./iterations/neb0_image03_iter86_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 00:29:18
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.467 0.234 0.483- 5 1.64 6 1.65
2 0.526 0.479 0.387- 6 1.63 8 1.66
3 0.326 0.367 0.673- 7 1.64 5 1.64
4 0.318 0.615 0.586- 18 0.98 7 1.65
5 0.330 0.237 0.573- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.588 0.335 0.434- 11 1.49 12 1.50 2 1.63 1 1.65
7 0.271 0.517 0.710- 14 1.48 13 1.49 3 1.64 4 1.65
8 0.533 0.644 0.385- 15 1.48 16 1.49 17 1.50 2 1.66
9 0.328 0.115 0.658- 5 1.49
10 0.214 0.239 0.480- 5 1.49
11 0.656 0.270 0.318- 6 1.49
12 0.683 0.354 0.548- 6 1.50
13 0.123 0.514 0.722- 7 1.49
14 0.336 0.559 0.837- 7 1.48
15 0.397 0.700 0.364- 8 1.48
16 0.618 0.687 0.270- 8 1.49
17 0.594 0.695 0.512- 8 1.50
18 0.303 0.711 0.590- 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)
0.467430700 0.234309490 0.483189570
0.526392720 0.478874880 0.387199370
0.325737470 0.367421720 0.672535890
0.317622970 0.614690020 0.586100360
0.329818020 0.236921440 0.573216190
0.588047700 0.335116570 0.433725570
0.271143860 0.517333970 0.710430680
0.532688630 0.644306950 0.384950530
0.328485940 0.114873370 0.658435660
0.213511290 0.239044940 0.480034960
0.656074000 0.270283460 0.317686300
0.682617780 0.353848480 0.548340990
0.123081930 0.513860420 0.722241540
0.335732790 0.558503070 0.837451390
0.396820860 0.699954770 0.363654760
0.617827030 0.687048050 0.270273650
0.593822420 0.694824670 0.511780980
0.303229990 0.711301680 0.589809620
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)
0.46743070 0.23430949 0.48318957
0.52639272 0.47887488 0.38719937
0.32573747 0.36742172 0.67253589
0.31762297 0.61469002 0.58610036
0.32981802 0.23692144 0.57321619
0.58804770 0.33511657 0.43372557
0.27114386 0.51733397 0.71043068
0.53268863 0.64430695 0.38495053
0.32848594 0.11487337 0.65843566
0.21351129 0.23904494 0.48003496
0.65607400 0.27028346 0.31768630
0.68261778 0.35384848 0.54834099
0.12308193 0.51386042 0.72224154
0.33573279 0.55850307 0.83745139
0.39682086 0.69995477 0.36365476
0.61782703 0.68704805 0.27027365
0.59382242 0.69482467 0.51178098
0.30322999 0.71130168 0.58980962
position of ions in cartesian coordinates (Angst):
4.67430700 2.34309490 4.83189570
5.26392720 4.78874880 3.87199370
3.25737470 3.67421720 6.72535890
3.17622970 6.14690020 5.86100360
3.29818020 2.36921440 5.73216190
5.88047700 3.35116570 4.33725570
2.71143860 5.17333970 7.10430680
5.32688630 6.44306950 3.84950530
3.28485940 1.14873370 6.58435660
2.13511290 2.39044940 4.80034960
6.56074000 2.70283460 3.17686300
6.82617780 3.53848480 5.48340990
1.23081930 5.13860420 7.22241540
3.35732790 5.58503070 8.37451390
3.96820860 6.99954770 3.63654760
6.17827030 6.87048050 2.70273650
5.93822420 6.94824670 5.11780980
3.03229990 7.11301680 5.89809620
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
Maximum index for augmentation-charges 4067 (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) : 0.3670975E+03 (-0.1431894E+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 = 971.24138534
-Hartree energ DENC = -2765.38056513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97829027
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00577661
eigenvalues EBANDS = -271.46065109
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.09750076 eV
energy without entropy = 367.10327737 energy(sigma->0) = 367.09942630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3642854E+03 (-0.3517728E+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 = 971.24138534
-Hartree energ DENC = -2765.38056513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97829027
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144948
eigenvalues EBANDS = -635.75325429
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.81212366 eV
energy without entropy = 2.81067417 energy(sigma->0) = 2.81164050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9840816E+02 (-0.9808869E+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 = 971.24138534
