energy without entropy = 373.29108851 energy(sigma->0) = 373.28209968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3684261E+03 (-0.3564806E+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 = 1078.79104947
-Hartree energ DENC = -2867.85062816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.45486411
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00511959
eigenvalues EBANDS = -639.27375047
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.85147254 eV
energy without entropy = 4.84635295 energy(sigma->0) = 4.84976601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9968839E+02 (-0.9934445E+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 = 1078.79104947
-Hartree energ DENC = -2867.85062816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.45486411
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03175494
eigenvalues EBANDS = -738.98877196
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.83691360 eV
energy without entropy = -94.86866854 energy(sigma->0) = -94.84749858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4732561E+01 (-0.4713635E+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 = 1078.79104947
-Hartree energ DENC = -2867.85062816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.45486411
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03144662
eigenvalues EBANDS = -743.72102459
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.56947455 eV
energy without entropy = -99.60092117 energy(sigma->0) = -99.57995676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9245463E-01 (-0.9241671E-01)
number of electron 49.9999984 magnetization
augmentation part 2.6905219 magnetization
Broyden mixing:
rms(total) = 0.22523E+01 rms(broyden)= 0.22513E+01
rms(prec ) = 0.27590E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.79104947
-Hartree energ DENC = -2867.85062816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.45486411
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03124547
eigenvalues EBANDS = -743.81327807
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.66192918 eV
energy without entropy = -99.69317466 energy(sigma->0) = -99.67234434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 706
total energy-change (2. order) : 0.8629200E+01 (-0.3008178E+01)
number of electron 49.9999987 magnetization
augmentation part 2.1362834 magnetization
Broyden mixing:
rms(total) = 0.11754E+01 rms(broyden)= 0.11750E+01
rms(prec ) = 0.13114E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1896
1.1896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.79104947
-Hartree energ DENC = -2971.17735217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.12486748
PAW double counting = 3140.86885539 -3079.30956011
entropy T*S EENTRO = 0.03448034
eigenvalues EBANDS = -637.00022112
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.03272952 eV
energy without entropy = -91.06720987 energy(sigma->0) = -91.04422297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8719670E+00 (-0.1791409E+00)
number of electron 49.9999987 magnetization
augmentation part 2.0427745 magnetization
Broyden mixing:
rms(total) = 0.48358E+00 rms(broyden)= 0.48350E+00
rms(prec ) = 0.59269E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2688
1.1327 1.4048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.79104947
-Hartree energ DENC = -2998.99020898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.26494106
PAW double counting = 4833.49273625 -4772.08549832
entropy T*S EENTRO = 0.03927059
eigenvalues EBANDS = -610.30820383
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16076257 eV
energy without entropy = -90.20003316 energy(sigma->0) = -90.17385277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3982095E+00 (-0.5664612E-01)
