./iterations/neb0_image04_iter179_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 04:50:18
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 0.252 0.488- 6 1.64 5 1.64
2 0.542 0.499 0.414- 6 1.63 8 1.64
3 0.295 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 0.570- 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 1.49 3 1.64 4 1.65
8 0.560 0.661 0.398- 16 1.49 15 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 1.49
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 0.535- 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)
0.466378110 0.251712230 0.487985730
0.541672610 0.498908220 0.414260140
0.295457950 0.351132180 0.676999250
0.289057990 0.590175220 0.566915050
0.326293160 0.230049060 0.570455100
0.592384200 0.346322640 0.442676820
0.255351450 0.507325440 0.705565890
0.560428530 0.661167120 0.398381360
0.339305740 0.105951130 0.651771520
0.215039960 0.219110920 0.471123020
0.648192270 0.291220170 0.316600780
0.691701410 0.344404820 0.553454060
0.110827150 0.517372280 0.742071160
0.340937310 0.555334380 0.817733160
0.431373250 0.732461050 0.419339880
0.608674490 0.691512050 0.261008890
0.657423160 0.711471570 0.500135830
0.239587290 0.666887380 0.534580450
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)
0.46637811 0.25171223 0.48798573
0.54167261 0.49890822 0.41426014
0.29545795 0.35113218 0.67699925
0.28905799 0.59017522 0.56691505
0.32629316 0.23004906 0.57045510
0.59238420 0.34632264 0.44267682
0.25535145 0.50732544 0.70556589
0.56042853 0.66116712 0.39838136
0.33930574 0.10595113 0.65177152
0.21503996 0.21911092 0.47112302
0.64819227 0.29122017 0.31660078
0.69170141 0.34440482 0.55345406
0.11082715 0.51737228 0.74207116
0.34093731 0.55533438 0.81773316
0.43137325 0.73246105 0.41933988
0.60867449 0.69151205 0.26100889
0.65742316 0.71147157 0.50013583
0.23958729 0.66688738 0.53458045
position of ions in cartesian coordinates (Angst):
4.66378110 2.51712230 4.87985730
5.41672610 4.98908220 4.14260140
2.95457950 3.51132180 6.76999250
2.89057990 5.90175220 5.66915050
3.26293160 2.30049060 5.70455100
5.92384200 3.46322640 4.42676820
2.55351450 5.07325440 7.05565890
5.60428530 6.61167120 3.98381360
3.39305740 1.05951130 6.51771520
2.15039960 2.19110920 4.71123020
6.48192270 2.91220170 3.16600780
6.91701410 3.44404820 5.53454060
1.10827150 5.17372280 7.42071160
3.40937310 5.55334380 8.17733160
4.31373250 7.32461050 4.19339880
6.08674490 6.91512050 2.61008890
6.57423160 7.11471570 5.00135830
2.39587290 6.66887380 5.34580450
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1347
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 : 640
total energy-change (2. order) : 0.3634318E+03 (-0.1435668E+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 = 942.06249234
-Hartree energ DENC = -2735.36291173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91908275
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00262326
eigenvalues EBANDS = -275.91434391
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.43176069 eV
energy without entropy = 363.42913743 energy(sigma->0) = 363.43088627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3625304E+03 (-0.3496378E+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 = 942.06249234
-Hartree energ DENC = -2735.36291173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91908275
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00332039
eigenvalues EBANDS = -638.44543093
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.90137080 eV
energy without entropy = 0.89805041 energy(sigma->0) = 0.90026401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9687466E+02 (-0.9657650E+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 = 942.06249234
-Hartree energ DENC = -2735.36291173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91908275
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02414071
eigenvalues EBANDS = -735.34091502
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.97329297 eV
