./iterations/neb0_image04_iter178_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 04:47:29
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.466 0.251 0.488- 5 1.64 6 1.64
2 0.542 0.499 0.414- 6 1.63 8 1.64
3 0.296 0.351 0.677- 7 1.64 5 1.64
4 0.289 0.590 0.567- 18 0.97 7 1.65
5 0.326 0.230 0.571- 9 1.49 10 1.50 1 1.64 3 1.64
6 0.592 0.346 0.443- 11 1.48 12 1.49 2 1.63 1 1.64
7 0.255 0.507 0.706- 14 1.49 13 1.50 3 1.64 4 1.65
8 0.560 0.661 0.398- 15 1.49 16 1.49 17 1.49 2 1.64
9 0.339 0.106 0.652- 5 1.49
10 0.215 0.219 0.471- 5 1.50
11 0.648 0.291 0.317- 6 1.48
12 0.692 0.344 0.553- 6 1.49
13 0.111 0.517 0.742- 7 1.50
14 0.341 0.555 0.818- 7 1.49
15 0.431 0.732 0.419- 8 1.49
16 0.609 0.692 0.261- 8 1.49
17 0.657 0.711 0.500- 8 1.49
18 0.240 0.667 0.534- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.466366660 0.251425750 0.487884340
0.541555800 0.498968750 0.414037470
0.295717310 0.351374680 0.676880740
0.289269530 0.590280580 0.567075640
0.326273320 0.230229460 0.570553320
0.592349120 0.346363460 0.442641590
0.255337960 0.507453850 0.705717570
0.560107580 0.661255150 0.398312100
0.339295810 0.106048280 0.651835620
0.215090930 0.219011340 0.470968280
0.648350950 0.291116560 0.316734270
0.691776680 0.344087850 0.553398120
0.110543880 0.517339980 0.742121900
0.341091250 0.555258510 0.817953430
0.431453250 0.732351080 0.419454930
0.608526090 0.691563990 0.261121890
0.656842860 0.711320630 0.500150650
0.240137080 0.667067960 0.534216220
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)
0.46636666 0.25142575 0.48788434
0.54155580 0.49896875 0.41403747
0.29571731 0.35137468 0.67688074
0.28926953 0.59028058 0.56707564
0.32627332 0.23022946 0.57055332
0.59234912 0.34636346 0.44264159
0.25533796 0.50745385 0.70571757
0.56010758 0.66125515 0.39831210
0.33929581 0.10604828 0.65183562
0.21509093 0.21901134 0.47096828
0.64835095 0.29111656 0.31673427
0.69177668 0.34408785 0.55339812
0.11054388 0.51733998 0.74212190
0.34109125 0.55525851 0.81795343
0.43145325 0.73235108 0.41945493
0.60852609 0.69156399 0.26112189
0.65684286 0.71132063 0.50015065
0.24013708 0.66706796 0.53421622
position of ions in cartesian coordinates (Angst):
4.66366660 2.51425750 4.87884340
5.41555800 4.98968750 4.14037470
2.95717310 3.51374680 6.76880740
2.89269530 5.90280580 5.67075640
3.26273320 2.30229460 5.70553320
5.92349120 3.46363460 4.42641590
2.55337960 5.07453850 7.05717570
5.60107580 6.61255150 3.98312100
3.39295810 1.06048280 6.51835620
2.15090930 2.19011340 4.70968280
6.48350950 2.91116560 3.16734270
6.91776680 3.44087850 5.53398120
1.10543880 5.17339980 7.42121900
3.41091250 5.55258510 8.17953430
4.31453250 7.32351080 4.19454930
6.08526090 6.91563990 2.61121890
6.56842860 7.11320630 5.00150650
2.40137080 6.67067960 5.34216220
--------------------------------------------------------------------------------------------------------
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 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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 1349
Maximum index for augmentation-charges 4064 (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 : 640
total energy-change (2. order) : 0.3633995E+03 (-0.1435626E+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 = 941.96476404
-Hartree energ DENC = -2735.34165977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91659882
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00262199
eigenvalues EBANDS = -275.86766545
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.39947762 eV
energy without entropy = 363.39685562 energy(sigma->0) = 363.39860362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3624990E+03 (-0.3495910E+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 = 941.96476404
-Hartree energ DENC = -2735.34165977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91659882
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00335775
eigenvalues EBANDS = -638.36742100
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.90045783 eV