number of electron 49.9999988 magnetization
augmentation part 2.0681521 magnetization
Broyden mixing:
rms(total) = 0.17263E+00 rms(broyden)= 0.17260E+00
rms(prec ) = 0.23884E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4496
2.1606 1.0941 1.0941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.79104947
-Hartree energ DENC = -3014.11775073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.47821738
PAW double counting = 5561.20413416 -5499.80533204
entropy T*S EENTRO = 0.03392987
eigenvalues EBANDS = -595.98195238
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.76255308 eV
energy without entropy = -89.79648295 energy(sigma->0) = -89.77386304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9144307E-01 (-0.1387847E-01)
number of electron 49.9999987 magnetization
augmentation part 2.0687198 magnetization
Broyden mixing:
rms(total) = 0.53862E-01 rms(broyden)= 0.53815E-01
rms(prec ) = 0.10309E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3246
2.2498 1.1156 1.1156 0.8175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.79104947
-Hartree energ DENC = -3029.77508120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44885523
PAW double counting = 5867.35491072 -5806.01127102
entropy T*S EENTRO = 0.03838217
eigenvalues EBANDS = -581.15310658
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.67111001 eV
energy without entropy = -89.70949218 energy(sigma->0) = -89.68390407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.1110320E-01 (-0.2288833E-02)
number of electron 49.9999987 magnetization
augmentation part 2.0644666 magnetization
Broyden mixing:
rms(total) = 0.33094E-01 rms(broyden)= 0.33083E-01
rms(prec ) = 0.70457E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3651
2.2706 1.6941 1.0465 1.0465 0.7681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.79104947
-Hartree energ DENC = -3034.87624532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67734818
PAW double counting = 5899.67165523 -5838.33716394
entropy T*S EENTRO = 0.03603268
eigenvalues EBANDS = -576.25783430
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66000681 eV
energy without entropy = -89.69603949 energy(sigma->0) = -89.67201770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.3311987E-03 (-0.1129529E-02)
number of electron 49.9999988 magnetization
augmentation part 2.0629187 magnetization
Broyden mixing:
rms(total) = 0.19022E-01 rms(broyden)= 0.19007E-01
rms(prec ) = 0.44714E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4276
2.4129 2.4129 1.0822 1.0822 0.7876 0.7876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.79104947
-Hartree energ DENC = -3040.04686221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82767328
PAW double counting = 5885.44157352 -5824.09050619
entropy T*S EENTRO = 0.03536986
eigenvalues EBANDS = -571.25312453
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.65967561 eV
energy without entropy = -89.69504547 energy(sigma->0) = -89.67146556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2691506E-02 (-0.2952263E-03)
number of electron 49.9999987 magnetization
augmentation part 2.0625122 magnetization
Broyden mixing:
rms(total) = 0.11329E-01 rms(broyden)= 0.11324E-01
rms(prec ) = 0.27115E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4810
2.6122 2.6122 1.1866 1.1866 1.0788 0.8452 0.8452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.79104947
-Hartree energ DENC = -3043.30060255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89676621
PAW double counting = 5864.86526260 -5803.49723546
entropy T*S EENTRO = 0.03591922
eigenvalues EBANDS = -568.08867781
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66236712 eV
