./iterations/neb0_image04_iter288_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 09:56:50
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 0.469 0.260 0.491- 6 1.63 5 1.64
2 0.565 0.505 0.439- 6 1.63 8 1.65
3 0.280 0.354 0.666- 5 1.64 7 1.64
4 0.203 0.576 0.550- 18 0.96 7 1.65
5 0.326 0.232 0.567- 9 1.49 10 1.50 3 1.64 1 1.64
6 0.602 0.346 0.450- 11 1.49 12 1.50 2 1.63 1 1.63
7 0.232 0.507 0.697- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.590 0.664 0.405- 16 1.49 15 1.50 17 1.50 2 1.65
9 0.344 0.111 0.652- 5 1.49
10 0.225 0.211 0.458- 5 1.50
11 0.651 0.298 0.318- 6 1.49
12 0.705 0.327 0.558- 6 1.50
13 0.109 0.500 0.781- 7 1.49
14 0.342 0.577 0.769- 7 1.49
15 0.473 0.744 0.454- 8 1.50
16 0.605 0.683 0.258- 8 1.49
17 0.714 0.711 0.476- 8 1.50
18 0.174 0.667 0.542- 4 0.96
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)
0.469474310 0.260100890 0.491243780
0.564692140 0.504665900 0.438509420
0.280274510 0.353662610 0.666146590
0.203442210 0.575806980 0.549511620
0.326298860 0.231904820 0.566602170
0.602262980 0.346231530 0.450443450
0.231783210 0.507331050 0.697239560
0.589939440 0.664483760 0.405106830
0.344183200 0.111017060 0.652444050
0.224851410 0.210608190 0.458319410
0.651453490 0.297649000 0.318021460
0.704896700 0.327177810 0.557945880
0.109161980 0.499944270 0.781171480
0.342021440 0.577204090 0.768847460
0.472609010 0.743533910 0.454024200
0.604944220 0.682780600 0.257549580
0.713609820 0.711071180 0.475901730
0.174186990 0.667344080 0.542029700
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)
0.46947431 0.26010089 0.49124378
0.56469214 0.50466590 0.43850942
0.28027451 0.35366261 0.66614659
0.20344221 0.57580698 0.54951162
0.32629886 0.23190482 0.56660217
0.60226298 0.34623153 0.45044345
0.23178321 0.50733105 0.69723956
0.58993944 0.66448376 0.40510683
0.34418320 0.11101706 0.65244405
0.22485141 0.21060819 0.45831941
0.65145349 0.29764900 0.31802146
0.70489670 0.32717781 0.55794588
0.10916198 0.49994427 0.78117148
0.34202144 0.57720409 0.76884746
0.47260901 0.74353391 0.45402420
0.60494422 0.68278060 0.25754958
0.71360982 0.71107118 0.47590173
0.17418699 0.66734408 0.54202970
position of ions in cartesian coordinates (Angst):
4.69474310 2.60100890 4.91243780
5.64692140 5.04665900 4.38509420
2.80274510 3.53662610 6.66146590
2.03442210 5.75806980 5.49511620
3.26298860 2.31904820 5.66602170
6.02262980 3.46231530 4.50443450
2.31783210 5.07331050 6.97239560
5.89939440 6.64483760 4.05106830
3.44183200 1.11017060 6.52444050
2.24851410 2.10608190 4.58319410
6.51453490 2.97649000 3.18021460
7.04896700 3.27177810 5.57945880
1.09161980 4.99944270 7.81171480
3.42021440 5.77204090 7.68847460
4.72609010 7.43533910 4.54024200
6.04944220 6.82780600 2.57549580
7.13609820 7.11071180 4.75901730
1.74186990 6.67344080 5.42029700
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1335
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3651494E+03 (-0.1430291E+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 = 844.85109325
-Hartree energ DENC = -2639.51147702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.72025793
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00363561
eigenvalues EBANDS = -272.63891421
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.14941355 eV
energy without entropy = 365.14577794 energy(sigma->0) = 365.14820168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3650193E+03 (-0.3543105E+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 = 844.85109325
-Hartree energ DENC = -2639.51147702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.72025793
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00331508
eigenvalues EBANDS = -637.65793551
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.13007172 eV
energy without entropy = 0.12675664 energy(sigma->0) = 0.12896669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9615201E+02 (-0.9585693E+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 = 844.85109325
-Hartree energ DENC = -2639.51147702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.72025793
