iterations/neb0_image02_iter119_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 02:01:51
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 0.468 0.240 0.481- 5 1.64 6 1.64
2 0.538 0.477 0.374- 6 1.64 8 1.65
3 0.328 0.373 0.669- 5 1.64 7 1.64
4 0.276 0.631 0.600- 18 0.96 7 1.65
5 0.330 0.242 0.569- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.593 0.334 0.432- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.262 0.515 0.717- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.535 0.642 0.375- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.327 0.119 0.653- 5 1.49
10 0.213 0.248 0.478- 5 1.49
11 0.660 0.261 0.321- 6 1.48
12 0.684 0.359 0.547- 6 1.49
13 0.117 0.496 0.738- 7 1.48
14 0.334 0.557 0.841- 7 1.49
15 0.397 0.691 0.347- 8 1.49
16 0.628 0.693 0.269- 8 1.49
17 0.580 0.693 0.508- 8 1.50
18 0.340 0.702 0.610- 4 0.96
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.467904250 0.240060120 0.480683150
0.537996580 0.477285970 0.374051500
0.328110230 0.372583200 0.669437260
0.275530020 0.630745680 0.599734460
0.329765010 0.242464780 0.569356320
0.593275930 0.334175500 0.431698230
0.262432040 0.515402390 0.717376880
0.535281300 0.641933980 0.374783060
0.327087360 0.119002210 0.652595100
0.212588040 0.247562280 0.477506820
0.660460390 0.261129630 0.321485760
0.684203360 0.358841860 0.547275630
0.117179890 0.495679180 0.738249050
0.333820190 0.556561600 0.841449290
0.397093540 0.690804870 0.347305330
0.627825710 0.693070420 0.269459280
0.579984910 0.693368650 0.508290080
0.339547380 0.701845650 0.610320820
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)
0.46790425 0.24006012 0.48068315
0.53799658 0.47728597 0.37405150
0.32811023 0.37258320 0.66943726
0.27553002 0.63074568 0.59973446
0.32976501 0.24246478 0.56935632
0.59327593 0.33417550 0.43169823
0.26243204 0.51540239 0.71737688
0.53528130 0.64193398 0.37478306
0.32708736 0.11900221 0.65259510
0.21258804 0.24756228 0.47750682
0.66046039 0.26112963 0.32148576
0.68420336 0.35884186 0.54727563
0.11717989 0.49567918 0.73824905
0.33382019 0.55656160 0.84144929
0.39709354 0.69080487 0.34730533
0.62782571 0.69307042 0.26945928
0.57998491 0.69336865 0.50829008
0.33954738 0.70184565 0.61032082
position of ions in cartesian coordinates (Angst):
4.67904250 2.40060120 4.80683150
5.37996580 4.77285970 3.74051500
3.28110230 3.72583200 6.69437260
2.75530020 6.30745680 5.99734460
3.29765010 2.42464780 5.69356320
5.93275930 3.34175500 4.31698230
2.62432040 5.15402390 7.17376880
5.35281300 6.41933980 3.74783060
3.27087360 1.19002210 6.52595100
2.12588040 2.47562280 4.77506820
6.60460390 2.61129630 3.21485760
6.84203360 3.58841860 5.47275630
1.17179890 4.95679180 7.38249050
3.33820190 5.56561600 8.41449290
3.97093540 6.90804870 3.47305330
6.27825710 6.93070420 2.69459280
5.79984910 6.93368650 5.08290080
3.39547380 7.01845650 6.10320820
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1349
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) : 0.3649028E+03 (-0.1433040E+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 = 895.26105798
-Hartree energ DENC = -2689.19120669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90310101
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00158536
eigenvalues EBANDS = -273.79652373
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.90283193 eV
energy without entropy = 364.90124656 energy(sigma->0) = 364.90230347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3609249E+03 (-0.3463802E+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 = 895.26105798
-Hartree energ DENC = -2689.19120669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90310101
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00343739
eigenvalues EBANDS = -634.72328058
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.97792710 eV
energy without entropy = 3.97448971 energy(sigma->0) = 3.97678131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9951540E+02 (-0.9918212E+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 = 895.26105798