energy without entropy = -89.69828634 energy(sigma->0) = -89.67434019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.4435315E-02 (-0.3038483E-03)
number of electron 49.9999987 magnetization
augmentation part 2.0647083 magnetization
Broyden mixing:
rms(total) = 0.95863E-02 rms(broyden)= 0.95819E-02
rms(prec ) = 0.17728E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5124
3.0548 2.5403 1.7431 1.1042 1.1042 0.8798 0.8362 0.8362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.79104947
-Hartree energ DENC = -3045.11282211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91057746
PAW double counting = 5850.12191407 -5788.73887095
entropy T*S EENTRO = 0.03583353
eigenvalues EBANDS = -566.30963510
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66680243 eV
energy without entropy = -89.70263596 energy(sigma->0) = -89.67874694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3111304E-02 (-0.8052704E-04)
number of electron 49.9999987 magnetization
augmentation part 2.0632522 magnetization
Broyden mixing:
rms(total) = 0.43176E-02 rms(broyden)= 0.43156E-02
rms(prec ) = 0.99094E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6336
4.0830 2.5500 2.0676 1.1318 1.1318 1.1296 0.9367 0.8361 0.8361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.79104947
-Hartree energ DENC = -3046.40821295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93722990
PAW double counting = 5851.62672673 -5790.24597471
entropy T*S EENTRO = 0.03595452
eigenvalues EBANDS = -565.04183789
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66991374 eV
energy without entropy = -89.70586825 energy(sigma->0) = -89.68189857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.3103593E-02 (-0.7117279E-04)
number of electron 49.9999987 magnetization
augmentation part 2.0626376 magnetization
Broyden mixing:
rms(total) = 0.39455E-02 rms(broyden)= 0.39424E-02
rms(prec ) = 0.66903E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6733
4.7856 2.5750 2.3499 1.1555 1.1555 0.9838 0.8316 0.8316 1.0325 1.0325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.79104947
-Hartree energ DENC = -3047.07717573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94091977
PAW double counting = 5851.94831411 -5790.56703830
entropy T*S EENTRO = 0.03576686
eigenvalues EBANDS = -564.38000471
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.67301733 eV
energy without entropy = -89.70878419 energy(sigma->0) = -89.68493962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.1591201E-02 (-0.1836191E-04)
number of electron 49.9999987 magnetization
augmentation part 2.0629109 magnetization
Broyden mixing:
rms(total) = 0.18594E-02 rms(broyden)= 0.18579E-02
rms(prec ) = 0.37294E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7681
5.7213 2.7111 2.2980 1.6726 1.1130 1.1130 1.1033 1.1033 0.9533 0.8298
0.8298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.79104947
-Hartree energ DENC = -3047.20810094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93797731
PAW double counting = 5852.10970183 -5790.72843707
entropy T*S EENTRO = 0.03584211
eigenvalues EBANDS = -564.24779244
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.67460853 eV
energy without entropy = -89.71045064 energy(sigma->0) = -89.68655590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.1315979E-02 (-0.1908030E-04)
number of electron 49.9999987 magnetization
augmentation part 2.0633766 magnetization
Broyden mixing:
rms(total) = 0.16815E-02 rms(broyden)= 0.16800E-02
rms(prec ) = 0.25737E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7845
6.2363 2.9164 2.4352 1.9567 1.0304 1.0304 1.1075 1.1075 0.9646 0.9646
