iterations/neb0_image07_iter203_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 05:57:52
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 0.473 0.233 0.496- 5 1.64 6 1.64
2 0.598 0.463 0.422- 8 1.64 6 1.64
3 0.307 0.349 0.678- 7 1.65 5 1.65
4 0.352 0.547 0.504- 7 1.65 8 1.66
5 0.333 0.218 0.580- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.615 0.302 0.452- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.291 0.511 0.653- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.496 0.591 0.435- 16 1.48 17 1.49 2 1.64 4 1.66
9 0.344 0.099 0.667- 5 1.48
10 0.221 0.209 0.482- 5 1.49
11 0.662 0.235 0.327- 6 1.49
12 0.714 0.288 0.563- 6 1.49
13 0.148 0.550 0.652- 7 1.49
14 0.368 0.581 0.759- 7 1.49
15 0.344 0.912 0.500- 18 0.75
16 0.468 0.640 0.298- 8 1.48
17 0.559 0.693 0.524- 8 1.49
18 0.315 0.854 0.538- 15 0.75
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)
0.473153330 0.232533920 0.495517310
0.597963220 0.462805990 0.422100950
0.307070310 0.348871090 0.678321940
0.352227340 0.546813800 0.504410090
0.333448840 0.218462500 0.580462390
0.615484850 0.301944650 0.451527800
0.290994660 0.510613300 0.652931710
0.495973060 0.591030700 0.435320070
0.344326110 0.098712190 0.667360850
0.221496120 0.208561140 0.482466330
0.661754790 0.234805310 0.326799510
0.713682130 0.287779210 0.562775590
0.147767360 0.549827530 0.651890230
0.368018170 0.580917920 0.759394920
0.344242660 0.912105220 0.499593230
0.468064510 0.639754180 0.298233000
0.559136820 0.692545240 0.523740470
0.315281670 0.854433920 0.538211400
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)
0.47315333 0.23253392 0.49551731
0.59796322 0.46280599 0.42210095
0.30707031 0.34887109 0.67832194
0.35222734 0.54681380 0.50441009
0.33344884 0.21846250 0.58046239
0.61548485 0.30194465 0.45152780
0.29099466 0.51061330 0.65293171
0.49597306 0.59103070 0.43532007
0.34432611 0.09871219 0.66736085
0.22149612 0.20856114 0.48246633
0.66175479 0.23480531 0.32679951
0.71368213 0.28777921 0.56277559
0.14776736 0.54982753 0.65189023
0.36801817 0.58091792 0.75939492
0.34424266 0.91210522 0.49959323
0.46806451 0.63975418 0.29823300
0.55913682 0.69254524 0.52374047
0.31528167 0.85443392 0.53821140
position of ions in cartesian coordinates (Angst):
4.73153330 2.32533920 4.95517310
5.97963220 4.62805990 4.22100950
3.07070310 3.48871090 6.78321940
3.52227340 5.46813800 5.04410090
3.33448840 2.18462500 5.80462390
6.15484850 3.01944650 4.51527800
2.90994660 5.10613300 6.52931710
4.95973060 5.91030700 4.35320070
3.44326110 0.98712190 6.67360850
2.21496120 2.08561140 4.82466330
6.61754790 2.34805310 3.26799510
7.13682130 2.87779210 5.62775590
1.47767360 5.49827530 6.51890230
3.68018170 5.80917920 7.59394920
3.44242660 9.12105220 4.99593230
4.68064510 6.39754180 2.98233000
5.59136820 6.92545240 5.23740470
3.15281670 8.54433920 5.38211400
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1342
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) : 0.3710172E+03 (-0.1432119E+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 = 1100.17382655
-Hartree energ DENC = -2891.99847690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14052506
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00193818
eigenvalues EBANDS = -270.02155139
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.01720313 eV
energy without entropy = 371.01914131 energy(sigma->0) = 371.01784919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3675342E+03 (-0.3552366E+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 = 1100.17382655
-Hartree energ DENC = -2891.99847690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14052506
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00944480
eigenvalues EBANDS = -637.56709332
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.48304418 eV
energy without entropy = 3.47359938 energy(sigma->0) = 3.47989591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.1000190E+03 (-0.9971337E+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 = 1100.17382655