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01878822
eigenvalues EBANDS = -733.82542061
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.02194024 eV
energy without entropy = -96.04072846 energy(sigma->0) = -96.02820298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4306229E+01 (-0.4298555E+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 = 844.85109325
-Hartree energ DENC = -2639.51147702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.72025793
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02454069
eigenvalues EBANDS = -738.13740208
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32816923 eV
energy without entropy = -100.35270993 energy(sigma->0) = -100.33634946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8478154E-01 (-0.8475627E-01)
number of electron 50.0000026 magnetization
augmentation part 2.6903825 magnetization
Broyden mixing:
rms(total) = 0.22292E+01 rms(broyden)= 0.22281E+01
rms(prec ) = 0.27441E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.85109325
-Hartree energ DENC = -2639.51147702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.72025793
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02417248
eigenvalues EBANDS = -738.22181540
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.41295077 eV
energy without entropy = -100.43712325 energy(sigma->0) = -100.42100827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8748511E+01 (-0.3166313E+01)
number of electron 50.0000022 magnetization
augmentation part 2.1266004 magnetization
Broyden mixing:
rms(total) = 0.11671E+01 rms(broyden)= 0.11667E+01
rms(prec ) = 0.13028E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1649
1.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.85109325
-Hartree energ DENC = -2744.04693038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.51021520
PAW double counting = 3106.36099304 -3044.79652216
entropy T*S EENTRO = 0.02468686
eigenvalues EBANDS = -630.20312689
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66443988 eV
energy without entropy = -91.68912675 energy(sigma->0) = -91.67266884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8318092E+00 (-0.1828106E+00)
number of electron 50.0000021 magnetization
augmentation part 2.0394049 magnetization
Broyden mixing:
rms(total) = 0.48393E+00 rms(broyden)= 0.48384E+00
rms(prec ) = 0.59451E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2542
1.1357 1.3727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.85109325
-Hartree energ DENC = -2770.67682159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.61191006
PAW double counting = 4725.24820904 -4663.80587433
entropy T*S EENTRO = 0.02666109
eigenvalues EBANDS = -604.72295939
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83263068 eV
energy without entropy = -90.85929177 energy(sigma->0) = -90.84151771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4025984E+00 (-0.5394757E-01)
number of electron 50.0000022 magnetization
augmentation part 2.0585335 magnetization
Broyden mixing:
rms(total) = 0.17962E+00 rms(broyden)= 0.17958E+00
rms(prec ) = 0.24768E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4255
2.1209 1.0778 1.0778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.85109325
-Hartree energ DENC = -2786.15299645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.86467638
PAW double counting = 5423.97757854 -5362.54325931
entropy T*S EENTRO = 0.02479849
eigenvalues EBANDS = -590.08707433
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43003224 eV
energy without entropy = -90.45483073 energy(sigma->0) = -90.43829840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9140810E-01 (-0.1397990E-01)
number of electron 50.0000021 magnetization
augmentation part 2.0673044 magnetization
Broyden mixing:
rms(total) = 0.56395E-01 rms(broyden)= 0.56316E-01
rms(prec ) = 0.10768E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3296
2.2703 1.1236 1.1236 0.8011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.85109325
-Hartree energ DENC = -2800.54939100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.79411041
