./iterations/neb0_image06_iter29_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 21:49:05
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 0.226 0.482- 5 1.64 6 1.65
2 0.544 0.469 0.396- 6 1.64 8 1.66
3 0.332 0.367 0.667- 7 1.63 5 1.64
4 0.359 0.605 0.558- 7 1.67 8 1.81
5 0.332 0.233 0.572- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.597 0.320 0.438- 12 1.50 11 1.51 2 1.64 1 1.65
7 0.290 0.524 0.686- 14 1.48 13 1.50 3 1.63 4 1.67
8 0.498 0.621 0.443- 17 1.45 16 1.57 2 1.66 4 1.81
9 0.329 0.112 0.659- 5 1.49
10 0.216 0.235 0.479- 5 1.49
11 0.666 0.244 0.328- 6 1.51
12 0.693 0.331 0.553- 6 1.50
13 0.141 0.519 0.703- 7 1.50
14 0.339 0.557 0.821- 7 1.48
15 0.352 0.794 0.420-
16 0.526 0.684 0.302- 8 1.57
17 0.592 0.682 0.536- 8 1.45
18 0.335 0.750 0.489-
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)
0.468728560 0.226409670 0.481601510
0.544001760 0.469397810 0.395899250
0.332323470 0.367040740 0.666846340
0.359345640 0.604645020 0.557740000
0.331906710 0.232814630 0.572316610
0.597312070 0.319767400 0.438477540
0.289779260 0.523534710 0.685668240
0.497778700 0.621419520 0.442722110
0.329401790 0.111853430 0.659203170
0.215849790 0.235346060 0.478546910
0.666003630 0.244092740 0.327775510
0.693180420 0.331042890 0.553418560
0.140718230 0.519056550 0.703495950
0.339307780 0.556529320 0.821042290
0.351959540 0.793691840 0.420449880
0.525874760 0.683767040 0.301809000
0.591849860 0.682055020 0.535544020
0.334764170 0.750053550 0.488501100
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)
0.46872856 0.22640967 0.48160151
0.54400176 0.46939781 0.39589925
0.33232347 0.36704074 0.66684634
0.35934564 0.60464502 0.55774000
0.33190671 0.23281463 0.57231661
0.59731207 0.31976740 0.43847754
0.28977926 0.52353471 0.68566824
0.49777870 0.62141952 0.44272211
0.32940179 0.11185343 0.65920317
0.21584979 0.23534606 0.47854691
0.66600363 0.24409274 0.32777551
0.69318042 0.33104289 0.55341856
0.14071823 0.51905655 0.70349595
0.33930778 0.55652932 0.82104229
0.35195954 0.79369184 0.42044988
0.52587476 0.68376704 0.30180900
0.59184986 0.68205502 0.53554402
0.33476417 0.75005355 0.48850110
position of ions in cartesian coordinates (Angst):
4.68728560 2.26409670 4.81601510
5.44001760 4.69397810 3.95899250
3.32323470 3.67040740 6.66846340
3.59345640 6.04645020 5.57740000
3.31906710 2.32814630 5.72316610
5.97312070 3.19767400 4.38477540
2.89779260 5.23534710 6.85668240
4.97778700 6.21419520 4.42722110
3.29401790 1.11853430 6.59203170
2.15849790 2.35346060 4.78546910
6.66003630 2.44092740 3.27775510
6.93180420 3.31042890 5.53418560
1.40718230 5.19056550 7.03495950
3.39307780 5.56529320 8.21042290
3.51959540 7.93691840 4.20449880
5.25874760 6.83767040 3.01809000
5.91849860 6.82055020 5.35544020
3.34764170 7.50053550 4.88501100
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 4057 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3700434E+03 (-0.1428507E+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 = 1095.67142187
-Hartree energ DENC = -2892.72251318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23014665
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00014117
eigenvalues EBANDS = -265.86034612
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.04338603 eV
energy without entropy = 370.04352720 energy(sigma->0) = 370.04343309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3663579E+03 (-0.3534487E+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 = 1095.67142187
-Hartree energ DENC = -2892.72251318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23014665
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00976055
eigenvalues EBANDS = -632.22817999
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.68545389 eV
energy without entropy = 3.67569334 energy(sigma->0) = 3.68220037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9855702E+02 (-0.9820941E+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 = 1095.67142187
