iterations/neb0_image03_iter1_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 20:29:35
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.238 0.478- 5 1.64 6 1.64
2 0.566 0.468 0.373- 8 1.63 6 1.64
3 0.329 0.375 0.662- 7 1.57 5 1.64
4 0.295 0.628 0.615- 7 1.56
5 0.329 0.244 0.564- 9 1.48 10 1.48 3 1.64 1 1.64
6 0.603 0.321 0.435- 11 1.48 12 1.48 2 1.64 1 1.64
7 0.272 0.511 0.716- 13 1.46 14 1.47 4 1.56 3 1.57
8 0.526 0.625 0.388- 16 1.37 17 1.43 2 1.63
9 0.323 0.123 0.649- 5 1.48
10 0.215 0.251 0.470- 5 1.48
11 0.671 0.243 0.329- 6 1.48
12 0.689 0.340 0.554- 6 1.48
13 0.127 0.498 0.728- 7 1.46
14 0.342 0.540 0.841- 7 1.47
15 0.369 0.741 0.349-
16 0.582 0.696 0.286- 8 1.37
17 0.570 0.684 0.510- 8 1.43
18 0.332 0.749 0.583-
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)
0.468414780 0.237843110 0.477641140
0.565633640 0.467556450 0.373206390
0.329197010 0.374809090 0.661990860
0.294923120 0.628185480 0.615040650
0.329251950 0.243564000 0.564390630
0.603371240 0.320939880 0.435032630
0.271918420 0.510790350 0.715766640
0.526194020 0.624533210 0.388158580
0.322912610 0.122693480 0.649181450
0.215152730 0.251034850 0.470212830
0.671289590 0.243402740 0.329349380
0.689193040 0.339575680 0.554476340
0.127446890 0.497599320 0.727555140
0.342341940 0.540332010 0.841109670
0.368514860 0.740553260 0.348622710
0.582435490 0.696332860 0.285901950
0.570380020 0.683734270 0.510036340
0.331514800 0.749037920 0.583384670
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)
0.46841478 0.23784311 0.47764114
0.56563364 0.46755645 0.37320639
0.32919701 0.37480909 0.66199086
0.29492312 0.62818548 0.61504065
0.32925195 0.24356400 0.56439063
0.60337124 0.32093988 0.43503263
0.27191842 0.51079035 0.71576664
0.52619402 0.62453321 0.38815858
0.32291261 0.12269348 0.64918145
0.21515273 0.25103485 0.47021283
0.67128959 0.24340274 0.32934938
0.68919304 0.33957568 0.55447634
0.12744689 0.49759932 0.72755514
0.34234194 0.54033201 0.84110967
0.36851486 0.74055326 0.34862271
0.58243549 0.69633286 0.28590195
0.57038002 0.68373427 0.51003634
0.33151480 0.74903792 0.58338467
position of ions in cartesian coordinates (Angst):
4.68414780 2.37843110 4.77641140
5.65633640 4.67556450 3.73206390
3.29197010 3.74809090 6.61990860
2.94923120 6.28185480 6.15040650
3.29251950 2.43564000 5.64390630
6.03371240 3.20939880 4.35032630
2.71918420 5.10790350 7.15766640
5.26194020 6.24533210 3.88158580
3.22912610 1.22693480 6.49181450
2.15152730 2.51034850 4.70212830
6.71289590 2.43402740 3.29349380
6.89193040 3.39575680 5.54476340
1.27446890 4.97599320 7.27555140
3.42341940 5.40332010 8.41109670
3.68514860 7.40553260 3.48622710
5.82435490 6.96332860 2.85901950
5.70380020 6.83734270 5.10036340
3.31514800 7.49037920 5.83384670
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
Maximum index for augmentation-charges 4061 (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) : 0.3696181E+03 (-0.1427663E+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 = 907.11603802
-Hartree energ DENC = -2701.53883489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.68120677
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01727150
eigenvalues EBANDS = -268.38237405
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 369.61812534 eV
energy without entropy = 369.60085384 energy(sigma->0) = 369.61236818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3617369E+03 (-0.3489279E+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 = 907.11603802
-Hartree energ DENC = -2701.53883489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.68120677
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00471749
eigenvalues EBANDS = -630.10673591
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7.88120948 eV
energy without entropy = 7.87649199 energy(sigma->0) = 7.87963698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.1005905E+03 (-0.1001387E+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 = 907.11603802
-Hartree energ DENC = -2701.53883489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.68120677
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01290028