-Hartree energ DENC = -2765.38056513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97829027
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02163992
eigenvalues EBANDS = -734.18160250
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.59603411 eV
energy without entropy = -95.61767403 energy(sigma->0) = -95.60324742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4530866E+01 (-0.4521238E+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 = 971.24138534
-Hartree energ DENC = -2765.38056513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97829027
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02703587
eigenvalues EBANDS = -738.71786441
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.12690007 eV
energy without entropy = -100.15393594 energy(sigma->0) = -100.13591203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8842096E-01 (-0.8838563E-01)
number of electron 49.9999868 magnetization
augmentation part 2.6705604 magnetization
Broyden mixing:
rms(total) = 0.22216E+01 rms(broyden)= 0.22205E+01
rms(prec ) = 0.27321E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 971.24138534
-Hartree energ DENC = -2765.38056513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97829027
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02653930
eigenvalues EBANDS = -738.80578880
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21532103 eV
energy without entropy = -100.24186033 energy(sigma->0) = -100.22416746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8574625E+01 (-0.3065913E+01)
number of electron 49.9999890 magnetization
augmentation part 2.1119982 magnetization
Broyden mixing:
rms(total) = 0.11618E+01 rms(broyden)= 0.11614E+01
rms(prec ) = 0.12985E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1763
1.1763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 971.24138534
-Hartree energ DENC = -2868.47300454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.66750785
PAW double counting = 3105.00933794 -3043.42233580
entropy T*S EENTRO = 0.02632980
eigenvalues EBANDS = -632.32506801
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.64069622 eV
energy without entropy = -91.66702602 energy(sigma->0) = -91.64947282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8448212E+00 (-0.1828061E+00)
number of electron 49.9999893 magnetization
augmentation part 2.0244615 magnetization
Broyden mixing:
rms(total) = 0.48292E+00 rms(broyden)= 0.48286E+00
rms(prec ) = 0.59272E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2720
1.1406 1.4035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 971.24138534
-Hartree energ DENC = -2895.49091740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.77547712
PAW double counting = 4729.26006344 -4667.79333090
entropy T*S EENTRO = 0.02591834
eigenvalues EBANDS = -606.44962214
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.79587500 eV
energy without entropy = -90.82179334 energy(sigma->0) = -90.80451445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4049286E+00 (-0.5714190E-01)
number of electron 49.9999892 magnetization
augmentation part 2.0473357 magnetization
Broyden mixing:
rms(total) = 0.16430E+00 rms(broyden)= 0.16428E+00
rms(prec ) = 0.23021E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4676
2.1931 1.1049 1.1049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 971.24138534
-Hartree energ DENC = -2911.04548553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.02739065
PAW double counting = 5452.69406066 -5391.23129369
entropy T*S EENTRO = 0.02507047
eigenvalues EBANDS = -591.73722547
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39094637 eV
energy without entropy = -90.41601684 energy(sigma->0) = -90.39930320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9482271E-01 (-0.1378057E-01)
number of electron 49.9999892 magnetization
augmentation part 2.0508849 magnetization
Broyden mixing:
rms(total) = 0.43547E-01 rms(broyden)= 0.43523E-01