0.8322 0.8322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.79104947
-Hartree energ DENC = -3047.20080335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92954788
PAW double counting = 5850.44145916 -5789.05972334
entropy T*S EENTRO = 0.03578087
eigenvalues EBANDS = -564.24838639
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.67592451 eV
energy without entropy = -89.71170538 energy(sigma->0) = -89.68785147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 581
total energy-change (2. order) :-0.4491583E-03 (-0.2945373E-05)
number of electron 49.9999987 magnetization
augmentation part 2.0632471 magnetization
Broyden mixing:
rms(total) = 0.97101E-03 rms(broyden)= 0.97086E-03
rms(prec ) = 0.14818E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8508
6.7687 3.0657 2.3327 2.2198 1.6110 1.1556 1.1556 1.1089 1.1089 0.8376
0.8376 0.9288 0.9288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.79104947
-Hartree energ DENC = -3047.23900182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93047746
PAW double counting = 5852.09968804 -5790.71834572
entropy T*S EENTRO = 0.03578547
eigenvalues EBANDS = -564.21117777
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.67637367 eV
energy without entropy = -89.71215914 energy(sigma->0) = -89.68830216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.3433488E-03 (-0.8039331E-05)
number of electron 49.9999987 magnetization
augmentation part 2.0629138 magnetization
Broyden mixing:
rms(total) = 0.11672E-02 rms(broyden)= 0.11662E-02
rms(prec ) = 0.15428E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8516
7.0488 3.7184 2.3983 2.3983 1.7744 1.0889 1.0889 1.0929 1.0929 0.9056
0.8155 0.8155 0.8416 0.8416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.79104947
-Hartree energ DENC = -3047.23723930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93051922
PAW double counting = 5852.87148091 -5791.48998305
entropy T*S EENTRO = 0.03580401
eigenvalues EBANDS = -564.21349947
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.67671702 eV
energy without entropy = -89.71252102 energy(sigma->0) = -89.68865169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 501
total energy-change (2. order) :-0.6024801E-04 (-0.7730892E-06)
number of electron 49.9999987 magnetization
augmentation part 2.0630039 magnetization
Broyden mixing:
rms(total) = 0.75338E-03 rms(broyden)= 0.75329E-03
rms(prec ) = 0.97752E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8496
7.3989 3.9885 2.4554 2.4554 1.7290 1.0308 1.0308 1.0073 1.0073 1.0814
1.0814 0.8302 0.8302 0.9085 0.9085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.79104947
-Hartree energ DENC = -3047.21670400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92936496
PAW double counting = 5852.58804821 -5791.20630434
entropy T*S EENTRO = 0.03579819
eigenvalues EBANDS = -564.23318097
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.67677726 eV
energy without entropy = -89.71257546 energy(sigma->0) = -89.68870999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.3350585E-04 (-0.1410376E-05)
number of electron 49.9999987 magnetization
augmentation part 2.0631441 magnetization
Broyden mixing:
rms(total) = 0.22426E-03 rms(broyden)= 0.22300E-03
rms(prec ) = 0.33980E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8559
7.5168 4.3365 2.5454 2.5454 1.7772 0.9833 0.9833 1.0468 1.0468 1.1320
1.1320 1.0346 1.0346 0.9170 0.8317 0.8317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.79104947
-Hartree energ DENC = -3047.20872649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92898633
PAW double counting = 5852.23986954 -5790.85810876
entropy T*S EENTRO = 0.03579233
eigenvalues EBANDS = -564.24082438