PAW double counting = 5721.95064085 -5660.56425944
entropy T*S EENTRO = 0.02545403
eigenvalues EBANDS = -576.48142344
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33862414 eV
energy without entropy = -90.36407817 energy(sigma->0) = -90.34710882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1464812E-01 (-0.4077803E-02)
number of electron 50.0000021 magnetization
augmentation part 2.0596378 magnetization
Broyden mixing:
rms(total) = 0.39306E-01 rms(broyden)= 0.39285E-01
rms(prec ) = 0.76681E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3078
2.2306 1.3977 0.9045 1.0031 1.0031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.85109325
-Hartree energ DENC = -2806.99537328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.11008799
PAW double counting = 5773.67148701 -5712.30596857
entropy T*S EENTRO = 0.02605892
eigenvalues EBANDS = -570.31651252
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32397602 eV
energy without entropy = -90.35003494 energy(sigma->0) = -90.33266233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.3169394E-02 (-0.1745632E-02)
number of electron 50.0000022 magnetization
augmentation part 2.0551775 magnetization
Broyden mixing:
rms(total) = 0.42670E-01 rms(broyden)= 0.42544E-01
rms(prec ) = 0.75933E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3518
2.2756 2.2756 1.0534 1.0534 0.7264 0.7264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.85109325
-Hartree energ DENC = -2810.67447502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19996984
PAW double counting = 5746.26264033 -5684.87615915
entropy T*S EENTRO = 0.02466201
eigenvalues EBANDS = -566.75002787
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32714541 eV
energy without entropy = -90.35180743 energy(sigma->0) = -90.33536609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1136411E-02 (-0.6433354E-03)
number of electron 50.0000021 magnetization
augmentation part 2.0557018 magnetization
Broyden mixing:
rms(total) = 0.13794E-01 rms(broyden)= 0.13681E-01
rms(prec ) = 0.31929E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3923
2.5280 2.5280 1.1564 1.1564 0.9390 0.7192 0.7192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.85109325
-Hartree energ DENC = -2814.03935662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29918547
PAW double counting = 5732.47751086 -5671.07837571
entropy T*S EENTRO = 0.02506135
eigenvalues EBANDS = -563.49627880
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32600900 eV
energy without entropy = -90.35107036 energy(sigma->0) = -90.33436279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.4109670E-02 (-0.4466678E-03)
number of electron 50.0000021 magnetization
augmentation part 2.0572537 magnetization
Broyden mixing:
rms(total) = 0.10942E-01 rms(broyden)= 0.10937E-01
rms(prec ) = 0.22767E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4061
2.7748 2.5745 1.3856 1.1350 1.1350 0.8550 0.6946 0.6946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.85109325
-Hartree energ DENC = -2815.70453202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31277665
PAW double counting = 5715.93971387 -5654.52161347
entropy T*S EENTRO = 0.02455735
eigenvalues EBANDS = -561.86726550
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33011867 eV
energy without entropy = -90.35467603 energy(sigma->0) = -90.33830446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3008130E-02 (-0.9923899E-04)
number of electron 50.0000021 magnetization
augmentation part 2.0577292 magnetization
Broyden mixing:
rms(total) = 0.81827E-02 rms(broyden)= 0.81557E-02
rms(prec ) = 0.15145E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5584
3.8222 2.5358 1.8639 1.1546 1.1546 1.1913 0.9114 0.6960 0.6960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.85109325
-Hartree energ DENC = -2817.06238550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33576764
PAW double counting = 5707.40055987 -5645.97983183
entropy T*S EENTRO = 0.02505868
eigenvalues EBANDS = -560.53854010
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33312680 eV