rms(prec ) = 0.91119E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5072
2.3655 1.1133 1.1133 1.4367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 971.24138534
-Hartree energ DENC = -2927.32726074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.04513798
PAW double counting = 5747.85925262 -5686.44952037
entropy T*S EENTRO = 0.02412738
eigenvalues EBANDS = -576.32439707
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29612366 eV
energy without entropy = -90.32025104 energy(sigma->0) = -90.30416612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.7907224E-02 (-0.5067131E-02)
number of electron 49.9999893 magnetization
augmentation part 2.0397998 magnetization
Broyden mixing:
rms(total) = 0.34013E-01 rms(broyden)= 0.33998E-01
rms(prec ) = 0.59107E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5520
2.2879 2.2879 0.9175 1.1333 1.1333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 971.24138534
-Hartree energ DENC = -2936.47836552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42091102
PAW double counting = 5782.01312534 -5720.61791044
entropy T*S EENTRO = 0.02362629
eigenvalues EBANDS = -567.52613968
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28821644 eV
energy without entropy = -90.31184273 energy(sigma->0) = -90.29609187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3911655E-02 (-0.8664248E-03)
number of electron 49.9999892 magnetization
augmentation part 2.0441039 magnetization
Broyden mixing:
rms(total) = 0.11552E-01 rms(broyden)= 0.11548E-01
rms(prec ) = 0.32296E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5641
2.7143 2.1914 0.9938 1.1458 1.1698 1.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 971.24138534
-Hartree energ DENC = -2937.86955138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36574080
PAW double counting = 5723.17742532 -5661.74297680
entropy T*S EENTRO = 0.02427677
eigenvalues EBANDS = -566.12357935
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29212809 eV
energy without entropy = -90.31640487 energy(sigma->0) = -90.30022035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.2625707E-02 (-0.5032100E-03)
number of electron 49.9999892 magnetization
augmentation part 2.0459192 magnetization
Broyden mixing:
rms(total) = 0.12579E-01 rms(broyden)= 0.12575E-01
rms(prec ) = 0.23708E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5556
2.7460 2.6685 0.9535 1.1803 1.1803 1.0804 1.0804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 971.24138534
-Hartree energ DENC = -2940.66217045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45002826
PAW double counting = 5726.20824047 -5664.76511582
entropy T*S EENTRO = 0.02417697
eigenvalues EBANDS = -563.42644977
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29475380 eV
energy without entropy = -90.31893077 energy(sigma->0) = -90.30281279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.3980475E-02 (-0.2014779E-03)
number of electron 49.9999892 magnetization
augmentation part 2.0440684 magnetization
Broyden mixing:
rms(total) = 0.83048E-02 rms(broyden)= 0.83018E-02
rms(prec ) = 0.15093E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6833
3.6292 2.4857 2.1751 0.9237 1.0863 1.0863 1.0401 1.0401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 971.24138534
-Hartree energ DENC = -2941.86183213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44652336
PAW double counting = 5712.83808561 -5651.39091649
entropy T*S EENTRO = 0.02353864
eigenvalues EBANDS = -562.23066979
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29873427 eV
energy without entropy = -90.32227291 energy(sigma->0) = -90.30658049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3084708E-02 (-0.1021099E-03)
number of electron 49.9999892 magnetization
augmentation part 2.0433843 magnetization
Broyden mixing:
rms(total) = 0.64333E-02 rms(broyden)= 0.64321E-02
rms(prec ) = 0.98645E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7545