energy without entropy = 0.89710008 energy(sigma->0) = 0.89933858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9686806E+02 (-0.9656973E+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 = 941.96476404
-Hartree energ DENC = -2735.34165977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91659882
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02376336
eigenvalues EBANDS = -735.25589059
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.96760616 eV
energy without entropy = -95.99136952 energy(sigma->0) = -95.97552728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4280791E+01 (-0.4270595E+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 = 941.96476404
-Hartree energ DENC = -2735.34165977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91659882
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02815910
eigenvalues EBANDS = -739.54107697
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24839680 eV
energy without entropy = -100.27655589 energy(sigma->0) = -100.25778316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8163506E-01 (-0.8160112E-01)
number of electron 50.0000066 magnetization
augmentation part 2.6863284 magnetization
Broyden mixing:
rms(total) = 0.22336E+01 rms(broyden)= 0.22326E+01
rms(prec ) = 0.27473E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.96476404
-Hartree energ DENC = -2735.34165977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91659882
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02797897
eigenvalues EBANDS = -739.62253191
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33003186 eV
energy without entropy = -100.35801084 energy(sigma->0) = -100.33935819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) : 0.8703373E+01 (-0.3101402E+01)
number of electron 50.0000057 magnetization
augmentation part 2.1223610 magnetization
Broyden mixing:
rms(total) = 0.11646E+01 rms(broyden)= 0.11642E+01
rms(prec ) = 0.13021E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1728
1.1728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.96476404
-Hartree energ DENC = -2839.56898598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.65998051
PAW double counting = 3115.70720686 -3054.14622298
entropy T*S EENTRO = 0.02554852
eigenvalues EBANDS = -631.90410061
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.62665844 eV
energy without entropy = -91.65220696 energy(sigma->0) = -91.63517461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8620545E+00 (-0.1781242E+00)
number of electron 50.0000058 magnetization
augmentation part 2.0384641 magnetization
Broyden mixing:
rms(total) = 0.48287E+00 rms(broyden)= 0.48280E+00
rms(prec ) = 0.59335E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2730
1.1305 1.4156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.96476404
-Hartree energ DENC = -2866.58377815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.76922114
PAW double counting = 4741.22628036 -4679.78982894
entropy T*S EENTRO = 0.02649207
eigenvalues EBANDS = -606.01290565
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76460394 eV
energy without entropy = -90.79109601 energy(sigma->0) = -90.77343463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4087429E+00 (-0.5683563E-01)
number of electron 50.0000056 magnetization
augmentation part 2.0591670 magnetization
Broyden mixing:
rms(total) = 0.16726E+00 rms(broyden)= 0.16722E+00
rms(prec ) = 0.23514E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4472
2.1570 1.0923 1.0923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.96476404
-Hartree energ DENC = -2882.84134686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.06066367
PAW double counting = 5480.86838275 -5419.44780046
entropy T*S EENTRO = 0.02510395
eigenvalues EBANDS = -590.62077936
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35586107 eV
energy without entropy = -90.38096503 energy(sigma->0) = -90.36422906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9228271E-01 (-0.1223300E-01)
number of electron 50.0000056 magnetization
augmentation part 2.0636996 magnetization
Broyden mixing:
rms(total) = 0.51289E-01 rms(broyden)= 0.51230E-01
rms(prec ) = 0.10152E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3477
