./iterations/neb0_image01_iter117_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 01:56:15
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 0.467 0.244 0.474- 6 1.64 5 1.64
2 0.553 0.476 0.364- 6 1.64 8 1.65
3 0.330 0.380 0.662- 5 1.64 7 1.65
4 0.267 0.644 0.623- 18 0.98 7 1.65
5 0.328 0.250 0.561- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.599 0.333 0.430- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.262 0.515 0.726- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.532 0.639 0.371- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.321 0.126 0.643- 5 1.49
10 0.213 0.259 0.467- 5 1.49
11 0.670 0.254 0.326- 6 1.48
12 0.684 0.358 0.550- 6 1.49
13 0.118 0.491 0.748- 7 1.48
14 0.336 0.543 0.852- 7 1.49
15 0.391 0.673 0.339- 8 1.49
16 0.623 0.705 0.273- 8 1.49
17 0.563 0.689 0.509- 8 1.50
18 0.351 0.694 0.615- 4 0.98
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)
0.467205480 0.244407770 0.473735790
0.553424190 0.475821510 0.363743800
0.330405000 0.379603040 0.661531360
0.267284490 0.643624220 0.622795530
0.328117970 0.249878410 0.561014320
0.598618280 0.332706840 0.429854240
0.262221640 0.515023020 0.725677430
0.532280030 0.638847360 0.370809300
0.320722190 0.125968260 0.642978510
0.213164020 0.259362500 0.466770620
0.670212050 0.254077430 0.326420740
0.683761850 0.357882500 0.549702830
0.117612400 0.491387520 0.748059950
0.336481330 0.543252370 0.851736010
0.390861030 0.673348030 0.338705260
0.623347070 0.704883110 0.273154350
0.563351200 0.688658740 0.508924670
0.351015890 0.693785340 0.615443290
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)
0.46720548 0.24440777 0.47373579
0.55342419 0.47582151 0.36374380
0.33040500 0.37960304 0.66153136
0.26728449 0.64362422 0.62279553
0.32811797 0.24987841 0.56101432
0.59861828 0.33270684 0.42985424
0.26222164 0.51502302 0.72567743
0.53228003 0.63884736 0.37080930
0.32072219 0.12596826 0.64297851
0.21316402 0.25936250 0.46677062
0.67021205 0.25407743 0.32642074
0.68376185 0.35788250 0.54970283
0.11761240 0.49138752 0.74805995
0.33648133 0.54325237 0.85173601
0.39086103 0.67334803 0.33870526
0.62334707 0.70488311 0.27315435
0.56335120 0.68865874 0.50892467
0.35101589 0.69378534 0.61544329
position of ions in cartesian coordinates (Angst):
4.67205480 2.44407770 4.73735790
5.53424190 4.75821510 3.63743800
3.30405000 3.79603040 6.61531360
2.67284490 6.43624220 6.22795530
3.28117970 2.49878410 5.61014320
5.98618280 3.32706840 4.29854240
2.62221640 5.15023020 7.25677430
5.32280030 6.38847360 3.70809300
3.20722190 1.25968260 6.42978510
2.13164020 2.59362500 4.66770620
6.70212050 2.54077430 3.26420740
6.83761850 3.57882500 5.49702830
1.17612400 4.91387520 7.48059950
3.36481330 5.43252370 8.51736010
3.90861030 6.73348030 3.38705260
6.23347070 7.04883110 2.73154350
5.63351200 6.88658740 5.08924670
3.51015890 6.93785340 6.15443290
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1341
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3661787E+03 (-0.1429660E+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 = 863.48705427
-Hartree energ DENC = -2658.26482924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85826159
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00478189
eigenvalues EBANDS = -271.62180404
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.17871869 eV
energy without entropy = 366.18350058 energy(sigma->0) = 366.18031265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3628286E+03 (-0.3495685E+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 = 863.48705427
-Hartree energ DENC = -2658.26482924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85826159
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00297960
eigenvalues EBANDS = -634.45812888
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.35015533 eV
energy without entropy = 3.34717574 energy(sigma->0) = 3.34916213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9902314E+02 (-0.9867760E+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 = 863.48705427