4.6257 2.5686 2.3067 1.1770 1.1770 1.0852 0.9160 0.9670 0.9670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 971.24138534
-Hartree energ DENC = -2943.18433057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48229567
PAW double counting = 5723.78582383 -5662.33749194
entropy T*S EENTRO = 0.02338298
eigenvalues EBANDS = -560.94803549
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30181898 eV
energy without entropy = -90.32520196 energy(sigma->0) = -90.30961331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2395214E-02 (-0.4961394E-04)
number of electron 49.9999893 magnetization
augmentation part 2.0433049 magnetization
Broyden mixing:
rms(total) = 0.31279E-02 rms(broyden)= 0.31260E-02
rms(prec ) = 0.53387E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8458
5.4524 2.6610 2.2609 1.7285 1.1708 1.1708 0.9333 1.0176 1.0312 1.0312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 971.24138534
-Hartree energ DENC = -2943.56396436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48530050
PAW double counting = 5721.21270716 -5659.76587722
entropy T*S EENTRO = 0.02348426
eigenvalues EBANDS = -560.57240107
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30421420 eV
energy without entropy = -90.32769845 energy(sigma->0) = -90.31204228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 679
total energy-change (2. order) :-0.1911155E-02 (-0.5447580E-04)
number of electron 49.9999892 magnetization
augmentation part 2.0448923 magnetization
Broyden mixing:
rms(total) = 0.34745E-02 rms(broyden)= 0.34723E-02
rms(prec ) = 0.46918E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9065
6.0844 3.0228 2.5957 1.7498 1.0287 1.0287 1.1574 1.1574 1.2626 0.9572
0.9271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 971.24138534
-Hartree energ DENC = -2943.42986748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46806560
PAW double counting = 5718.67417984 -5657.22444881
entropy T*S EENTRO = 0.02358924
eigenvalues EBANDS = -560.69418028
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30612535 eV
energy without entropy = -90.32971460 energy(sigma->0) = -90.31398843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.5772306E-03 (-0.1168888E-04)
number of electron 49.9999892 magnetization
augmentation part 2.0443138 magnetization
Broyden mixing:
rms(total) = 0.19239E-02 rms(broyden)= 0.19235E-02
rms(prec ) = 0.24477E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8534
6.2436 2.9755 2.5175 1.8889 1.0680 1.0680 1.1856 1.1856 1.3181 1.0628
0.8849 0.8429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 971.24138534
-Hartree energ DENC = -2943.59191424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47472575
PAW double counting = 5721.93159483 -5660.48403201
entropy T*S EENTRO = 0.02352554
eigenvalues EBANDS = -560.53713900
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30670258 eV
energy without entropy = -90.33022812 energy(sigma->0) = -90.31454443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2838862E-03 (-0.7996218E-05)
number of electron 49.9999892 magnetization
augmentation part 2.0439723 magnetization
Broyden mixing:
rms(total) = 0.67779E-03 rms(broyden)= 0.67641E-03
rms(prec ) = 0.10172E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9292
6.9566 3.7408 2.5546 2.2523 1.0654 1.0654 1.2751 1.1478 1.1478 0.9486
0.9486 0.9881 0.9881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 971.24138534
-Hartree energ DENC = -2943.54780394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47210950
PAW double counting = 5722.57083538 -5661.12329529
entropy T*S EENTRO = 0.02345993
eigenvalues EBANDS = -560.57882858
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30698647 eV
energy without entropy = -90.33044640 energy(sigma->0) = -90.31480644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1323741E-03 (-0.9476210E-06)
number of electron 49.9999892 magnetization
augmentation part 2.0440130 magnetization
Broyden mixing:
rms(total) = 0.59431E-03 rms(broyden)= 0.59418E-03