energy without entropy = -95.99743368 energy(sigma->0) = -95.98133987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4279063E+01 (-0.4268816E+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 = 942.06249234
-Hartree energ DENC = -2735.36291173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91908275
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02860744
eigenvalues EBANDS = -739.62444453
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25235575 eV
energy without entropy = -100.28096319 energy(sigma->0) = -100.26189156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8152942E-01 (-0.8149559E-01)
number of electron 50.0000050 magnetization
augmentation part 2.6865295 magnetization
Broyden mixing:
rms(total) = 0.22341E+01 rms(broyden)= 0.22331E+01
rms(prec ) = 0.27477E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.06249234
-Hartree energ DENC = -2735.36291173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91908275
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02842294
eigenvalues EBANDS = -739.70578945
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33388517 eV
energy without entropy = -100.36230811 energy(sigma->0) = -100.34335948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) : 0.8704584E+01 (-0.3101548E+01)
number of electron 50.0000044 magnetization
augmentation part 2.1226553 magnetization
Broyden mixing:
rms(total) = 0.11651E+01 rms(broyden)= 0.11647E+01
rms(prec ) = 0.13026E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1729
1.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.06249234
-Hartree energ DENC = -2839.60349361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.66297874
PAW double counting = 3116.41833978 -3054.85757989
entropy T*S EENTRO = 0.02557755
eigenvalues EBANDS = -631.97276761
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.62930150 eV
energy without entropy = -91.65487906 energy(sigma->0) = -91.63782735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8622865E+00 (-0.1782872E+00)
number of electron 50.0000044 magnetization
augmentation part 2.0387398 magnetization
Broyden mixing:
rms(total) = 0.48281E+00 rms(broyden)= 0.48274E+00
rms(prec ) = 0.59335E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2725
1.1300 1.4150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.06249234
-Hartree energ DENC = -2866.63603898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.77346862
PAW double counting = 4743.42141288 -4681.98542869
entropy T*S EENTRO = 0.02654767
eigenvalues EBANDS = -606.06462008
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76701505 eV
energy without entropy = -90.79356272 energy(sigma->0) = -90.77586427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4084214E+00 (-0.5662250E-01)
number of electron 50.0000043 magnetization
augmentation part 2.0593577 magnetization
Broyden mixing:
rms(total) = 0.16808E+00 rms(broyden)= 0.16804E+00
rms(prec ) = 0.23622E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4448
2.1533 1.0905 1.0905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.06249234
-Hartree energ DENC = -2882.89325757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.06416143
PAW double counting = 5482.35176604 -5420.93182861
entropy T*S EENTRO = 0.02520415
eigenvalues EBANDS = -590.67228261
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35859364 eV
energy without entropy = -90.38379779 energy(sigma->0) = -90.36699502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9209841E-01 (-0.1222206E-01)
number of electron 50.0000043 magnetization
augmentation part 2.0641085 magnetization
Broyden mixing:
rms(total) = 0.52152E-01 rms(broyden)= 0.52087E-01
rms(prec ) = 0.10275E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3421
2.2684 1.1276 1.1276 0.8447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.06249234
-Hartree energ DENC = -2898.07135616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00744507
PAW double counting = 5775.18366120 -5713.81486705
entropy T*S EENTRO = 0.02670219
eigenvalues EBANDS = -576.29572401