-Hartree energ DENC = -2891.99847690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14052506
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01506056
eigenvalues EBANDS = -737.59167276
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.53591949 eV
energy without entropy = -96.55098006 energy(sigma->0) = -96.54093968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4548214E+01 (-0.4535549E+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 = 1100.17382655
-Hartree energ DENC = -2891.99847690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14052506
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01864141
eigenvalues EBANDS = -742.14346714
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.08413303 eV
energy without entropy = -101.10277444 energy(sigma->0) = -101.09034683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9123481E-01 (-0.9117822E-01)
number of electron 49.9999986 magnetization
augmentation part 2.6913017 magnetization
Broyden mixing:
rms(total) = 0.22615E+01 rms(broyden)= 0.22606E+01
rms(prec ) = 0.27635E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.17382655
-Hartree energ DENC = -2891.99847690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14052506
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01831928
eigenvalues EBANDS = -742.23437982
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.17536784 eV
energy without entropy = -101.19368712 energy(sigma->0) = -101.18147427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8598928E+01 (-0.3068843E+01)
number of electron 49.9999990 magnetization
augmentation part 2.1231625 magnetization
Broyden mixing:
rms(total) = 0.11839E+01 rms(broyden)= 0.11835E+01
rms(prec ) = 0.13158E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1898
1.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.17382655
-Hartree energ DENC = -2993.38514119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.94231774
PAW double counting = 3147.39867029 -3085.77389355
entropy T*S EENTRO = 0.01971710
eigenvalues EBANDS = -637.58708791
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.57643978 eV
energy without entropy = -92.59615688 energy(sigma->0) = -92.58301215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8463131E+00 (-0.1728264E+00)
number of electron 49.9999991 magnetization
augmentation part 2.0375950 magnetization
Broyden mixing:
rms(total) = 0.47944E+00 rms(broyden)= 0.47937E+00
rms(prec ) = 0.58298E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2780
1.1146 1.4414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.17382655
-Hartree energ DENC = -3019.70588577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09891445
PAW double counting = 4846.83519951 -4785.33012758
entropy T*S EENTRO = 0.01788907
eigenvalues EBANDS = -612.45509413
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.73012671 eV
energy without entropy = -91.74801578 energy(sigma->0) = -91.73608973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3719691E+00 (-0.5348770E-01)
number of electron 49.9999990 magnetization
augmentation part 2.0574491 magnetization
Broyden mixing:
rms(total) = 0.16218E+00 rms(broyden)= 0.16217E+00
rms(prec ) = 0.22116E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4729
2.1954 1.1116 1.1116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.17382655
-Hartree energ DENC = -3035.25066660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.38714109
PAW double counting = 5612.24075745 -5550.74460871
entropy T*S EENTRO = 0.01580875
eigenvalues EBANDS = -597.81556736
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35815763 eV
energy without entropy = -91.37396638 energy(sigma->0) = -91.36342722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8122660E-01 (-0.1292607E-01)
number of electron 49.9999990 magnetization
augmentation part 2.0590039 magnetization
Broyden mixing:
rms(total) = 0.41946E-01 rms(broyden)= 0.41925E-01
rms(prec ) = 0.84703E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5732
2.4374 1.0952 1.0952 1.6650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.17382655
-Hartree energ DENC = -3050.99623414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38476649
PAW double counting = 5910.04772840 -5848.60622457
entropy T*S EENTRO = 0.01528674
eigenvalues EBANDS = -582.93123169
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27693103 eV
energy without entropy = -91.29221777 energy(sigma->0) = -91.28202661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8673483E-02 (-0.4095917E-02)
number of electron 49.9999990 magnetization
augmentation part 2.0491001 magnetization
Broyden mixing:
rms(total) = 0.29022E-01 rms(broyden)= 0.29012E-01
rms(prec ) = 0.52400E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6573
2.4991 2.4991 0.9599 1.1643 1.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.17382655
-Hartree energ DENC = -3060.61678892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76005799
PAW double counting = 5924.01643948 -5862.58763391
entropy T*S EENTRO = 0.01569012
eigenvalues EBANDS = -573.66500005
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26825755 eV
energy without entropy = -91.28394767 energy(sigma->0) = -91.27348759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4444317E-02 (-0.1207125E-02)
number of electron 49.9999990 magnetization
augmentation part 2.0559504 magnetization
Broyden mixing:
rms(total) = 0.14638E-01 rms(broyden)= 0.14630E-01
rms(prec ) = 0.29827E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6209
2.7415 2.0340 1.6571 0.9636 1.1646 1.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.17382655
-Hartree energ DENC = -3062.20657925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67921775
PAW double counting = 5842.53147757 -5781.05729634
entropy T*S EENTRO = 0.01595529
eigenvalues EBANDS = -572.04445463
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27270187 eV
energy without entropy = -91.28865715 energy(sigma->0) = -91.27802030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2713678E-02 (-0.2373668E-03)
number of electron 49.9999990 magnetization
augmentation part 2.0552049 magnetization
Broyden mixing:
rms(total) = 0.92063E-02 rms(broyden)= 0.92057E-02
rms(prec ) = 0.18771E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8082
3.7195 2.5557 2.0795 1.1542 1.1542 0.9573 1.0368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.17382655
-Hartree energ DENC = -3064.97245961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77987612
PAW double counting = 5865.86782688 -5804.39445155
entropy T*S EENTRO = 0.01581500
eigenvalues EBANDS = -569.38100013
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27541555 eV
energy without entropy = -91.29123055 energy(sigma->0) = -91.28068721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.4042537E-02 (-0.1825928E-03)
number of electron 49.9999990 magnetization
augmentation part 2.0538337 magnetization
Broyden mixing:
rms(total) = 0.53121E-02 rms(broyden)= 0.53093E-02
rms(prec ) = 0.95752E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7245
3.7621 2.4027 2.2234 0.9391 1.1202 1.1202 1.1143 1.1143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.17382655
-Hartree energ DENC = -3066.85960483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79592233
PAW double counting = 5861.90646026 -5800.42895010
entropy T*S EENTRO = 0.01577024
eigenvalues EBANDS = -567.51803371
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27945808 eV
energy without entropy = -91.29522832 energy(sigma->0) = -91.28471483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.2345286E-02 (-0.5195234E-04)
number of electron 49.9999990 magnetization
augmentation part 2.0547253 magnetization
Broyden mixing:
rms(total) = 0.34926E-02 rms(broyden)= 0.34910E-02
rms(prec ) = 0.65113E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8618