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.67681077 eV
energy without entropy = -89.71260310 energy(sigma->0) = -89.68874155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 419
total energy-change (2. order) :-0.4248364E-04 (-0.4799202E-06)
number of electron 49.9999987 magnetization
augmentation part 2.0631131 magnetization
Broyden mixing:
rms(total) = 0.16845E-03 rms(broyden)= 0.16835E-03
rms(prec ) = 0.23308E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8759
7.7596 4.5998 2.7653 2.3364 1.9090 1.9090 0.9728 0.9728 1.0713 1.0713
1.0981 1.0981 0.8344 0.8344 0.9047 0.9047 0.8486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.79104947
-Hartree energ DENC = -3047.21120838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92935601
PAW double counting = 5851.99226361 -5790.61069270
entropy T*S EENTRO = 0.03579120
eigenvalues EBANDS = -564.23856367
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.67685325 eV
energy without entropy = -89.71264446 energy(sigma->0) = -89.68878366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1433875E-04 (-0.1740935E-06)
number of electron 49.9999987 magnetization
augmentation part 2.0631101 magnetization
Broyden mixing:
rms(total) = 0.15712E-03 rms(broyden)= 0.15710E-03
rms(prec ) = 0.20637E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8994
7.8595 4.9146 2.9820 2.4611 2.2485 1.7555 1.0205 1.0205 1.1322 1.1322
1.1126 1.1126 0.9922 0.9922 0.8300 0.8300 0.8968 0.8968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.79104947
-Hartree energ DENC = -3047.21043733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92938477
PAW double counting = 5851.95854209 -5790.57698576
entropy T*S EENTRO = 0.03578941
eigenvalues EBANDS = -564.23936143
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.67686759 eV
energy without entropy = -89.71265700 energy(sigma->0) = -89.68879739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 422
total energy-change (2. order) :-0.4266494E-05 (-0.7435057E-07)
number of electron 49.9999987 magnetization
augmentation part 2.0631101 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.79104947
-Hartree energ DENC = -3047.21042581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92936753
PAW double counting = 5852.01567618 -5790.63407935
entropy T*S EENTRO = 0.03579089
eigenvalues EBANDS = -564.23940197
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.67687186 eV
energy without entropy = -89.71266275 energy(sigma->0) = -89.68880216
--------------------------------------------------------------------------------------------------------
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 -79.6588 2 -79.7099 3 -79.6607 4 -79.8439 5 -93.1078
6 -93.0358 7 -92.9907 8 -92.7006 9 -39.7941 10 -39.7624
11 -39.6485 12 -39.6287 13 -39.4317 14 -39.3749 15 -39.3359
16 -39.4440 17 -39.5138 18 -44.0779
E-fermi : -5.7322 XC(G=0): -2.6105 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4418 2.00000
2 -24.1042 2.00000
3 -23.6834 2.00000
4 -23.3482 2.00000
5 -14.2809 2.00000
6 -13.5292 2.00000
7 -12.9116 2.00000
8 -11.5468 2.00000
9 -10.5039 2.00000
10 -10.0852 2.00000
11 -9.4976 2.00000
12 -9.3809 2.00000
13 -8.9730 2.00000
14 -8.8120 2.00000
15 -8.3403 2.00000
16 -8.2729 2.00000
17 -7.9466 2.00000
18 -7.2982 2.00000
19 -7.1460 2.00000
20 -7.0401 2.00000
21 -6.8605 2.00000
22 -6.2826 2.00070
23 -6.0381 2.05264
24 -5.9097 2.01825
25 -5.8723 1.91992
26 -0.0504 0.00000
27 0.1451 0.00000
28 0.4537 0.00000
29 0.6337 0.00000
30 0.9419 0.00000
31 1.1437 0.00000
32 1.3452 0.00000
33 1.5131 0.00000
34 1.6156 0.00000
35 1.7480 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.4421 2.00000
2 -24.1049 2.00000
3 -23.6839 2.00000
4 -23.3487 2.00000
5 -14.2812 2.00000