energy without entropy = -90.35818548 energy(sigma->0) = -90.34147970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) :-0.3825562E-02 (-0.1144818E-03)
number of electron 50.0000021 magnetization
augmentation part 2.0562253 magnetization
Broyden mixing:
rms(total) = 0.50909E-02 rms(broyden)= 0.50789E-02
rms(prec ) = 0.93252E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6167
4.7462 2.5919 2.2280 1.1261 1.1261 1.0329 1.0329 0.8811 0.7010 0.7010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.85109325
-Hartree energ DENC = -2818.11822153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34621652
PAW double counting = 5703.39262771 -5641.97378111
entropy T*S EENTRO = 0.02466340
eigenvalues EBANDS = -559.49470180
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33695236 eV
energy without entropy = -90.36161576 energy(sigma->0) = -90.34517350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1212617E-02 (-0.2615255E-04)
number of electron 50.0000021 magnetization
augmentation part 2.0564232 magnetization
Broyden mixing:
rms(total) = 0.30908E-02 rms(broyden)= 0.30798E-02
rms(prec ) = 0.54107E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6517
5.1808 2.6958 2.2707 1.2458 1.2458 1.1547 1.1547 0.9744 0.8395 0.7032
0.7032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.85109325
-Hartree energ DENC = -2818.32461723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34592778
PAW double counting = 5704.29864941 -5642.87922824
entropy T*S EENTRO = 0.02491411
eigenvalues EBANDS = -559.29005526
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33816498 eV
energy without entropy = -90.36307909 energy(sigma->0) = -90.34646968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 705
total energy-change (2. order) :-0.1553228E-02 (-0.5386124E-04)
number of electron 50.0000021 magnetization
augmentation part 2.0571344 magnetization
Broyden mixing:
rms(total) = 0.32614E-02 rms(broyden)= 0.32589E-02
rms(prec ) = 0.46900E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6638
5.7197 2.7105 2.4276 1.6407 1.1011 1.1011 0.7038 0.7038 1.0482 1.0482
0.8807 0.8807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.85109325
-Hartree energ DENC = -2818.33545139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33819852
PAW double counting = 5703.61204655 -5642.19212229
entropy T*S EENTRO = 0.02488223
eigenvalues EBANDS = -559.27351627
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33971821 eV
energy without entropy = -90.36460044 energy(sigma->0) = -90.34801229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.6688920E-03 (-0.9208704E-05)
number of electron 50.0000021 magnetization
augmentation part 2.0570299 magnetization
Broyden mixing:
rms(total) = 0.21750E-02 rms(broyden)= 0.21749E-02
rms(prec ) = 0.30154E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7480
6.4682 3.1935 2.5213 2.1031 1.0453 1.0453 1.1384 1.1384 0.7022 0.7022
0.9445 0.9445 0.7768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.85109325
-Hartree energ DENC = -2818.38309412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33824534
PAW double counting = 5705.73569937 -5644.31652665
entropy T*S EENTRO = 0.02487187
eigenvalues EBANDS = -559.22582736
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34038710 eV
energy without entropy = -90.36525897 energy(sigma->0) = -90.34867772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 716
total energy-change (2. order) :-0.3426993E-03 (-0.1504323E-04)
number of electron 50.0000021 magnetization
augmentation part 2.0568561 magnetization
Broyden mixing:
rms(total) = 0.10824E-02 rms(broyden)= 0.10797E-02
rms(prec ) = 0.15351E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7487
6.6962 3.3425 2.4997 2.0743 1.4543 0.9644 0.9644 1.1396 1.1396 0.9855
0.9855 0.8302 0.7031 0.7031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.85109325
-Hartree energ DENC = -2818.38486441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33680184
PAW double counting = 5706.94483215 -5645.52565907
entropy T*S EENTRO = 0.02486708
eigenvalues EBANDS = -559.22295183