-Hartree energ DENC = -2689.19120669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90310101
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01891994
eigenvalues EBANDS = -734.25415888
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.53746865 eV
energy without entropy = -95.55638859 energy(sigma->0) = -95.54377529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4672766E+01 (-0.4661621E+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 = 895.26105798
-Hartree energ DENC = -2689.19120669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90310101
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02554063
eigenvalues EBANDS = -738.93354539
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21023446 eV
energy without entropy = -100.23577510 energy(sigma->0) = -100.21874801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8979022E-01 (-0.8975261E-01)
number of electron 50.0000156 magnetization
augmentation part 2.6743369 magnetization
Broyden mixing:
rms(total) = 0.22237E+01 rms(broyden)= 0.22227E+01
rms(prec ) = 0.27344E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.26105798
-Hartree energ DENC = -2689.19120669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90310101
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02506826
eigenvalues EBANDS = -739.02286324
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30002468 eV
energy without entropy = -100.32509295 energy(sigma->0) = -100.30838077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8628003E+01 (-0.3093296E+01)
number of electron 50.0000135 magnetization
augmentation part 2.1131765 magnetization
Broyden mixing:
rms(total) = 0.11714E+01 rms(broyden)= 0.11710E+01
rms(prec ) = 0.13050E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1686
1.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.26105798
-Hartree energ DENC = -2792.29664064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.65964552
PAW double counting = 3106.29974204 -3044.71687377
entropy T*S EENTRO = 0.02085423
eigenvalues EBANDS = -632.53495859
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67202203 eV
energy without entropy = -91.69287626 energy(sigma->0) = -91.67897344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8197805E+00 (-0.1845995E+00)
number of electron 50.0000133 magnetization
augmentation part 2.0246110 magnetization
Broyden mixing:
rms(total) = 0.48323E+00 rms(broyden)= 0.48316E+00
rms(prec ) = 0.59036E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2587
1.1432 1.3742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.26105798
-Hartree energ DENC = -2818.71647630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.75789801
PAW double counting = 4739.92060545 -4678.45392704
entropy T*S EENTRO = 0.01956957
eigenvalues EBANDS = -607.27612036
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85224150 eV
energy without entropy = -90.87181108 energy(sigma->0) = -90.85876469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3838690E+00 (-0.5547378E-01)
number of electron 50.0000134 magnetization
augmentation part 2.0478139 magnetization
Broyden mixing:
rms(total) = 0.16949E+00 rms(broyden)= 0.16948E+00
rms(prec ) = 0.23142E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4687
2.2056 1.1003 1.1003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.26105798
-Hartree energ DENC = -2833.68609386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.98597827
PAW double counting = 5444.64606455 -5383.18165884
entropy T*S EENTRO = 0.01861521
eigenvalues EBANDS = -593.14748703
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46837254 eV
energy without entropy = -90.48698774 energy(sigma->0) = -90.47457761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8941671E-01 (-0.1393507E-01)
number of electron 50.0000133 magnetization
augmentation part 2.0513913 magnetization
Broyden mixing:
rms(total) = 0.43276E-01 rms(broyden)= 0.43253E-01
rms(prec ) = 0.86707E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5199
2.3745 1.1080 1.1080 1.4891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.26105798
-Hartree energ DENC = -2849.95785719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02877649
PAW double counting = 5757.39807030 -5695.98990793
entropy T*S EENTRO = 0.01838382
eigenvalues EBANDS = -577.77263049
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37895583 eV
energy without entropy = -90.39733965 energy(sigma->0) = -90.38508377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.6061454E-02 (-0.4899390E-02)
number of electron 50.0000133 magnetization
augmentation part 2.0402842 magnetization
Broyden mixing:
rms(total) = 0.32660E-01 rms(broyden)= 0.32646E-01
rms(prec ) = 0.55136E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5347
2.2691 2.2691 0.9059 1.1148 1.1148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.26105798
-Hartree energ DENC = -2858.97324309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40386074
PAW double counting = 5792.23316038 -5730.83962098
entropy T*S EENTRO = 0.01803816
eigenvalues EBANDS = -569.11129876
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37289438 eV
energy without entropy = -90.39093254 energy(sigma->0) = -90.37890710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3529021E-02 (-0.7279328E-03)
number of electron 50.0000133 magnetization
augmentation part 2.0423300 magnetization
Broyden mixing:
rms(total) = 0.14906E-01 rms(broyden)= 0.14904E-01
rms(prec ) = 0.33668E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5471
2.6856 1.9369 1.0583 1.1288 1.2364 1.2364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.26105798
-Hartree energ DENC = -2859.93494459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35324084
PAW double counting = 5740.76434764 -5679.33850896
entropy T*S EENTRO = 0.01796599
eigenvalues EBANDS = -568.13473350
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37642340 eV
energy without entropy = -90.39438939 energy(sigma->0) = -90.38241206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3459257E-02 (-0.8097598E-03)
number of electron 50.0000133 magnetization
augmentation part 2.0472217 magnetization
Broyden mixing:
rms(total) = 0.13877E-01 rms(broyden)= 0.13865E-01
rms(prec ) = 0.24248E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5223
2.6346 2.6346 0.9575 1.1351 1.1351 1.0795 1.0795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.26105798
-Hartree energ DENC = -2862.36268177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42051710
PAW double counting = 5737.37030761 -5675.92960977
entropy T*S EENTRO = 0.01793040
eigenvalues EBANDS = -565.79255541
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37988266 eV
energy without entropy = -90.39781306 energy(sigma->0) = -90.38585946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.2609852E-02 (-0.1821237E-03)
number of electron 50.0000133 magnetization
augmentation part 2.0457554 magnetization
Broyden mixing:
rms(total) = 0.80203E-02 rms(broyden)= 0.80188E-02
rms(prec ) = 0.15320E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6556
3.3337 2.5307 2.1248 0.9365 1.0917 1.0917 1.0678 1.0678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.26105798
-Hartree energ DENC = -2863.23849026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40550332
PAW double counting = 5717.72171304 -5656.27836128
entropy T*S EENTRO = 0.01785671
eigenvalues EBANDS = -564.90692321
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38249251 eV
energy without entropy = -90.40034922 energy(sigma->0) = -90.38844474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3097455E-02 (-0.1426986E-03)
number of electron 50.0000133 magnetization
augmentation part 2.0443507 magnetization
Broyden mixing:
rms(total) = 0.62010E-02 rms(broyden)= 0.61982E-02
rms(prec ) = 0.97039E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7049