2.2691 1.1301 1.1301 0.8617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.96476404
-Hartree energ DENC = -2898.13557694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01031156
PAW double counting = 5772.99331196 -5711.62415933
entropy T*S EENTRO = 0.02668038
eigenvalues EBANDS = -576.13406123
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26357836 eV
energy without entropy = -90.29025874 energy(sigma->0) = -90.27247182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1138816E-01 (-0.3376490E-02)
number of electron 50.0000056 magnetization
augmentation part 2.0572149 magnetization
Broyden mixing:
rms(total) = 0.35791E-01 rms(broyden)= 0.35780E-01
rms(prec ) = 0.72248E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3365
2.2319 1.4996 0.8853 1.0327 1.0327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.96476404
-Hartree energ DENC = -2904.04340171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27896360
PAW double counting = 5810.06733556 -5748.71173928
entropy T*S EENTRO = 0.02612656
eigenvalues EBANDS = -570.46939018
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25219020 eV
energy without entropy = -90.27831676 energy(sigma->0) = -90.26089905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2032004E-02 (-0.1364527E-02)
number of electron 50.0000056 magnetization
augmentation part 2.0553979 magnetization
Broyden mixing:
rms(total) = 0.29340E-01 rms(broyden)= 0.29278E-01
rms(prec ) = 0.58057E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3945
2.3337 2.3337 1.0579 1.0579 0.7918 0.7918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.96476404
-Hartree energ DENC = -2908.00509771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37488051
PAW double counting = 5787.62873875 -5726.25231454
entropy T*S EENTRO = 0.02475494
eigenvalues EBANDS = -566.62509939
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25422220 eV
energy without entropy = -90.27897715 energy(sigma->0) = -90.26247385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1054817E-02 (-0.4221250E-03)
number of electron 50.0000056 magnetization
augmentation part 2.0548274 magnetization
Broyden mixing:
rms(total) = 0.12291E-01 rms(broyden)= 0.12244E-01
rms(prec ) = 0.29541E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4409
2.6005 2.6005 1.1786 1.1786 0.9750 0.7764 0.7764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.96476404
-Hartree energ DENC = -2911.52515296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47443062
PAW double counting = 5775.79261902 -5714.40428476
entropy T*S EENTRO = 0.02569221
eigenvalues EBANDS = -563.21849639
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25527702 eV
energy without entropy = -90.28096923 energy(sigma->0) = -90.26384109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.4477364E-02 (-0.3709424E-03)
number of electron 50.0000056 magnetization
augmentation part 2.0569078 magnetization
Broyden mixing:
rms(total) = 0.10130E-01 rms(broyden)= 0.10126E-01
rms(prec ) = 0.19894E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4559
2.9065 2.5409 1.5235 1.1239 1.1239 0.9194 0.7547 0.7547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.96476404
-Hartree energ DENC = -2913.14845953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47643992
PAW double counting = 5755.80009189 -5694.39210829
entropy T*S EENTRO = 0.02518611
eigenvalues EBANDS = -561.62081972
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25975438 eV
energy without entropy = -90.28494049 energy(sigma->0) = -90.26814975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3203222E-02 (-0.6836097E-04)
number of electron 50.0000056 magnetization
augmentation part 2.0562760 magnetization
Broyden mixing:
rms(total) = 0.55767E-02 rms(broyden)= 0.55665E-02
rms(prec ) = 0.11814E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6972
4.5931 2.6329 2.1672 1.1378 1.1378 1.1635 0.9350 0.7539 0.7539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.96476404
-Hartree energ DENC = -2914.55618023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50867010
PAW double counting = 5755.64138710 -5694.23397961