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34072980 eV
energy without entropy = -90.36559688 energy(sigma->0) = -90.34901883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 530
total energy-change (2. order) :-0.1914127E-03 (-0.2885616E-05)
number of electron 50.0000021 magnetization
augmentation part 2.0567395 magnetization
Broyden mixing:
rms(total) = 0.44490E-03 rms(broyden)= 0.44345E-03
rms(prec ) = 0.67222E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7869
7.2426 3.8206 2.4653 2.3787 0.9976 0.9976 1.3843 1.1271 1.1271 0.7030
0.7030 1.1706 0.9212 0.9212 0.8428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.85109325
-Hartree energ DENC = -2818.37451812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33672417
PAW double counting = 5706.73517376 -5645.31603416
entropy T*S EENTRO = 0.02484483
eigenvalues EBANDS = -559.23335613
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34092121 eV
energy without entropy = -90.36576604 energy(sigma->0) = -90.34920282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 538
total energy-change (2. order) :-0.6669625E-04 (-0.1780731E-05)
number of electron 50.0000021 magnetization
augmentation part 2.0568096 magnetization
Broyden mixing:
rms(total) = 0.61118E-03 rms(broyden)= 0.61076E-03
rms(prec ) = 0.83284E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7782
7.3737 4.0415 2.4437 2.4204 1.4328 1.2356 1.2356 1.1562 1.1562 0.9536
0.9536 0.7029 0.7029 0.8195 0.9113 0.9113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.85109325
-Hartree energ DENC = -2818.36403991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33598187
PAW double counting = 5706.38427331 -5644.96495514
entropy T*S EENTRO = 0.02483872
eigenvalues EBANDS = -559.24333121
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34098791 eV
energy without entropy = -90.36582663 energy(sigma->0) = -90.34926748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3441356E-04 (-0.5679092E-06)
number of electron 50.0000021 magnetization
augmentation part 2.0568397 magnetization
Broyden mixing:
rms(total) = 0.32024E-03 rms(broyden)= 0.32009E-03
rms(prec ) = 0.46265E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8153
7.5932 4.4635 2.6936 2.5632 1.9627 0.9507 0.9507 1.1616 1.1616 1.1325
1.1325 0.7029 0.7029 1.0158 0.9192 0.9192 0.8347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.85109325
-Hartree energ DENC = -2818.36525554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33615754
PAW double counting = 5706.35556570 -5644.93634639
entropy T*S EENTRO = 0.02483963
eigenvalues EBANDS = -559.24222771
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34102232 eV
energy without entropy = -90.36586196 energy(sigma->0) = -90.34930220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) :-0.2343347E-04 (-0.7576486E-06)
number of electron 50.0000021 magnetization
augmentation part 2.0567675 magnetization
Broyden mixing:
rms(total) = 0.33862E-03 rms(broyden)= 0.33829E-03
rms(prec ) = 0.42337E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7403
7.6035 4.4723 2.6916 2.5669 1.9722 0.9353 0.9353 0.9420 0.9420 0.7031
0.7031 1.0747 1.0747 1.0955 0.8940 0.8117 0.9534 0.9534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.85109325
-Hartree energ DENC = -2818.37013599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33659996
PAW double counting = 5706.37703191 -5644.95792226
entropy T*S EENTRO = 0.02484650
eigenvalues EBANDS = -559.23771033
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34104576 eV
energy without entropy = -90.36589226 energy(sigma->0) = -90.34932792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1939831E-05 (-0.1447637E-06)
number of electron 50.0000021 magnetization
augmentation part 2.0567675 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.85109325
-Hartree energ DENC = -2818.36839273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33649190
PAW double counting = 5706.32146269 -5644.90230930
entropy T*S EENTRO = 0.02484925
eigenvalues EBANDS = -559.23939395
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34104770 eV