5.0815 2.4690 2.4690 0.9199 1.0305 1.2473 1.2473 1.1459 1.1459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.17382655
-Hartree energ DENC = -3067.09724976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79238767
PAW double counting = 5862.71612386 -5801.23853542
entropy T*S EENTRO = 0.01600928
eigenvalues EBANDS = -567.27951674
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28180337 eV
energy without entropy = -91.29781265 energy(sigma->0) = -91.28713980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.2298319E-02 (-0.4497414E-04)
number of electron 49.9999990 magnetization
augmentation part 2.0536236 magnetization
Broyden mixing:
rms(total) = 0.32431E-02 rms(broyden)= 0.32412E-02
rms(prec ) = 0.48222E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8905
5.8805 2.7559 2.0807 2.0807 1.1282 1.1282 0.9419 0.9419 0.9837 0.9837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.17382655
-Hartree energ DENC = -3067.56640809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80215718
PAW double counting = 5868.93729450 -5807.46392164
entropy T*S EENTRO = 0.01605662
eigenvalues EBANDS = -566.81825800
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28410169 eV
energy without entropy = -91.30015831 energy(sigma->0) = -91.28945389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9302702E-03 (-0.1236550E-04)
number of electron 49.9999990 magnetization
augmentation part 2.0538215 magnetization
Broyden mixing:
rms(total) = 0.12920E-02 rms(broyden)= 0.12913E-02
rms(prec ) = 0.23561E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9976
6.7746 3.1041 2.5237 1.9242 1.2294 0.9506 1.0147 1.1621 1.1621 1.0641
1.0641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.17382655
-Hartree energ DENC = -3067.50905243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79312023
PAW double counting = 5865.82311013 -5804.34842556
entropy T*S EENTRO = 0.01596509
eigenvalues EBANDS = -566.86872717
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28503196 eV
energy without entropy = -91.30099705 energy(sigma->0) = -91.29035365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.8405837E-03 (-0.1594976E-04)
number of electron 49.9999990 magnetization
augmentation part 2.0539630 magnetization
Broyden mixing:
rms(total) = 0.17855E-02 rms(broyden)= 0.17844E-02
rms(prec ) = 0.23454E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0052
7.0821 3.4428 2.5393 2.1773 1.5266 1.0558 1.0558 1.1486 1.1486 0.9356
0.9751 0.9751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.17382655
-Hartree energ DENC = -3067.48209499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79140424
PAW double counting = 5865.98897223 -5804.51342737
entropy T*S EENTRO = 0.01589747
eigenvalues EBANDS = -566.89560185
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28587254 eV
energy without entropy = -91.30177001 energy(sigma->0) = -91.29117170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.1916885E-03 (-0.3783434E-05)
number of electron 49.9999990 magnetization
augmentation part 2.0539808 magnetization
Broyden mixing:
rms(total) = 0.79917E-03 rms(broyden)= 0.79873E-03
rms(prec ) = 0.10161E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9048
7.1274 3.4585 2.4412 2.2982 1.4656 1.0414 1.0414 1.1211 1.1211 1.0055
1.0055 0.9138 0.7213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.17382655
-Hartree energ DENC = -3067.45491430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78921136
PAW double counting = 5864.66903278 -5803.19325830
entropy T*S EENTRO = 0.01597278
eigenvalues EBANDS = -566.92108629
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28606423 eV
energy without entropy = -91.30203701 energy(sigma->0) = -91.29138849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 541
total energy-change (2. order) :-0.4729746E-04 (-0.1700864E-05)
number of electron 49.9999990 magnetization
augmentation part 2.0540368 magnetization
Broyden mixing:
rms(total) = 0.53755E-03 rms(broyden)= 0.53715E-03
rms(prec ) = 0.74323E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9744
7.4426 4.0879 2.6293 2.2947 1.8598 1.0500 1.0500 1.1329 1.1329 1.1140
1.1140 0.9234 0.9234 0.8865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.17382655
-Hartree energ DENC = -3067.44240156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78852075
PAW double counting = 5864.49489743 -5803.01895749
entropy T*S EENTRO = 0.01597479
eigenvalues EBANDS = -566.93312319
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28611153 eV
energy without entropy = -91.30208632 energy(sigma->0) = -91.29143646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.9241547E-04 (-0.9218212E-06)
number of electron 49.9999990 magnetization
augmentation part 2.0539362 magnetization
Broyden mixing:
rms(total) = 0.23057E-03 rms(broyden)= 0.23033E-03
rms(prec ) = 0.33221E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9775
7.6554 4.4689 2.6845 2.4840 1.9692 1.0721 1.0721 1.1497 1.1497 1.0844
1.0844 0.9221 0.9146 0.9758 0.9758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.17382655
-Hartree energ DENC = -3067.44725117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78942377
PAW double counting = 5864.84036526 -5803.36459520
entropy T*S EENTRO = 0.01596466
eigenvalues EBANDS = -566.92908900
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28620394 eV
energy without entropy = -91.30216861 energy(sigma->0) = -91.29152550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2629943E-04 (-0.3584856E-06)
number of electron 49.9999990 magnetization
augmentation part 2.0538840 magnetization
Broyden mixing:
rms(total) = 0.16561E-03 rms(broyden)= 0.16549E-03
rms(prec ) = 0.22743E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9959
7.8003 4.8235 2.8411 2.5997 1.9941 1.0288 1.0288 1.4494 1.2044 1.2044
1.1417 1.1417 0.9811 0.9811 0.9416 0.7734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.17382655
-Hartree energ DENC = -3067.44934228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78965449
PAW double counting = 5864.88238163 -5803.40662046
entropy T*S EENTRO = 0.01595549
eigenvalues EBANDS = -566.92723685
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28623024 eV
energy without entropy = -91.30218573 energy(sigma->0) = -91.29154874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 414
total energy-change (2. order) :-0.1346100E-04 (-0.1658423E-06)
number of electron 49.9999990 magnetization
augmentation part 2.0538729 magnetization
Broyden mixing:
rms(total) = 0.10946E-03 rms(broyden)= 0.10942E-03
rms(prec ) = 0.13864E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0046
7.9762 4.9435 3.0649 2.6078 2.1610 1.9372 1.0668 1.0668 1.1176 1.1176
1.0983 1.0983 1.0636 1.0636 0.9330 0.9330 0.8281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.17382655
-Hartree energ DENC = -3067.44889422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78964871
PAW double counting = 5864.82951823 -5803.35380831
entropy T*S EENTRO = 0.01595950
eigenvalues EBANDS = -566.92764536
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28624370 eV
energy without entropy = -91.30220320 energy(sigma->0) = -91.29156354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3193063E-05 (-0.1018612E-06)
number of electron 49.9999990 magnetization
augmentation part 2.0538729 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.17382655
-Hartree energ DENC = -3067.45026339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78969673
PAW double counting = 5864.82566771 -5803.35001605
entropy T*S EENTRO = 0.01596608
eigenvalues EBANDS = -566.92627571
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28624690 eV
energy without entropy = -91.30221297 energy(sigma->0) = -91.29156892
--------------------------------------------------------------------------------------------------------
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 -79.7244 2 -79.7109 3 -79.6728 4 -79.7412 5 -93.1278