4.3536 2.4145 2.4145 1.1373 1.1373 1.0448 0.8853 0.9785 0.9785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.26105798
-Hartree energ DENC = -2864.76801172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44505141
PAW double counting = 5729.54549567 -5668.10264483
entropy T*S EENTRO = 0.01776372
eigenvalues EBANDS = -563.41945339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38558996 eV
energy without entropy = -90.40335369 energy(sigma->0) = -90.39151120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2166253E-02 (-0.3631695E-04)
number of electron 50.0000133 magnetization
augmentation part 2.0434110 magnetization
Broyden mixing:
rms(total) = 0.46605E-02 rms(broyden)= 0.46594E-02
rms(prec ) = 0.69053E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7814
5.2088 2.6821 2.3028 1.4923 1.0544 1.0544 1.0843 1.0843 0.9252 0.9252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.26105798
-Hartree energ DENC = -2865.29828679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45881168
PAW double counting = 5734.14794221 -5672.70806340
entropy T*S EENTRO = 0.01776601
eigenvalues EBANDS = -562.90213510
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38775622 eV
energy without entropy = -90.40552222 energy(sigma->0) = -90.39367822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1530008E-02 (-0.7911535E-04)
number of electron 50.0000133 magnetization
augmentation part 2.0454161 magnetization
Broyden mixing:
rms(total) = 0.34803E-02 rms(broyden)= 0.34760E-02
rms(prec ) = 0.48623E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8756
5.9076 2.9747 2.6205 1.8237 1.0195 1.0195 1.1492 1.1492 1.1728 0.9233
0.8721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.26105798
-Hartree energ DENC = -2865.19728951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44125277
PAW double counting = 5727.60703221 -5666.16261573
entropy T*S EENTRO = 0.01776691
eigenvalues EBANDS = -562.99164206
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38928622 eV
energy without entropy = -90.40705314 energy(sigma->0) = -90.39520853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.8383369E-03 (-0.1423111E-04)
number of electron 50.0000133 magnetization
augmentation part 2.0454187 magnetization
Broyden mixing:
rms(total) = 0.24914E-02 rms(broyden)= 0.24912E-02
rms(prec ) = 0.31434E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8613
6.4254 3.0570 2.4913 2.1217 1.0253 1.0253 1.1448 1.1448 1.0478 0.9072
0.9728 0.9728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.26105798
-Hartree energ DENC = -2865.28560404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44220999
PAW double counting = 5730.25216153 -5668.80822448
entropy T*S EENTRO = 0.01774521
eigenvalues EBANDS = -562.90462195
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39012456 eV
energy without entropy = -90.40786977 energy(sigma->0) = -90.39603963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2004109E-03 (-0.7109617E-05)
number of electron 50.0000133 magnetization
augmentation part 2.0451182 magnetization
Broyden mixing:
rms(total) = 0.10065E-02 rms(broyden)= 0.10054E-02
rms(prec ) = 0.13616E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8926
6.7481 3.2843 2.3845 2.3845 1.0488 1.0488 1.4427 1.1730 1.1730 1.0665
1.0665 0.8914 0.8914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.26105798
-Hartree energ DENC = -2865.25740397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44036296
PAW double counting = 5730.58599307 -5669.14207820
entropy T*S EENTRO = 0.01774165
eigenvalues EBANDS = -562.93114965
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39032497 eV
energy without entropy = -90.40806662 energy(sigma->0) = -90.39623885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 522
total energy-change (2. order) :-0.1726889E-03 (-0.2796107E-05)
number of electron 50.0000133 magnetization
augmentation part 2.0448036 magnetization