-Hartree energ DENC = -2658.26482924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85826159
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02060572
eigenvalues EBANDS = -733.49889736
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.67298702 eV
energy without entropy = -95.69359274 energy(sigma->0) = -95.67985559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.4514294E+01 (-0.4504553E+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 = 863.48705427
-Hartree energ DENC = -2658.26482924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85826159
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02732075
eigenvalues EBANDS = -738.01990657
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18728121 eV
energy without entropy = -100.21460196 energy(sigma->0) = -100.19638812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9040705E-01 (-0.9035411E-01)
number of electron 49.9999978 magnetization
augmentation part 2.6693289 magnetization
Broyden mixing:
rms(total) = 0.22209E+01 rms(broyden)= 0.22199E+01
rms(prec ) = 0.27303E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.48705427
-Hartree energ DENC = -2658.26482924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85826159
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02685386
eigenvalues EBANDS = -738.10984674
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27768826 eV
energy without entropy = -100.30454212 energy(sigma->0) = -100.28663955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8597078E+01 (-0.3103059E+01)
number of electron 49.9999981 magnetization
augmentation part 2.1056996 magnetization
Broyden mixing:
rms(total) = 0.11668E+01 rms(broyden)= 0.11664E+01
rms(prec ) = 0.12995E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1677
1.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.48705427
-Hartree energ DENC = -2761.01742277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.61300071
PAW double counting = 3105.44630342 -3043.85621636
entropy T*S EENTRO = 0.01842008
eigenvalues EBANDS = -632.00690101
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68061047 eV
energy without entropy = -91.69903055 energy(sigma->0) = -91.68675050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8096895E+00 (-0.1817300E+00)
number of electron 49.9999981 magnetization
augmentation part 2.0201472 magnetization
Broyden mixing:
rms(total) = 0.48379E+00 rms(broyden)= 0.48372E+00
rms(prec ) = 0.58951E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2647
1.1369 1.3926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.48705427
-Hartree energ DENC = -2786.95156996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.68975575
PAW double counting = 4725.95173095 -4664.46883897
entropy T*S EENTRO = 0.01702698
eigenvalues EBANDS = -607.23123117
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87092095 eV
energy without entropy = -90.88794793 energy(sigma->0) = -90.87659661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3789483E+00 (-0.5612733E-01)
number of electron 49.9999981 magnetization
augmentation part 2.0432739 magnetization
Broyden mixing:
rms(total) = 0.16681E+00 rms(broyden)= 0.16680E+00
rms(prec ) = 0.22663E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4692
2.2068 1.1004 1.1004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.48705427
-Hartree energ DENC = -2801.95258643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.93451995
PAW double counting = 5446.35015337 -5384.86944148
entropy T*S EENTRO = 0.01650256
eigenvalues EBANDS = -593.09332610
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49197266 eV
energy without entropy = -90.50847522 energy(sigma->0) = -90.49747351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8324270E-01 (-0.1347828E-01)
number of electron 49.9999981 magnetization
augmentation part 2.0463985 magnetization
Broyden mixing:
rms(total) = 0.42717E-01 rms(broyden)= 0.42694E-01
rms(prec ) = 0.84362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5170
2.3693 1.1080 1.1080 1.4827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.48705427
-Hartree energ DENC = -2817.87678539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.96134008
PAW double counting = 5754.86245908 -5693.43756503
entropy T*S EENTRO = 0.01618347
eigenvalues EBANDS = -578.05656764
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40872996 eV
energy without entropy = -90.42491343 energy(sigma->0) = -90.41412445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.5135237E-02 (-0.4484370E-02)
number of electron 49.9999981 magnetization
augmentation part 2.0355071 magnetization
Broyden mixing:
rms(total) = 0.31390E-01 rms(broyden)= 0.31376E-01
rms(prec ) = 0.53433E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5422
2.2845 2.2845 0.9093 1.1163 1.1163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.48705427
-Hartree energ DENC = -2826.46806479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32315002
PAW double counting = 5790.78875405 -5729.37772701
entropy T*S EENTRO = 0.01592862
eigenvalues EBANDS = -569.80784108
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40359473 eV
energy without entropy = -90.41952335 energy(sigma->0) = -90.40890427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3863225E-02 (-0.6453531E-03)
number of electron 49.9999981 magnetization
augmentation part 2.0376158 magnetization
Broyden mixing:
rms(total) = 0.14059E-01 rms(broyden)= 0.14058E-01
rms(prec ) = 0.32250E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5484
2.6774 1.9521 1.0363 1.1594 1.2325 1.2325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.48705427
-Hartree energ DENC = -2827.54677483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27977319
PAW double counting = 5739.87951597 -5678.43646475
entropy T*S EENTRO = 0.01576862
eigenvalues EBANDS = -568.72148161
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40745795 eV
energy without entropy = -90.42322657 energy(sigma->0) = -90.41271416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3569947E-02 (-0.6884282E-03)
number of electron 49.9999981 magnetization
augmentation part 2.0421120 magnetization
Broyden mixing:
rms(total) = 0.12690E-01 rms(broyden)= 0.12680E-01
rms(prec ) = 0.22742E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5189
2.6548 2.5721 0.9513 1.1259 1.1259 1.1012 1.1012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.48705427
-Hartree energ DENC = -2829.90730094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34755572
PAW double counting = 5736.67341252 -5675.21687777
entropy T*S EENTRO = 0.01558652
eigenvalues EBANDS = -566.44560942
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41102790 eV
energy without entropy = -90.42661442 energy(sigma->0) = -90.41622340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2678758E-02 (-0.1424936E-03)
number of electron 49.9999981 magnetization
augmentation part 2.0409799 magnetization
Broyden mixing:
rms(total) = 0.74736E-02 rms(broyden)= 0.74726E-02
rms(prec ) = 0.14438E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6557
3.3598 2.5106 2.0797 0.9319 1.0902 1.0902 1.0916 1.0916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.48705427
-Hartree energ DENC = -2830.79340945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33553358
PAW double counting = 5718.12443996 -5656.66564383
entropy T*S EENTRO = 0.01559195
eigenvalues EBANDS = -565.55242435
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41370665 eV
energy without entropy = -90.42929861 energy(sigma->0) = -90.41890397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2939544E-02 (-0.1352035E-03)
number of electron 49.9999981 magnetization
augmentation part 2.0395589 magnetization
Broyden mixing:
rms(total) = 0.56728E-02 rms(broyden)= 0.56695E-02
rms(prec ) = 0.90570E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7203