energy without entropy = -90.36589695 energy(sigma->0) = -90.34933078
--------------------------------------------------------------------------------------------------------
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 -79.6370 2 -79.6211 3 -79.5666 4 -79.5263 5 -93.0816
6 -93.0767 7 -92.9094 8 -92.7716 9 -39.5662 10 -39.5490
11 -39.5854 12 -39.5440 13 -39.4607 14 -39.4294 15 -39.6674
16 -39.6915 17 -39.6620 18 -44.0079
E-fermi : -5.6624 XC(G=0): -2.6845 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1419 2.00000
2 -23.9318 2.00000
3 -23.5557 2.00000
4 -23.2622 2.00000
5 -14.1182 2.00000
6 -13.4502 2.00000
7 -12.5089 2.00000
8 -11.5035 2.00000
9 -10.4295 2.00000
10 -9.8026 2.00000
11 -9.4361 2.00000
12 -9.2212 2.00000
13 -8.7813 2.00000
14 -8.5282 2.00000
15 -8.4622 2.00000
16 -8.0307 2.00000
17 -7.8271 2.00000
18 -7.3961 2.00000
19 -7.1660 2.00000
20 -7.0038 2.00000
21 -6.7491 2.00000
22 -6.4292 2.00000
23 -6.1975 2.00102
24 -5.8631 2.05098
25 -5.8106 1.94676
26 -0.1062 0.00000
27 0.1031 0.00000
28 0.4678 0.00000
29 0.6521 0.00000
30 0.9891 0.00000
31 1.2031 0.00000
32 1.3854 0.00000
33 1.4684 0.00000
34 1.5752 0.00000
35 1.6558 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1423 2.00000
2 -23.9324 2.00000
3 -23.5561 2.00000
4 -23.2627 2.00000
5 -14.1184 2.00000
6 -13.4508 2.00000
7 -12.5090 2.00000
8 -11.5044 2.00000
9 -10.4280 2.00000
10 -9.8034 2.00000
11 -9.4355 2.00000
12 -9.2251 2.00000
13 -8.7815 2.00000
14 -8.5294 2.00000
15 -8.4589 2.00000
16 -8.0323 2.00000
17 -7.8281 2.00000
18 -7.3956 2.00000
19 -7.1665 2.00000
20 -7.0035 2.00000
21 -6.7529 2.00000
22 -6.4319 2.00000
23 -6.1973 2.00102
24 -5.8632 2.05103
25 -5.8140 1.95700
26 0.0811 0.00000
27 0.1842 0.00000
28 0.4158 0.00000
29 0.5817 0.00000
30 0.9496 0.00000
31 1.0474 0.00000
32 1.3722 0.00000
33 1.4610 0.00000
34 1.5197 0.00000
35 1.5620 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1424 2.00000
2 -23.9323 2.00000
3 -23.5561 2.00000
4 -23.2628 2.00000
5 -14.1180 2.00000
6 -13.4506 2.00000
7 -12.5104 2.00000
8 -11.5039 2.00000
9 -10.4252 2.00000
10 -9.8046 2.00000
11 -9.4427 2.00000
12 -9.2212 2.00000
13 -8.7797 2.00000
14 -8.5290 2.00000
15 -8.4582 2.00000
16 -8.0335 2.00000
17 -7.8296 2.00000
18 -7.3966 2.00000
19 -7.1678 2.00000
20 -7.0018 2.00000
21 -6.7505 2.00000
22 -6.4309 2.00000
23 -6.1999 2.00096
24 -5.8637 2.05155
25 -5.8078 1.93795
26 -0.0365 0.00000
27 0.1988 0.00000
28 0.5180 0.00000
29 0.6699 0.00000
30 0.8049 0.00000
31 0.9932 0.00000
32 1.2113 0.00000
33 1.4893 0.00000
34 1.5878 0.00000
35 1.7907 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1425 2.00000
2 -23.9324 2.00000
3 -23.5562 2.00000
4 -23.2626 2.00000
5 -14.1185 2.00000
6 -13.4505 2.00000
7 -12.5093 2.00000
8 -11.5040 2.00000
9 -10.4295 2.00000
10 -9.8032 2.00000
11 -9.4365 2.00000
12 -9.2217 2.00000
13 -8.7816 2.00000
14 -8.5290 2.00000
15 -8.4626 2.00000
16 -8.0315 2.00000
17 -7.8278 2.00000
18 -7.3968 2.00000
19 -7.1664 2.00000
20 -7.0044 2.00000
21 -6.7497 2.00000
22 -6.4299 2.00000
23 -6.1987 2.00099
24 -5.8633 2.05118
25 -5.8119 1.95065
26 -0.0609 0.00000
27 0.1313 0.00000
28 0.5954 0.00000
29 0.6697 0.00000
30 0.7211 0.00000
31 1.1942 0.00000
32 1.3395 0.00000
33 1.4372 0.00000
34 1.6330 0.00000
35 1.6789 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1424 2.00000
2 -23.9323 2.00000
3 -23.5561 2.00000
4 -23.2628 2.00000
5 -14.1180 2.00000
6 -13.4508 2.00000
7 -12.5100 2.00000
8 -11.5045 2.00000
9 -10.4235 2.00000
10 -9.8050 2.00000
11 -9.4416 2.00000
12 -9.2247 2.00000
13 -8.7794 2.00000
14 -8.5296 2.00000
15 -8.4544 2.00000
16 -8.0349 2.00000
17 -7.8298 2.00000
18 -7.3953 2.00000
19 -7.1677 2.00000
20 -7.0007 2.00000
21 -6.7535 2.00000
22 -6.4327 2.00000
23 -6.1990 2.00098
24 -5.8628 2.05063
25 -5.8106 1.94675
26 0.1608 0.00000
27 0.2453 0.00000
28 0.5068 0.00000
29 0.6019 0.00000
30 0.8268 0.00000
31 0.9740 0.00000
32 1.2372 0.00000
33 1.3126 0.00000
34 1.4704 0.00000
35 1.6216 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1423 2.00000
2 -23.9323 2.00000
3 -23.5562 2.00000
4 -23.2627 2.00000
5 -14.1180 2.00000
6 -13.4505 2.00000