6 -13.5295 2.00000
7 -12.9120 2.00000
8 -11.5475 2.00000
9 -10.5028 2.00000
10 -10.0857 2.00000
11 -9.5000 2.00000
12 -9.3808 2.00000
13 -8.9732 2.00000
14 -8.8112 2.00000
15 -8.3408 2.00000
16 -8.2735 2.00000
17 -7.9478 2.00000
18 -7.2989 2.00000
19 -7.1473 2.00000
20 -7.0422 2.00000
21 -6.8614 2.00000
22 -6.2830 2.00069
23 -6.0326 2.05514
24 -5.9113 2.02118
25 -5.8788 1.94159
26 0.0344 0.00000
27 0.2554 0.00000
28 0.4697 0.00000
29 0.6640 0.00000
30 0.7195 0.00000
31 1.0494 0.00000
32 1.1838 0.00000
33 1.4294 0.00000
34 1.6623 0.00000
35 1.7385 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4422 2.00000
2 -24.1046 2.00000
3 -23.6840 2.00000
4 -23.3487 2.00000
5 -14.2803 2.00000
6 -13.5298 2.00000
7 -12.9139 2.00000
8 -11.5472 2.00000
9 -10.4992 2.00000
10 -10.0860 2.00000
11 -9.4988 2.00000
12 -9.3881 2.00000
13 -8.9724 2.00000
14 -8.8111 2.00000
15 -8.3411 2.00000
16 -8.2761 2.00000
17 -7.9471 2.00000
18 -7.3000 2.00000
19 -7.1402 2.00000
20 -7.0402 2.00000
21 -6.8582 2.00000
22 -6.2827 2.00070
23 -6.0418 2.05096
24 -5.9121 2.02255
25 -5.8688 1.90740
26 -0.0647 0.00000
27 0.2070 0.00000
28 0.3810 0.00000
29 0.6618 0.00000
30 0.9848 0.00000
31 1.0829 0.00000
32 1.1436 0.00000
33 1.5461 0.00000
34 1.6047 0.00000
35 1.6880 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4423 2.00000
2 -24.1047 2.00000
3 -23.6840 2.00000
4 -23.3486 2.00000
5 -14.2813 2.00000
6 -13.5294 2.00000
7 -12.9120 2.00000
8 -11.5475 2.00000
9 -10.5037 2.00000
10 -10.0857 2.00000
11 -9.4982 2.00000
12 -9.3809 2.00000
13 -8.9742 2.00000
14 -8.8125 2.00000
15 -8.3400 2.00000
16 -8.2743 2.00000
17 -7.9479 2.00000
18 -7.2984 2.00000
19 -7.1471 2.00000
20 -7.0412 2.00000
21 -6.8600 2.00000
22 -6.2834 2.00069
23 -6.0401 2.05176
24 -5.9073 2.01387
25 -5.8749 1.92875
26 -0.0034 0.00000
27 0.2184 0.00000
28 0.4448 0.00000
29 0.6320 0.00000
30 0.8110 0.00000
31 1.2603 0.00000
32 1.2731 0.00000
33 1.3562 0.00000
34 1.5451 0.00000
35 1.7811 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.4422 2.00000
2 -24.1048 2.00000
3 -23.6838 2.00000
4 -23.3486 2.00000
5 -14.2803 2.00000
6 -13.5298 2.00000
7 -12.9139 2.00000
8 -11.5472 2.00000
9 -10.4979 2.00000
10 -10.0861 2.00000
11 -9.5008 2.00000
12 -9.3876 2.00000
13 -8.9719 2.00000
14 -8.8099 2.00000
15 -8.3410 2.00000
16 -8.2763 2.00000
17 -7.9477 2.00000
18 -7.2996 2.00000
19 -7.1404 2.00000
20 -7.0417 2.00000
21 -6.8585 2.00000
22 -6.2825 2.00070
23 -6.0357 2.05375
24 -5.9138 2.02549
25 -5.8743 1.92674
26 0.0013 0.00000
27 0.2887 0.00000
28 0.5052 0.00000
29 0.5505 0.00000
30 0.8188 0.00000
31 1.1264 0.00000
32 1.2494 0.00000
33 1.2865 0.00000
34 1.5078 0.00000
35 1.6684 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4421 2.00000
2 -24.1047 2.00000
3 -23.6840 2.00000
4 -23.3486 2.00000
5 -14.2803 2.00000
6 -13.5297 2.00000
7 -12.9139 2.00000
8 -11.5472 2.00000
9 -10.4987 2.00000
10 -10.0861 2.00000
11 -9.4990 2.00000
12 -9.3877 2.00000
13 -8.9731 2.00000
14 -8.8110 2.00000
15 -8.3402 2.00000
16 -8.2770 2.00000
17 -7.9474 2.00000
18 -7.2994 2.00000
19 -7.1406 2.00000
20 -7.0407 2.00000
21 -6.8569 2.00000
22 -6.2829 2.00069
23 -6.0431 2.05034
24 -5.9094 2.01764
25 -5.8706 1.91407
26 -0.0447 0.00000
27 0.2179 0.00000
28 0.4873 0.00000
29 0.6878 0.00000
30 0.9024 0.00000
31 1.0225 0.00000
32 1.2599 0.00000
33 1.4353 0.00000
34 1.4818 0.00000
35 1.6193 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.4422 2.00000
2 -24.1047 2.00000
3 -23.6839 2.00000
4 -23.3486 2.00000
5 -14.2813 2.00000
6 -13.5295 2.00000
7 -12.9120 2.00000
8 -11.5476 2.00000
9 -10.5025 2.00000
10 -10.0857 2.00000
11 -9.5002 2.00000
12 -9.3805 2.00000
13 -8.9737 2.00000
14 -8.8111 2.00000
15 -8.3399 2.00000
16 -8.2746 2.00000