-Hartree energ DENC = -2892.72251318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23014665
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01710106
eigenvalues EBANDS = -730.79253621
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.87156182 eV
energy without entropy = -94.88866288 energy(sigma->0) = -94.87726218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4389782E+01 (-0.4377554E+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 = 1095.67142187
-Hartree energ DENC = -2892.72251318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23014665
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02002697
eigenvalues EBANDS = -735.18524453
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.26134423 eV
energy without entropy = -99.28137120 energy(sigma->0) = -99.26801988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8820954E-01 (-0.8818256E-01)
number of electron 49.9999956 magnetization
augmentation part 2.6886285 magnetization
Broyden mixing:
rms(total) = 0.22138E+01 rms(broyden)= 0.22129E+01
rms(prec ) = 0.27235E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.67142187
-Hartree energ DENC = -2892.72251318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23014665
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01959274
eigenvalues EBANDS = -735.27301983
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.34955376 eV
energy without entropy = -99.36914650 energy(sigma->0) = -99.35608468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8559874E+01 (-0.3075023E+01)
number of electron 49.9999964 magnetization
augmentation part 2.1111090 magnetization
Broyden mixing:
rms(total) = 0.11480E+01 rms(broyden)= 0.11476E+01
rms(prec ) = 0.12811E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1637
1.1637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.67142187
-Hartree energ DENC = -2993.86863406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.87594304
PAW double counting = 3071.30063424 -3009.62694980
entropy T*S EENTRO = 0.03010783
eigenvalues EBANDS = -630.80735409
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.78967977 eV
energy without entropy = -90.81978760 energy(sigma->0) = -90.79971571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8167554E+00 (-0.1635804E+00)
number of electron 49.9999962 magnetization
augmentation part 2.0302030 magnetization
Broyden mixing:
rms(total) = 0.47509E+00 rms(broyden)= 0.47499E+00
rms(prec ) = 0.58015E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2633
1.0977 1.4288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.67142187
-Hartree energ DENC = -3018.26631810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.84576165
PAW double counting = 4618.64999188 -4557.05716767
entropy T*S EENTRO = 0.03410868
eigenvalues EBANDS = -607.48587388
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.97292437 eV
energy without entropy = -90.00703305 energy(sigma->0) = -89.98429393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3702979E+00 (-0.5329349E-01)
number of electron 49.9999962 magnetization
augmentation part 2.0459105 magnetization
Broyden mixing:
rms(total) = 0.16982E+00 rms(broyden)= 0.16980E+00
rms(prec ) = 0.22970E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4440
2.1337 1.0991 1.0991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.67142187
-Hartree energ DENC = -3034.49612067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.10649952
PAW double counting = 5329.11755984 -5267.52170914
entropy T*S EENTRO = 0.03103046
eigenvalues EBANDS = -592.14645958
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.60262650 eV
energy without entropy = -89.63365696 energy(sigma->0) = -89.61296999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8492950E-01 (-0.1454069E-01)
number of electron 49.9999962 magnetization
augmentation part 2.0499124 magnetization
Broyden mixing:
rms(total) = 0.49130E-01 rms(broyden)= 0.49103E-01
rms(prec ) = 0.91987E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4164