Broyden mixing:
rms(total) = 0.34987E-03 rms(broyden)= 0.34892E-03
rms(prec ) = 0.55514E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9402
7.3542 4.0601 2.6580 2.3020 1.7303 1.0264 1.0264 1.1022 1.1022 1.0680
1.0680 0.9545 0.8555 0.8555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.26105798
-Hartree energ DENC = -2865.26846540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44144632
PAW double counting = 5732.12084008 -5670.67734690
entropy T*S EENTRO = 0.01773137
eigenvalues EBANDS = -562.92091231
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39049766 eV
energy without entropy = -90.40822903 energy(sigma->0) = -90.39640812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5279986E-04 (-0.6035393E-06)
number of electron 50.0000133 magnetization
augmentation part 2.0447266 magnetization
Broyden mixing:
rms(total) = 0.54867E-03 rms(broyden)= 0.54855E-03
rms(prec ) = 0.68458E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9262
7.5107 4.0908 2.6261 2.0306 2.0306 1.0755 1.0755 1.1725 1.1725 1.1830
1.1830 1.0138 0.9004 0.9142 0.9142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.26105798
-Hartree energ DENC = -2865.26946344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44162918
PAW double counting = 5732.43344688 -5670.99004111
entropy T*S EENTRO = 0.01773096
eigenvalues EBANDS = -562.92006211
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39055046 eV
energy without entropy = -90.40828142 energy(sigma->0) = -90.39646078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.3578352E-04 (-0.5429126E-06)
number of electron 50.0000133 magnetization
augmentation part 2.0447053 magnetization
Broyden mixing:
rms(total) = 0.51592E-03 rms(broyden)= 0.51585E-03
rms(prec ) = 0.65455E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9806
7.7353 4.5025 2.7145 2.7145 2.1945 1.6606 1.0362 1.0362 1.1257 1.1257
1.0894 1.0894 0.9417 0.9417 0.8905 0.8905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.26105798
-Hartree energ DENC = -2865.26874220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44189384
PAW double counting = 5731.69743980 -5670.25419560
entropy T*S EENTRO = 0.01773690
eigenvalues EBANDS = -562.92092816
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39058624 eV
energy without entropy = -90.40832315 energy(sigma->0) = -90.39649854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.2014500E-04 (-0.4695159E-06)
number of electron 50.0000133 magnetization
augmentation part 2.0447672 magnetization
Broyden mixing:
rms(total) = 0.29351E-03 rms(broyden)= 0.29342E-03
rms(prec ) = 0.36674E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9382
7.7470 4.5660 2.7966 2.7966 2.0402 1.9158 1.0694 1.0694 1.0645 1.0645
1.1146 1.1146 1.0013 1.0013 0.8911 0.8911 0.8055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.26105798
-Hartree energ DENC = -2865.24901594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44087497
PAW double counting = 5730.92300042 -5669.47955082
entropy T*S EENTRO = 0.01773755
eigenvalues EBANDS = -562.93986174
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39060639 eV
energy without entropy = -90.40834394 energy(sigma->0) = -90.39651891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1681950E-05 (-0.4274799E-06)
number of electron 50.0000133 magnetization
augmentation part 2.0447672 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.26105798
-Hartree energ DENC = -2865.24244580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44043233
PAW double counting = 5730.83470882 -5669.39113276
entropy T*S EENTRO = 0.01773426
eigenvalues EBANDS = -562.94611408
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39060807 eV
energy without entropy = -90.40834233 energy(sigma->0) = -90.39651949
--------------------------------------------------------------------------------------------------------
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 -79.6564 2 -79.6598 3 -79.6605 4 -79.6782 5 -93.1102