17 -7.9483 2.00000
18 -7.2982 2.00000
19 -7.1473 2.00000
20 -7.0424 2.00000
21 -6.8603 2.00000
22 -6.2830 2.00069
23 -6.0338 2.05458
24 -5.9086 2.01624
25 -5.8808 1.94784
26 0.0397 0.00000
27 0.3178 0.00000
28 0.5388 0.00000
29 0.6272 0.00000
30 0.8062 0.00000
31 1.0069 0.00000
32 1.2399 0.00000
33 1.3505 0.00000
34 1.5187 0.00000
35 1.6740 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.4418 2.00000
2 -24.1043 2.00000
3 -23.6835 2.00000
4 -23.3483 2.00000
5 -14.2801 2.00000
6 -13.5295 2.00000
7 -12.9136 2.00000
8 -11.5470 2.00000
9 -10.4973 2.00000
10 -10.0859 2.00000
11 -9.5006 2.00000
12 -9.3870 2.00000
13 -8.9723 2.00000
14 -8.8095 2.00000
15 -8.3397 2.00000
16 -8.2769 2.00000
17 -7.9477 2.00000
18 -7.2986 2.00000
19 -7.1400 2.00000
20 -7.0412 2.00000
21 -6.8568 2.00000
22 -6.2820 2.00071
23 -6.0366 2.05333
24 -5.9108 2.02025
25 -5.8753 1.93015
26 0.0064 0.00000
27 0.3033 0.00000
28 0.5439 0.00000
29 0.5771 0.00000
30 0.9353 0.00000
31 1.1478 0.00000
32 1.2659 0.00000
33 1.2984 0.00000
34 1.4274 0.00000
35 1.6234 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
13.672 -16.751 -0.050 -0.021 0.010 0.063 0.027 -0.013
-16.751 20.554 0.064 0.027 -0.013 -0.080 -0.034 0.017
-0.050 0.064 -10.249 0.016 -0.041 12.660 -0.021 0.055
-0.021 0.027 0.016 -10.245 0.061 -0.021 12.654 -0.082
0.010 -0.013 -0.041 0.061 -10.330 0.055 -0.082 12.767
0.063 -0.080 12.660 -0.021 0.055 -15.556 0.029 -0.074
0.027 -0.034 -0.021 12.654 -0.082 0.029 -15.548 0.110
-0.013 0.017 0.055 -0.082 12.767 -0.074 0.110 -15.701
total augmentation occupancy for first ion, spin component: 1
3.032 0.584 0.179 0.075 -0.034 0.072 0.030 -0.014
0.584 0.145 0.161 0.069 -0.034 0.033 0.014 -0.006
0.179 0.161 2.301 -0.026 0.080 0.297 -0.020 0.056
0.075 0.069 -0.026 2.303 -0.129 -0.020 0.292 -0.084
-0.034 -0.034 0.080 -0.129 2.463 0.056 -0.085 0.406
0.072 0.033 0.297 -0.020 0.056 0.043 -0.006 0.016
0.030 0.014 -0.020 0.292 -0.085 -0.006 0.043 -0.024
-0.014 -0.006 0.056 -0.084 0.406 0.016 -0.024 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -53.50847 1284.57684 -152.27945 -83.79358 -95.02848 -694.61215
Hartree 725.12010 1647.36440 674.73068 -52.13844 -47.84861 -490.89819
E(xc) -204.78608 -203.76608 -204.88354 -0.06108 -0.19575 -0.50015
Local -1261.92126 -3470.48183 -1118.65105 130.65116 134.16870 1171.94119
n-local 14.71387 16.45845 16.46310 -1.80867 -0.34359 0.30906
augment 8.14307 5.85950 8.23826 0.58053 0.46706 0.42733
Kinetic 763.70686 709.61036 769.49263 9.02512 7.13943 10.68655
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.9988453 -2.8453073 0.6436728 2.4550394 -1.6412538 -2.6463571
in kB -1.6003273 -4.5586868 1.0312780 3.9334085 -2.6295796 -4.2399333
external PRESSURE = -1.7092454 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
-----------------------------------------------------------------------------------------------
-.458E+02 0.205E+03 0.656E+02 0.500E+02 -.226E+03 -.744E+02 -.442E+01 0.201E+02 0.872E+01 0.125E-03 -.558E-03 -.523E-04
-.564E+02 -.390E+02 0.144E+03 0.447E+02 0.357E+02 -.152E+03 0.117E+02 0.328E+01 0.784E+01 0.304E-03 0.250E-03 -.879E-04
0.465E+02 0.665E+02 -.160E+03 -.348E+02 -.701E+02 0.169E+03 -.117E+02 0.290E+01 -.899E+01 -.132E-03 -.157E-03 0.219E-03
0.545E+02 -.141E+03 -.412E+01 -.349E+02 0.124E+03 -.898E+01 -.196E+02 0.173E+02 0.128E+02 -.159E-03 0.191E-03 0.281E-03
0.121E+03 0.146E+03 -.186E+02 -.123E+03 -.148E+03 0.183E+02 0.195E+01 0.258E+01 0.713E+00 0.570E-04 -.193E-03 -.546E-04
-.176E+03 0.541E+02 0.455E+02 0.180E+03 -.570E+02 -.445E+02 -.380E+01 0.291E+01 -.952E+00 0.156E-03 -.411E-03 0.128E-04
0.114E+03 -.592E+02 -.159E+03 -.115E+03 0.608E+02 0.161E+03 0.977E+00 -.157E+01 -.713E+00 -.151E-03 -.813E-04 0.299E-03