7 -12.5105 2.00000
8 -11.5040 2.00000
9 -10.4249 2.00000
10 -9.8049 2.00000
11 -9.4426 2.00000
12 -9.2212 2.00000
13 -8.7794 2.00000
14 -8.5292 2.00000
15 -8.4581 2.00000
16 -8.0337 2.00000
17 -7.8296 2.00000
18 -7.3965 2.00000
19 -7.1672 2.00000
20 -7.0017 2.00000
21 -6.7506 2.00000
22 -6.4307 2.00000
23 -6.2004 2.00095
24 -5.8631 2.05101
25 -5.8085 1.94012
26 -0.0203 0.00000
27 0.2611 0.00000
28 0.5250 0.00000
29 0.6818 0.00000
30 0.8534 0.00000
31 0.9530 0.00000
32 1.2820 0.00000
33 1.3727 0.00000
34 1.5177 0.00000
35 1.6106 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1423 2.00000
2 -23.9324 2.00000
3 -23.5563 2.00000
4 -23.2626 2.00000
5 -14.1184 2.00000
6 -13.4507 2.00000
7 -12.5089 2.00000
8 -11.5046 2.00000
9 -10.4278 2.00000
10 -9.8037 2.00000
11 -9.4354 2.00000
12 -9.2252 2.00000
13 -8.7813 2.00000
14 -8.5296 2.00000
15 -8.4589 2.00000
16 -8.0326 2.00000
17 -7.8280 2.00000
18 -7.3954 2.00000
19 -7.1660 2.00000
20 -7.0034 2.00000
21 -6.7527 2.00000
22 -6.4317 2.00000
23 -6.1979 2.00101
24 -5.8620 2.04983
25 -5.8149 1.95955
26 0.0767 0.00000
27 0.2119 0.00000
28 0.5596 0.00000
29 0.6656 0.00000
30 0.8813 0.00000
31 0.9796 0.00000
32 1.2437 0.00000
33 1.3266 0.00000
34 1.5541 0.00000
35 1.6330 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1420 2.00000
2 -23.9319 2.00000
3 -23.5557 2.00000
4 -23.2624 2.00000
5 -14.1178 2.00000
6 -13.4506 2.00000
7 -12.5098 2.00000
8 -11.5041 2.00000
9 -10.4230 2.00000
10 -9.8050 2.00000
11 -9.4413 2.00000
12 -9.2245 2.00000
13 -8.7788 2.00000
14 -8.5296 2.00000
15 -8.4539 2.00000
16 -8.0347 2.00000
17 -7.8295 2.00000
18 -7.3945 2.00000
19 -7.1665 2.00000
20 -7.0000 2.00000
21 -6.7529 2.00000
22 -6.4321 2.00000
23 -6.1991 2.00098
24 -5.8613 2.04913
25 -5.8110 1.94795
26 0.1454 0.00000
27 0.2948 0.00000
28 0.5741 0.00000
29 0.6068 0.00000
30 0.9149 0.00000
31 1.0450 0.00000
32 1.0905 0.00000
33 1.3006 0.00000
34 1.4609 0.00000
35 1.6680 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 -16.754 -0.029 -0.016 0.003 0.036 0.021 -0.004
-16.754 20.558 0.037 0.021 -0.004 -0.046 -0.026 0.005
-0.029 0.037 -10.239 0.018 -0.052 12.646 -0.024 0.070
-0.016 0.021 0.018 -10.231 0.057 -0.024 12.635 -0.076
0.003 -0.004 -0.052 0.057 -10.338 0.070 -0.076 12.778
0.036 -0.046 12.646 -0.024 0.070 -15.537 0.032 -0.093
0.021 -0.026 -0.024 12.635 -0.076 0.032 -15.523 0.102
-0.004 0.005 0.070 -0.076 12.778 -0.093 0.102 -15.715
total augmentation occupancy for first ion, spin component: 1
3.024 0.581 0.101 0.056 -0.012 0.040 0.023 -0.005
0.581 0.140 0.093 0.053 -0.011 0.018 0.010 -0.002
0.101 0.093 2.278 -0.041 0.110 0.284 -0.025 0.072
0.056 0.053 -0.041 2.277 -0.109 -0.025 0.277 -0.077
-0.012 -0.011 0.110 -0.109 2.483 0.072 -0.077 0.421
0.040 0.018 0.284 -0.025 0.072 0.040 -0.008 0.021
0.023 0.010 -0.025 0.277 -0.077 -0.008 0.039 -0.021
-0.005 -0.002 0.072 -0.077 0.421 0.021 -0.021 0.080
------------------------ 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 384.06275 928.38352 -467.59721 -76.48212 -129.07409 -470.59338
Hartree 1120.16457 1325.60285 372.59580 -43.62039 -87.23532 -339.91958
E(xc) -204.28361 -203.19752 -204.40449 -0.13193 -0.10218 -0.25079
Local -2095.34141 -2792.45283 -500.06154 111.39685 211.49364 800.89684
n-local 15.36559 14.93781 16.48494 -0.27421 -0.17636 0.10414
augment 8.21524 5.92097 8.15748 0.54627 0.22498 0.31992
Kinetic 760.79153 709.96005 763.26601 8.62767 4.77657 9.40134
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4922887 -3.3120945 -4.0259494 0.0621327 -0.0927707 -0.0415067
in kB -5.5952658 -5.3065628 -6.4502849 0.0995475 -0.1486351 -0.0665011
external PRESSURE = -5.7840378 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
-----------------------------------------------------------------------------------------------
-.443E+02 0.154E+03 0.588E+02 0.457E+02 -.166E+03 -.655E+02 -.145E+01 0.118E+02 0.672E+01 0.471E-03 -.388E-03 -.216E-04
-.448E+02 -.712E+02 0.431E+02 0.321E+02 0.716E+02 -.390E+02 0.127E+02 -.146E+00 -.411E+01 -.309E-03 -.388E-03 0.449E-03