eigenvalues EBANDS = -730.70540248
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.70927430 eV
energy without entropy = -92.72217459 energy(sigma->0) = -92.71357440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.4346074E+01 (-0.4330403E+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 = 907.11603802
-Hartree energ DENC = -2701.53883489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.68120677
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159601
eigenvalues EBANDS = -735.05017228
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.05534839 eV
energy without entropy = -97.06694439 energy(sigma->0) = -97.05921372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8907226E-01 (-0.8903565E-01)
number of electron 49.9999962 magnetization
augmentation part 2.6744701 magnetization
Broyden mixing:
rms(total) = 0.23135E+01 rms(broyden)= 0.23125E+01
rms(prec ) = 0.28353E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.11603802
-Hartree energ DENC = -2701.53883489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.68120677
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -735.13924442
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.14442064 eV
energy without entropy = -97.15601653 energy(sigma->0) = -97.14828594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.9140711E+01 (-0.3125319E+01)
number of electron 49.9999969 magnetization
augmentation part 2.0874411 magnetization
Broyden mixing:
rms(total) = 0.12057E+01 rms(broyden)= 0.12053E+01
rms(prec ) = 0.13414E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1629
1.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.11603802
-Hartree energ DENC = -2805.67274905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.40896484
PAW double counting = 3206.79741691 -3145.26686903
entropy T*S EENTRO = 0.01225041
eigenvalues EBANDS = -627.03391273
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.00370943 eV
energy without entropy = -88.01595985 energy(sigma->0) = -88.00779290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9321020E+00 (-0.1770024E+00)
number of electron 49.9999969 magnetization
augmentation part 2.0164968 magnetization
Broyden mixing:
rms(total) = 0.50180E+00 rms(broyden)= 0.50173E+00
rms(prec ) = 0.60715E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2919
1.0758 1.5079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.11603802
-Hartree energ DENC = -2828.30589405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.28017282
PAW double counting = 4906.76054944 -4845.34219742
entropy T*S EENTRO = 0.01207533
eigenvalues EBANDS = -605.22750282
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.07160747 eV
energy without entropy = -87.08368280 energy(sigma->0) = -87.07563258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3919397E+00 (-0.8148907E-01)
number of electron 49.9999967 magnetization
augmentation part 2.0397954 magnetization
Broyden mixing:
rms(total) = 0.16211E+00 rms(broyden)= 0.16208E+00
rms(prec ) = 0.22021E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4473
2.1517 1.0951 1.0951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.11603802
-Hartree energ DENC = -2844.26349422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.59276949
PAW double counting = 5803.98947172 -5742.60416188
entropy T*S EENTRO = 0.01533484
eigenvalues EBANDS = -590.16077691
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.67966775 eV
energy without entropy = -86.69500259 energy(sigma->0) = -86.68477936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7365987E-01 (-0.1496385E-01)
number of electron 49.9999967 magnetization
augmentation part 2.0400493 magnetization
Broyden mixing:
rms(total) = 0.56915E-01 rms(broyden)= 0.56841E-01
rms(prec ) = 0.10207E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3894
2.2818 1.0589 1.0589 1.1579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.11603802
-Hartree energ DENC = -2858.92218127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.50050479
PAW double counting = 6101.93152395 -6040.61223820
entropy T*S EENTRO = 0.02561720