2.2471 1.0339 1.1922 1.1922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.67142187
-Hartree energ DENC = -3049.95909302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.04924834
PAW double counting = 5601.64066595 -5540.09412615
entropy T*S EENTRO = 0.03090907
eigenvalues EBANDS = -577.49187426
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.51769700 eV
energy without entropy = -89.54860607 energy(sigma->0) = -89.52800002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.9880956E-02 (-0.2234351E-02)
number of electron 49.9999962 magnetization
augmentation part 2.0416375 magnetization
Broyden mixing:
rms(total) = 0.29745E-01 rms(broyden)= 0.29731E-01
rms(prec ) = 0.60492E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4924
2.1824 2.1824 0.9113 1.0931 1.0931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.67142187
-Hartree energ DENC = -3056.52298055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31393154
PAW double counting = 5609.24806249 -5547.71339030
entropy T*S EENTRO = 0.03174516
eigenvalues EBANDS = -571.17175745
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.50781604 eV
energy without entropy = -89.53956120 energy(sigma->0) = -89.51839776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.1057171E-02 (-0.9559059E-03)
number of electron 49.9999962 magnetization
augmentation part 2.0417282 magnetization
Broyden mixing:
rms(total) = 0.15842E-01 rms(broyden)= 0.15837E-01
rms(prec ) = 0.38177E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5067
2.4864 2.2905 1.0139 1.0139 1.1179 1.1179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.67142187
-Hartree energ DENC = -3060.47525359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40110872
PAW double counting = 5565.03366357 -5503.47576745
entropy T*S EENTRO = 0.03161369
eigenvalues EBANDS = -567.33081122
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.50887321 eV
energy without entropy = -89.54048690 energy(sigma->0) = -89.51941111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.2691492E-02 (-0.2885181E-03)
number of electron 49.9999962 magnetization
augmentation part 2.0438977 magnetization
Broyden mixing:
rms(total) = 0.10328E-01 rms(broyden)= 0.10322E-01
rms(prec ) = 0.24453E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5853
2.8989 2.5496 1.3768 1.1508 1.0250 1.0478 1.0478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.67142187
-Hartree energ DENC = -3063.16300910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45764787
PAW double counting = 5545.43897581 -5483.86849083
entropy T*S EENTRO = 0.03128546
eigenvalues EBANDS = -564.71454699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.51156471 eV
energy without entropy = -89.54285017 energy(sigma->0) = -89.52199320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.4369331E-02 (-0.1522282E-03)
number of electron 49.9999962 magnetization
augmentation part 2.0450995 magnetization
Broyden mixing:
rms(total) = 0.89625E-02 rms(broyden)= 0.89593E-02
rms(prec ) = 0.15258E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6410
3.3640 2.6023 2.0472 0.9171 1.0588 1.0588 1.0400 1.0400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.67142187
-Hartree energ DENC = -3065.14005305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47012072
PAW double counting = 5531.57156537 -5469.99152536
entropy T*S EENTRO = 0.03141802
eigenvalues EBANDS = -562.76403281
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.51593404 eV
energy without entropy = -89.54735206 energy(sigma->0) = -89.52640671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2874901E-02 (-0.6961015E-04)
number of electron 49.9999962 magnetization
augmentation part 2.0440097 magnetization
Broyden mixing:
rms(total) = 0.37911E-02 rms(broyden)= 0.37898E-02
rms(prec ) = 0.77113E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7657
4.6844 2.5762 2.2339 1.0335 1.0335 1.1642 1.1642 1.1112 0.8905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.67142187