6 -93.1727 7 -93.1541 8 -93.1705 9 -39.6725 10 -39.6256
11 -39.6798 12 -39.6340 13 -39.7527 14 -39.7390 15 -40.5630
16 -39.7661 17 -39.7071 18 -40.5563
E-fermi : -5.7184 XC(G=0): -2.5796 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3394 2.00000
2 -23.8109 2.00000
3 -23.7665 2.00000
4 -23.2482 2.00000
5 -14.2197 2.00000
6 -13.0866 2.00000
7 -12.9597 2.00000
8 -11.0242 2.00000
9 -10.3675 2.00000
10 -9.6213 2.00000
11 -9.3677 2.00000
12 -9.2955 2.00000
13 -9.1879 2.00000
14 -9.0472 2.00000
15 -8.7297 2.00000
16 -8.6447 2.00000
17 -8.1186 2.00000
18 -7.6750 2.00000
19 -7.5151 2.00000
20 -7.2211 2.00000
21 -7.0293 2.00000
22 -6.8920 2.00000
23 -6.2783 2.00055
24 -6.1273 2.01380
25 -5.8761 1.97413
26 0.1883 0.00000
27 0.3560 0.00000
28 0.5449 0.00000
29 0.5873 0.00000
30 0.7124 0.00000
31 1.1701 0.00000
32 1.3828 0.00000
33 1.5163 0.00000
34 1.5475 0.00000
35 1.7593 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3398 2.00000
2 -23.8114 2.00000
3 -23.7668 2.00000
4 -23.2488 2.00000
5 -14.2199 2.00000
6 -13.0871 2.00000
7 -12.9601 2.00000
8 -11.0247 2.00000
9 -10.3662 2.00000
10 -9.6226 2.00000
11 -9.3674 2.00000
12 -9.2968 2.00000
13 -9.1900 2.00000
14 -9.0473 2.00000
15 -8.7289 2.00000
16 -8.6457 2.00000
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18 -7.6764 2.00000
19 -7.5164 2.00000
20 -7.2212 2.00000
21 -7.0303 2.00000
22 -6.8926 2.00000
23 -6.2783 2.00055
24 -6.1267 2.01395
25 -5.8815 1.98784
26 0.3036 0.00000
27 0.3372 0.00000
28 0.4974 0.00000
29 0.7129 0.00000
30 0.7876 0.00000
31 0.9528 0.00000
32 1.2923 0.00000
33 1.4874 0.00000
34 1.5346 0.00000
35 1.7305 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3397 2.00000
2 -23.8114 2.00000
3 -23.7670 2.00000
4 -23.2488 2.00000
5 -14.2192 2.00000
6 -13.0889 2.00000
7 -12.9610 2.00000
8 -11.0242 2.00000
9 -10.2970 2.00000
10 -9.6873 2.00000
11 -9.4992 2.00000
12 -9.3329 2.00000
13 -9.2079 2.00000
14 -8.8371 2.00000
15 -8.7270 2.00000
16 -8.6372 2.00000
17 -8.1481 2.00000
18 -7.6752 2.00000
19 -7.5143 2.00000
20 -7.2164 2.00000
21 -7.0416 2.00000
22 -6.9007 2.00000
23 -6.2745 2.00060
24 -6.1273 2.01382
25 -5.8789 1.98152
26 0.2623 0.00000
27 0.2937 0.00000
28 0.5149 0.00000
29 0.5601 0.00000
30 0.9539 0.00000
31 0.9893 0.00000
32 1.3452 0.00000
33 1.5751 0.00000
34 1.7084 0.00000
35 1.8088 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3398 2.00000
2 -23.8115 2.00000
3 -23.7668 2.00000
4 -23.2489 2.00000
5 -14.2198 2.00000
6 -13.0870 2.00000
7 -12.9599 2.00000
8 -11.0248 2.00000
9 -10.3675 2.00000
10 -9.6219 2.00000
11 -9.3682 2.00000
12 -9.2961 2.00000
13 -9.1885 2.00000
14 -9.0480 2.00000
15 -8.7305 2.00000
16 -8.6444 2.00000
17 -8.1194 2.00000
18 -7.6759 2.00000
19 -7.5158 2.00000
20 -7.2220 2.00000
21 -7.0285 2.00000
22 -6.8929 2.00000
23 -6.2805 2.00052
24 -6.1273 2.01380
25 -5.8777 1.97841
26 0.2376 0.00000
27 0.4567 0.00000
28 0.5196 0.00000
29 0.6996 0.00000
30 0.7113 0.00000
31 0.7917 0.00000
32 1.3461 0.00000
33 1.4505 0.00000
34 1.6996 0.00000
35 1.7451 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3397 2.00000
2 -23.8115 2.00000
3 -23.7669 2.00000
4 -23.2488 2.00000
5 -14.2191 2.00000
6 -13.0891 2.00000
7 -12.9610 2.00000
8 -11.0241 2.00000
9 -10.2953 2.00000
10 -9.6874 2.00000
11 -9.4997 2.00000
12 -9.3333 2.00000
13 -9.2097 2.00000
14 -8.8362 2.00000
15 -8.7259 2.00000
16 -8.6378 2.00000
17 -8.1478 2.00000
18 -7.6754 2.00000
19 -7.5147 2.00000
20 -7.2157 2.00000
21 -7.0420 2.00000
22 -6.9003 2.00000
23 -6.2738 2.00061
24 -6.1262 2.01406
25 -5.8837 1.99303
26 0.2981 0.00000
27 0.3582 0.00000
28 0.4933 0.00000
29 0.6522 0.00000
30 0.9431 0.00000
31 1.0416 0.00000
32 1.3956 0.00000
33 1.4203 0.00000
34 1.5201 0.00000
35 1.6451 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3398 2.00000
2 -23.8113 2.00000
3 -23.7669 2.00000
4 -23.2488 2.00000
5 -14.2191 2.00000
6 -13.0889 2.00000
7 -12.9610 2.00000
8 -11.0240 2.00000
9 -10.2967 2.00000
10 -9.6873 2.00000