4.4174 2.5149 2.3184 1.1383 1.1383 1.0681 0.9042 0.9914 0.9914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.48705427
-Hartree energ DENC = -2832.21545513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37033295
PAW double counting = 5728.29779676 -5666.83991147
entropy T*S EENTRO = 0.01553170
eigenvalues EBANDS = -564.16714647
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41664620 eV
energy without entropy = -90.43217790 energy(sigma->0) = -90.42182343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2021267E-02 (-0.3635179E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0385245 magnetization
Broyden mixing:
rms(total) = 0.44149E-02 rms(broyden)= 0.44136E-02
rms(prec ) = 0.65291E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7738
5.1462 2.6532 2.3676 1.4327 1.0752 1.0752 1.0706 1.0706 0.9233 0.9233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.48705427
-Hartree energ DENC = -2832.71497006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38288153
PAW double counting = 5732.52493291 -5671.06990701
entropy T*S EENTRO = 0.01547697
eigenvalues EBANDS = -563.67928728
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41866746 eV
energy without entropy = -90.43414444 energy(sigma->0) = -90.42382646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1377935E-02 (-0.7300279E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0403411 magnetization
Broyden mixing:
rms(total) = 0.34616E-02 rms(broyden)= 0.34575E-02
rms(prec ) = 0.48180E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8855
5.9810 3.0618 2.6162 1.8080 1.0239 1.0239 1.1441 1.1441 1.1095 0.9584
0.8697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.48705427
-Hartree energ DENC = -2832.67560499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37024051
PAW double counting = 5727.64640383 -5666.18717335
entropy T*S EENTRO = 0.01545158
eigenvalues EBANDS = -563.71156845
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42004540 eV
energy without entropy = -90.43549697 energy(sigma->0) = -90.42519592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 805
total energy-change (2. order) :-0.7733805E-03 (-0.1603547E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0403467 magnetization
Broyden mixing:
rms(total) = 0.20986E-02 rms(broyden)= 0.20981E-02
rms(prec ) = 0.26706E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8633
6.5070 3.0863 2.4648 2.1172 1.0153 1.0153 1.1348 1.1348 1.0222 1.0222
0.9748 0.8649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.48705427
-Hartree energ DENC = -2832.73008123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36915467
PAW double counting = 5729.40341024 -5667.94426243
entropy T*S EENTRO = 0.01547006
eigenvalues EBANDS = -563.65671555
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42081878 eV
energy without entropy = -90.43628884 energy(sigma->0) = -90.42597547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1802823E-03 (-0.4693249E-05)
number of electron 49.9999981 magnetization
augmentation part 2.0402763 magnetization
Broyden mixing:
rms(total) = 0.12400E-02 rms(broyden)= 0.12395E-02
rms(prec ) = 0.16430E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9417
6.7289 3.4440 2.5507 2.5507 1.7114 1.0287 1.0287 1.1548 1.1548 1.0595
1.0595 0.8852 0.8852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.48705427
-Hartree energ DENC = -2832.68033413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36604304
PAW double counting = 5728.89191622 -5667.43238444
entropy T*S EENTRO = 0.01546474
eigenvalues EBANDS = -563.70390996
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42099906 eV
energy without entropy = -90.43646380 energy(sigma->0) = -90.42615398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2215377E-03 (-0.5967695E-05)
number of electron 49.9999981 magnetization
augmentation part 2.0397516 magnetization
Broyden mixing:
rms(total) = 0.65954E-03 rms(broyden)= 0.65851E-03
rms(prec ) = 0.85266E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9289
7.2685 4.0510 2.6454 2.3149 1.6989 1.0107 1.0107 1.1058 1.1058 1.0724
1.0724 0.9553 0.8673 0.8248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.48705427
-Hartree energ DENC = -2832.70790972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36812541
PAW double counting = 5731.19498841 -5669.73613656
entropy T*S EENTRO = 0.01545914
eigenvalues EBANDS = -563.67795275
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42122060 eV
energy without entropy = -90.43667974 energy(sigma->0) = -90.42637365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1402405E-04 (-0.4335822E-06)
number of electron 49.9999981 magnetization
augmentation part 2.0397415 magnetization
Broyden mixing:
rms(total) = 0.66139E-03 rms(broyden)= 0.66131E-03
rms(prec ) = 0.82170E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9224
7.3975 4.0953 2.6443 2.1056 2.1056 1.0724 1.0724 1.1437 1.1437 1.1674
1.1674 0.9514 0.9514 0.9580 0.8600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.48705427
-Hartree energ DENC = -2832.70562180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36801785
PAW double counting = 5731.06685828 -5669.60805016
entropy T*S EENTRO = 0.01546145
eigenvalues EBANDS = -563.68010572
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42123462 eV
energy without entropy = -90.43669607 energy(sigma->0) = -90.42638844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.3691027E-04 (-0.6319541E-06)
number of electron 49.9999981 magnetization
augmentation part 2.0398001 magnetization
Broyden mixing:
rms(total) = 0.42374E-03 rms(broyden)= 0.42359E-03
rms(prec ) = 0.54168E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9667
7.6950 4.6286 2.7324 2.7324 2.1069 1.4536 1.0294 1.0294 1.1198 1.1198
1.1226 1.1226 0.9166 0.9166 0.8886 0.8525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.48705427
-Hartree energ DENC = -2832.70136299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36808122
PAW double counting = 5730.24854152 -5668.78983924
entropy T*S EENTRO = 0.01546418
eigenvalues EBANDS = -563.68436168
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42127153 eV
energy without entropy = -90.43673571 energy(sigma->0) = -90.42642626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1554431E-04 (-0.4019372E-06)
number of electron 49.9999981 magnetization
augmentation part 2.0398599 magnetization
Broyden mixing:
rms(total) = 0.23341E-03 rms(broyden)= 0.23329E-03
rms(prec ) = 0.29259E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9148
7.7632 4.6829 2.7469 2.7469 2.1045 1.7147 1.0312 1.0312 1.0684 1.0684
1.1030 1.1030 0.9436 0.9436 0.8904 0.8904 0.7193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.48705427
-Hartree energ DENC = -2832.68949946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36745922
PAW double counting = 5729.72665802 -5668.26786011
entropy T*S EENTRO = 0.01546117
eigenvalues EBANDS = -563.69571139
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42128708 eV
energy without entropy = -90.43674825 energy(sigma->0) = -90.42644080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2124672E-05 (-0.2234348E-06)
number of electron 49.9999981 magnetization
augmentation part 2.0398599 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.48705427
-Hartree energ DENC = -2832.68611401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36721916
PAW double counting = 5729.70945617 -5668.25058073
entropy T*S EENTRO = 0.01545896
eigenvalues EBANDS = -563.69893423
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42128920 eV
energy without entropy = -90.43674816 energy(sigma->0) = -90.42644219
--------------------------------------------------------------------------------------------------------
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 -79.6567 2 -79.7334 3 -79.6683 4 -79.6550 5 -93.1100