-Hartree energ DENC = -3066.43486881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50085094
PAW double counting = 5542.97982036 -5481.40278658
entropy T*S EENTRO = 0.03137700
eigenvalues EBANDS = -561.49977492
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.51880894 eV
energy without entropy = -89.55018594 energy(sigma->0) = -89.52926794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 706
total energy-change (2. order) :-0.2759348E-02 (-0.6726837E-04)
number of electron 49.9999962 magnetization
augmentation part 2.0422396 magnetization
Broyden mixing:
rms(total) = 0.42998E-02 rms(broyden)= 0.42975E-02
rms(prec ) = 0.62779E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8299
5.5275 2.6799 2.2802 1.5945 0.9802 0.9802 1.0862 1.0862 1.0421 1.0421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.67142187
-Hartree energ DENC = -3067.01641332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50775528
PAW double counting = 5547.83328758 -5486.25862933
entropy T*S EENTRO = 0.03136305
eigenvalues EBANDS = -560.92550462
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.52156829 eV
energy without entropy = -89.55293134 energy(sigma->0) = -89.53202264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 757
total energy-change (2. order) :-0.1583557E-02 (-0.3863495E-04)
number of electron 49.9999962 magnetization
augmentation part 2.0437072 magnetization
Broyden mixing:
rms(total) = 0.17543E-02 rms(broyden)= 0.17519E-02
rms(prec ) = 0.28929E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8411
6.2758 2.7025 2.4834 1.8339 1.0846 1.0846 1.0301 1.0301 0.9781 0.9781
0.7713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.67142187
-Hartree energ DENC = -3066.83432855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49037783
PAW double counting = 5544.37315444 -5482.79458833
entropy T*S EENTRO = 0.03130612
eigenvalues EBANDS = -561.09564643
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.52315184 eV
energy without entropy = -89.55445796 energy(sigma->0) = -89.53358722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.5843573E-03 (-0.5718397E-05)
number of electron 49.9999962 magnetization
augmentation part 2.0436900 magnetization
Broyden mixing:
rms(total) = 0.11108E-02 rms(broyden)= 0.11107E-02
rms(prec ) = 0.19198E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8860
6.7022 2.9702 2.3526 2.3526 1.1343 1.1343 1.0758 0.9148 1.0265 1.0265
0.9714 0.9714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.67142187
-Hartree energ DENC = -3066.88467934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49148132
PAW double counting = 5544.59960066 -5483.02145915
entropy T*S EENTRO = 0.03131207
eigenvalues EBANDS = -561.04656483
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.52373620 eV
energy without entropy = -89.55504827 energy(sigma->0) = -89.53417356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 571
total energy-change (2. order) :-0.5912467E-03 (-0.7299566E-05)
number of electron 49.9999962 magnetization
augmentation part 2.0435736 magnetization
Broyden mixing:
rms(total) = 0.69402E-03 rms(broyden)= 0.69344E-03
rms(prec ) = 0.10236E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9353
7.1894 3.7084 2.5415 2.2145 1.6502 0.9362 0.9362 1.0220 1.0220 1.0359
1.0359 0.9333 0.9333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.67142187
-Hartree energ DENC = -3066.83872479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48822197
PAW double counting = 5543.38200088 -5481.80331383
entropy T*S EENTRO = 0.03133318
eigenvalues EBANDS = -561.09041792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.52432745 eV
energy without entropy = -89.55566062 energy(sigma->0) = -89.53477184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1240285E-03 (-0.9571138E-06)
number of electron 49.9999962 magnetization
augmentation part 2.0434607 magnetization
Broyden mixing:
rms(total) = 0.45644E-03 rms(broyden)= 0.45634E-03
rms(prec ) = 0.65282E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9799