eigenvalues EBANDS = -576.28042357
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.60600788 eV
energy without entropy = -86.63162508 energy(sigma->0) = -86.61454695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.6192745E-02 (-0.2215478E-02)
number of electron 49.9999968 magnetization
augmentation part 2.0285282 magnetization
Broyden mixing:
rms(total) = 0.55413E-01 rms(broyden)= 0.55317E-01
rms(prec ) = 0.92137E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2461
2.2470 1.4441 1.0058 1.0058 0.5276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.11603802
-Hartree energ DENC = -2863.96659179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.72201661
PAW double counting = 6147.10910954 -6085.79774537
entropy T*S EENTRO = 0.02401196
eigenvalues EBANDS = -571.44180530
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.59981514 eV
energy without entropy = -86.62382709 energy(sigma->0) = -86.60781912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) : 0.2417431E-02 (-0.8277199E-03)
number of electron 49.9999967 magnetization
augmentation part 2.0340230 magnetization
Broyden mixing:
rms(total) = 0.23525E-01 rms(broyden)= 0.23444E-01
rms(prec ) = 0.52926E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2987
2.3808 2.0586 1.0551 1.0551 0.8065 0.4363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.11603802
-Hartree energ DENC = -2865.15277319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.75129111
PAW double counting = 6137.44263379 -6076.12145451
entropy T*S EENTRO = 0.02390306
eigenvalues EBANDS = -570.29218717
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.59739770 eV
energy without entropy = -86.62130076 energy(sigma->0) = -86.60536539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.1820772E-02 (-0.4409969E-03)
number of electron 49.9999967 magnetization
augmentation part 2.0321152 magnetization
Broyden mixing:
rms(total) = 0.16909E-01 rms(broyden)= 0.16889E-01
rms(prec ) = 0.36388E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3563
2.4226 2.4226 1.0510 1.0510 1.0740 1.0740 0.3988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.11603802
-Hartree energ DENC = -2868.48778650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.85009972
PAW double counting = 6130.14002567 -6068.80807756
entropy T*S EENTRO = 0.02320806
eigenvalues EBANDS = -567.06787709
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.59921848 eV
energy without entropy = -86.62242654 energy(sigma->0) = -86.60695450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 594
total energy-change (2. order) :-0.3883352E-02 (-0.4114750E-03)
number of electron 49.9999967 magnetization
augmentation part 2.0330194 magnetization
Broyden mixing:
rms(total) = 0.93577E-02 rms(broyden)= 0.93483E-02
rms(prec ) = 0.20363E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3571
2.5959 2.5959 1.1740 1.1740 0.9977 0.9586 0.9586 0.4018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.11603802
-Hartree energ DENC = -2870.69907778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.88974831
PAW double counting = 6114.23485823 -6052.89345853
entropy T*S EENTRO = 0.02330444
eigenvalues EBANDS = -564.90966572
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.60310183 eV
energy without entropy = -86.62640627 energy(sigma->0) = -86.61086998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.3349920E-02 (-0.1063085E-03)
number of electron 49.9999967 magnetization
augmentation part 2.0355562 magnetization
Broyden mixing:
rms(total) = 0.10484E-01 rms(broyden)= 0.10469E-01
rms(prec ) = 0.19010E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4625
3.0060 2.6791 1.8824 1.0924 1.0924 1.0712 1.0712 0.8650 0.4026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.11603802
-Hartree energ DENC = -2871.64903790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.88995203
PAW double counting = 6099.56149111 -6038.21230710
entropy T*S EENTRO = 0.02367007
eigenvalues EBANDS = -563.97140917
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.60645175 eV