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26649523 eV
energy without entropy = -90.29319742 energy(sigma->0) = -90.27539596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1192883E-01 (-0.3406221E-02)
number of electron 50.0000043 magnetization
augmentation part 2.0576930 magnetization
Broyden mixing:
rms(total) = 0.36132E-01 rms(broyden)= 0.36120E-01
rms(prec ) = 0.72920E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3309
2.2331 1.4861 0.8827 1.0265 1.0265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.06249234
-Hartree energ DENC = -2903.99963363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27948648
PAW double counting = 5814.15031129 -5752.79562062
entropy T*S EENTRO = 0.02609931
eigenvalues EBANDS = -570.61285277
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25456640 eV
energy without entropy = -90.28066571 energy(sigma->0) = -90.26326617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2029648E-02 (-0.1436430E-02)
number of electron 50.0000042 magnetization
augmentation part 2.0554214 magnetization
Broyden mixing:
rms(total) = 0.30468E-01 rms(broyden)= 0.30401E-01
rms(prec ) = 0.59483E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3898
2.3306 2.3306 1.0580 1.0580 0.7808 0.7808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.06249234
-Hartree energ DENC = -2908.03964923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37933726
PAW double counting = 5791.60641223 -5730.23128984
entropy T*S EENTRO = 0.02477510
eigenvalues EBANDS = -566.69382510
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25659605 eV
energy without entropy = -90.28137115 energy(sigma->0) = -90.26485442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9472305E-03 (-0.4303749E-03)
number of electron 50.0000043 magnetization
augmentation part 2.0550007 magnetization
Broyden mixing:
rms(total) = 0.12442E-01 rms(broyden)= 0.12393E-01
rms(prec ) = 0.29759E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4383
2.5976 2.5976 1.1789 1.1789 0.9745 0.7704 0.7704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.06249234
-Hartree energ DENC = -2911.54438710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47713210
PAW double counting = 5778.53987090 -5717.15200965
entropy T*S EENTRO = 0.02559742
eigenvalues EBANDS = -563.30139048
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25754328 eV
energy without entropy = -90.28314070 energy(sigma->0) = -90.26607575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.4484219E-02 (-0.3890881E-03)
number of electron 50.0000043 magnetization
augmentation part 2.0571468 magnetization
Broyden mixing:
rms(total) = 0.10260E-01 rms(broyden)= 0.10256E-01
rms(prec ) = 0.20117E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4503
2.8903 2.5469 1.5108 1.1223 1.1223 0.9118 0.7489 0.7489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.06249234
-Hartree energ DENC = -2913.20450826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48125469
PAW double counting = 5759.06818988 -5697.66061958
entropy T*S EENTRO = 0.02512304
eigenvalues EBANDS = -561.66911081
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26202750 eV
energy without entropy = -90.28715054 energy(sigma->0) = -90.27040184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3199560E-02 (-0.6762713E-04)
number of electron 50.0000043 magnetization
augmentation part 2.0565031 magnetization
Broyden mixing:
rms(total) = 0.58356E-02 rms(broyden)= 0.58237E-02
rms(prec ) = 0.12133E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6934
4.5782 2.6210 2.1617 1.1368 1.1368 1.1795 0.9295 0.7483 0.7483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.06249234
-Hartree energ DENC = -2914.60169035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51295410
PAW double counting = 5758.32044197 -5696.91349220
entropy T*S EENTRO = 0.02548854
eigenvalues EBANDS = -560.30657264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26522706 eV
energy without entropy = -90.29071560 energy(sigma->0) = -90.27372324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.3682451E-02 (-0.9858904E-04)