6 -93.1076 7 -92.9696 8 -92.8677 9 -39.6467 10 -39.6325
11 -39.6414 12 -39.6337 13 -39.6063 14 -39.6166 15 -39.7528
16 -39.7936 17 -39.9030 18 -43.8580
E-fermi : -5.7874 XC(G=0): -2.6533 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2104 2.00000
2 -24.0161 2.00000
3 -23.6768 2.00000
4 -23.3359 2.00000
5 -14.0817 2.00000
6 -13.4393 2.00000
7 -12.6078 2.00000
8 -11.5861 2.00000
9 -10.5804 2.00000
10 -9.7639 2.00000
11 -9.4467 2.00000
12 -9.3104 2.00000
13 -9.0075 2.00000
14 -8.6211 2.00000
15 -8.4523 2.00000
16 -8.2166 2.00000
17 -7.9096 2.00000
18 -7.7298 2.00000
19 -7.1215 2.00000
20 -6.9363 2.00000
21 -6.7219 2.00000
22 -6.5600 2.00000
23 -6.3490 2.00052
24 -6.2065 2.01161
25 -5.9512 1.98950
26 -0.0028 0.00000
27 0.0112 0.00000
28 0.5445 0.00000
29 0.6313 0.00000
30 0.7235 0.00000
31 1.1304 0.00000
32 1.3751 0.00000
33 1.5145 0.00000
34 1.6340 0.00000
35 1.6793 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2109 2.00000
2 -24.0166 2.00000
3 -23.6773 2.00000
4 -23.3364 2.00000
5 -14.0820 2.00000
6 -13.4395 2.00000
7 -12.6083 2.00000
8 -11.5865 2.00000
9 -10.5800 2.00000
10 -9.7637 2.00000
11 -9.4490 2.00000
12 -9.3110 2.00000
13 -9.0074 2.00000
14 -8.6216 2.00000
15 -8.4521 2.00000
16 -8.2164 2.00000
17 -7.9107 2.00000
18 -7.7304 2.00000
19 -7.1240 2.00000
20 -6.9378 2.00000
21 -6.7226 2.00000
22 -6.5610 2.00000
23 -6.3515 2.00049
24 -6.2018 2.01257
25 -5.9554 1.99920
26 0.0152 0.00000
27 0.1218 0.00000
28 0.5665 0.00000
29 0.6667 0.00000
30 0.7707 0.00000
31 0.9372 0.00000
32 1.2785 0.00000
33 1.4399 0.00000
34 1.6451 0.00000
35 1.6965 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2109 2.00000
2 -24.0166 2.00000
3 -23.6772 2.00000
4 -23.3363 2.00000
5 -14.0816 2.00000
6 -13.4393 2.00000
7 -12.6096 2.00000
8 -11.5869 2.00000
9 -10.5781 2.00000
10 -9.7643 2.00000
11 -9.4469 2.00000
12 -9.3125 2.00000
13 -9.0072 2.00000
14 -8.6202 2.00000
15 -8.4563 2.00000
16 -8.2186 2.00000
17 -7.9131 2.00000
18 -7.7297 2.00000
19 -7.1207 2.00000
20 -6.9379 2.00000
21 -6.7226 2.00000
22 -6.5618 2.00000
23 -6.3463 2.00056
24 -6.2072 2.01146
25 -5.9458 1.97593
26 0.0057 0.00000
27 0.0276 0.00000
28 0.5052 0.00000
29 0.6609 0.00000
30 0.9424 0.00000
31 0.9747 0.00000
32 1.1174 0.00000
33 1.4642 0.00000
34 1.5677 0.00000
35 1.7233 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2110 2.00000
2 -24.0166 2.00000
3 -23.6772 2.00000
4 -23.3363 2.00000
5 -14.0821 2.00000
6 -13.4393 2.00000
7 -12.6082 2.00000
8 -11.5869 2.00000
9 -10.5802 2.00000
10 -9.7646 2.00000
11 -9.4481 2.00000
12 -9.3111 2.00000
13 -9.0067 2.00000
14 -8.6205 2.00000
15 -8.4528 2.00000
16 -8.2177 2.00000
17 -7.9106 2.00000
18 -7.7305 2.00000
19 -7.1234 2.00000
20 -6.9349 2.00000
21 -6.7223 2.00000
22 -6.5605 2.00000
23 -6.3513 2.00049
24 -6.2076 2.01137
25 -5.9522 1.99201
26 0.0145 0.00000
27 0.1363 0.00000
28 0.4765 0.00000
29 0.6875 0.00000
30 0.7659 0.00000
31 1.0012 0.00000
32 1.2264 0.00000
33 1.4197 0.00000
34 1.5916 0.00000
35 1.7049 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2110 2.00000
2 -24.0166 2.00000
3 -23.6773 2.00000
4 -23.3362 2.00000
5 -14.0815 2.00000
6 -13.4393 2.00000
7 -12.6097 2.00000
8 -11.5866 2.00000
9 -10.5774 2.00000
10 -9.7637 2.00000
11 -9.4488 2.00000
12 -9.3126 2.00000
13 -9.0066 2.00000
14 -8.6201 2.00000
15 -8.4559 2.00000
16 -8.2178 2.00000
17 -7.9136 2.00000
18 -7.7297 2.00000
19 -7.1225 2.00000
20 -6.9386 2.00000
21 -6.7223 2.00000
22 -6.5621 2.00000
23 -6.3480 2.00054
24 -6.2016 2.01261
25 -5.9493 1.98498
26 0.0218 0.00000
27 0.1028 0.00000
28 0.5883 0.00000
29 0.7183 0.00000
30 0.8428 0.00000
31 1.0231 0.00000
32 1.1988 0.00000
33 1.2934 0.00000
34 1.5204 0.00000
35 1.5622 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2109 2.00000
2 -24.0165 2.00000
3 -23.6772 2.00000
4 -23.3364 2.00000
5 -14.0816 2.00000
6 -13.4390 2.00000
7 -12.6098 2.00000
8 -11.5869 2.00000
9 -10.5776 2.00000
10 -9.7647 2.00000
11 -9.4479 2.00000
12 -9.3128 2.00000
13 -9.0060 2.00000