entropy T*S EENTRO = 0.02553798
eigenvalues EBANDS = -560.24830818
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26295760 eV
energy without entropy = -90.28849559 energy(sigma->0) = -90.27147027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.3648543E-02 (-0.9494619E-04)
number of electron 50.0000056 magnetization
augmentation part 2.0550446 magnetization
Broyden mixing:
rms(total) = 0.35485E-02 rms(broyden)= 0.35457E-02
rms(prec ) = 0.63094E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6712
4.9370 2.6463 2.2834 1.1397 1.1397 1.0545 1.0545 0.9520 0.7522 0.7522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.96476404
-Hartree energ DENC = -2915.45422328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51346215
PAW double counting = 5752.43673995 -5691.02989935
entropy T*S EENTRO = 0.02537692
eigenvalues EBANDS = -559.35797779
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26660615 eV
energy without entropy = -90.29198307 energy(sigma->0) = -90.27506512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.1488227E-02 (-0.1676251E-04)
number of electron 50.0000056 magnetization
augmentation part 2.0554223 magnetization
Broyden mixing:
rms(total) = 0.22146E-02 rms(broyden)= 0.22117E-02
rms(prec ) = 0.44021E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8029
5.8992 2.8233 2.4113 1.7626 1.1701 1.1701 1.0835 1.0835 0.7572 0.7572
0.9143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.96476404
-Hartree energ DENC = -2915.54684901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51027995
PAW double counting = 5752.85334279 -5691.44521872
entropy T*S EENTRO = 0.02552375
eigenvalues EBANDS = -559.26508837
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26809438 eV
energy without entropy = -90.29361812 energy(sigma->0) = -90.27660229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.1643902E-02 (-0.3654047E-04)
number of electron 50.0000056 magnetization
augmentation part 2.0562743 magnetization
Broyden mixing:
rms(total) = 0.25652E-02 rms(broyden)= 0.25629E-02
rms(prec ) = 0.34818E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7179
5.9723 2.8257 2.4690 1.9256 1.0992 1.0992 0.7567 0.7567 1.0180 1.0180
0.8544 0.8203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.96476404
-Hartree energ DENC = -2915.48577525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49934464
PAW double counting = 5752.23988415 -5690.83092035
entropy T*S EENTRO = 0.02539649
eigenvalues EBANDS = -559.31758319
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26973828 eV
energy without entropy = -90.29513476 energy(sigma->0) = -90.27820377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2331351E-03 (-0.4468922E-05)
number of electron 50.0000056 magnetization
augmentation part 2.0559354 magnetization
Broyden mixing:
rms(total) = 0.13832E-02 rms(broyden)= 0.13828E-02
rms(prec ) = 0.19241E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8450
6.7142 3.3290 2.4361 2.4361 1.2434 1.2434 1.1989 1.1989 0.7588 0.7588
0.9988 0.8345 0.8345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.96476404
-Hartree energ DENC = -2915.54529357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50222023
PAW double counting = 5753.84370837 -5692.43589384
entropy T*S EENTRO = 0.02539132
eigenvalues EBANDS = -559.26001916
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26997141 eV
energy without entropy = -90.29536273 energy(sigma->0) = -90.27843518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 638
total energy-change (2. order) :-0.3279000E-03 (-0.1534427E-04)
number of electron 50.0000056 magnetization
augmentation part 2.0554502 magnetization
Broyden mixing:
rms(total) = 0.18246E-02 rms(broyden)= 0.18229E-02
rms(prec ) = 0.24119E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8102
6.9474 3.7540 2.5373 2.3069 1.4316 1.1122 1.1122 1.0591 1.0591 0.8900
0.7565 0.7565 0.8097 0.8097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.96476404
-Hartree energ DENC = -2915.55446779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50187397
PAW double counting = 5754.69868046 -5693.29142558