6 -93.0801 7 -92.9974 8 -92.7606 9 -39.6526 10 -39.6332
11 -39.6307 12 -39.6237 13 -39.5741 14 -39.6848 15 -39.6624
16 -39.6584 17 -39.7664 18 -44.1123
E-fermi : -5.7604 XC(G=0): -2.6523 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2533 2.00000
2 -24.0271 2.00000
3 -23.6580 2.00000
4 -23.3324 2.00000
5 -14.0641 2.00000
6 -13.4264 2.00000
7 -12.6048 2.00000
8 -11.5757 2.00000
9 -10.5199 2.00000
10 -9.8249 2.00000
11 -9.4346 2.00000
12 -9.3467 2.00000
13 -8.9581 2.00000
14 -8.5955 2.00000
15 -8.4823 2.00000
16 -8.1918 2.00000
17 -7.8615 2.00000
18 -7.6151 2.00000
19 -7.1119 2.00000
20 -6.8984 2.00000
21 -6.7837 2.00000
22 -6.4683 2.00001
23 -6.3658 2.00016
24 -6.1416 2.02142
25 -5.9198 1.97838
26 -0.0024 0.00000
27 0.0719 0.00000
28 0.5790 0.00000
29 0.6284 0.00000
30 0.7133 0.00000
31 1.1731 0.00000
32 1.3760 0.00000
33 1.5317 0.00000
34 1.5851 0.00000
35 1.7660 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2539 2.00000
2 -24.0275 2.00000
3 -23.6584 2.00000
4 -23.3329 2.00000
5 -14.0644 2.00000
6 -13.4267 2.00000
7 -12.6053 2.00000
8 -11.5762 2.00000
9 -10.5194 2.00000
10 -9.8251 2.00000
11 -9.4367 2.00000
12 -9.3474 2.00000
13 -8.9580 2.00000
14 -8.5960 2.00000
15 -8.4819 2.00000
16 -8.1917 2.00000
17 -7.8625 2.00000
18 -7.6156 2.00000
19 -7.1145 2.00000
20 -6.8996 2.00000
21 -6.7849 2.00000
22 -6.4694 2.00001
23 -6.3676 2.00015
24 -6.1364 2.02312
25 -5.9248 1.99078
26 0.0753 0.00000
27 0.1347 0.00000
28 0.5338 0.00000
29 0.6825 0.00000
30 0.7580 0.00000
31 0.9342 0.00000
32 1.3099 0.00000
33 1.4451 0.00000
34 1.6552 0.00000
35 1.7445 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2539 2.00000
2 -24.0275 2.00000
3 -23.6584 2.00000
4 -23.3329 2.00000
5 -14.0638 2.00000
6 -13.4264 2.00000
7 -12.6070 2.00000
8 -11.5765 2.00000
9 -10.5167 2.00000
10 -9.8247 2.00000
11 -9.4344 2.00000
12 -9.3513 2.00000
13 -8.9577 2.00000
14 -8.5953 2.00000
15 -8.4857 2.00000
16 -8.1935 2.00000
17 -7.8639 2.00000
18 -7.6145 2.00000
19 -7.1123 2.00000
20 -6.8977 2.00000
21 -6.7811 2.00000
22 -6.4743 2.00001
23 -6.3645 2.00017
24 -6.1419 2.02131
25 -5.9144 1.96375
26 0.0021 0.00000
27 0.1042 0.00000
28 0.5109 0.00000
29 0.6428 0.00000
30 0.9594 0.00000
31 1.0094 0.00000
32 1.0950 0.00000
33 1.5350 0.00000
34 1.5907 0.00000
35 1.6816 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2539 2.00000
2 -24.0276 2.00000
3 -23.6583 2.00000
4 -23.3328 2.00000
5 -14.0644 2.00000
6 -13.4265 2.00000
7 -12.6053 2.00000
8 -11.5764 2.00000
9 -10.5198 2.00000
10 -9.8257 2.00000
11 -9.4361 2.00000
12 -9.3468 2.00000
13 -8.9580 2.00000
14 -8.5954 2.00000
15 -8.4826 2.00000
16 -8.1922 2.00000
17 -7.8625 2.00000
18 -7.6161 2.00000
19 -7.1144 2.00000
20 -6.8962 2.00000
21 -6.7846 2.00000
22 -6.4696 2.00001
23 -6.3669 2.00016
24 -6.1422 2.02124
25 -5.9211 1.98178
26 0.0774 0.00000
27 0.1313 0.00000
28 0.5074 0.00000
29 0.6756 0.00000
30 0.7173 0.00000
31 1.0587 0.00000
32 1.2355 0.00000
33 1.4813 0.00000
34 1.6308 0.00000
35 1.6710 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2538 2.00000
2 -24.0276 2.00000
3 -23.6584 2.00000
4 -23.3328 2.00000
5 -14.0638 2.00000
6 -13.4264 2.00000
7 -12.6071 2.00000
8 -11.5763 2.00000
9 -10.5159 2.00000
10 -9.8245 2.00000
11 -9.4361 2.00000
12 -9.3515 2.00000
13 -8.9571 2.00000
14 -8.5953 2.00000
15 -8.4850 2.00000
16 -8.1929 2.00000
17 -7.8643 2.00000
18 -7.6141 2.00000
19 -7.1138 2.00000
20 -6.8985 2.00000
21 -6.7812 2.00000
22 -6.4748 2.00001
23 -6.3658 2.00016
24 -6.1358 2.02332
25 -5.9187 1.97567
26 0.0529 0.00000
27 0.1541 0.00000
28 0.5781 0.00000
29 0.6754 0.00000
30 0.8294 0.00000
31 1.0466 0.00000
32 1.1792 0.00000
33 1.3317 0.00000
34 1.5195 0.00000
35 1.6160 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2537 2.00000
2 -24.0275 2.00000
3 -23.6583 2.00000
4 -23.3330 2.00000
5 -14.0638 2.00000
6 -13.4262 2.00000
7 -12.6072 2.00000
8 -11.5766 2.00000
9 -10.5162 2.00000
10 -9.8252 2.00000
11 -9.4354 2.00000