rms(prec ) = 0.79279E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9718
7.3762 4.0324 2.4902 2.4902 1.7163 1.1183 1.1183 1.1085 1.1085 1.1031
1.1031 0.9580 0.9409 0.9409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 971.24138534
-Hartree energ DENC = -2943.52301287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47051449
PAW double counting = 5722.47877364 -5661.03110038
entropy T*S EENTRO = 0.02345507
eigenvalues EBANDS = -560.60228533
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30711884 eV
energy without entropy = -90.33057391 energy(sigma->0) = -90.31493720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.7670031E-04 (-0.1075493E-05)
number of electron 49.9999892 magnetization
augmentation part 2.0440933 magnetization
Broyden mixing:
rms(total) = 0.44118E-03 rms(broyden)= 0.44104E-03
rms(prec ) = 0.56505E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9749
7.6549 4.2397 2.5660 2.5660 1.7402 1.5430 1.0768 1.0768 1.0265 1.0265
1.1726 1.1726 0.9542 0.9042 0.9042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 971.24138534
-Hartree energ DENC = -2943.50854722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47004917
PAW double counting = 5722.25167842 -5660.80378362
entropy T*S EENTRO = 0.02346857
eigenvalues EBANDS = -560.61659740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30719554 eV
energy without entropy = -90.33066411 energy(sigma->0) = -90.31501840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3068254E-04 (-0.5673620E-06)
number of electron 49.9999892 magnetization
augmentation part 2.0440796 magnetization
Broyden mixing:
rms(total) = 0.22292E-03 rms(broyden)= 0.22274E-03
rms(prec ) = 0.29261E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9838
7.7390 4.3254 2.6029 2.6029 1.9201 1.9201 1.2140 1.2140 1.0607 1.0607
1.1377 1.1377 1.0029 1.0029 0.8996 0.8996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 971.24138534
-Hartree energ DENC = -2943.51411358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47051014
PAW double counting = 5722.00797859 -5660.56020724
entropy T*S EENTRO = 0.02348206
eigenvalues EBANDS = -560.61141274
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30722622 eV
energy without entropy = -90.33070829 energy(sigma->0) = -90.31505358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.1143211E-04 (-0.3306835E-06)
number of electron 49.9999892 magnetization
augmentation part 2.0441035 magnetization
Broyden mixing:
rms(total) = 0.19239E-03 rms(broyden)= 0.19221E-03
rms(prec ) = 0.24442E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9701
7.7865 4.8279 2.7855 2.5010 2.2906 1.2251 1.2251 1.0504 1.0504 1.3787
1.1705 1.1705 1.2187 0.9778 0.9778 0.9278 0.9278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 971.24138534
-Hartree energ DENC = -2943.51487291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47047731
PAW double counting = 5721.86487560 -5660.41708762
entropy T*S EENTRO = 0.02347130
eigenvalues EBANDS = -560.61063788
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30723766 eV
energy without entropy = -90.33070896 energy(sigma->0) = -90.31506142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2620528E-05 (-0.1057972E-06)
number of electron 49.9999892 magnetization
augmentation part 2.0441035 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 971.24138534
-Hartree energ DENC = -2943.51614702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47061330
PAW double counting = 5721.95602904 -5660.50827162
entropy T*S EENTRO = 0.02346941
eigenvalues EBANDS = -560.60946993
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30724028 eV
energy without entropy = -90.33070969 energy(sigma->0) = -90.31506341
--------------------------------------------------------------------------------------------------------
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 -79.6197 2 -79.5402 3 -79.6762 4 -79.7308 5 -93.1209
6 -93.0307 7 -92.9941 8 -92.5803 9 -39.6957 10 -39.6393