7.5082 3.9915 2.4652 2.4652 1.8122 1.0528 1.0528 1.2172 1.2172 1.0067
1.0067 1.0525 0.9352 0.9352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.67142187
-Hartree energ DENC = -3066.87054257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49023913
PAW double counting = 5544.28240122 -5482.70415524
entropy T*S EENTRO = 0.03132435
eigenvalues EBANDS = -561.06029143
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.52445148 eV
energy without entropy = -89.55577583 energy(sigma->0) = -89.53489293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.8868851E-04 (-0.1388760E-05)
number of electron 49.9999962 magnetization
augmentation part 2.0433021 magnetization
Broyden mixing:
rms(total) = 0.34479E-03 rms(broyden)= 0.34445E-03
rms(prec ) = 0.46319E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9887
7.6672 4.5810 2.5961 2.5961 1.8307 1.5201 1.0125 1.0125 1.1014 1.1014
1.0143 1.0143 0.8874 0.9481 0.9481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.67142187
-Hartree energ DENC = -3066.87714724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49085123
PAW double counting = 5544.03293589 -5482.45513587
entropy T*S EENTRO = 0.03130849
eigenvalues EBANDS = -561.05392574
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.52454017 eV
energy without entropy = -89.55584865 energy(sigma->0) = -89.53497633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2061428E-04 (-0.4016011E-06)
number of electron 49.9999962 magnetization
augmentation part 2.0433602 magnetization
Broyden mixing:
rms(total) = 0.25519E-03 rms(broyden)= 0.25511E-03
rms(prec ) = 0.32838E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9617
7.8001 4.6767 2.6456 2.6456 1.9957 1.6314 1.0456 1.0456 1.1075 1.1075
1.0006 1.0006 0.8917 0.8917 0.9506 0.9506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.67142187
-Hartree energ DENC = -3066.85716823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48979964
PAW double counting = 5543.81323921 -5482.23518250
entropy T*S EENTRO = 0.03131089
eigenvalues EBANDS = -561.07313287
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.52456078 eV
energy without entropy = -89.55587167 energy(sigma->0) = -89.53499774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 395
total energy-change (2. order) :-0.1058663E-04 (-0.1905466E-06)
number of electron 49.9999962 magnetization
augmentation part 2.0434121 magnetization
Broyden mixing:
rms(total) = 0.10905E-03 rms(broyden)= 0.10898E-03
rms(prec ) = 0.14788E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9852
7.9036 4.8898 2.9912 2.6436 2.1678 1.7035 1.1599 1.1599 1.1108 1.1108
0.9864 0.9864 1.0443 1.0443 0.9591 0.9591 0.9284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.67142187
-Hartree energ DENC = -3066.85385743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48963385
PAW double counting = 5543.81124101 -5482.23312940
entropy T*S EENTRO = 0.03131634
eigenvalues EBANDS = -561.07634881
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.52457137 eV
energy without entropy = -89.55588771 energy(sigma->0) = -89.53501015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.4749804E-05 (-0.1245708E-06)
number of electron 49.9999962 magnetization
augmentation part 2.0434121 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.67142187
-Hartree energ DENC = -3066.86007742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48995532
PAW double counting = 5543.88130113 -5482.30325173
entropy T*S EENTRO = 0.03131922
eigenvalues EBANDS = -561.07039571
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.52457612 eV
energy without entropy = -89.55589533 energy(sigma->0) = -89.53501585
--------------------------------------------------------------------------------------------------------
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 -79.5711 2 -79.7656 3 -79.4938 4 -79.5527 5 -93.0187
6 -93.1520 7 -93.1457 8 -93.7786 9 -39.5793 10 -39.5946
11 -39.6391 12 -39.5765 13 -39.6995 14 -39.6503 15 -39.9411
16 -39.6932 17 -39.9107 18 -40.7384