entropy T*S EENTRO = 0.02538458
eigenvalues EBANDS = -559.25026018
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27029931 eV
energy without entropy = -90.29568390 energy(sigma->0) = -90.27876084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.4482506E-04 (-0.1224037E-05)
number of electron 50.0000056 magnetization
augmentation part 2.0554712 magnetization
Broyden mixing:
rms(total) = 0.12243E-02 rms(broyden)= 0.12241E-02
rms(prec ) = 0.15766E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7882
7.1064 3.7418 2.4365 2.4365 1.5293 0.9604 0.9604 1.1621 1.1621 0.7575
0.7575 1.0918 1.0812 0.8958 0.7436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.96476404
-Hartree energ DENC = -2915.55692094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50247177
PAW double counting = 5755.01066701 -5693.60343158
entropy T*S EENTRO = 0.02540680
eigenvalues EBANDS = -559.24845243
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27034414 eV
energy without entropy = -90.29575094 energy(sigma->0) = -90.27881307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.6383154E-04 (-0.4367545E-05)
number of electron 50.0000056 magnetization
augmentation part 2.0556625 magnetization
Broyden mixing:
rms(total) = 0.44965E-03 rms(broyden)= 0.44757E-03
rms(prec ) = 0.60060E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8623
7.5370 4.4262 2.5629 2.5629 1.6898 1.6898 0.9896 0.9896 1.1248 1.1248
0.7576 0.7576 0.9747 0.9747 0.8573 0.7783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.96476404
-Hartree energ DENC = -2915.53141214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50140169
PAW double counting = 5754.11314305 -5692.70569421
entropy T*S EENTRO = 0.02540109
eigenvalues EBANDS = -559.27316269
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27040797 eV
energy without entropy = -90.29580906 energy(sigma->0) = -90.27887500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 444
total energy-change (2. order) :-0.4300948E-04 (-0.5253158E-06)
number of electron 50.0000056 magnetization
augmentation part 2.0556926 magnetization
Broyden mixing:
rms(total) = 0.40628E-03 rms(broyden)= 0.40618E-03
rms(prec ) = 0.51816E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8311
7.6880 4.4784 2.6404 2.4073 2.1139 1.4483 0.9094 0.9094 1.1383 1.1383
0.7576 0.7576 1.0562 1.0562 0.9364 0.9364 0.7575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.96476404
-Hartree energ DENC = -2915.52273586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50104630
PAW double counting = 5753.67920168 -5692.27172694
entropy T*S EENTRO = 0.02540786
eigenvalues EBANDS = -559.28155925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27045098 eV
energy without entropy = -90.29585883 energy(sigma->0) = -90.27892026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1209219E-04 (-0.1800693E-06)
number of electron 50.0000056 magnetization
augmentation part 2.0557409 magnetization
Broyden mixing:
rms(total) = 0.47837E-03 rms(broyden)= 0.47834E-03
rms(prec ) = 0.61416E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8706
7.7675 4.8324 2.9639 2.4301 2.1393 1.5481 1.5481 0.9910 0.9910 1.1784
1.1784 0.7575 0.7575 0.9813 0.9813 0.9772 0.9003 0.7469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.96476404
-Hartree energ DENC = -2915.51903154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50095134
PAW double counting = 5753.60557927 -5692.19800027
entropy T*S EENTRO = 0.02541041
eigenvalues EBANDS = -559.28528751
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27046307 eV
energy without entropy = -90.29587348 energy(sigma->0) = -90.27893321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.6490921E-05 (-0.1324088E-06)
number of electron 50.0000056 magnetization
augmentation part 2.0557409 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 941.96476404
-Hartree energ DENC = -2915.52405757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50118333
PAW double counting = 5753.82054194 -5692.41299627
entropy T*S EENTRO = 0.02540733
eigenvalues EBANDS = -559.28046356
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27046956 eV