11 -39.5675 12 -39.5312 13 -39.5251 14 -39.5602 15 -39.5544
16 -39.4140 17 -39.5453 18 -44.0382
E-fermi : -5.6823 XC(G=0): -2.6398 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2886 2.00000
2 -23.9641 2.00000
3 -23.6037 2.00000
4 -23.2756 2.00000
5 -14.0358 2.00000
6 -13.3792 2.00000
7 -12.5283 2.00000
8 -11.4753 2.00000
9 -10.4297 2.00000
10 -9.9942 2.00000
11 -9.3940 2.00000
12 -9.2926 2.00000
13 -8.8606 2.00000
14 -8.6870 2.00000
15 -8.3755 2.00000
16 -8.1740 2.00000
17 -7.8203 2.00000
18 -7.2911 2.00000
19 -7.2377 2.00000
20 -7.0461 2.00000
21 -6.8060 2.00000
22 -6.2682 2.00028
23 -6.2422 2.00055
24 -5.9927 2.05056
25 -5.8290 1.94202
26 -0.0339 0.00000
27 0.1998 0.00000
28 0.4341 0.00000
29 0.6475 0.00000
30 0.8826 0.00000
31 1.2535 0.00000
32 1.3744 0.00000
33 1.4650 0.00000
34 1.5934 0.00000
35 1.7205 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2890 2.00000
2 -23.9647 2.00000
3 -23.6041 2.00000
4 -23.2762 2.00000
5 -14.0361 2.00000
6 -13.3795 2.00000
7 -12.5287 2.00000
8 -11.4759 2.00000
9 -10.4286 2.00000
10 -9.9952 2.00000
11 -9.3960 2.00000
12 -9.2929 2.00000
13 -8.8600 2.00000
14 -8.6869 2.00000
15 -8.3759 2.00000
16 -8.1746 2.00000
17 -7.8211 2.00000
18 -7.2918 2.00000
19 -7.2391 2.00000
20 -7.0483 2.00000
21 -6.8072 2.00000
22 -6.2678 2.00028
23 -6.2433 2.00053
24 -5.9892 2.05220
25 -5.8348 1.95968
26 0.0903 0.00000
27 0.2447 0.00000
28 0.4395 0.00000
29 0.6444 0.00000
30 0.8004 0.00000
31 0.9899 0.00000
32 1.3617 0.00000
33 1.3991 0.00000
34 1.6293 0.00000
35 1.8140 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2891 2.00000
2 -23.9646 2.00000
3 -23.6042 2.00000
4 -23.2762 2.00000
5 -14.0352 2.00000
6 -13.3794 2.00000
7 -12.5312 2.00000
8 -11.4761 2.00000
9 -10.4251 2.00000
10 -9.9946 2.00000
11 -9.3940 2.00000
12 -9.3002 2.00000
13 -8.8599 2.00000
14 -8.6873 2.00000
15 -8.3768 2.00000
16 -8.1758 2.00000
17 -7.8217 2.00000
18 -7.2887 2.00000
19 -7.2360 2.00000
20 -7.0461 2.00000
21 -6.8051 2.00000
22 -6.2658 2.00029
23 -6.2475 2.00048
24 -5.9930 2.05043
25 -5.8265 1.93411
26 -0.0309 0.00000
27 0.2301 0.00000
28 0.4171 0.00000
29 0.6338 0.00000
30 0.9744 0.00000
31 1.0340 0.00000
32 1.1746 0.00000
33 1.5662 0.00000
34 1.6258 0.00000
35 1.6864 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2892 2.00000
2 -23.9646 2.00000
3 -23.6042 2.00000
4 -23.2761 2.00000
5 -14.0361 2.00000
6 -13.3794 2.00000
7 -12.5287 2.00000
8 -11.4760 2.00000
9 -10.4293 2.00000
10 -9.9950 2.00000
11 -9.3951 2.00000
12 -9.2925 2.00000
13 -8.8609 2.00000
14 -8.6876 2.00000
15 -8.3753 2.00000
16 -8.1745 2.00000
17 -7.8222 2.00000
18 -7.2920 2.00000
19 -7.2383 2.00000
20 -7.0471 2.00000
21 -6.8056 2.00000
22 -6.2689 2.00027
23 -6.2430 2.00054
24 -5.9935 2.05022
25 -5.8307 1.94723
26 0.0553 0.00000
27 0.2222 0.00000
28 0.4720 0.00000
29 0.6268 0.00000
30 0.7529 0.00000
31 1.1760 0.00000
32 1.3398 0.00000
33 1.4940 0.00000
34 1.5861 0.00000
35 1.6722 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2891 2.00000
2 -23.9647 2.00000
3 -23.6041 2.00000
4 -23.2760 2.00000
5 -14.0352 2.00000
6 -13.3794 2.00000
7 -12.5311 2.00000
8 -11.4761 2.00000
9 -10.4238 2.00000
10 -9.9950 2.00000
11 -9.3956 2.00000
12 -9.3001 2.00000
13 -8.8589 2.00000
14 -8.6867 2.00000
15 -8.3766 2.00000
16 -8.1760 2.00000
17 -7.8218 2.00000
18 -7.2883 2.00000
19 -7.2363 2.00000
20 -7.0474 2.00000
21 -6.8055 2.00000
22 -6.2649 2.00030
23 -6.2480 2.00047
24 -5.9889 2.05233
25 -5.8317 1.95032
26 0.0418 0.00000
27 0.3045 0.00000
28 0.4905 0.00000
29 0.5705 0.00000
30 0.8287 0.00000
31 1.1178 0.00000
32 1.2001 0.00000
33 1.3633 0.00000
34 1.4696 0.00000
35 1.6452 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2890 2.00000
2 -23.9646 2.00000
3 -23.6042 2.00000
4 -23.2761 2.00000
5 -14.0352 2.00000
6 -13.3792 2.00000
7 -12.5313 2.00000
8 -11.4761 2.00000
9 -10.4245 2.00000
10 -9.9950 2.00000
11 -9.3945 2.00000
12 -9.2999 2.00000
13 -8.8597 2.00000
14 -8.6875 2.00000
15 -8.3760 2.00000
16 -8.1758 2.00000