E-fermi : -5.6760 XC(G=0): -2.5945 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1759 2.00000
2 -23.7166 2.00000
3 -23.5288 2.00000
4 -23.0143 2.00000
5 -14.2500 2.00000
6 -13.0740 2.00000
7 -12.9840 2.00000
8 -11.1694 2.00000
9 -10.4498 2.00000
10 -10.0682 2.00000
11 -9.4792 2.00000
12 -9.2050 2.00000
13 -9.1170 2.00000
14 -8.9076 2.00000
15 -8.3940 2.00000
16 -8.3200 2.00000
17 -7.9882 2.00000
18 -7.3913 2.00000
19 -7.3205 2.00000
20 -7.0899 2.00000
21 -6.7779 2.00000
22 -6.3230 2.00005
23 -6.0658 2.01877
24 -5.8934 2.06392
25 -5.8113 1.90297
26 -0.5980 -0.00000
27 0.1073 0.00000
28 0.4116 0.00000
29 0.5798 0.00000
30 0.6565 0.00000
31 1.0330 0.00000
32 1.3705 0.00000
33 1.5315 0.00000
34 1.5764 0.00000
35 1.7053 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1762 2.00000
2 -23.7172 2.00000
3 -23.5293 2.00000
4 -23.0148 2.00000
5 -14.2502 2.00000
6 -13.0742 2.00000
7 -12.9845 2.00000
8 -11.1700 2.00000
9 -10.4490 2.00000
10 -10.0685 2.00000
11 -9.4806 2.00000
12 -9.2059 2.00000
13 -9.1175 2.00000
14 -8.9075 2.00000
15 -8.3944 2.00000
16 -8.3208 2.00000
17 -7.9886 2.00000
18 -7.3922 2.00000
19 -7.3214 2.00000
20 -7.0911 2.00000
21 -6.7795 2.00000
22 -6.3232 2.00005
23 -6.0629 2.01964
24 -5.8931 2.06376
25 -5.8185 1.92849
26 -0.5768 -0.00000
27 0.2153 0.00000
28 0.4488 0.00000
29 0.5719 0.00000
30 0.6222 0.00000
31 0.9822 0.00000
32 1.1192 0.00000
33 1.5198 0.00000
34 1.5447 0.00000
35 1.7088 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1762 2.00000
2 -23.7171 2.00000
3 -23.5294 2.00000
4 -23.0148 2.00000
5 -14.2490 2.00000
6 -13.0744 2.00000
7 -12.9878 2.00000
8 -11.1641 2.00000
9 -10.4414 2.00000
10 -10.0777 2.00000
11 -9.4876 2.00000
12 -9.2086 2.00000
13 -9.1219 2.00000
14 -8.9112 2.00000
15 -8.3947 2.00000
16 -8.2985 2.00000
17 -7.9979 2.00000
18 -7.3847 2.00000
19 -7.3116 2.00000
20 -7.0907 2.00000
21 -6.7775 2.00000
22 -6.3290 2.00004
23 -6.0651 2.01900
24 -5.9145 2.07058
25 -5.8085 1.89237
26 -0.5486 -0.00000
27 0.1512 0.00000
28 0.3651 0.00000
29 0.5592 0.00000
30 0.9726 0.00000
31 1.0146 0.00000
32 1.1637 0.00000
33 1.3043 0.00000
34 1.5224 0.00000
35 1.6572 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1762 2.00000
2 -23.7172 2.00000
3 -23.5294 2.00000
4 -23.0147 2.00000
5 -14.2502 2.00000
6 -13.0742 2.00000
7 -12.9843 2.00000
8 -11.1700 2.00000
9 -10.4498 2.00000
10 -10.0686 2.00000
11 -9.4796 2.00000
12 -9.2060 2.00000
13 -9.1183 2.00000
14 -8.9079 2.00000
15 -8.3931 2.00000
16 -8.3206 2.00000
17 -7.9898 2.00000
18 -7.3919 2.00000
19 -7.3216 2.00000
20 -7.0907 2.00000
21 -6.7770 2.00000
22 -6.3240 2.00005
23 -6.0674 2.01831
24 -5.8935 2.06398
25 -5.8139 1.91247
26 -0.5783 -0.00000
27 0.1761 0.00000
28 0.4149 0.00000
29 0.5818 0.00000
30 0.7475 0.00000
31 0.8472 0.00000
32 1.2157 0.00000
33 1.3845 0.00000
34 1.6475 0.00000
35 1.7779 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1762 2.00000
2 -23.7171 2.00000
3 -23.5293 2.00000
4 -23.0147 2.00000
5 -14.2490 2.00000
6 -13.0744 2.00000
7 -12.9880 2.00000
8 -11.1641 2.00000
9 -10.4402 2.00000
10 -10.0774 2.00000
11 -9.4886 2.00000
12 -9.2090 2.00000
13 -9.1220 2.00000
14 -8.9105 2.00000
15 -8.3946 2.00000
16 -8.2988 2.00000
17 -7.9978 2.00000
18 -7.3851 2.00000
19 -7.3116 2.00000
20 -7.0910 2.00000
21 -6.7783 2.00000
22 -6.3281 2.00004
23 -6.0619 2.01993
24 -5.9127 2.07037
25 -5.8153 1.91721
26 -0.5317 -0.00000
27 0.2608 0.00000
28 0.4389 0.00000
29 0.5932 0.00000
30 0.8574 0.00000
31 0.8950 0.00000
32 1.1556 0.00000
33 1.3230 0.00000
34 1.4227 0.00000
35 1.5644 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1761 2.00000
2 -23.7172 2.00000
3 -23.5295 2.00000
4 -23.0147 2.00000
5 -14.2491 2.00000
6 -13.0743 2.00000
7 -12.9878 2.00000
8 -11.1641 2.00000
9 -10.4411 2.00000
10 -10.0777 2.00000
11 -9.4875 2.00000
12 -9.2089 2.00000
13 -9.1229 2.00000
14 -8.9111 2.00000
15 -8.3931 2.00000
16 -8.2986 2.00000
17 -7.9989 2.00000
18 -7.3846 2.00000
19 -7.3118 2.00000
20 -7.0905 2.00000
21 -6.7758 2.00000