number of electron 50.0000043 magnetization
augmentation part 2.0552549 magnetization
Broyden mixing:
rms(total) = 0.36255E-02 rms(broyden)= 0.36222E-02
rms(prec ) = 0.64127E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6649
4.9168 2.6387 2.2841 1.1360 1.1360 1.0472 1.0472 0.9504 0.7465 0.7465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.06249234
-Hartree energ DENC = -2915.51380747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51797590
PAW double counting = 5754.84913766 -5693.44278240
entropy T*S EENTRO = 0.02530957
eigenvalues EBANDS = -559.40238629
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26890951 eV
energy without entropy = -90.29421907 energy(sigma->0) = -90.27734603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1433673E-02 (-0.1714653E-04)
number of electron 50.0000043 magnetization
augmentation part 2.0556208 magnetization
Broyden mixing:
rms(total) = 0.23411E-02 rms(broyden)= 0.23379E-02
rms(prec ) = 0.45895E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7873
5.8296 2.7960 2.3841 1.6747 1.1786 1.1786 1.1018 1.1018 0.9119 0.7514
0.7514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.06249234
-Hartree energ DENC = -2915.61126206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51515048
PAW double counting = 5755.48478128 -5694.07716803
entropy T*S EENTRO = 0.02546109
eigenvalues EBANDS = -559.30494948
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27034318 eV
energy without entropy = -90.29580427 energy(sigma->0) = -90.27883021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.1684289E-02 (-0.3839815E-04)
number of electron 50.0000043 magnetization
augmentation part 2.0565101 magnetization
Broyden mixing:
rms(total) = 0.26141E-02 rms(broyden)= 0.26116E-02
rms(prec ) = 0.35629E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7148
5.9249 2.8133 2.4653 1.9043 1.0928 1.0928 0.7512 0.7512 0.9924 0.9924
0.8984 0.8984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.06249234
-Hartree energ DENC = -2915.54820881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50383377
PAW double counting = 5754.93279642 -5693.52423320
entropy T*S EENTRO = 0.02533004
eigenvalues EBANDS = -559.35918922
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27202747 eV
energy without entropy = -90.29735751 energy(sigma->0) = -90.28047081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2543871E-03 (-0.4734384E-05)
number of electron 50.0000043 magnetization
augmentation part 2.0561747 magnetization
Broyden mixing:
rms(total) = 0.14403E-02 rms(broyden)= 0.14400E-02
rms(prec ) = 0.19829E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8368
6.6999 3.3225 2.4086 2.4086 1.2390 1.2390 1.1870 1.1870 0.7529 0.7529
0.9972 0.8416 0.8416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.06249234
-Hartree energ DENC = -2915.61472255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50693744
PAW double counting = 5756.66015507 -5695.25279693
entropy T*S EENTRO = 0.02532920
eigenvalues EBANDS = -559.29482762
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27228186 eV
energy without entropy = -90.29761105 energy(sigma->0) = -90.28072492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 638
total energy-change (2. order) :-0.3152820E-03 (-0.1504088E-04)
number of electron 50.0000043 magnetization
augmentation part 2.0556985 magnetization
Broyden mixing:
rms(total) = 0.17263E-02 rms(broyden)= 0.17246E-02
rms(prec ) = 0.22904E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8001
6.9228 3.7056 2.5287 2.2802 1.3782 1.1038 1.1038 1.0689 1.0689 0.8868
0.7509 0.7509 0.8261 0.8261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.06249234
-Hartree energ DENC = -2915.62230681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50649233
PAW double counting = 5757.50827576 -5696.10145365
entropy T*S EENTRO = 0.02532147
eigenvalues EBANDS = -559.28656976
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27259714 eV