0.584E+02 0.765E+02 -.149E+03 -.581E+02 -.829E+02 0.163E+03 -.326E+00 0.634E+01 -.138E+02 -.245E-03 0.715E-04 0.184E-03
0.938E+02 -.958E+02 0.103E+03 -.867E+02 0.700E+02 -.129E+03 -.710E+01 0.256E+02 0.259E+02 0.244E-03 -.500E-03 -.188E-03
0.792E+02 0.152E+03 0.571E+01 -.811E+02 -.155E+03 -.610E+01 0.196E+01 0.308E+01 0.342E+00 -.480E-03 -.402E-03 0.338E-03
-.151E+03 0.704E+02 0.422E+02 0.155E+03 -.715E+02 -.427E+02 -.335E+01 0.107E+01 0.552E+00 0.467E-03 0.149E-02 -.273E-03
0.499E+02 -.767E+02 -.154E+03 -.503E+02 0.789E+02 0.156E+03 0.536E+00 -.233E+01 -.261E+01 -.195E-03 0.350E-03 -.261E-03
-.442E+02 -.139E+03 0.473E+02 0.450E+02 0.143E+03 -.481E+02 -.742E+00 -.353E+01 0.884E+00 -.290E-03 -.109E-02 0.309E-03
0.164E+01 0.441E+02 -.265E+02 -.130E+01 -.466E+02 0.282E+02 -.391E+00 0.253E+01 -.182E+01 0.448E-05 -.133E-03 0.990E-04
0.362E+02 0.225E+02 0.328E+02 -.382E+02 -.229E+02 -.349E+02 0.208E+01 0.425E+00 0.226E+01 -.524E-04 -.305E-04 -.316E-04
-.256E+02 0.207E+02 0.425E+02 0.266E+02 -.217E+02 -.452E+02 -.103E+01 0.101E+01 0.279E+01 0.514E-04 -.523E-04 -.914E-05
-.406E+02 0.129E+02 -.271E+02 0.426E+02 -.132E+02 0.292E+02 -.211E+01 0.401E+00 -.223E+01 0.484E-04 0.191E-04 -.137E-04
0.373E+02 -.458E+01 -.361E+02 -.399E+02 0.444E+01 0.378E+02 0.261E+01 0.186E+00 -.179E+01 -.506E-04 -.190E-04 0.598E-05
-.224E+02 -.276E+02 -.377E+02 0.248E+02 0.291E+02 0.392E+02 -.235E+01 -.146E+01 -.151E+01 0.227E-04 0.852E-04 0.952E-07
0.160E+02 -.334E+02 -.248E+01 -.183E+02 0.349E+02 0.345E+01 0.242E+01 -.162E+01 -.101E+01 -.296E-04 0.714E-04 0.467E-04
-.865E+01 -.170E+02 0.410E+02 0.897E+01 0.173E+02 -.440E+02 -.301E+00 -.374E+00 0.306E+01 0.197E-05 0.720E-04 -.328E-04
-.323E+02 -.238E+02 -.119E+02 0.347E+02 0.247E+02 0.132E+02 -.251E+01 -.947E+00 -.145E+01 -.563E-04 -.448E-05 -.181E-05
0.384E+02 -.974E+02 0.145E+02 -.410E+02 0.106E+03 -.154E+02 0.257E+01 -.802E+01 0.928E+00 0.154E-03 -.320E-03 0.596E-04
-----------------------------------------------------------------------------------------------
-.322E+01 -.340E+02 -.131E+02 -.853E-13 -.284E-13 -.107E-13 0.323E+01 0.340E+02 0.131E+02 -.243E-03 -.117E-02 0.659E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69474 2.60101 4.91244 -0.069629 0.014618 0.038169
5.64692 5.04666 4.38509 0.008384 0.266119 -0.007629
2.80275 3.53663 6.66147 0.037760 -0.095703 -0.094613
2.03442 5.75807 5.49512 -0.006556 -0.217616 -0.017124
3.26299 2.31905 5.66602 0.006778 0.011101 -0.045690
6.02263 3.46232 4.50443 0.116970 -0.032157 0.046474
2.31783 5.07331 6.97240 0.118693 -0.165831 -0.092528
5.89939 6.64484 4.05107 -0.038319 -0.168987 0.130477
3.44183 1.11017 6.52444 -0.048300 0.056310 -0.081363
2.24851 2.10608 4.58319 0.051188 0.025573 0.179311
6.51453 2.97649 3.18021 -0.045547 -0.013048 0.088135
7.04897 3.27178 5.57946 -0.058351 0.039333 -0.113814
1.09162 4.99944 7.81171 -0.038988 0.052551 -0.001602
3.42021 5.77204 7.68847 -0.002827 0.046960 0.036576
4.72609 7.43534 4.54024 0.081046 -0.076741 -0.043554
6.04944 6.82781 2.57550 0.021198 0.020719 0.042299
7.13610 7.11071 4.75902 -0.067479 -0.004957 -0.085882
1.74187 6.67344 5.42030 -0.066022 0.241757 0.022359
-----------------------------------------------------------------------------------
total drift: 0.009050 -0.009434 0.008145
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3410476967 eV
energy without entropy= -90.3658969508 energy(sigma->0) = -90.34933078
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.983 0.004 4.220
2 1.230 2.981 0.004 4.216
3 1.232 2.982 0.004 4.218
4 1.243 2.955 0.010 4.208
5 0.668 0.948 0.308 1.923
6 0.667 0.956 0.314 1.937
7 0.673 0.960 0.302 1.935
8 0.685 0.969 0.200 1.855
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.151
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.155 0.006 0.000 0.162
--------------------------------------------------
tot 9.15 15.74 1.15 26.04
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.145
User time (sec): 159.805
System time (sec): 1.340
Elapsed time (sec): 161.417
Maximum memory used (kb): 891676.
Average memory used (kb): N/A
Minor page faults: 177190
Major page faults: 0
Voluntary context switches: 4753