17 -7.8227 2.00000
18 -7.2888 2.00000
19 -7.2357 2.00000
20 -7.0464 2.00000
21 -6.8040 2.00000
22 -6.2661 2.00029
23 -6.2480 2.00047
24 -5.9930 2.05044
25 -5.8272 1.93636
26 0.0243 0.00000
27 0.2574 0.00000
28 0.4154 0.00000
29 0.6716 0.00000
30 0.8806 0.00000
31 1.0672 0.00000
32 1.2750 0.00000
33 1.4238 0.00000
34 1.5317 0.00000
35 1.6492 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2890 2.00000
2 -23.9646 2.00000
3 -23.6040 2.00000
4 -23.2762 2.00000
5 -14.0361 2.00000
6 -13.3795 2.00000
7 -12.5287 2.00000
8 -11.4760 2.00000
9 -10.4280 2.00000
10 -9.9954 2.00000
11 -9.3965 2.00000
12 -9.2925 2.00000
13 -8.8598 2.00000
14 -8.6869 2.00000
15 -8.3753 2.00000
16 -8.1748 2.00000
17 -7.8224 2.00000
18 -7.2919 2.00000
19 -7.2387 2.00000
20 -7.0485 2.00000
21 -6.8062 2.00000
22 -6.2679 2.00028
23 -6.2431 2.00054
24 -5.9891 2.05224
25 -5.8357 1.96212
26 0.1313 0.00000
27 0.2467 0.00000
28 0.5410 0.00000
29 0.6663 0.00000
30 0.8385 0.00000
31 0.9782 0.00000
32 1.2335 0.00000
33 1.3593 0.00000
34 1.5654 0.00000
35 1.7609 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2886 2.00000
2 -23.9642 2.00000
3 -23.6037 2.00000
4 -23.2758 2.00000
5 -14.0350 2.00000
6 -13.3791 2.00000
7 -12.5310 2.00000
8 -11.4757 2.00000
9 -10.4230 2.00000
10 -9.9950 2.00000
11 -9.3957 2.00000
12 -9.2995 2.00000
13 -8.8583 2.00000
14 -8.6865 2.00000
15 -8.3755 2.00000
16 -8.1758 2.00000
17 -7.8225 2.00000
18 -7.2878 2.00000
19 -7.2356 2.00000
20 -7.0469 2.00000
21 -6.8040 2.00000
22 -6.2645 2.00030
23 -6.2476 2.00048
24 -5.9883 2.05257
25 -5.8318 1.95084
26 0.0846 0.00000
27 0.2985 0.00000
28 0.4927 0.00000
29 0.5927 0.00000
30 0.9356 0.00000
31 1.1421 0.00000
32 1.2234 0.00000
33 1.3712 0.00000
34 1.4291 0.00000
35 1.7190 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
13.667 -16.746 -0.048 -0.019 0.009 0.060 0.024 -0.011
-16.746 20.547 0.061 0.025 -0.011 -0.077 -0.031 0.014
-0.048 0.061 -10.243 0.016 -0.039 12.652 -0.021 0.053
-0.019 0.025 0.016 -10.242 0.063 -0.021 12.651 -0.084
0.009 -0.011 -0.039 0.063 -10.321 0.053 -0.084 12.756
0.060 -0.077 12.652 -0.021 0.053 -15.547 0.028 -0.071
0.024 -0.031 -0.021 12.651 -0.084 0.028 -15.545 0.113
-0.011 0.014 0.053 -0.084 12.756 -0.071 0.113 -15.686
total augmentation occupancy for first ion, spin component: 1
3.002 0.568 0.167 0.067 -0.030 0.068 0.027 -0.012
0.568 0.139 0.157 0.063 -0.028 0.031 0.013 -0.006
0.167 0.157 2.279 -0.032 0.078 0.290 -0.022 0.054
0.067 0.063 -0.032 2.287 -0.122 -0.022 0.289 -0.086
-0.030 -0.028 0.078 -0.122 2.434 0.054 -0.086 0.396
0.068 0.031 0.290 -0.022 0.054 0.041 -0.006 0.015
0.027 0.013 -0.022 0.289 -0.086 -0.006 0.043 -0.024
-0.012 -0.006 0.054 -0.086 0.396 0.015 -0.024 0.072
------------------------ 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 -91.17966 1161.14588 -98.72691 -57.07271 -82.08710 -658.66195
Hartree 700.66866 1526.97005 715.87932 -40.67761 -51.69338 -471.67988
E(xc) -204.47884 -203.27329 -204.47702 -0.04397 -0.05593 -0.41708
Local -1203.97566 -3223.11548 -1213.51524 93.71176 132.06493 1116.68850
n-local 16.55912 16.17109 16.37686 -0.29527 -0.42722 0.22311
augment 8.14830 5.52400 8.15737 0.26051 0.09313 0.52952
Kinetic 764.03661 705.56032 766.26200 4.34337 1.67295 12.73153
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6884023 -3.4843792 -2.5105588 0.2260794 -0.4326137 -0.5862572
in kB -4.3072971 -5.5825933 -4.0223604 0.3622193 -0.6931238 -0.9392880
external PRESSURE = -4.6374170 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
-----------------------------------------------------------------------------------------------
-.451E+02 0.194E+03 0.608E+02 0.487E+02 -.213E+03 -.688E+02 -.355E+01 0.197E+02 0.799E+01 0.294E-03 -.421E-03 -.116E-04
-.391E+02 -.403E+02 0.135E+03 0.254E+02 0.372E+02 -.144E+03 0.137E+02 0.326E+01 0.890E+01 0.539E-03 0.197E-03 0.291E-03
0.379E+02 0.668E+02 -.158E+03 -.278E+02 -.709E+02 0.171E+03 -.101E+02 0.404E+01 -.124E+02 0.319E-04 -.705E-04 0.129E-03