energy without entropy = -90.29791860 energy(sigma->0) = -90.28103763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.5644815E-04 (-0.1212876E-05)
number of electron 50.0000043 magnetization
augmentation part 2.0557147 magnetization
Broyden mixing:
rms(total) = 0.11466E-02 rms(broyden)= 0.11464E-02
rms(prec ) = 0.14830E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7954
7.1227 3.7115 2.4282 2.4282 1.5389 0.9946 0.9946 1.1636 1.1636 0.7519
0.7519 1.1969 1.0143 0.8946 0.7754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.06249234
-Hartree energ DENC = -2915.62229603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50697280
PAW double counting = 5757.77451832 -5696.36772453
entropy T*S EENTRO = 0.02534170
eigenvalues EBANDS = -559.28710937
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27265359 eV
energy without entropy = -90.29799528 energy(sigma->0) = -90.28110082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.7581965E-04 (-0.4557948E-05)
number of electron 50.0000043 magnetization
augmentation part 2.0558905 magnetization
Broyden mixing:
rms(total) = 0.51557E-03 rms(broyden)= 0.51381E-03
rms(prec ) = 0.68128E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8601
7.5429 4.4091 2.5560 2.5560 1.6949 1.6949 0.9890 0.9890 1.1166 1.1166
0.7519 0.7519 0.9748 0.9748 0.8503 0.7932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.06249234
-Hartree energ DENC = -2915.59505537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50586211
PAW double counting = 5756.83761002 -5695.43060236
entropy T*S EENTRO = 0.02533569
eigenvalues EBANDS = -559.31352303
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27272941 eV
energy without entropy = -90.29806509 energy(sigma->0) = -90.28117463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.3818212E-04 (-0.4915692E-06)
number of electron 50.0000043 magnetization
augmentation part 2.0559237 magnetization
Broyden mixing:
rms(total) = 0.46624E-03 rms(broyden)= 0.46616E-03
rms(prec ) = 0.59467E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8350
7.6903 4.4749 2.6288 2.4475 2.1154 0.9138 0.9138 1.1664 1.1664 1.3269
0.7519 0.7519 1.0939 1.0939 0.9432 0.9432 0.7736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.06249234
-Hartree energ DENC = -2915.58795368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50556608
PAW double counting = 5756.48496278 -5695.07792997
entropy T*S EENTRO = 0.02534205
eigenvalues EBANDS = -559.32039838
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27276759 eV
energy without entropy = -90.29810964 energy(sigma->0) = -90.28121494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.1263295E-04 (-0.1798486E-06)
number of electron 50.0000043 magnetization
augmentation part 2.0559692 magnetization
Broyden mixing:
rms(total) = 0.48061E-03 rms(broyden)= 0.48058E-03
rms(prec ) = 0.61923E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8835
7.7859 4.8992 3.0271 2.4148 2.2079 1.5847 1.5847 0.9978 0.9978 1.1638
1.1638 0.7518 0.7518 0.9798 0.9798 0.9234 0.9234 0.7648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.06249234
-Hartree energ DENC = -2915.58456410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50547124
PAW double counting = 5756.41847479 -5695.01134698
entropy T*S EENTRO = 0.02534514
eigenvalues EBANDS = -559.32380384
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27278022 eV
energy without entropy = -90.29812536 energy(sigma->0) = -90.28122860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.6259900E-05 (-0.2263174E-06)
number of electron 50.0000043 magnetization
augmentation part 2.0559692 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.06249234
-Hartree energ DENC = -2915.59056865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50574782
PAW double counting = 5756.62500737 -5695.21794125
entropy T*S EENTRO = 0.02534282
eigenvalues EBANDS = -559.31801812
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27278648 eV
energy without entropy = -90.29812930 energy(sigma->0) = -90.28123409