energy without entropy = -90.29587689 energy(sigma->0) = -90.27893867
--------------------------------------------------------------------------------------------------------
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 -79.6466 2 -79.5921 3 -79.5882 4 -79.5533 5 -93.0783
6 -93.0689 7 -92.9292 8 -92.6003 9 -39.5717 10 -39.5847
11 -39.6274 12 -39.6272 13 -39.4734 14 -39.3928 15 -39.5630
16 -39.5786 17 -39.5647 18 -43.9775
E-fermi : -5.6907 XC(G=0): -2.6560 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1688 2.00000
2 -23.9118 2.00000
3 -23.5842 2.00000
4 -23.2750 2.00000
5 -14.0959 2.00000
6 -13.4274 2.00000
7 -12.5870 2.00000
8 -11.5340 2.00000
9 -10.4245 2.00000
10 -9.8303 2.00000
11 -9.3305 2.00000
12 -9.2696 2.00000
13 -8.8184 2.00000
14 -8.7113 2.00000
15 -8.3667 2.00000
16 -8.0607 2.00000
17 -7.8141 2.00000
18 -7.2472 2.00000
19 -7.1873 2.00000
20 -7.0264 2.00000
21 -6.7047 2.00000
22 -6.3462 2.00004
23 -6.1779 2.00307
24 -5.8902 2.04975
25 -5.8380 1.94398
26 -0.0577 0.00000
27 0.2140 0.00000
28 0.5108 0.00000
29 0.6564 0.00000
30 0.9421 0.00000
31 1.1811 0.00000
32 1.4007 0.00000
33 1.5226 0.00000
34 1.5986 0.00000
35 1.7915 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1693 2.00000
2 -23.9123 2.00000
3 -23.5846 2.00000
4 -23.2755 2.00000
5 -14.0961 2.00000
6 -13.4277 2.00000
7 -12.5874 2.00000
8 -11.5348 2.00000
9 -10.4233 2.00000
10 -9.8310 2.00000
11 -9.3338 2.00000
12 -9.2694 2.00000
13 -8.8179 2.00000
14 -8.7108 2.00000
15 -8.3671 2.00000
16 -8.0618 2.00000
17 -7.8148 2.00000
18 -7.2472 2.00000
19 -7.1879 2.00000
20 -7.0285 2.00000
21 -6.7053 2.00000
22 -6.3484 2.00003
23 -6.1788 2.00301
24 -5.8859 2.04485
25 -5.8443 1.96285
26 0.1328 0.00000
27 0.2722 0.00000
28 0.4934 0.00000
29 0.5802 0.00000
30 0.8849 0.00000
31 1.0196 0.00000
32 1.3231 0.00000
33 1.4140 0.00000
34 1.6159 0.00000
35 1.7143 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1692 2.00000
2 -23.9121 2.00000
3 -23.5847 2.00000
4 -23.2757 2.00000
5 -14.0957 2.00000
6 -13.4277 2.00000
7 -12.5889 2.00000
8 -11.5348 2.00000
9 -10.4198 2.00000
10 -9.8331 2.00000
11 -9.3333 2.00000
12 -9.2731 2.00000
13 -8.8183 2.00000
14 -8.7061 2.00000
15 -8.3684 2.00000
16 -8.0629 2.00000
17 -7.8182 2.00000
18 -7.2446 2.00000
19 -7.1887 2.00000
20 -7.0279 2.00000
21 -6.7047 2.00000
22 -6.3426 2.00004
23 -6.1825 2.00278
24 -5.8914 2.05097
25 -5.8351 1.93445
26 0.0072 0.00000
27 0.2776 0.00000
28 0.4918 0.00000
29 0.6768 0.00000
30 0.9100 0.00000
31 1.0529 0.00000
32 1.1589 0.00000
33 1.5697 0.00000
34 1.6911 0.00000
35 1.7765 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1694 2.00000
2 -23.9122 2.00000
3 -23.5846 2.00000
4 -23.2756 2.00000
5 -14.0962 2.00000
6 -13.4277 2.00000
7 -12.5874 2.00000
8 -11.5347 2.00000
9 -10.4244 2.00000
10 -9.8309 2.00000
11 -9.3308 2.00000
12 -9.2704 2.00000
13 -8.8184 2.00000
14 -8.7118 2.00000
15 -8.3667 2.00000
16 -8.0624 2.00000
17 -7.8144 2.00000
18 -7.2477 2.00000
19 -7.1880 2.00000
20 -7.0274 2.00000
21 -6.7055 2.00000
22 -6.3465 2.00004
23 -6.1789 2.00301
24 -5.8904 2.04991
25 -5.8396 1.94888
26 -0.0007 0.00000
27 0.2373 0.00000
28 0.5633 0.00000
29 0.6978 0.00000
30 0.7389 0.00000
31 1.2515 0.00000
32 1.3232 0.00000
33 1.4591 0.00000
34 1.5959 0.00000
35 1.6952 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1691 2.00000
2 -23.9122 2.00000
3 -23.5846 2.00000
4 -23.2757 2.00000
5 -14.0956 2.00000
6 -13.4277 2.00000
7 -12.5889 2.00000
8 -11.5348 2.00000
9 -10.4182 2.00000
10 -9.8334 2.00000
11 -9.3361 2.00000
12 -9.2724 2.00000
13 -8.8174 2.00000
14 -8.7047 2.00000
15 -8.3683 2.00000
16 -8.0634 2.00000
17 -7.8185 2.00000
18 -7.2439 2.00000
19 -7.1887 2.00000
20 -7.0292 2.00000
21 -6.7045 2.00000
22 -6.3442 2.00004
23 -6.1826 2.00277
24 -5.8864 2.04551
25 -5.8403 1.95088
26 0.1905 0.00000
27 0.3277 0.00000
28 0.5198 0.00000
29 0.5997 0.00000
30 0.8217 0.00000
31 1.0456 0.00000
32 1.1991 0.00000
33 1.3844 0.00000
34 1.4438 0.00000
35 1.7098 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1692 2.00000
2 -23.9122 2.00000
3 -23.5846 2.00000
4 -23.2757 2.00000
5 -14.0957 2.00000