11 -9.4994 2.00000
12 -9.3328 2.00000
13 -9.2082 2.00000
14 -8.8370 2.00000
15 -8.7271 2.00000
16 -8.6367 2.00000
17 -8.1485 2.00000
18 -7.6752 2.00000
19 -7.5144 2.00000
20 -7.2164 2.00000
21 -7.0404 2.00000
22 -6.9004 2.00000
23 -6.2761 2.00058
24 -6.1265 2.01399
25 -5.8798 1.98361
26 0.2180 0.00000
27 0.3470 0.00000
28 0.5782 0.00000
29 0.6376 0.00000
30 0.9268 0.00000
31 1.1139 0.00000
32 1.2715 0.00000
33 1.4332 0.00000
34 1.4926 0.00000
35 1.7248 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3398 2.00000
2 -23.8114 2.00000
3 -23.7668 2.00000
4 -23.2489 2.00000
5 -14.2199 2.00000
6 -13.0870 2.00000
7 -12.9600 2.00000
8 -11.0247 2.00000
9 -10.3659 2.00000
10 -9.6228 2.00000
11 -9.3675 2.00000
12 -9.2968 2.00000
13 -9.1901 2.00000
14 -9.0476 2.00000
15 -8.7288 2.00000
16 -8.6450 2.00000
17 -8.1194 2.00000
18 -7.6760 2.00000
19 -7.5164 2.00000
20 -7.2212 2.00000
21 -7.0291 2.00000
22 -6.8926 2.00000
23 -6.2797 2.00053
24 -6.1258 2.01416
25 -5.8828 1.99092
26 0.2710 0.00000
27 0.4273 0.00000
28 0.4917 0.00000
29 0.7335 0.00000
30 0.9271 0.00000
31 0.9608 0.00000
32 1.1818 0.00000
33 1.3639 0.00000
34 1.6395 0.00000
35 1.6758 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3393 2.00000
2 -23.8110 2.00000
3 -23.7665 2.00000
4 -23.2484 2.00000
5 -14.2190 2.00000
6 -13.0888 2.00000
7 -12.9607 2.00000
8 -11.0237 2.00000
9 -10.2948 2.00000
10 -9.6871 2.00000
11 -9.4995 2.00000
12 -9.3329 2.00000
13 -9.2098 2.00000
14 -8.8357 2.00000
15 -8.7256 2.00000
16 -8.6369 2.00000
17 -8.1479 2.00000
18 -7.6748 2.00000
19 -7.5142 2.00000
20 -7.2148 2.00000
21 -7.0403 2.00000
22 -6.8995 2.00000
23 -6.2748 2.00060
24 -6.1247 2.01442
25 -5.8841 1.99398
26 0.2387 0.00000
27 0.3933 0.00000
28 0.5407 0.00000
29 0.6665 0.00000
30 1.0817 0.00000
31 1.1877 0.00000
32 1.3732 0.00000
33 1.4349 0.00000
34 1.5094 0.00000
35 1.6653 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
13.688 -16.773 -0.027 -0.020 -0.001 0.034 0.025 0.001
-16.773 20.582 0.034 0.026 0.001 -0.043 -0.032 -0.002
-0.027 0.034 -10.247 0.013 -0.040 12.658 -0.017 0.053
-0.020 0.026 0.013 -10.255 0.062 -0.017 12.669 -0.083
-0.001 0.001 -0.040 0.062 -10.361 0.053 -0.083 12.810
0.034 -0.043 12.658 -0.017 0.053 -15.555 0.023 -0.072
0.025 -0.032 -0.017 12.669 -0.083 0.023 -15.570 0.112
0.001 -0.002 0.053 -0.083 12.810 -0.072 0.112 -15.759
total augmentation occupancy for first ion, spin component: 1
3.021 0.579 0.093 0.069 0.002 0.038 0.028 0.001
0.579 0.139 0.087 0.065 0.003 0.017 0.013 0.001
0.093 0.087 2.252 -0.032 0.079 0.269 -0.019 0.054
0.069 0.065 -0.032 2.289 -0.121 -0.019 0.285 -0.085
0.002 0.003 0.079 -0.121 2.489 0.054 -0.085 0.427
0.038 0.017 0.269 -0.019 0.054 0.036 -0.006 0.016
0.028 0.013 -0.019 0.285 -0.085 -0.006 0.041 -0.024
0.001 0.001 0.054 -0.085 0.427 0.016 -0.024 0.082
------------------------ 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 328.90504 1134.53179 -363.26512 -66.61689 -134.03193 -698.07359
Hartree 984.39114 1610.12334 472.93342 -50.28340 -87.75869 -453.30561
E(xc) -204.41190 -204.01694 -204.80612 0.05582 -0.17294 -0.63009
Local -1888.30656 -3305.66506 -699.86064 118.50470 215.06277 1127.61529
n-local 14.73070 14.85659 15.73810 -1.01572 0.83388 1.00454
augment 7.41129 6.98057 7.87913 0.07645 0.09490 0.74387
Kinetic 746.42897 733.51827 760.63693 -0.79542 5.80768 22.66580
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3182643 -2.1383792 -3.2112369 -0.0744586 -0.1643372 0.0202056
in kB -5.3164479 -3.4260626 -5.1449709 -0.1192960 -0.2632974 0.0323729
external PRESSURE = -4.6291605 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 0.174E+03 0.601E+02 0.358E+02 -.185E+03 -.683E+02 0.530E+00 0.111E+02 0.822E+01 0.231E-05 -.327E-04 0.161E-04
-.187E+03 -.673E+02 0.105E+03 0.203E+03 0.736E+02 -.113E+03 -.164E+02 -.631E+01 0.831E+01 0.166E-03 -.199E-04 -.110E-03
0.972E+02 0.590E+02 -.210E+03 -.987E+02 -.656E+02 0.233E+03 0.156E+01 0.650E+01 -.233E+02 -.103E-03 -.363E-04 -.102E-03