14 -8.6191 2.00000
15 -8.4565 2.00000
16 -8.2191 2.00000
17 -7.9135 2.00000
18 -7.7300 2.00000
19 -7.1216 2.00000
20 -6.9358 2.00000
21 -6.7223 2.00000
22 -6.5616 2.00000
23 -6.3478 2.00054
24 -6.2075 2.01140
25 -5.9456 1.97542
26 0.0637 0.00000
27 0.0826 0.00000
28 0.5065 0.00000
29 0.6992 0.00000
30 0.8218 0.00000
31 1.0278 0.00000
32 1.1310 0.00000
33 1.3370 0.00000
34 1.4807 0.00000
35 1.7400 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2108 2.00000
2 -24.0166 2.00000
3 -23.6772 2.00000
4 -23.3364 2.00000
5 -14.0820 2.00000
6 -13.4393 2.00000
7 -12.6084 2.00000
8 -11.5867 2.00000
9 -10.5795 2.00000
10 -9.7640 2.00000
11 -9.4498 2.00000
12 -9.3114 2.00000
13 -9.0062 2.00000
14 -8.6204 2.00000
15 -8.4523 2.00000
16 -8.2169 2.00000
17 -7.9112 2.00000
18 -7.7305 2.00000
19 -7.1251 2.00000
20 -6.9357 2.00000
21 -6.7219 2.00000
22 -6.5610 2.00000
23 -6.3531 2.00047
24 -6.2021 2.01252
25 -5.9554 1.99930
26 0.0257 0.00000
27 0.2177 0.00000
28 0.6102 0.00000
29 0.6762 0.00000
30 0.8256 0.00000
31 0.9762 0.00000
32 1.1998 0.00000
33 1.2800 0.00000
34 1.4271 0.00000
35 1.5684 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2105 2.00000
2 -24.0162 2.00000
3 -23.6768 2.00000
4 -23.3360 2.00000
5 -14.0814 2.00000
6 -13.4389 2.00000
7 -12.6096 2.00000
8 -11.5864 2.00000
9 -10.5767 2.00000
10 -9.7637 2.00000
11 -9.4494 2.00000
12 -9.3127 2.00000
13 -9.0050 2.00000
14 -8.6184 2.00000
15 -8.4556 2.00000
16 -8.2179 2.00000
17 -7.9137 2.00000
18 -7.7294 2.00000
19 -7.1230 2.00000
20 -6.9359 2.00000
21 -6.7214 2.00000
22 -6.5618 2.00000
23 -6.3490 2.00052
24 -6.2014 2.01267
25 -5.9487 1.98331
26 0.0665 0.00000
27 0.1577 0.00000
28 0.5858 0.00000
29 0.6524 0.00000
30 0.9431 0.00000
31 1.1046 0.00000
32 1.1572 0.00000
33 1.3024 0.00000
34 1.4767 0.00000
35 1.5490 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.674 -16.754 -0.044 -0.021 0.004 0.056 0.026 -0.005
-16.754 20.558 0.057 0.027 -0.005 -0.071 -0.034 0.006
-0.044 0.057 -10.243 0.012 -0.037 12.652 -0.016 0.049
-0.021 0.027 0.012 -10.245 0.061 -0.016 12.655 -0.081
0.004 -0.005 -0.037 0.061 -10.339 0.049 -0.081 12.781
0.056 -0.071 12.652 -0.016 0.049 -15.546 0.021 -0.066
0.026 -0.034 -0.016 12.655 -0.081 0.021 -15.550 0.109
-0.005 0.006 0.049 -0.081 12.781 -0.066 0.109 -15.720
total augmentation occupancy for first ion, spin component: 1
3.010 0.573 0.155 0.072 -0.013 0.063 0.029 -0.005
0.573 0.140 0.145 0.068 -0.012 0.029 0.013 -0.002
0.155 0.145 2.268 -0.023 0.073 0.281 -0.016 0.050
0.072 0.068 -0.023 2.288 -0.122 -0.016 0.286 -0.084
-0.013 -0.012 0.073 -0.122 2.461 0.050 -0.084 0.413
0.063 0.029 0.281 -0.016 0.050 0.039 -0.005 0.014
0.029 0.013 -0.016 0.286 -0.084 -0.005 0.041 -0.023
-0.005 -0.002 0.050 -0.084 0.413 0.014 -0.023 0.077
------------------------ 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 5.18941 961.00964 -102.71405 -60.89147 -38.95504 -585.69604
Hartree 735.76978 1387.83530 709.09895 -59.83368 -18.64440 -424.07422
E(xc) -204.11649 -203.48244 -204.43295 0.06440 -0.02185 -0.31208
Local -1316.66143 -2902.76646 -1202.82285 128.21010 54.95722 997.25335
n-local 17.17976 16.55915 16.13445 0.44751 -0.74947 -0.21752
augment 6.93693 6.51797 8.25534 -0.58548 0.23091 0.47572
Kinetic 745.01121 723.72806 765.99084 -7.38259 3.01752 12.31519
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1577721 -3.0657317 -2.9572165 0.0287775 -0.1650987 -0.2555961
in kB -5.0593109 -4.9118458 -4.7379853 0.0461066 -0.2645174 -0.4095103
external PRESSURE = -4.9030473 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
-----------------------------------------------------------------------------------------------
-.309E+02 0.181E+03 0.606E+02 0.325E+02 -.200E+03 -.692E+02 -.159E+01 0.182E+02 0.863E+01 -.169E-03 -.214E-03 0.352E-03
-.582E+02 -.418E+02 0.136E+03 0.536E+02 0.373E+02 -.151E+03 0.461E+01 0.450E+01 0.149E+02 0.335E-03 0.246E-03 -.105E-03
0.131E+02 0.486E+02 -.125E+03 0.444E+00 -.493E+02 0.133E+03 -.135E+02 0.779E+00 -.775E+01 -.544E-03 -.342E-03 0.534E-04