--------------------------------------------------------------------------------------------------------
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 -79.6524 2 -79.5896 3 -79.5822 4 -79.5588 5 -93.0800
6 -93.0633 7 -92.9245 8 -92.6061 9 -39.5764 10 -39.5916
11 -39.6260 12 -39.6243 13 -39.4820 14 -39.3982 15 -39.5395
16 -39.5713 17 -39.5619 18 -43.9888
E-fermi : -5.6921 XC(G=0): -2.6561 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1723 2.00000
2 -23.9203 2.00000
3 -23.5833 2.00000
4 -23.2762 2.00000
5 -14.0978 2.00000
6 -13.4235 2.00000
7 -12.5871 2.00000
8 -11.5334 2.00000
9 -10.4221 2.00000
10 -9.8336 2.00000
11 -9.3324 2.00000
12 -9.2724 2.00000
13 -8.8193 2.00000
14 -8.7123 2.00000
15 -8.3652 2.00000
16 -8.0610 2.00000
17 -7.8123 2.00000
18 -7.2486 2.00000
19 -7.1880 2.00000
20 -7.0317 2.00000
21 -6.7052 2.00000
22 -6.3414 2.00004
23 -6.1778 2.00317
24 -5.8899 2.04790
25 -5.8400 1.94584
26 -0.0588 0.00000
27 0.2153 0.00000
28 0.5117 0.00000
29 0.6572 0.00000
30 0.9429 0.00000
31 1.1802 0.00000
32 1.3981 0.00000
33 1.5236 0.00000
34 1.5962 0.00000
35 1.7925 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1728 2.00000
2 -23.9208 2.00000
3 -23.5837 2.00000
4 -23.2768 2.00000
5 -14.0980 2.00000
6 -13.4238 2.00000
7 -12.5874 2.00000
8 -11.5343 2.00000
9 -10.4210 2.00000
10 -9.8343 2.00000
11 -9.3357 2.00000
12 -9.2722 2.00000
13 -8.8188 2.00000
14 -8.7117 2.00000
15 -8.3656 2.00000
16 -8.0621 2.00000
17 -7.8131 2.00000
18 -7.2486 2.00000
19 -7.1886 2.00000
20 -7.0337 2.00000
21 -6.7058 2.00000
22 -6.3436 2.00004
23 -6.1788 2.00310
24 -5.8854 2.04264
25 -5.8464 1.96474
26 0.1334 0.00000
27 0.2724 0.00000
28 0.4933 0.00000
29 0.5797 0.00000
30 0.8850 0.00000
31 1.0209 0.00000
32 1.3226 0.00000
33 1.4118 0.00000
34 1.6152 0.00000
35 1.7155 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1727 2.00000
2 -23.9207 2.00000
3 -23.5838 2.00000
4 -23.2769 2.00000
5 -14.0975 2.00000
6 -13.4237 2.00000
7 -12.5889 2.00000
8 -11.5342 2.00000
9 -10.4174 2.00000
10 -9.8364 2.00000
11 -9.3352 2.00000
12 -9.2759 2.00000
13 -8.8192 2.00000
14 -8.7069 2.00000
15 -8.3669 2.00000
16 -8.0633 2.00000
17 -7.8164 2.00000
18 -7.2461 2.00000
19 -7.1894 2.00000
20 -7.0332 2.00000
21 -6.7051 2.00000
22 -6.3374 2.00005
23 -6.1828 2.00284
24 -5.8911 2.04918
25 -5.8370 1.93636
26 0.0066 0.00000
27 0.2787 0.00000
28 0.4933 0.00000
29 0.6775 0.00000
30 0.9092 0.00000
31 1.0540 0.00000
32 1.1589 0.00000
33 1.5698 0.00000
34 1.6908 0.00000
35 1.7774 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1728 2.00000
2 -23.9207 2.00000
3 -23.5837 2.00000
4 -23.2768 2.00000
5 -14.0980 2.00000
6 -13.4237 2.00000
7 -12.5875 2.00000
8 -11.5342 2.00000
9 -10.4221 2.00000
10 -9.8342 2.00000
11 -9.3327 2.00000
12 -9.2732 2.00000
13 -8.8194 2.00000
14 -8.7127 2.00000
15 -8.3653 2.00000
16 -8.0628 2.00000
17 -7.8126 2.00000
18 -7.2491 2.00000
19 -7.1887 2.00000
20 -7.0327 2.00000
21 -6.7060 2.00000
22 -6.3417 2.00004
23 -6.1788 2.00310
24 -5.8900 2.04804
25 -5.8416 1.95081
26 -0.0014 0.00000
27 0.2385 0.00000
28 0.5638 0.00000
29 0.6988 0.00000
30 0.7388 0.00000
31 1.2500 0.00000
32 1.3245 0.00000
33 1.4570 0.00000
34 1.5970 0.00000
35 1.6966 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1726 2.00000
2 -23.9208 2.00000
3 -23.5837 2.00000
4 -23.2769 2.00000
5 -14.0975 2.00000
6 -13.4237 2.00000
7 -12.5889 2.00000
8 -11.5343 2.00000
9 -10.4159 2.00000
10 -9.8367 2.00000
11 -9.3380 2.00000
12 -9.2753 2.00000
13 -8.8183 2.00000
14 -8.7056 2.00000
15 -8.3668 2.00000
16 -8.0637 2.00000
17 -7.8167 2.00000
18 -7.2454 2.00000
19 -7.1893 2.00000
20 -7.0345 2.00000
21 -6.7051 2.00000
22 -6.3391 2.00005
23 -6.1829 2.00283
24 -5.8860 2.04332
25 -5.8423 1.95285
26 0.1912 0.00000
27 0.3294 0.00000
28 0.5190 0.00000
29 0.5996 0.00000
30 0.8226 0.00000
31 1.0435 0.00000
32 1.2002 0.00000
33 1.3857 0.00000
34 1.4451 0.00000
35 1.7071 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1727 2.00000
2 -23.9207 2.00000
3 -23.5837 2.00000
4 -23.2769 2.00000
5 -14.0975 2.00000
6 -13.4237 2.00000
7 -12.5889 2.00000