22 -6.3290 2.00004
23 -6.0661 2.01870
24 -5.9136 2.07048
25 -5.8104 1.89959
26 -0.5400 -0.00000
27 0.1879 0.00000
28 0.4711 0.00000
29 0.6044 0.00000
30 0.9282 0.00000
31 0.9610 0.00000
32 1.0295 0.00000
33 1.3563 0.00000
34 1.4156 0.00000
35 1.5554 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1762 2.00000
2 -23.7172 2.00000
3 -23.5293 2.00000
4 -23.0147 2.00000
5 -14.2502 2.00000
6 -13.0742 2.00000
7 -12.9845 2.00000
8 -11.1700 2.00000
9 -10.4486 2.00000
10 -10.0683 2.00000
11 -9.4805 2.00000
12 -9.2063 2.00000
13 -9.1184 2.00000
14 -8.9071 2.00000
15 -8.3930 2.00000
16 -8.3209 2.00000
17 -7.9897 2.00000
18 -7.3923 2.00000
19 -7.3216 2.00000
20 -7.0908 2.00000
21 -6.7780 2.00000
22 -6.3232 2.00005
23 -6.0638 2.01936
24 -5.8922 2.06322
25 -5.8207 1.93569
26 -0.5735 -0.00000
27 0.2464 0.00000
28 0.4895 0.00000
29 0.5772 0.00000
30 0.7995 0.00000
31 0.9107 0.00000
32 1.1970 0.00000
33 1.3600 0.00000
34 1.3988 0.00000
35 1.5692 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1757 2.00000
2 -23.7168 2.00000
3 -23.5291 2.00000
4 -23.0144 2.00000
5 -14.2489 2.00000
6 -13.0741 2.00000
7 -12.9877 2.00000
8 -11.1637 2.00000
9 -10.4396 2.00000
10 -10.0772 2.00000
11 -9.4881 2.00000
12 -9.2090 2.00000
13 -9.1226 2.00000
14 -8.9100 2.00000
15 -8.3928 2.00000
16 -8.2986 2.00000
17 -7.9984 2.00000
18 -7.3844 2.00000
19 -7.3113 2.00000
20 -7.0901 2.00000
21 -6.7764 2.00000
22 -6.3277 2.00004
23 -6.0625 2.01976
24 -5.9110 2.07011
25 -5.8163 1.92097
26 -0.5353 -0.00000
27 0.2871 0.00000
28 0.5296 0.00000
29 0.5917 0.00000
30 0.8738 0.00000
31 1.0270 0.00000
32 1.1993 0.00000
33 1.2152 0.00000
34 1.3972 0.00000
35 1.5999 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
13.659 -16.735 -0.047 -0.023 0.004 0.059 0.029 -0.005
-16.735 20.534 0.060 0.029 -0.005 -0.075 -0.037 0.007
-0.047 0.060 -10.228 0.012 -0.038 12.631 -0.016 0.050
-0.023 0.029 0.012 -10.230 0.060 -0.016 12.634 -0.081
0.004 -0.005 -0.038 0.060 -10.318 0.050 -0.081 12.751
0.059 -0.075 12.631 -0.016 0.050 -15.516 0.021 -0.068
0.029 -0.037 -0.016 12.634 -0.081 0.021 -15.521 0.108
-0.005 0.007 0.050 -0.081 12.751 -0.068 0.108 -15.678
total augmentation occupancy for first ion, spin component: 1
3.006 0.570 0.163 0.079 -0.016 0.066 0.032 -0.006
0.570 0.140 0.152 0.074 -0.013 0.030 0.015 -0.003
0.163 0.152 2.274 -0.022 0.073 0.284 -0.016 0.052
0.079 0.074 -0.022 2.287 -0.123 -0.016 0.288 -0.084
-0.016 -0.013 0.073 -0.123 2.448 0.052 -0.084 0.406
0.066 0.030 0.284 -0.016 0.052 0.040 -0.005 0.015
0.032 0.015 -0.016 0.288 -0.084 -0.005 0.042 -0.023
-0.006 -0.003 0.052 -0.084 0.406 0.015 -0.023 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -0.89902 1257.89222 -161.32392 -84.08021 -47.30843 -735.24183
Hartree 738.88211 1690.75032 637.22675 -55.32021 -37.54293 -484.37973
E(xc) -204.00078 -203.18004 -204.12708 -0.20775 -0.26574 -0.67957
Local -1318.00794 -3505.75114 -1063.47774 135.71390 83.37157 1199.88755
n-local 13.20637 13.12992 16.27247 1.16809 1.98461 -0.63356
augment 7.70154 7.06707 7.57942 0.03390 -0.27229 0.82817
Kinetic 749.91483 732.72346 752.01357 1.71045 0.18847 25.51091
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.6698289 0.1648643 -8.3034819 -0.9818338 0.1552593 5.2919432
in kB -9.0840713 0.2641419 -13.3036504 -1.5730718 0.2487529 8.4786314
external PRESSURE = -7.3745266 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
-----------------------------------------------------------------------------------------------
-.362E+02 0.198E+03 0.691E+02 0.379E+02 -.217E+03 -.785E+02 -.159E+01 0.192E+02 0.937E+01 0.275E-04 -.127E-03 0.874E-04
-.980E+02 -.386E+02 0.167E+03 0.969E+02 0.398E+02 -.185E+03 0.106E+01 -.136E+01 0.187E+02 0.187E-03 -.662E-04 0.176E-03
0.557E+02 0.685E+02 -.177E+03 -.472E+02 -.731E+02 0.192E+03 -.841E+01 0.367E+01 -.150E+02 -.864E-04 -.249E-03 -.768E-04
0.777E+02 -.144E+03 -.992E+01 -.822E+02 0.156E+03 0.349E+01 0.507E+01 -.122E+02 0.610E+01 0.996E-04 0.280E-03 0.106E-03