0.110E+03 -.159E+03 0.239E+02 -.143E+03 0.164E+03 -.412E+02 0.337E+02 -.514E+01 0.172E+02 -.793E-03 0.615E-03 0.244E-03
0.115E+03 0.132E+03 -.128E+01 -.118E+03 -.134E+03 0.974E+00 0.277E+01 0.221E+01 0.313E+00 -.613E-03 -.573E-03 0.182E-03
-.161E+03 0.634E+02 0.172E+02 0.165E+03 -.646E+02 -.166E+02 -.358E+01 0.116E+01 -.601E+00 0.756E-03 -.621E-03 0.304E-03
0.781E+02 -.253E+02 -.147E+03 -.799E+02 0.267E+02 0.150E+03 0.176E+01 -.155E+01 -.268E+01 -.403E-03 0.930E-03 -.261E-04
-.200E+02 -.144E+03 0.431E+02 0.194E+02 0.147E+03 -.432E+02 0.603E+00 -.338E+01 0.947E-01 -.150E-03 0.114E-02 0.167E-04
0.113E+02 0.429E+02 -.249E+02 -.115E+02 -.455E+02 0.267E+02 0.160E+00 0.265E+01 -.176E+01 -.703E-04 -.685E-04 0.219E-04
0.441E+02 0.127E+02 0.284E+02 -.465E+02 -.125E+02 -.304E+02 0.243E+01 -.194E+00 0.201E+01 -.334E-04 -.555E-04 0.845E-04
-.333E+02 0.279E+02 0.324E+02 0.349E+02 -.296E+02 -.347E+02 -.155E+01 0.171E+01 0.225E+01 0.604E-04 -.760E-04 -.169E-04
-.418E+02 0.112E+01 -.315E+02 0.436E+02 -.578E+00 0.340E+02 -.180E+01 -.513E+00 -.252E+01 0.757E-04 -.298E-04 0.543E-04
0.480E+02 0.313E+01 -.205E+02 -.512E+02 -.364E+01 0.210E+02 0.314E+01 0.490E+00 -.483E+00 -.740E-05 0.430E-04 0.146E-04
-.122E+02 -.117E+02 -.465E+02 0.138E+02 0.123E+02 0.492E+02 -.156E+01 -.582E+00 -.267E+01 -.334E-04 0.634E-04 0.382E-04
0.298E+02 -.234E+02 0.229E+02 -.327E+02 0.241E+02 -.236E+02 0.299E+01 -.722E+00 0.670E+00 0.407E-04 0.861E-04 0.125E-04
-.249E+02 -.267E+02 0.281E+02 0.269E+02 0.281E+02 -.302E+02 -.191E+01 -.139E+01 0.206E+01 -.378E-04 0.736E-04 -.222E-05
-.206E+02 -.288E+02 -.246E+02 0.213E+02 0.298E+02 0.274E+02 -.690E+00 -.999E+00 -.273E+01 -.370E-04 0.834E-04 -.478E-05
-.655E+02 -.660E+02 0.131E+01 0.720E+02 0.701E+02 -.207E+01 -.677E+01 -.429E+01 0.764E+00 -.469E-03 -.157E-03 0.729E-04
-----------------------------------------------------------------------------------------------
-.192E+02 -.129E+02 -.277E+02 -.568E-13 0.284E-13 0.560E-13 0.192E+02 0.129E+02 0.277E+02 -.209E-02 0.115E-02 0.129E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67205 2.44408 4.73736 -0.007848 0.025306 0.025172
5.53424 4.75822 3.63744 0.003443 0.023506 -0.017745
3.30405 3.79603 6.61531 0.012582 0.006142 0.005591
2.67284 6.43624 6.22796 0.365487 0.312759 -0.071764
3.28118 2.49878 5.61014 -0.008087 0.003566 0.008742
5.98618 3.32707 4.29854 -0.013610 -0.025637 -0.009023
2.62222 5.15023 7.25677 -0.048704 -0.154741 0.091051
5.32280 6.38847 3.70809 -0.008581 -0.013351 -0.013936
3.20722 1.25968 6.42979 0.012871 0.000187 -0.004202
2.13164 2.59363 4.66771 -0.009489 0.015041 0.006172
6.70212 2.54077 3.26421 0.014872 0.006026 -0.016730
6.83762 3.57883 5.49703 -0.014444 0.028200 -0.008463
1.17612 4.91388 7.48060 -0.058048 -0.024069 0.024788
3.36481 5.43252 8.51736 0.008491 0.010675 -0.022301
3.90861 6.73348 3.38705 0.021918 -0.036578 -0.016537
6.23347 7.04883 2.73154 0.029362 0.003149 0.017541
5.63351 6.88659 5.08925 -0.003869 0.009179 -0.003799
3.51016 6.93785 6.15443 -0.296345 -0.189361 0.005443
-----------------------------------------------------------------------------------
total drift: 0.008647 0.017367 0.000548
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4212892034 eV
energy without entropy= -90.4367481646 energy(sigma->0) = -90.42644219
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.973 0.005 4.215
2 1.232 2.978 0.005 4.215
3 1.234 2.977 0.004 4.216
4 1.246 2.941 0.010 4.198
5 0.671 0.957 0.307 1.935
6 0.671 0.957 0.308 1.936
7 0.674 0.964 0.303 1.941
8 0.686 0.977 0.205 1.868
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 9.17 15.74 1.15 26.05
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.690
User time (sec): 160.854
System time (sec): 0.836
Elapsed time (sec): 161.847
Maximum memory used (kb): 884576.
Average memory used (kb): N/A
Minor page faults: 178297
Major page faults: 0
Voluntary context switches: 2632