energy without entropy = -86.63012182 energy(sigma->0) = -86.61434177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.2450277E-02 (-0.1050002E-03)
number of electron 49.9999967 magnetization
augmentation part 2.0341227 magnetization
Broyden mixing:
rms(total) = 0.49040E-02 rms(broyden)= 0.48914E-02
rms(prec ) = 0.84258E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5863
4.4987 2.5582 2.1742 0.9963 0.9963 1.1569 1.0863 1.0863 0.9071 0.4027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.11603802
-Hartree energ DENC = -2872.78989953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91618538
PAW double counting = 6103.44478070 -6042.09615413
entropy T*S EENTRO = 0.02333396
eigenvalues EBANDS = -562.85833763
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.60890203 eV
energy without entropy = -86.63223599 energy(sigma->0) = -86.61668001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1651700E-02 (-0.3049392E-04)
number of electron 49.9999967 magnetization
augmentation part 2.0329435 magnetization
Broyden mixing:
rms(total) = 0.28131E-02 rms(broyden)= 0.28080E-02
rms(prec ) = 0.53773E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6072
4.7836 2.3521 2.3521 1.7003 1.0813 1.0813 1.0172 1.0172 0.9460 0.9460
0.4027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.11603802
-Hartree energ DENC = -2873.20052804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92211827
PAW double counting = 6104.92810954 -6043.58064545
entropy T*S EENTRO = 0.02329907
eigenvalues EBANDS = -562.45409634
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.61055373 eV
energy without entropy = -86.63385280 energy(sigma->0) = -86.61832008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) :-0.1371046E-02 (-0.2529940E-04)
number of electron 49.9999967 magnetization
augmentation part 2.0336522 magnetization
Broyden mixing:
rms(total) = 0.22265E-02 rms(broyden)= 0.22238E-02
rms(prec ) = 0.33935E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6987
5.7535 2.6667 2.3725 1.8813 1.3315 0.9870 0.9870 1.0715 1.0715 0.9297
0.9297 0.4027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.11603802
-Hartree energ DENC = -2873.29780027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91708382
PAW double counting = 6103.83841956 -6042.48943824
entropy T*S EENTRO = 0.02335124
eigenvalues EBANDS = -562.35473009
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.61192477 eV
energy without entropy = -86.63527601 energy(sigma->0) = -86.61970852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.5521250E-03 (-0.5332070E-05)
number of electron 49.9999967 magnetization
augmentation part 2.0337324 magnetization
Broyden mixing:
rms(total) = 0.11255E-02 rms(broyden)= 0.11251E-02
rms(prec ) = 0.18379E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7499
6.4191 3.1050 2.4327 2.0698 0.4027 1.0483 1.0483 1.2999 1.0056 1.0056
1.0054 1.0054 0.9013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.11603802
-Hartree energ DENC = -2873.30934295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91441263
PAW double counting = 6104.29131916 -6042.94262920
entropy T*S EENTRO = 0.02335363
eigenvalues EBANDS = -562.34077938
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.61247690 eV
energy without entropy = -86.63583053 energy(sigma->0) = -86.62026144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.2666380E-03 (-0.4623092E-05)
number of electron 49.9999967 magnetization
augmentation part 2.0336522 magnetization
Broyden mixing:
rms(total) = 0.79760E-03 rms(broyden)= 0.79654E-03
rms(prec ) = 0.11853E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7846
6.8631 3.3248 2.5505 2.1001 0.4027 1.0848 1.0848 1.2903 1.1651 1.1651
1.0534 1.0534 0.9230 0.9230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.11603802
-Hartree energ DENC = -2873.32843835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91426988
PAW double counting = 6105.14609623 -6043.79756232
entropy T*S EENTRO = 0.02334083
eigenvalues EBANDS = -562.32163901
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.61274354 eV
energy without entropy = -86.63608436 energy(sigma->0) = -86.62052381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 479