0.509E+02 -.134E+03 0.300E+02 -.363E+02 0.114E+03 -.560E+02 -.146E+02 0.206E+02 0.260E+02 0.148E-03 0.118E-03 0.918E-04
0.112E+03 0.141E+03 -.932E+01 -.114E+03 -.143E+03 0.885E+01 0.264E+01 0.224E+01 0.437E+00 0.304E-03 0.208E-03 0.151E-03
-.168E+03 0.616E+02 0.367E+02 0.172E+03 -.619E+02 -.365E+02 -.349E+01 0.183E+00 -.125E+00 0.201E-03 -.969E-03 0.316E-03
0.996E+02 -.568E+02 -.150E+03 -.102E+03 0.586E+02 0.153E+03 0.185E+01 -.209E+01 -.233E+01 0.796E-04 -.418E-03 0.110E-03
-.467E+02 -.145E+03 0.546E+02 0.474E+02 0.149E+03 -.554E+02 -.636E+00 -.423E+01 0.742E+00 0.710E-04 0.882E-03 0.143E-04
0.953E+01 0.427E+02 -.270E+02 -.954E+01 -.453E+02 0.288E+02 0.238E-01 0.258E+01 -.182E+01 0.124E-04 -.259E-04 -.155E-04
0.451E+02 0.157E+02 0.272E+02 -.476E+02 -.156E+02 -.292E+02 0.244E+01 -.438E-01 0.199E+01 -.345E-05 -.106E-04 0.197E-04
-.326E+02 0.237E+02 0.370E+02 0.339E+02 -.251E+02 -.394E+02 -.144E+01 0.136E+01 0.245E+01 0.275E-04 -.793E-04 0.217E-04
-.451E+02 0.260E+01 -.287E+02 0.470E+02 -.219E+01 0.310E+02 -.195E+01 -.371E+00 -.238E+01 0.222E-04 -.463E-04 0.149E-06
0.498E+02 -.522E+01 -.170E+02 -.531E+02 0.516E+01 0.173E+02 0.316E+01 0.860E-01 -.242E+00 -.775E-05 -.136E-04 0.171E-04
-.873E+01 -.172E+02 -.478E+02 0.102E+02 0.181E+02 0.506E+02 -.141E+01 -.872E+00 -.274E+01 0.211E-05 0.527E-05 -.562E-07
0.258E+02 -.304E+02 0.251E+02 -.288E+02 0.316E+02 -.257E+02 0.291E+01 -.113E+01 0.445E+00 0.486E-04 0.727E-04 0.224E-04
-.255E+02 -.225E+02 0.334E+02 0.274E+02 0.234E+02 -.358E+02 -.175E+01 -.896E+00 0.238E+01 0.791E-05 0.788E-04 -.198E-05
-.292E+02 -.288E+02 -.235E+02 0.304E+02 0.299E+02 0.261E+02 -.125E+01 -.102E+01 -.261E+01 -.283E-04 0.577E-04 -.174E-04
0.221E+02 -.103E+03 -.498E+01 -.231E+02 0.111E+03 0.509E+01 0.108E+01 -.801E+01 -.677E-01 0.456E-05 0.192E-03 0.252E-04
-----------------------------------------------------------------------------------------------
0.124E+02 -.354E+02 -.266E+02 -.284E-13 0.114E-12 -.409E-13 -.124E+02 0.354E+02 0.266E+02 0.175E-02 -.243E-03 0.116E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67431 2.34309 4.83190 -0.011387 0.062335 0.018119
5.26393 4.78875 3.87199 0.016097 0.175752 -0.085237
3.25737 3.67422 6.72536 0.016598 -0.034272 0.000752
3.17623 6.14690 5.86100 -0.020449 0.551900 -0.112018
3.29818 2.36921 5.73216 -0.004111 0.014193 -0.032877
5.88048 3.35117 4.33726 0.118507 -0.116333 0.060379
2.71144 5.17334 7.10431 -0.047053 -0.271266 0.141808
5.32689 6.44307 3.84951 0.065675 -0.161977 0.016789
3.28486 1.14873 6.58436 0.021963 0.002815 -0.018594
2.13511 2.39045 4.80035 -0.023490 0.013912 0.024700
6.56074 2.70283 3.17686 -0.085525 0.026244 0.081645
6.82618 3.53848 5.48341 -0.035383 0.042043 -0.087576
1.23082 5.13860 7.22242 -0.089972 0.020634 0.038022
3.35733 5.58503 8.37451 0.008396 0.015900 0.099337
3.96821 6.99955 3.63655 0.009038 0.056639 -0.085030
6.17827 6.87048 2.70274 0.096467 -0.014142 -0.040561
5.93822 6.94825 5.11781 -0.044288 0.031709 -0.058759
3.03230 7.11302 5.89810 0.008916 -0.416087 0.039101
-----------------------------------------------------------------------------------
total drift: 0.013272 -0.019744 0.019527
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3072402775 eV
energy without entropy= -90.3307096876 energy(sigma->0) = -90.31506341
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.238 2.968 0.005 4.211
2 1.232 2.977 0.005 4.214
3 1.233 2.981 0.005 4.218
4 1.244 2.953 0.010 4.207
5 0.671 0.956 0.307 1.933
6 0.670 0.956 0.308 1.934
7 0.674 0.967 0.306 1.948
8 0.686 0.971 0.202 1.860
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.154
15 0.152 0.001 0.000 0.153
16 0.152 0.001 0.000 0.152
17 0.150 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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.770
User time (sec): 157.922
System time (sec): 0.848
Elapsed time (sec): 158.906
Maximum memory used (kb): 892012.
Average memory used (kb): N/A
Minor page faults: 177116
Major page faults: 0
Voluntary context switches: 3072