-.516E+02 -.143E+03 0.622E+02 0.544E+02 0.149E+03 -.634E+02 -.321E+01 -.547E+01 0.147E+01 0.104E-03 0.485E-03 -.112E-03
0.103E+02 0.417E+02 -.303E+02 -.103E+02 -.444E+02 0.325E+02 0.507E-01 0.251E+01 -.206E+01 -.601E-05 -.314E-04 -.278E-04
0.464E+02 0.169E+02 0.260E+02 -.491E+02 -.170E+02 -.281E+02 0.258E+01 0.226E-01 0.193E+01 -.108E-04 -.388E-04 0.751E-05
-.337E+02 0.248E+02 0.372E+02 0.353E+02 -.262E+02 -.401E+02 -.149E+01 0.169E+01 0.237E+01 0.312E-04 -.668E-04 0.101E-05
-.471E+02 0.550E+01 -.278E+02 0.494E+02 -.509E+01 0.305E+02 -.216E+01 -.579E-01 -.241E+01 0.367E-04 -.390E-04 -.145E-04
0.502E+02 -.693E+01 -.156E+02 -.529E+02 0.696E+01 0.157E+02 0.302E+01 -.668E-01 -.133E+00 -.630E-05 -.105E-04 0.313E-04
-.692E+01 -.173E+02 -.490E+02 0.800E+01 0.180E+02 0.514E+02 -.126E+01 -.873E+00 -.264E+01 -.199E-04 0.103E-04 0.171E-04
0.194E+02 -.380E+02 0.250E+02 -.212E+02 0.392E+02 -.256E+02 0.220E+01 -.160E+01 0.114E+00 0.781E-04 0.752E-04 -.390E-04
-.181E+02 -.241E+02 0.395E+02 0.197E+02 0.251E+02 -.426E+02 -.959E+00 -.104E+01 0.285E+01 0.649E-06 0.707E-04 0.180E-04
-.343E+02 -.291E+02 -.242E+02 0.360E+02 0.301E+02 0.265E+02 -.135E+01 -.925E+00 -.263E+01 -.151E-04 0.604E-04 -.518E-04
0.340E+02 -.979E+02 0.225E+02 -.358E+02 0.105E+03 -.249E+02 0.164E+01 -.751E+01 0.275E+01 -.215E-04 0.228E-03 -.566E-04
-----------------------------------------------------------------------------------------------
0.258E+02 -.342E+02 -.210E+02 -.142E-13 0.000E+00 0.533E-13 -.258E+02 0.342E+02 0.210E+02 0.371E-03 -.216E-03 0.391E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70121 2.30245 4.82744 -0.217250 -0.418923 -0.054518
5.24453 4.76745 3.99461 -0.010250 -0.020622 -0.219093
3.33454 3.73558 6.59274 -0.024055 -0.636498 0.099074
3.34203 6.15740 5.77584 0.054488 0.464428 -0.294980
3.33300 2.34575 5.70569 -0.154159 0.507078 0.364935
5.89846 3.31467 4.37619 -0.012087 0.009316 0.008315
2.79012 5.21497 6.97417 -0.622414 0.088869 1.020130
5.20575 6.41915 4.02855 -0.432097 0.649687 0.297804
3.30947 1.20062 6.63398 0.038353 -0.205384 0.123308
2.15000 2.33221 4.82000 -0.155838 -0.021877 -0.170153
6.56563 2.59607 3.28005 0.062765 0.199831 -0.521978
6.87374 3.38044 5.47780 0.160454 0.352413 0.321602
1.28034 5.24749 7.03965 0.314875 -0.035908 0.004605
3.40428 5.63944 8.28615 -0.176297 -0.196189 -0.252746
3.93248 7.26698 4.03396 0.349622 -0.376364 -0.559890
5.70883 6.87620 2.72288 0.660445 -0.028768 -0.251919
5.90168 6.87025 5.26948 0.327589 0.063638 -0.279297
3.12478 7.05807 5.47140 -0.164145 -0.394725 0.364801
-----------------------------------------------------------------------------------
total drift: 0.003663 0.007968 -0.011469
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.6768718590 eV
energy without entropy= -89.7126627473 energy(sigma->0) = -89.68880216
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.983 0.006 4.227
2 1.231 2.976 0.004 4.212
3 1.232 2.988 0.004 4.225
4 1.242 2.981 0.009 4.231
5 0.674 0.969 0.313 1.956
6 0.672 0.972 0.317 1.962
7 0.671 0.971 0.320 1.962
8 0.680 0.955 0.210 1.845
9 0.154 0.001 0.000 0.155
10 0.153 0.001 0.000 0.154
11 0.154 0.001 0.000 0.155
12 0.154 0.001 0.000 0.155
13 0.150 0.001 0.000 0.151
14 0.150 0.001 0.000 0.151
15 0.152 0.001 0.000 0.153
16 0.154 0.001 0.000 0.154
17 0.150 0.001 0.000 0.151
18 0.148 0.006 0.000 0.155
--------------------------------------------------
tot 9.16 15.81 1.18 26.15
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 163.278
User time (sec): 162.286
System time (sec): 0.992
Elapsed time (sec): 163.675
Maximum memory used (kb): 888636.
Average memory used (kb): N/A
Minor page faults: 182384
Major page faults: 0
Voluntary context switches: 6565