0.126E+03 -.121E+03 0.823E+02 -.142E+03 0.120E+03 -.979E+02 0.157E+02 0.128E+01 0.154E+02 -.885E-04 0.965E-04 -.335E-04
0.103E+03 0.149E+03 -.163E+02 -.105E+03 -.152E+03 0.162E+02 0.242E+01 0.271E+01 0.829E-01 -.486E-03 0.294E-03 0.558E-03
-.163E+03 0.910E+02 0.387E+02 0.166E+03 -.926E+02 -.387E+02 -.319E+01 0.151E+01 -.133E-01 0.436E-03 0.305E-03 -.150E-03
0.101E+03 -.111E+03 -.128E+03 -.101E+03 0.113E+03 0.130E+03 0.812E+00 -.195E+01 -.161E+01 0.907E-04 -.437E-03 0.322E-04
-.497E+02 -.161E+03 0.756E+02 0.504E+02 0.165E+03 -.762E+02 -.875E+00 -.324E+01 0.694E+00 -.272E-04 -.745E-04 -.529E-05
0.573E+01 0.414E+02 -.307E+02 -.552E+01 -.439E+02 0.326E+02 -.245E+00 0.261E+01 -.188E+01 -.186E-04 -.176E-04 0.134E-04
0.438E+02 0.192E+02 0.284E+02 -.462E+02 -.195E+02 -.305E+02 0.237E+01 0.201E+00 0.207E+01 -.336E-05 0.150E-05 0.280E-04
-.271E+02 0.264E+02 0.407E+02 0.281E+02 -.278E+02 -.433E+02 -.983E+00 0.143E+01 0.266E+01 0.191E-04 0.174E-05 -.156E-04
-.434E+02 0.131E+02 -.290E+02 0.455E+02 -.134E+02 0.313E+02 -.208E+01 0.286E+00 -.236E+01 0.147E-04 0.122E-04 -.727E-05
0.492E+02 -.200E+02 -.117E+02 -.523E+02 0.208E+02 0.117E+02 0.309E+01 -.853E+00 0.353E-01 0.104E-04 -.101E-04 0.202E-04
-.114E+02 -.291E+02 -.458E+02 0.130E+02 0.306E+02 0.481E+02 -.163E+01 -.148E+01 -.227E+01 -.294E-06 0.819E-05 0.265E-04
-.104E+01 -.126E+02 0.142E+02 0.296E+01 0.164E+02 -.168E+02 -.194E+01 -.386E+01 0.258E+01 0.121E-04 -.186E-04 0.271E-04
0.349E+01 -.270E+02 0.483E+02 -.414E+01 0.281E+02 -.513E+02 0.604E+00 -.104E+01 0.300E+01 0.723E-05 0.133E-04 -.213E-04
-.278E+02 -.410E+02 -.183E+02 0.292E+02 0.432E+02 0.201E+02 -.134E+01 -.217E+01 -.190E+01 -.256E-04 0.184E-04 -.474E-05
0.168E+02 0.661E+01 -.108E+02 -.187E+02 -.104E+02 0.134E+02 0.195E+01 0.384E+01 -.259E+01 0.345E-04 0.240E-04 0.614E-05
-----------------------------------------------------------------------------------------------
-.363E+00 -.106E+02 -.721E+01 -.675E-13 0.799E-13 -.124E-13 0.358E+00 0.105E+02 0.720E+01 0.403E-04 0.128E-03 0.278E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73153 2.32534 4.95517 0.103779 0.036449 -0.036210
5.97963 4.62806 4.22101 -0.102186 -0.073802 0.026567
3.07070 3.48871 6.78322 0.025842 -0.094432 -0.012638
3.52227 5.46814 5.04410 0.176173 0.176400 -0.154798
3.33449 2.18463 5.80462 -0.014643 0.008846 0.022855
6.15485 3.01945 4.51528 -0.033935 -0.057861 0.044512
2.90995 5.10613 6.52932 -0.002383 0.030323 0.018592
4.95973 5.91031 4.35320 -0.083772 -0.096453 0.090148
3.44326 0.98712 6.67361 -0.037651 0.050555 0.042218
2.21496 2.08561 4.82466 0.036365 -0.058651 0.014371
6.61755 2.34805 3.26800 -0.022062 0.053390 0.064404
7.13682 2.87779 5.62776 -0.006873 -0.046090 -0.029074
1.47767 5.49828 6.51890 -0.024905 -0.036180 0.035827
3.68018 5.80918 7.59395 -0.027485 0.014903 -0.006149
3.44243 9.12105 4.99593 -0.017811 -0.076525 0.002777
4.68065 6.39754 2.98233 -0.047794 0.092836 -0.011338
5.59137 6.92545 5.23740 0.077452 0.047916 -0.061004
3.15282 8.54434 5.38211 0.001890 0.028376 -0.051060
-----------------------------------------------------------------------------------
total drift: -0.004767 -0.006660 -0.009980
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2862468965 eV
energy without entropy= -91.3022129728 energy(sigma->0) = -91.29156892
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.981 0.004 4.217
2 1.236 2.973 0.005 4.214
3 1.240 2.964 0.006 4.209
4 1.239 2.964 0.005 4.209
5 0.673 0.954 0.304 1.931
6 0.671 0.951 0.306 1.927
7 0.676 0.961 0.303 1.940
8 0.674 0.954 0.302 1.930
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.152
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.71 1.24 26.12
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.489
User time (sec): 161.581
System time (sec): 0.908
Elapsed time (sec): 162.784
Maximum memory used (kb): 889504.
Average memory used (kb): N/A
Minor page faults: 157761
Major page faults: 0
Voluntary context switches: 4806