12 -9.3509 2.00000
13 -8.9571 2.00000
14 -8.5947 2.00000
15 -8.4857 2.00000
16 -8.1934 2.00000
17 -7.8642 2.00000
18 -7.6145 2.00000
19 -7.1137 2.00000
20 -6.8951 2.00000
21 -6.7809 2.00000
22 -6.4752 2.00001
23 -6.3653 2.00016
24 -6.1418 2.02135
25 -5.9145 1.96425
26 0.0681 0.00000
27 0.1442 0.00000
28 0.5065 0.00000
29 0.6883 0.00000
30 0.8224 0.00000
31 1.0383 0.00000
32 1.1829 0.00000
33 1.3767 0.00000
34 1.5221 0.00000
35 1.6862 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2539 2.00000
2 -24.0275 2.00000
3 -23.6582 2.00000
4 -23.3330 2.00000
5 -14.0644 2.00000
6 -13.4266 2.00000
7 -12.6054 2.00000
8 -11.5763 2.00000
9 -10.5189 2.00000
10 -9.8254 2.00000
11 -9.4375 2.00000
12 -9.3470 2.00000
13 -8.9574 2.00000
14 -8.5953 2.00000
15 -8.4817 2.00000
16 -8.1917 2.00000
17 -7.8630 2.00000
18 -7.6159 2.00000
19 -7.1162 2.00000
20 -6.8969 2.00000
21 -6.7848 2.00000
22 -6.4702 2.00001
23 -6.3681 2.00015
24 -6.1361 2.02321
25 -5.9250 1.99132
26 0.0899 0.00000
27 0.2181 0.00000
28 0.5894 0.00000
29 0.6573 0.00000
30 0.8256 0.00000
31 0.9710 0.00000
32 1.2291 0.00000
33 1.3245 0.00000
34 1.4674 0.00000
35 1.6515 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2535 2.00000
2 -24.0271 2.00000
3 -23.6579 2.00000
4 -23.3326 2.00000
5 -14.0636 2.00000
6 -13.4261 2.00000
7 -12.6070 2.00000
8 -11.5761 2.00000
9 -10.5152 2.00000
10 -9.8247 2.00000
11 -9.4366 2.00000
12 -9.3508 2.00000
13 -8.9562 2.00000
14 -8.5941 2.00000
15 -8.4845 2.00000
16 -8.1925 2.00000
17 -7.8644 2.00000
18 -7.6138 2.00000
19 -7.1150 2.00000
20 -6.8955 2.00000
21 -6.7804 2.00000
22 -6.4754 2.00001
23 -6.3657 2.00016
24 -6.1352 2.02354
25 -5.9182 1.97425
26 0.1067 0.00000
27 0.1892 0.00000
28 0.5756 0.00000
29 0.6259 0.00000
30 0.9298 0.00000
31 1.1193 0.00000
32 1.1684 0.00000
33 1.3251 0.00000
34 1.4821 0.00000
35 1.6177 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 -0.046 -0.019 0.006 0.057 0.024 -0.008
-16.754 20.557 0.058 0.025 -0.008 -0.073 -0.031 0.010
-0.046 0.058 -10.246 0.015 -0.039 12.656 -0.020 0.052
-0.019 0.025 0.015 -10.247 0.063 -0.020 12.658 -0.084
0.006 -0.008 -0.039 0.063 -10.334 0.052 -0.084 12.773
0.057 -0.073 12.656 -0.020 0.052 -15.552 0.027 -0.070
0.024 -0.031 -0.020 12.658 -0.084 0.027 -15.554 0.113
-0.008 0.010 0.052 -0.084 12.773 -0.070 0.113 -15.709
total augmentation occupancy for first ion, spin component: 1
3.012 0.573 0.159 0.066 -0.022 0.064 0.027 -0.009
0.573 0.140 0.148 0.062 -0.021 0.029 0.012 -0.004
0.159 0.148 2.277 -0.030 0.077 0.285 -0.020 0.053
0.066 0.062 -0.030 2.293 -0.125 -0.020 0.290 -0.086
-0.022 -0.021 0.077 -0.125 2.450 0.053 -0.087 0.405
0.064 0.029 0.285 -0.020 0.053 0.040 -0.006 0.015
0.027 0.012 -0.020 0.290 -0.087 -0.006 0.042 -0.024
-0.009 -0.004 0.053 -0.086 0.405 0.015 -0.024 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -28.82980 1038.51532 -114.42655 -44.13001 -73.23095 -589.07301
Hartree 729.64927 1437.98574 697.63289 -56.45439 -46.78182 -432.96033
E(xc) -204.33152 -203.43356 -204.47732 0.12653 -0.03097 -0.25958
Local -1284.46414 -3022.75484 -1178.89450 111.01484 119.04265 1013.08725
n-local 16.96208 16.40203 15.83302 0.18873 -0.44510 -0.26577
augment 7.45652 6.11160 8.23543 -0.70470 0.07662 0.26785
Kinetic 753.40003 716.75205 765.65431 -9.62883 1.31928 8.83670
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6244997 -2.8886120 -2.9096788 0.4121538 -0.0502941 -0.3668848
in kB -4.2049139 -4.6280686 -4.6618213 0.6603434 -0.0805801 -0.5878145
external PRESSURE = -4.4982679 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
-----------------------------------------------------------------------------------------------
-.393E+02 0.185E+03 0.576E+02 0.419E+02 -.204E+03 -.655E+02 -.265E+01 0.187E+02 0.792E+01 -.116E-03 -.295E-03 0.330E-03
-.406E+02 -.415E+02 0.133E+03 0.302E+02 0.370E+02 -.145E+03 0.104E+02 0.452E+01 0.118E+02 0.754E-03 0.457E-03 0.322E-03
0.183E+02 0.551E+02 -.144E+03 -.595E+01 -.574E+02 0.154E+03 -.123E+02 0.230E+01 -.106E+02 -.393E-03 -.336E-03 0.767E-04