total energy-change (2. order) :-0.1679722E-03 (-0.2017158E-05)
number of electron 49.9999967 magnetization
augmentation part 2.0335875 magnetization
Broyden mixing:
rms(total) = 0.42530E-03 rms(broyden)= 0.42482E-03
rms(prec ) = 0.68345E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8113
7.2030 3.6887 2.3931 2.3931 1.8980 0.4027 1.0555 1.0555 1.1161 1.1161
1.0089 1.0089 1.0102 0.9096 0.9096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.11603802
-Hartree energ DENC = -2873.31585270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91370241
PAW double counting = 6105.10530744 -6043.75682013
entropy T*S EENTRO = 0.02333503
eigenvalues EBANDS = -562.33377277
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.61291151 eV
energy without entropy = -86.63624654 energy(sigma->0) = -86.62068985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.7293924E-04 (-0.8906756E-06)
number of electron 49.9999967 magnetization
augmentation part 2.0335950 magnetization
Broyden mixing:
rms(total) = 0.41874E-03 rms(broyden)= 0.41859E-03
rms(prec ) = 0.56274E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8332
7.4374 3.9807 2.4766 2.4766 1.8510 0.4027 1.1166 1.1166 1.3236 1.0993
1.0993 0.9278 0.9278 1.0150 1.0401 1.0401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.11603802
-Hartree energ DENC = -2873.30940124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91339602
PAW double counting = 6105.10318803 -6043.75472019
entropy T*S EENTRO = 0.02333975
eigenvalues EBANDS = -562.33997602
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.61298445 eV
energy without entropy = -86.63632420 energy(sigma->0) = -86.62076436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.3126105E-04 (-0.5184724E-06)
number of electron 49.9999967 magnetization
augmentation part 2.0335733 magnetization
Broyden mixing:
rms(total) = 0.12354E-03 rms(broyden)= 0.12323E-03
rms(prec ) = 0.19118E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8783
7.7686 4.4322 2.6105 2.6105 1.8068 1.8068 0.4027 1.1167 1.1167 1.1112
1.1112 1.0457 1.0457 1.0859 1.0175 0.9215 0.9215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.11603802
-Hartree energ DENC = -2873.30655914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91338069
PAW double counting = 6105.10738020 -6043.75893742
entropy T*S EENTRO = 0.02334122
eigenvalues EBANDS = -562.34281047
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.61301571 eV
energy without entropy = -86.63635693 energy(sigma->0) = -86.62079611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 433
total energy-change (2. order) :-0.1666180E-04 (-0.3849184E-06)
number of electron 49.9999967 magnetization
augmentation part 2.0335945 magnetization
Broyden mixing:
rms(total) = 0.25013E-03 rms(broyden)= 0.25002E-03
rms(prec ) = 0.31463E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8287
7.8059 4.6456 2.7385 2.4834 1.9209 1.5814 1.0980 1.0980 0.4027 1.0983
1.0983 1.0298 1.0298 1.0722 1.0722 0.9320 0.9320 0.8770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.11603802
-Hartree energ DENC = -2873.30433577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91336042
PAW double counting = 6104.94322898 -6043.59472469
entropy T*S EENTRO = 0.02334094
eigenvalues EBANDS = -562.34509147
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.61303237 eV
energy without entropy = -86.63637331 energy(sigma->0) = -86.62081268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1081728E-05 (-0.4863485E-07)
number of electron 49.9999967 magnetization
augmentation part 2.0335945 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.11603802
-Hartree energ DENC = -2873.30504570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91340844
PAW double counting = 6104.93612270 -6043.58764165
entropy T*S EENTRO = 0.02334084
eigenvalues EBANDS = -562.34440731
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.61303345 eV
energy without entropy = -86.63637429 energy(sigma->0) = -86.62081373
--------------------------------------------------------------------------------------------------------