6 -13.4276 2.00000
7 -12.5889 2.00000
8 -11.5347 2.00000
9 -10.4194 2.00000
10 -9.8333 2.00000
11 -9.3332 2.00000
12 -9.2735 2.00000
13 -8.8179 2.00000
14 -8.7059 2.00000
15 -8.3679 2.00000
16 -8.0640 2.00000
17 -7.8180 2.00000
18 -7.2442 2.00000
19 -7.1884 2.00000
20 -7.0280 2.00000
21 -6.7045 2.00000
22 -6.3422 2.00004
23 -6.1830 2.00275
24 -5.8909 2.05048
25 -5.8361 1.93778
26 0.0265 0.00000
27 0.3128 0.00000
28 0.5506 0.00000
29 0.6862 0.00000
30 0.8829 0.00000
31 0.9896 0.00000
32 1.3155 0.00000
33 1.4604 0.00000
34 1.5303 0.00000
35 1.6397 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1693 2.00000
2 -23.9123 2.00000
3 -23.5844 2.00000
4 -23.2756 2.00000
5 -14.0962 2.00000
6 -13.4277 2.00000
7 -12.5875 2.00000
8 -11.5349 2.00000
9 -10.4229 2.00000
10 -9.8313 2.00000
11 -9.3337 2.00000
12 -9.2698 2.00000
13 -8.8175 2.00000
14 -8.7105 2.00000
15 -8.3667 2.00000
16 -8.0628 2.00000
17 -7.8147 2.00000
18 -7.2467 2.00000
19 -7.1878 2.00000
20 -7.0288 2.00000
21 -6.7051 2.00000
22 -6.3480 2.00003
23 -6.1790 2.00300
24 -5.8852 2.04399
25 -5.8453 1.96561
26 0.1262 0.00000
27 0.3098 0.00000
28 0.5537 0.00000
29 0.7015 0.00000
30 0.8998 0.00000
31 0.9874 0.00000
32 1.2342 0.00000
33 1.3611 0.00000
34 1.5140 0.00000
35 1.6267 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1688 2.00000
2 -23.9119 2.00000
3 -23.5842 2.00000
4 -23.2752 2.00000
5 -14.0955 2.00000
6 -13.4274 2.00000
7 -12.5887 2.00000
8 -11.5345 2.00000
9 -10.4177 2.00000
10 -9.8334 2.00000
11 -9.3358 2.00000
12 -9.2725 2.00000
13 -8.8166 2.00000
14 -8.7043 2.00000
15 -8.3675 2.00000
16 -8.0641 2.00000
17 -7.8179 2.00000
18 -7.2430 2.00000
19 -7.1876 2.00000
20 -7.0287 2.00000
21 -6.7036 2.00000
22 -6.3433 2.00004
23 -6.1828 2.00276
24 -5.8854 2.04424
25 -5.8408 1.95242
26 0.1749 0.00000
27 0.3560 0.00000
28 0.5727 0.00000
29 0.6301 0.00000
30 0.8929 0.00000
31 1.1049 0.00000
32 1.1922 0.00000
33 1.3409 0.00000
34 1.4726 0.00000
35 1.6162 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
13.674 -16.755 -0.036 -0.018 0.007 0.045 0.023 -0.009
-16.755 20.558 0.045 0.023 -0.009 -0.057 -0.029 0.011
-0.036 0.045 -10.245 0.020 -0.050 12.655 -0.026 0.067
-0.018 0.023 0.020 -10.240 0.060 -0.026 12.647 -0.080
0.007 -0.009 -0.050 0.060 -10.332 0.067 -0.080 12.770
0.045 -0.057 12.655 -0.026 0.067 -15.550 0.035 -0.090
0.023 -0.029 -0.026 12.647 -0.080 0.035 -15.540 0.108
-0.009 0.011 0.067 -0.080 12.770 -0.090 0.108 -15.705
total augmentation occupancy for first ion, spin component: 1
3.017 0.577 0.123 0.062 -0.024 0.050 0.025 -0.010
0.577 0.139 0.115 0.058 -0.022 0.022 0.012 -0.004
0.123 0.115 2.282 -0.042 0.103 0.289 -0.027 0.069
0.062 0.058 -0.042 2.283 -0.117 -0.027 0.283 -0.082
-0.024 -0.022 0.103 -0.117 2.460 0.069 -0.082 0.407
0.050 0.022 0.289 -0.027 0.069 0.041 -0.008 0.020
0.025 0.012 -0.027 0.283 -0.082 -0.008 0.041 -0.023
-0.010 -0.004 0.069 -0.082 0.407 0.020 -0.023 0.076
------------------------ 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 139.51530 1066.41024 -263.96290 -36.41743 -152.50400 -625.73612
Hartree 893.65350 1466.02825 555.86194 -16.95916 -89.73684 -456.75328
E(xc) -204.38534 -203.46347 -204.53223 -0.08726 -0.22636 -0.34482
Local -1621.02928 -3077.05157 -884.57992 44.59071 231.76444 1072.55716
n-local 15.33542 15.58667 16.84619 -0.74924 -0.06961 0.38848
augment 7.93587 6.25486 7.99122 0.67064 0.56291 0.24369
Kinetic 758.81623 715.95987 761.70208 9.13981 10.15176 9.17124
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6252466 -2.7420921 -3.1405794 0.1880576 -0.0576997 -0.4736533
in kB -4.2061106 -4.3933179 -5.0317652 0.3013016 -0.0924451 -0.7588766
external PRESSURE = -4.5437312 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
-----------------------------------------------------------------------------------------------
-.483E+02 0.172E+03 0.630E+02 0.512E+02 -.186E+03 -.704E+02 -.284E+01 0.146E+02 0.733E+01 0.154E-03 -.159E-02 -.355E-03
-.516E+02 -.535E+02 0.941E+02 0.374E+02 0.515E+02 -.967E+02 0.142E+02 0.181E+01 0.264E+01 0.129E-02 0.422E-03 0.651E-04
0.681E+02 0.827E+02 -.163E+03 -.659E+02 -.899E+02 0.178E+03 -.218E+01 0.710E+01 -.154E+02 -.324E-03 -.182E-03 -.246E-03