0.106E+03 -.141E+03 0.454E+02 -.131E+03 0.134E+03 -.728E+02 0.252E+02 0.704E+01 0.274E+02 -.469E-03 0.523E-03 0.410E-04
0.111E+03 0.137E+03 -.588E+01 -.114E+03 -.139E+03 0.560E+01 0.270E+01 0.221E+01 0.329E+00 -.676E-03 -.632E-03 0.180E-03
-.164E+03 0.605E+02 0.268E+02 0.168E+03 -.614E+02 -.266E+02 -.358E+01 0.890E+00 -.244E+00 0.107E-02 -.976E-03 0.407E-03
0.833E+02 -.404E+02 -.147E+03 -.853E+02 0.419E+02 0.150E+03 0.193E+01 -.161E+01 -.277E+01 -.328E-03 0.820E-03 -.955E-04
-.339E+02 -.144E+03 0.476E+02 0.339E+02 0.148E+03 -.478E+02 0.946E-03 -.354E+01 0.176E+00 -.572E-05 0.161E-02 0.454E-04
0.972E+01 0.428E+02 -.260E+02 -.975E+01 -.454E+02 0.277E+02 0.605E-01 0.262E+01 -.177E+01 -.638E-04 -.621E-04 0.420E-05
0.446E+02 0.147E+02 0.273E+02 -.470E+02 -.145E+02 -.293E+02 0.248E+01 -.103E+00 0.195E+01 -.315E-04 -.625E-04 0.728E-04
-.325E+02 0.262E+02 0.352E+02 0.340E+02 -.278E+02 -.376E+02 -.144E+01 0.159E+01 0.240E+01 0.747E-04 -.895E-04 -.119E-04
-.434E+02 0.101E+01 -.297E+02 0.453E+02 -.491E+00 0.322E+02 -.191E+01 -.508E+00 -.244E+01 0.868E-04 -.377E-04 0.475E-04
0.488E+02 0.675E+00 -.200E+02 -.520E+02 -.112E+01 0.205E+02 0.316E+01 0.407E+00 -.445E+00 -.244E-04 0.209E-04 0.154E-04
-.112E+02 -.160E+02 -.465E+02 0.127E+02 0.169E+02 0.491E+02 -.150E+01 -.843E+00 -.264E+01 -.228E-04 0.541E-04 0.360E-04
0.270E+02 -.269E+02 0.231E+02 -.298E+02 0.278E+02 -.237E+02 0.293E+01 -.101E+01 0.567E+00 0.397E-04 0.873E-04 0.230E-04
-.261E+02 -.238E+02 0.303E+02 0.281E+02 0.248E+02 -.325E+02 -.192E+01 -.107E+01 0.220E+01 -.173E-04 0.844E-04 0.698E-05
-.239E+02 -.286E+02 -.245E+02 0.248E+02 0.296E+02 0.272E+02 -.947E+00 -.104E+01 -.267E+01 -.235E-04 0.775E-04 -.125E-04
-.500E+02 -.850E+02 -.134E+02 0.559E+02 0.917E+02 0.141E+02 -.559E+01 -.643E+01 -.731E+00 -.325E-03 -.250E-03 -.294E-04
-----------------------------------------------------------------------------------------------
-.169E+02 -.241E+02 -.305E+02 -.497E-13 0.142E-13 0.284E-13 0.169E+02 0.241E+02 0.305E+02 -.473E-03 0.990E-03 0.146E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67904 2.40060 4.80683 -0.032115 -0.003986 0.021220
5.37997 4.77286 3.74052 -0.001748 0.018110 -0.024913
3.28110 3.72583 6.69437 0.047873 -0.023495 0.005193
2.75530 6.30746 5.99734 -0.228242 -0.193860 0.013437
3.29765 2.42465 5.69356 -0.047751 -0.000361 0.052893
5.93276 3.34176 4.31698 -0.032575 0.021992 -0.017971
2.62432 5.15402 7.17377 -0.046063 -0.055277 -0.000058
5.35281 6.41934 3.74783 0.014929 0.022941 -0.044690
3.27087 1.19002 6.52595 0.022349 0.023253 -0.016425
2.12588 2.47562 4.77507 0.008794 0.008722 -0.018358
6.60460 2.61130 3.21486 0.041156 -0.008505 -0.016237
6.84203 3.58842 5.47276 0.010748 0.013614 -0.011092
1.17180 4.95679 7.38249 -0.095313 -0.042583 0.047856
3.33820 5.56562 8.41449 0.003967 0.031967 -0.016519
3.97094 6.90805 3.47305 0.055037 -0.047380 -0.021791
6.27826 6.93070 2.69459 0.014552 0.000522 0.024424
5.79985 6.93369 5.08290 -0.016816 0.006602 -0.011614
3.39547 7.01846 6.10321 0.281218 0.227724 0.034645
-----------------------------------------------------------------------------------
total drift: 0.030261 0.007579 -0.002196
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3906080712 eV
energy without entropy= -90.4083423339 energy(sigma->0) = -90.39651949
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.978 0.005 4.217
4 1.244 2.952 0.011 4.207
5 0.671 0.957 0.307 1.935
6 0.671 0.958 0.309 1.938
7 0.674 0.964 0.302 1.939
8 0.686 0.976 0.204 1.866
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 0.156 0.006 0.000 0.162
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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): 160.686
User time (sec): 159.782
System time (sec): 0.904
Elapsed time (sec): 160.861
Maximum memory used (kb): 882872.
Average memory used (kb): N/A
Minor page faults: 158186
Major page faults: 0
Voluntary context switches: 3967