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 -79.8317 2 -80.3505 3 -79.7979 4 -79.2420 5 -93.2129
6 -93.3602 7 -92.3819 8 -93.2745 9 -39.8242 10 -39.7568
11 -39.9067 12 -39.8574 13 -39.1864 14 -39.0613 15 -38.8298
16 -40.2021 17 -40.3389 18 -42.6938
E-fermi : -5.2957 XC(G=0): -2.6654 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.5419 2.00000
2 -24.2176 2.00000
3 -23.6932 2.00000
4 -22.6919 2.00000
5 -14.3751 2.00000
6 -13.6134 2.00000
7 -12.4852 2.00000
8 -11.2323 2.00000
9 -10.7695 2.00000
10 -9.9067 2.00000
11 -9.6412 2.00000
12 -9.3772 2.00000
13 -9.2100 2.00000
14 -8.7129 2.00000
15 -8.5785 2.00000
16 -8.2500 2.00000
17 -8.0479 2.00000
18 -7.5170 2.00000
19 -7.1534 2.00000
20 -6.9690 2.00000
21 -6.5514 2.00000
22 -6.4882 2.00000
23 -6.2148 2.00000
24 -5.4706 2.01343
25 -5.4559 1.98038
26 -1.6863 -0.00000
27 -0.9354 -0.00000
28 0.1533 0.00000
29 0.4693 0.00000
30 0.7325 0.00000
31 0.8372 0.00000
32 1.2414 0.00000
33 1.4013 0.00000
34 1.5084 0.00000
35 1.6691 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.5424 2.00000
2 -24.2181 2.00000
3 -23.6937 2.00000
4 -22.6924 2.00000
5 -14.3754 2.00000
6 -13.6136 2.00000
7 -12.4856 2.00000
8 -11.2324 2.00000
9 -10.7694 2.00000
10 -9.9063 2.00000
11 -9.6434 2.00000
12 -9.3777 2.00000
13 -9.2100 2.00000
14 -8.7130 2.00000
15 -8.5779 2.00000
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17 -8.0498 2.00000
18 -7.5184 2.00000
19 -7.1549 2.00000
20 -6.9712 2.00000
21 -6.5515 2.00000
22 -6.4884 2.00000
23 -6.2156 2.00000
24 -5.4724 2.01672
25 -5.4565 1.98211
26 -1.6827 -0.00000
27 -0.9376 -0.00000
28 0.3290 0.00000
29 0.5694 0.00000
30 0.6508 0.00000
31 0.8117 0.00000
32 1.0630 0.00000
33 1.2982 0.00000
34 1.5079 0.00000
35 1.7204 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.5424 2.00000
2 -24.2181 2.00000
3 -23.6938 2.00000
4 -22.6924 2.00000
5 -14.3749 2.00000
6 -13.6129 2.00000
7 -12.4880 2.00000
8 -11.2355 2.00000
9 -10.7660 2.00000
10 -9.9025 2.00000
11 -9.6424 2.00000
12 -9.3758 2.00000
13 -9.2106 2.00000
14 -8.7165 2.00000
15 -8.5873 2.00000
16 -8.2532 2.00000
17 -8.0484 2.00000
18 -7.5139 2.00000
19 -7.1546 2.00000
20 -6.9658 2.00000
21 -6.5523 2.00000
22 -6.4860 2.00000
23 -6.2071 2.00000
24 -5.4726 2.01725
25 -5.4562 1.98114
26 -1.7167 -0.00000
27 -0.9384 -0.00000
28 0.2319 0.00000
29 0.4570 0.00000
30 0.5692 0.00000
31 1.0215 0.00000
32 1.1721 0.00000
33 1.2708 0.00000
34 1.4613 0.00000
35 1.6959 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.5424 2.00000
2 -24.2181 2.00000
3 -23.6936 2.00000
4 -22.6924 2.00000
5 -14.3754 2.00000
6 -13.6135 2.00000
7 -12.4856 2.00000
8 -11.2328 2.00000
9 -10.7696 2.00000
10 -9.9069 2.00000
11 -9.6421 2.00000
12 -9.3784 2.00000
13 -9.2098 2.00000
14 -8.7129 2.00000
15 -8.5775 2.00000
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17 -8.0485 2.00000
18 -7.5187 2.00000
19 -7.1527 2.00000
20 -6.9699 2.00000
21 -6.5521 2.00000
22 -6.4881 2.00000
23 -6.2156 2.00000
24 -5.4726 2.01722
25 -5.4570 1.98325
26 -1.6834 -0.00000
27 -0.9436 -0.00000
28 0.3274 0.00000
29 0.4196 0.00000
30 0.6914 0.00000
31 0.9385 0.00000
32 1.0336 0.00000
33 1.3278 0.00000
34 1.5553 0.00000
35 1.6575 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.5424 2.00000
2 -24.2180 2.00000
3 -23.6936 2.00000
4 -22.6924 2.00000
5 -14.3749 2.00000
6 -13.6129 2.00000
7 -12.4882 2.00000
8 -11.2352 2.00000
9 -10.7655 2.00000
10 -9.9017 2.00000
11 -9.6441 2.00000
12 -9.3760 2.00000
13 -9.2103 2.00000
14 -8.7161 2.00000
15 -8.5863 2.00000
16 -8.2527 2.00000
17 -8.0495 2.00000
18 -7.5142 2.00000
19 -7.1556 2.00000
20 -6.9674 2.00000
21 -6.5517 2.00000
22 -6.4849 2.00000
23 -6.2075 2.00000
24 -5.4734 2.01858
25 -5.4563 1.98155
26 -1.7146 -0.00000
27 -0.9381 -0.00000
28 0.3875 0.00000
29 0.4593 0.00000
30 0.8026 0.00000
31 0.9050 0.00000
32 1.0380 0.00000
33 1.2608 0.00000
34 1.4158 0.00000
35 1.4619 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.5424 2.00000
2 -24.2180 2.00000
3 -23.6937 2.00000
4 -22.6924 2.00000
5 -14.3749 2.00000
6 -13.6128 2.00000
7 -12.4882 2.00000
8 -11.2356 2.00000