8 -11.5341 2.00000
9 -10.4170 2.00000
10 -9.8366 2.00000
11 -9.3351 2.00000
12 -9.2763 2.00000
13 -8.8188 2.00000
14 -8.7068 2.00000
15 -8.3664 2.00000
16 -8.0643 2.00000
17 -7.8162 2.00000
18 -7.2458 2.00000
19 -7.1890 2.00000
20 -7.0333 2.00000
21 -6.7049 2.00000
22 -6.3371 2.00005
23 -6.1833 2.00281
24 -5.8906 2.04863
25 -5.8381 1.93979
26 0.0262 0.00000
27 0.3141 0.00000
28 0.5510 0.00000
29 0.6868 0.00000
30 0.8843 0.00000
31 0.9910 0.00000
32 1.3130 0.00000
33 1.4603 0.00000
34 1.5312 0.00000
35 1.6392 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1728 2.00000
2 -23.9208 2.00000
3 -23.5835 2.00000
4 -23.2769 2.00000
5 -14.0980 2.00000
6 -13.4238 2.00000
7 -12.5875 2.00000
8 -11.5343 2.00000
9 -10.4205 2.00000
10 -9.8346 2.00000
11 -9.3357 2.00000
12 -9.2725 2.00000
13 -8.8184 2.00000
14 -8.7114 2.00000
15 -8.3653 2.00000
16 -8.0632 2.00000
17 -7.8129 2.00000
18 -7.2481 2.00000
19 -7.1885 2.00000
20 -7.0340 2.00000
21 -6.7057 2.00000
22 -6.3432 2.00004
23 -6.1790 2.00309
24 -5.8847 2.04169
25 -5.8474 1.96761
26 0.1272 0.00000
27 0.3100 0.00000
28 0.5540 0.00000
29 0.7003 0.00000
30 0.8995 0.00000
31 0.9873 0.00000
32 1.2354 0.00000
33 1.3611 0.00000
34 1.5127 0.00000
35 1.6252 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1723 2.00000
2 -23.9204 2.00000
3 -23.5833 2.00000
4 -23.2765 2.00000
5 -14.0974 2.00000
6 -13.4235 2.00000
7 -12.5887 2.00000
8 -11.5339 2.00000
9 -10.4154 2.00000
10 -9.8367 2.00000
11 -9.3376 2.00000
12 -9.2753 2.00000
13 -8.8175 2.00000
14 -8.7052 2.00000
15 -8.3660 2.00000
16 -8.0644 2.00000
17 -7.8161 2.00000
18 -7.2444 2.00000
19 -7.1883 2.00000
20 -7.0340 2.00000
21 -6.7041 2.00000
22 -6.3381 2.00005
23 -6.1830 2.00283
24 -5.8849 2.04196
25 -5.8428 1.95450
26 0.1760 0.00000
27 0.3572 0.00000
28 0.5720 0.00000
29 0.6307 0.00000
30 0.8926 0.00000
31 1.1046 0.00000
32 1.1923 0.00000
33 1.3408 0.00000
34 1.4731 0.00000
35 1.6187 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
13.675 -16.756 -0.035 -0.018 0.007 0.044 0.022 -0.009
-16.756 20.560 0.045 0.023 -0.009 -0.057 -0.029 0.011
-0.035 0.045 -10.246 0.020 -0.050 12.656 -0.027 0.067
-0.018 0.023 0.020 -10.241 0.060 -0.027 12.649 -0.080
0.007 -0.009 -0.050 0.060 -10.333 0.067 -0.080 12.772
0.044 -0.057 12.656 -0.027 0.067 -15.551 0.036 -0.090
0.022 -0.029 -0.027 12.649 -0.080 0.036 -15.541 0.108
-0.009 0.011 0.067 -0.080 12.772 -0.090 0.108 -15.707
total augmentation occupancy for first ion, spin component: 1
3.019 0.578 0.123 0.062 -0.023 0.049 0.025 -0.009
0.578 0.140 0.114 0.057 -0.022 0.022 0.012 -0.004
0.123 0.114 2.284 -0.043 0.104 0.289 -0.028 0.069
0.062 0.057 -0.043 2.285 -0.117 -0.028 0.283 -0.082
-0.023 -0.022 0.104 -0.117 2.462 0.069 -0.082 0.408
0.049 0.022 0.289 -0.028 0.069 0.041 -0.008 0.020
0.025 0.012 -0.028 0.283 -0.082 -0.008 0.041 -0.023
-0.009 -0.004 0.069 -0.082 0.408 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 141.72768 1065.66567 -265.33298 -35.68501 -153.19266 -625.48902
Hartree 895.28388 1465.30838 555.01487 -16.65985 -90.10186 -456.56582
E(xc) -204.38939 -203.46928 -204.53822 -0.09006 -0.22324 -0.34590
Local -1624.73860 -3075.58946 -882.47699 43.54569 232.83373 1072.09473
n-local 15.33664 15.59129 16.82904 -0.68730 -0.11092 0.40569
augment 7.92929 6.25327 8.00121 0.66837 0.56178 0.24416
Kinetic 758.72608 715.99658 761.83371 9.12117 10.10131 9.19378
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5913696 -2.7104833 -3.1363229 0.2130038 -0.1318564 -0.4623802
in kB -4.1518337 -4.3426749 -5.0249454 0.3412698 -0.2112573 -0.7408151
external PRESSURE = -4.5064846 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
-----------------------------------------------------------------------------------------------
-.482E+02 0.171E+03 0.628E+02 0.510E+02 -.186E+03 -.701E+02 -.281E+01 0.144E+02 0.727E+01 0.378E-04 -.106E-02 -.189E-03
-.516E+02 -.539E+02 0.938E+02 0.374E+02 0.520E+02 -.964E+02 0.143E+02 0.181E+01 0.256E+01 0.965E-03 0.478E-03 -.980E-04
0.684E+02 0.829E+02 -.163E+03 -.663E+02 -.903E+02 0.178E+03 -.206E+01 0.723E+01 -.154E+02 -.311E-03 -.183E-03 -.141E-03