0.120E+03 0.142E+03 -.161E+02 -.123E+03 -.144E+03 0.158E+02 0.227E+01 0.192E+01 0.396E+00 0.290E-03 -.181E-03 -.218E-03
-.174E+03 0.682E+02 0.421E+02 0.177E+03 -.698E+02 -.406E+02 -.280E+01 0.123E+01 -.130E+01 -.174E-03 -.386E-03 0.155E-03
0.113E+03 -.895E+02 -.136E+03 -.114E+03 0.864E+02 0.141E+03 0.139E+01 0.255E+01 -.488E+01 -.712E-04 -.849E-04 0.201E-03
-.479E+02 -.148E+03 0.622E+02 0.595E+02 0.149E+03 -.627E+02 -.120E+02 -.171E+01 0.717E+00 0.186E-03 0.165E-03 -.209E-04
0.108E+02 0.418E+02 -.287E+02 -.109E+02 -.443E+02 0.306E+02 0.435E-01 0.258E+01 -.185E+01 -.539E-05 -.727E-05 -.311E-04
0.460E+02 0.153E+02 0.269E+02 -.485E+02 -.152E+02 -.289E+02 0.242E+01 -.376E-01 0.198E+01 0.140E-04 -.298E-04 0.218E-04
-.327E+02 0.253E+02 0.356E+02 0.339E+02 -.265E+02 -.378E+02 -.142E+01 0.162E+01 0.222E+01 0.682E-05 -.341E-04 0.177E-04
-.456E+02 0.579E+01 -.287E+02 0.475E+02 -.550E+01 0.309E+02 -.198E+01 -.196E+00 -.235E+01 0.166E-05 -.234E-04 -.785E-05
0.500E+02 -.797E+01 -.173E+02 -.530E+02 0.828E+01 0.172E+02 0.302E+01 0.224E+00 -.512E+00 -.300E-04 -.251E-04 0.376E-04
-.402E+01 -.177E+02 -.506E+02 0.540E+01 0.188E+02 0.535E+02 -.101E+01 -.588E+00 -.299E+01 -.468E-05 0.274E-05 0.249E-04
0.995E+01 -.355E+02 0.301E+02 -.966E+01 0.377E+02 -.326E+02 -.607E+00 -.228E+01 0.331E+01 0.247E-04 0.576E-04 0.190E-04
-.124E+02 -.285E+02 0.420E+02 0.121E+02 0.294E+02 -.435E+02 -.685E+00 -.992E+00 0.248E+01 0.316E-04 0.449E-04 0.881E-06
-.405E+02 -.321E+02 -.212E+02 0.431E+02 0.338E+02 0.237E+02 -.217E+01 -.140E+01 -.217E+01 -.206E-05 0.201E-04 -.182E-04
0.245E+02 -.373E+02 0.232E+00 -.256E+02 0.369E+02 0.168E+01 0.119E+01 0.198E+01 -.347E+01 0.192E-04 0.100E-03 -.828E-05
-----------------------------------------------------------------------------------------------
0.162E+02 -.142E+02 -.108E+02 -.178E-13 -.121E-12 0.373E-13 -.162E+02 0.142E+02 0.108E+02 0.514E-03 -.542E-03 0.466E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68729 2.26410 4.81602 0.147480 0.001058 -0.020876
5.44002 4.69398 3.95899 -0.035421 -0.150284 0.228299
3.32323 3.67041 6.66846 0.059840 -0.904147 -0.048818
3.59346 6.04645 5.57740 0.604167 -0.759328 -0.334669
3.31907 2.32815 5.72317 -0.002298 0.007458 0.090472
5.97312 3.19767 4.38478 0.083041 -0.444324 0.189863
2.89779 5.23535 6.85668 0.370933 -0.531905 -0.309772
4.97779 6.21420 4.42722 -0.412428 -0.565571 0.237562
3.29402 1.11853 6.59203 -0.011726 0.065743 -0.013231
2.15850 2.35346 4.78547 -0.032934 0.020075 0.047770
6.66004 2.44093 3.27776 -0.238993 0.445214 0.043489
6.93180 3.31043 5.53419 -0.133619 0.092406 -0.064004
1.40718 5.19057 7.03496 0.056984 0.534394 -0.634879
3.39308 5.56529 8.21042 0.366278 0.521913 -0.035434
3.51960 7.93692 4.20450 -0.316187 -0.048077 0.831221
5.25875 6.83767 3.01809 -1.042607 -0.092030 1.017852
5.91850 6.82055 5.35544 0.441643 0.299332 0.332450
3.34764 7.50054 4.88501 0.095847 1.508073 -1.557295
-----------------------------------------------------------------------------------
total drift: 0.016110 0.009873 0.000447
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.5245761163 eV
energy without entropy= -89.5558953316 energy(sigma->0) = -89.53501585
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.238 2.970 0.005 4.213
2 1.237 2.966 0.005 4.208
3 1.235 2.983 0.005 4.224
4 1.239 2.926 0.004 4.169
5 0.672 0.957 0.307 1.936
6 0.669 0.948 0.301 1.919
7 0.670 0.948 0.301 1.918
8 0.665 0.866 0.248 1.780
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.149 0.001 0.000 0.150
12 0.151 0.001 0.000 0.151
13 0.150 0.001 0.000 0.150
14 0.153 0.001 0.000 0.154
15 0.153 0.001 0.000 0.154
16 0.141 0.001 0.000 0.142
17 0.156 0.001 0.000 0.157
18 0.139 0.002 0.000 0.140
--------------------------------------------------
tot 9.12 15.57 1.18 25.87
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 157.752
User time (sec): 156.993
System time (sec): 0.760
Elapsed time (sec): 157.942
Maximum memory used (kb): 890576.
Average memory used (kb): N/A
Minor page faults: 122002
Major page faults: 0
Voluntary context switches: 3403