9 -10.7658 2.00000
10 -9.9024 2.00000
11 -9.6428 2.00000
12 -9.3766 2.00000
13 -9.2101 2.00000
14 -8.7161 2.00000
15 -8.5859 2.00000
16 -8.2550 2.00000
17 -8.0481 2.00000
18 -7.5148 2.00000
19 -7.1532 2.00000
20 -6.9660 2.00000
21 -6.5522 2.00000
22 -6.4850 2.00000
23 -6.2070 2.00000
24 -5.4741 2.01996
25 -5.4567 1.98245
26 -1.7126 -0.00000
27 -0.9478 -0.00000
28 0.3337 0.00000
29 0.4524 0.00000
30 0.6864 0.00000
31 0.9194 0.00000
32 1.0159 0.00000
33 1.3047 0.00000
34 1.5660 0.00000
35 1.6514 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.5424 2.00000
2 -24.2180 2.00000
3 -23.6937 2.00000
4 -22.6924 2.00000
5 -14.3754 2.00000
6 -13.6135 2.00000
7 -12.4858 2.00000
8 -11.2324 2.00000
9 -10.7692 2.00000
10 -9.9061 2.00000
11 -9.6438 2.00000
12 -9.3784 2.00000
13 -9.2095 2.00000
14 -8.7124 2.00000
15 -8.5766 2.00000
16 -8.2524 2.00000
17 -8.0495 2.00000
18 -7.5192 2.00000
19 -7.1535 2.00000
20 -6.9712 2.00000
21 -6.5513 2.00000
22 -6.4872 2.00000
23 -6.2156 2.00000
24 -5.4739 2.01952
25 -5.4571 1.98346
26 -1.6793 -0.00000
27 -0.9445 -0.00000
28 0.4337 0.00000
29 0.5633 0.00000
30 0.7290 0.00000
31 0.8215 0.00000
32 1.1915 0.00000
33 1.2367 0.00000
34 1.3946 0.00000
35 1.4741 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.5420 2.00000
2 -24.2177 2.00000
3 -23.6933 2.00000
4 -22.6920 2.00000
5 -14.3748 2.00000
6 -13.6126 2.00000
7 -12.4880 2.00000
8 -11.2348 2.00000
9 -10.7651 2.00000
10 -9.9013 2.00000
11 -9.6441 2.00000
12 -9.3763 2.00000
13 -9.2093 2.00000
14 -8.7152 2.00000
15 -8.5845 2.00000
16 -8.2544 2.00000
17 -8.0490 2.00000
18 -7.5147 2.00000
19 -7.1536 2.00000
20 -6.9669 2.00000
21 -6.5508 2.00000
22 -6.4834 2.00000
23 -6.2067 2.00000
24 -5.4747 2.02105
25 -5.4565 1.98191
26 -1.7102 -0.00000
27 -0.9459 -0.00000
28 0.4585 0.00000
29 0.4921 0.00000
30 0.7384 0.00000
31 0.9498 0.00000
32 1.2478 0.00000
33 1.2945 0.00000
34 1.3941 0.00000
35 1.4600 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
13.702 -16.791 -0.043 -0.021 0.002 0.054 0.027 -0.002
-16.791 20.605 0.054 0.027 -0.002 -0.068 -0.034 0.003
-0.043 0.054 -10.276 0.011 -0.036 12.698 -0.014 0.048
-0.021 0.027 0.011 -10.279 0.061 -0.014 12.702 -0.082
0.002 -0.002 -0.036 0.061 -10.379 0.048 -0.082 12.835
0.054 -0.068 12.698 -0.014 0.048 -15.611 0.019 -0.064
0.027 -0.034 -0.014 12.702 -0.082 0.019 -15.617 0.110
-0.002 0.003 0.048 -0.082 12.835 -0.064 0.110 -15.796
total augmentation occupancy for first ion, spin component: 1
3.016 0.576 0.148 0.073 -0.007 0.060 0.030 -0.003
0.576 0.140 0.138 0.068 -0.006 0.027 0.013 -0.001
0.148 0.138 2.264 -0.020 0.070 0.278 -0.014 0.049
0.073 0.068 -0.020 2.292 -0.121 -0.014 0.286 -0.084
-0.007 -0.006 0.070 -0.121 2.473 0.049 -0.084 0.419
0.060 0.027 0.278 -0.014 0.049 0.038 -0.004 0.014
0.030 0.013 -0.014 0.286 -0.084 -0.004 0.041 -0.023
-0.003 -0.001 0.049 -0.084 0.419 0.014 -0.023 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 -54.43812 1105.71463 -144.16257 -86.40692 -41.63187 -615.37372
Hartree 731.71449 1470.96409 670.62517 -58.02939 -18.54287 -438.86031
E(xc) -203.78597 -202.99943 -204.16532 -0.12750 -0.11312 -0.33729
Local -1266.80482 -3120.11339 -1120.73621 145.04922 56.41582 1040.13008
n-local 14.30253 23.46720 20.04076 0.74766 -0.71978 -0.60585
augment 8.10589 5.43163 7.97510 -0.12231 0.26077 0.60197
Kinetic 760.36889 705.04442 766.54132 0.06729 5.17286 12.19947
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0040451 -4.9577905 3.6512986 1.1780498 0.8418045 -2.2456484
in kB -4.8130129 -7.9432595 5.8500278 1.8874447 1.3487201 -3.5979270
external PRESSURE = -2.3020815 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
-----------------------------------------------------------------------------------------------
-.281E+02 0.180E+03 0.632E+02 0.289E+02 -.198E+03 -.719E+02 -.707E+00 0.175E+02 0.864E+01 0.158E-05 -.464E-03 0.243E-03
-.773E+02 -.447E+02 0.138E+03 0.803E+02 0.414E+02 -.154E+03 -.373E+01 0.364E+01 0.161E+02 -.800E-04 0.483E-04 0.262E-03
0.218E+02 0.652E+02 -.128E+03 -.927E+01 -.699E+02 0.136E+03 -.115E+02 0.234E+01 -.869E+01 0.231E-03 -.130E-04 0.379E-03