0.554E+02 -.128E+03 0.453E+02 -.275E+02 0.112E+03 -.593E+02 -.279E+02 0.162E+02 0.139E+02 -.508E-03 0.449E-03 0.503E-03
0.932E+02 0.150E+03 0.370E+01 -.955E+02 -.153E+03 -.383E+01 0.217E+01 0.285E+01 0.184E+00 0.758E-03 -.912E-03 -.994E-03
-.162E+03 0.655E+02 0.401E+02 0.165E+03 -.664E+02 -.405E+02 -.385E+01 0.887E+00 0.343E+00 0.582E-04 -.218E-02 0.406E-03
0.848E+02 -.708E+02 -.153E+03 -.862E+02 0.728E+02 0.155E+03 0.127E+01 -.186E+01 -.228E+01 -.375E-03 0.742E-03 0.428E-03
-.531E+02 -.145E+03 0.487E+02 0.538E+02 0.149E+03 -.491E+02 -.675E+00 -.378E+01 0.538E+00 0.269E-03 0.181E-02 -.144E-03
0.410E+01 0.444E+02 -.253E+02 -.381E+01 -.470E+02 0.270E+02 -.283E+00 0.262E+01 -.175E+01 0.347E-04 -.625E-04 -.102E-03
0.411E+02 0.195E+02 0.299E+02 -.433E+02 -.197E+02 -.319E+02 0.230E+01 0.235E+00 0.208E+01 0.666E-04 -.861E-04 -.194E-04
-.291E+02 0.221E+02 0.409E+02 0.304E+02 -.234E+02 -.436E+02 -.120E+01 0.118E+01 0.272E+01 0.118E-04 -.178E-03 0.395E-04
-.438E+02 0.796E+01 -.281E+02 0.460E+02 -.796E+01 0.304E+02 -.209E+01 0.708E-01 -.236E+01 0.169E-04 -.136E-03 -.132E-04
0.457E+02 -.879E+01 -.233E+02 -.487E+02 0.897E+01 0.240E+02 0.300E+01 -.191E+00 -.772E+00 -.170E-04 0.294E-04 0.282E-04
-.150E+02 -.204E+02 -.457E+02 0.168E+02 0.214E+02 0.480E+02 -.182E+01 -.101E+01 -.237E+01 -.381E-04 0.711E-04 0.251E-04
0.177E+02 -.364E+02 0.106E+02 -.204E+02 0.379E+02 -.102E+02 0.270E+01 -.148E+01 -.490E+00 0.709E-04 0.166E-03 -.821E-05
-.172E+02 -.198E+02 0.389E+02 0.183E+02 0.205E+02 -.419E+02 -.996E+00 -.644E+00 0.289E+01 0.411E-05 0.143E-03 0.394E-04
-.316E+02 -.260E+02 -.199E+02 0.337E+02 0.271E+02 0.220E+02 -.198E+01 -.105E+01 -.212E+01 -.468E-04 0.110E-03 -.662E-04
0.576E+02 -.850E+02 0.344E+02 -.617E+02 0.915E+02 -.373E+02 0.406E+01 -.661E+01 0.304E+01 -.884E-04 0.193E-03 -.597E-05
-----------------------------------------------------------------------------------------------
0.161E+02 -.309E+02 -.812E+01 -.426E-13 -.156E-12 0.142E-13 -.161E+02 0.309E+02 0.813E+01 0.133E-02 -.119E-02 -.421E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66367 2.51426 4.87884 -0.021295 0.055849 -0.017386
5.41556 4.98969 4.14037 0.052059 -0.143755 -0.010283
2.95717 3.51375 6.76881 0.048234 -0.148671 -0.048225
2.89270 5.90281 5.67076 -0.071307 0.050134 -0.013434
3.26273 2.30229 5.70553 -0.063557 -0.037915 0.052795
5.92349 3.46363 4.42642 -0.150147 0.010338 0.021829
2.55338 5.07454 7.05718 -0.122682 0.151582 0.069102
5.60108 6.61255 3.98312 -0.026685 0.140809 0.104426
3.39296 1.06048 6.51836 0.002286 0.008727 -0.067941
2.15091 2.19011 4.70968 0.074383 0.035648 0.074522
6.48351 2.91117 3.16734 0.021262 -0.069972 -0.023084
6.91777 3.44088 5.53398 0.072517 0.074070 0.004346
1.10544 5.17340 7.42122 0.064778 -0.009796 -0.057666
3.41091 5.55259 8.17953 -0.026094 -0.033096 -0.055976
4.31453 7.32351 4.19455 -0.004210 0.014777 -0.115518
6.08526 6.91564 2.61122 0.111913 0.013734 -0.099882
6.56843 7.11321 5.00151 0.093301 0.003457 -0.008215
2.40137 6.67068 5.34216 -0.054756 -0.115920 0.190590
-----------------------------------------------------------------------------------
total drift: 0.013902 -0.002427 0.011305
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2704695612 eV
energy without entropy= -90.2958768919 energy(sigma->0) = -90.27893867
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.978 0.005 4.217
2 1.231 2.984 0.004 4.219
3 1.234 2.981 0.005 4.219
4 1.241 2.960 0.010 4.210
5 0.669 0.952 0.308 1.929
6 0.669 0.959 0.313 1.940
7 0.672 0.959 0.304 1.935
8 0.686 0.982 0.208 1.877
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.152 0.001 0.000 0.153
16 0.152 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.16 15.77 1.16 26.08
total amount of memory used by VASP MPI-rank0 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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): 162.785
User time (sec): 161.977
System time (sec): 0.808
Elapsed time (sec): 163.085
Maximum memory used (kb): 885284.
Average memory used (kb): N/A
Minor page faults: 164405
Major page faults: 0
Voluntary context switches: 4103