0.552E+02 -.128E+03 0.459E+02 -.272E+02 0.112E+03 -.600E+02 -.280E+02 0.162E+02 0.141E+02 -.459E-03 0.388E-03 0.413E-03
0.931E+02 0.150E+03 0.378E+01 -.953E+02 -.153E+03 -.391E+01 0.220E+01 0.289E+01 0.226E+00 0.271E-03 -.762E-03 -.602E-03
-.162E+03 0.658E+02 0.404E+02 0.166E+03 -.667E+02 -.407E+02 -.378E+01 0.836E+00 0.310E+00 0.211E-03 -.118E-02 0.139E-03
0.843E+02 -.708E+02 -.153E+03 -.857E+02 0.728E+02 0.155E+03 0.133E+01 -.189E+01 -.230E+01 -.322E-03 0.505E-03 0.412E-03
-.532E+02 -.146E+03 0.485E+02 0.538E+02 0.149E+03 -.490E+02 -.718E+00 -.371E+01 0.591E+00 0.161E-03 0.107E-02 -.122E-03
0.407E+01 0.444E+02 -.253E+02 -.378E+01 -.470E+02 0.270E+02 -.282E+00 0.262E+01 -.175E+01 0.796E-05 -.552E-04 -.737E-04
0.411E+02 0.195E+02 0.299E+02 -.434E+02 -.197E+02 -.319E+02 0.231E+01 0.228E+00 0.208E+01 0.358E-04 -.734E-04 -.708E-05
-.291E+02 0.221E+02 0.409E+02 0.303E+02 -.234E+02 -.437E+02 -.119E+01 0.117E+01 0.272E+01 0.154E-04 -.118E-03 0.211E-04
-.438E+02 0.792E+01 -.281E+02 0.460E+02 -.792E+01 0.305E+02 -.209E+01 0.602E-01 -.236E+01 0.256E-04 -.873E-04 -.193E-04
0.458E+02 -.885E+01 -.234E+02 -.488E+02 0.904E+01 0.241E+02 0.301E+01 -.195E+00 -.779E+00 -.189E-04 0.179E-04 0.250E-04
-.150E+02 -.205E+02 -.457E+02 0.168E+02 0.215E+02 0.480E+02 -.182E+01 -.102E+01 -.238E+01 -.297E-04 0.556E-04 0.282E-04
0.176E+02 -.363E+02 0.106E+02 -.203E+02 0.378E+02 -.103E+02 0.268E+01 -.147E+01 -.479E+00 0.671E-04 0.114E-03 -.174E-04
-.172E+02 -.198E+02 0.389E+02 0.183E+02 0.204E+02 -.418E+02 -.988E+00 -.644E+00 0.289E+01 -.108E-04 0.892E-04 0.456E-04
-.316E+02 -.260E+02 -.198E+02 0.337E+02 0.270E+02 0.219E+02 -.198E+01 -.105E+01 -.211E+01 -.450E-04 0.669E-04 -.591E-04
0.579E+02 -.851E+02 0.341E+02 -.621E+02 0.916E+02 -.369E+02 0.410E+01 -.663E+01 0.300E+01 -.117E-03 0.230E-03 -.329E-04
-----------------------------------------------------------------------------------------------
0.158E+02 -.309E+02 -.814E+01 -.128E-12 0.426E-13 0.711E-14 -.158E+02 0.309E+02 0.816E+01 0.484E-03 -.508E-03 -.279E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66378 2.51712 4.87986 -0.048096 0.018077 -0.012292
5.41673 4.98908 4.14260 0.047635 -0.097331 -0.018929
2.95458 3.51132 6.76999 0.060106 -0.158315 -0.067680
2.89058 5.90175 5.66915 -0.053884 0.027100 -0.009150
3.26293 2.30049 5.70455 -0.069424 0.004945 0.092891
5.92384 3.46323 4.42677 -0.122965 0.022024 0.016574
2.55351 5.07325 7.05566 -0.106304 0.131610 0.067576
5.60429 6.61167 3.98381 -0.073386 0.184876 0.107037
3.39306 1.05951 6.51772 0.006492 0.000247 -0.069314
2.15040 2.19111 4.71123 0.065237 0.027807 0.054820
6.48192 2.91220 3.16601 0.024127 -0.074080 -0.016520
6.91701 3.44405 5.53454 0.084492 0.061522 0.007304
1.10827 5.17372 7.42071 0.024310 -0.007644 -0.050044
3.40937 5.55334 8.17733 -0.009576 -0.031397 -0.046568
4.31373 7.32461 4.19340 0.060681 -0.017437 -0.116796
6.08674 6.91512 2.61009 0.109213 0.005095 -0.080821
6.57423 7.11472 5.00136 0.068482 -0.010787 -0.028056
2.39587 6.66887 5.34580 -0.067139 -0.086311 0.169970
-----------------------------------------------------------------------------------
total drift: 0.013289 -0.002860 0.014600
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2727864810 eV
energy without entropy= -90.2981293003 energy(sigma->0) = -90.28123409
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.979 0.005 4.218
2 1.231 2.984 0.004 4.220
3 1.234 2.980 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 0.960 0.314 1.943
7 0.672 0.961 0.304 1.937
8 0.686 0.980 0.207 1.873
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 0.153
14 0.152 0.001 0.000 0.153
15 0.152 0.001 0.000 0.152
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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): 162.587
User time (sec): 161.347
System time (sec): 1.240
Elapsed time (sec): 162.784
Maximum memory used (kb): 888576.
Average memory used (kb): N/A
Minor page faults: 116964
Major page faults: 0
Voluntary context switches: 3602