0.612E+02 -.179E+03 0.231E+02 -.648E+02 0.183E+03 -.429E+02 0.556E+01 0.377E+01 0.161E+02 0.958E-04 0.330E-03 0.329E-03
0.115E+03 0.135E+03 -.192E+01 -.118E+03 -.137E+03 0.177E+01 0.299E+01 0.211E+01 0.150E+00 0.115E-03 0.418E-03 0.589E-03
-.160E+03 0.697E+02 0.199E+02 0.164E+03 -.717E+02 -.189E+02 -.364E+01 0.144E+01 -.722E+00 0.300E-05 -.667E-03 0.423E-03
0.914E+02 -.372E+02 -.159E+03 -.929E+02 0.389E+02 0.162E+03 0.718E+00 -.663E+00 -.186E+00 0.293E-03 -.738E-03 -.610E-04
0.114E+02 -.132E+03 0.403E+02 -.207E+01 0.140E+03 -.413E+02 -.118E+02 -.661E+01 0.939E+00 -.583E-04 0.746E-03 0.148E-03
0.114E+02 0.428E+02 -.265E+02 -.115E+02 -.456E+02 0.285E+02 0.140E+00 0.263E+01 -.187E+01 -.169E-04 -.423E-04 0.278E-04
0.445E+02 0.134E+02 0.288E+02 -.471E+02 -.132E+02 -.309E+02 0.247E+01 -.166E+00 0.205E+01 0.122E-05 -.250E-04 0.798E-04
-.326E+02 0.282E+02 0.336E+02 0.341E+02 -.300E+02 -.360E+02 -.150E+01 0.174E+01 0.234E+01 0.545E-05 -.805E-04 0.131E-05
-.422E+02 0.344E+01 -.318E+02 0.442E+02 -.299E+01 0.345E+02 -.186E+01 -.381E+00 -.260E+01 0.328E-04 -.172E-04 0.938E-04
0.517E+02 -.944E+00 -.184E+02 -.557E+02 0.520E+00 0.189E+02 0.328E+01 0.232E+00 -.211E+00 -.101E-05 -.337E-04 0.225E-04
-.119E+02 -.133E+02 -.494E+02 0.135E+02 0.139E+02 0.527E+02 -.159E+01 -.698E+00 -.273E+01 0.157E-04 0.301E-05 -.261E-04
0.174E+02 -.228E+02 0.202E+02 -.169E+02 0.215E+02 -.197E+02 0.843E+00 -.760E+00 0.359E+00 0.361E-04 0.787E-04 0.186E-04
-.187E+02 -.308E+02 0.336E+02 0.217E+02 0.339E+02 -.386E+02 -.143E+01 -.216E+01 0.284E+01 -.231E-05 0.967E-04 -.143E-04
-.245E+02 -.310E+02 -.238E+02 0.259E+02 0.327E+02 0.280E+02 -.110E+01 -.155E+01 -.292E+01 -.186E-04 0.789E-04 0.482E-04
-.669E+01 -.663E+02 0.810E+01 0.583E+01 0.631E+02 -.732E+01 -.705E+00 -.252E+01 0.791E+00 0.373E-04 0.113E-03 0.491E-04
-----------------------------------------------------------------------------------------------
0.236E+02 -.198E+02 -.303E+02 0.915E-13 -.639E-13 0.480E-13 -.236E+02 0.198E+02 0.303E+02 0.691E-03 -.167E-03 0.261E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68415 2.37843 4.77641 0.100494 0.037736 -0.070911
5.65634 4.67556 3.73206 -0.725087 0.256024 -0.135859
3.29197 3.74809 6.61991 1.045511 -2.332257 -0.988885
2.94923 6.28185 6.15041 1.900061 7.133849 -3.733487
3.29252 2.43564 5.64391 0.011529 0.054786 -0.002889
6.03371 3.20940 4.35033 -0.111432 -0.537294 0.273327
2.71918 5.10790 7.15767 -0.794108 1.083275 2.316497
5.26194 6.24533 3.88159 -2.518322 1.414229 0.002873
3.22913 1.22693 6.49181 0.005397 -0.159184 0.069485
2.15153 2.51035 4.70213 -0.097437 -0.012406 -0.083783
6.71290 2.43403 3.29349 0.051089 -0.020612 -0.118401
6.89193 3.39576 5.54476 0.072040 0.070866 0.077637
1.27447 4.97599 7.27555 -0.705629 -0.193076 0.276758
3.42342 5.40332 8.41110 0.065477 -0.053117 0.556257
3.68515 7.40553 3.48623 1.416834 -2.051534 0.813876
5.82435 6.96333 2.85902 1.539378 0.908031 -2.115609
5.70380 6.83734 5.10036 0.309151 0.138761 1.289864
3.31515 7.49038 5.83385 -1.564947 -5.738076 1.573250
-----------------------------------------------------------------------------------
total drift: 0.011629 0.004721 0.006388
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -86.6130334517 eV
energy without entropy= -86.6363742895 energy(sigma->0) = -86.62081373
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.976 0.005 4.217
2 1.235 2.980 0.005 4.219
3 1.236 3.013 0.005 4.255
4 1.236 2.897 0.004 4.137
5 0.672 0.965 0.312 1.949
6 0.674 0.964 0.310 1.948
7 0.684 1.038 0.397 2.119
8 0.690 0.961 0.211 1.862
9 0.154 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.158 0.001 0.000 0.158
14 0.157 0.001 0.000 0.157
15 0.116 0.000 0.000 0.116
16 0.167 0.001 0.000 0.168
17 0.158 0.001 0.000 0.159
18 0.088 0.001 0.000 0.089
--------------------------------------------------
tot 9.12 15.80 1.25 26.17
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 166.014
User time (sec): 165.098
System time (sec): 0.916
Elapsed time (sec): 166.165
Maximum memory used (kb): 896524.
Average memory used (kb): N/A
Minor page faults: 156949
Major page faults: 0
Voluntary context switches: 3001