./iterations/neb0_image06_iter280_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 09:34:26
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.469 0.252 0.488- 5 1.64 6 1.65
2 0.586 0.491 0.533- 6 1.65 8 1.66
3 0.252 0.354 0.632- 7 1.64 5 1.65
4 0.329 0.573 0.514- 7 1.65 8 1.77
5 0.324 0.225 0.559- 9 1.48 10 1.48 1 1.64 3 1.65
6 0.609 0.339 0.473- 12 1.48 11 1.50 1 1.65 2 1.65
7 0.274 0.514 0.658- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.494 0.611 0.463- 16 1.46 17 1.52 2 1.66 4 1.77
9 0.342 0.124 0.666- 5 1.48
10 0.238 0.175 0.448- 5 1.48
11 0.638 0.353 0.327- 6 1.50
12 0.718 0.275 0.550- 6 1.48
13 0.146 0.568 0.714- 7 1.49
14 0.380 0.554 0.753- 7 1.49
15 0.404 0.786 0.493-
16 0.473 0.609 0.319- 8 1.46
17 0.596 0.724 0.473- 8 1.52
18 0.339 0.746 0.467-
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)
0.469436720 0.252229910 0.488145470
0.586067210 0.491448430 0.533362410
0.252044770 0.353620800 0.631934430
0.329261200 0.573017190 0.513517110
0.323710120 0.224529130 0.558970420
0.608578800 0.339444230 0.473006190
0.273676240 0.514226540 0.657705180
0.494133100 0.611103220 0.463313750
0.341717580 0.123902650 0.666226520
0.238190760 0.174522220 0.448382180
0.638346980 0.352859240 0.327111880
0.717798950 0.275194930 0.549604160
0.145880350 0.567897600 0.713521260
0.380374010 0.553886070 0.753279140
0.403804350 0.785964410 0.493456200
0.472659020 0.609004800 0.318825640
0.595797430 0.724159470 0.473393390
0.338608470 0.745507340 0.467303010
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)
0.46943672 0.25222991 0.48814547
0.58606721 0.49144843 0.53336241
0.25204477 0.35362080 0.63193443
0.32926120 0.57301719 0.51351711
0.32371012 0.22452913 0.55897042
0.60857880 0.33944423 0.47300619
0.27367624 0.51422654 0.65770518
0.49413310 0.61110322 0.46331375
0.34171758 0.12390265 0.66622652
0.23819076 0.17452222 0.44838218
0.63834698 0.35285924 0.32711188
0.71779895 0.27519493 0.54960416
0.14588035 0.56789760 0.71352126
0.38037401 0.55388607 0.75327914
0.40380435 0.78596441 0.49345620
0.47265902 0.60900480 0.31882564
0.59579743 0.72415947 0.47339339
0.33860847 0.74550734 0.46730301
position of ions in cartesian coordinates (Angst):
4.69436720 2.52229910 4.88145470
5.86067210 4.91448430 5.33362410
2.52044770 3.53620800 6.31934430
3.29261200 5.73017190 5.13517110
3.23710120 2.24529130 5.58970420
6.08578800 3.39444230 4.73006190
2.73676240 5.14226540 6.57705180
4.94133100 6.11103220 4.63313750
3.41717580 1.23902650 6.66226520
2.38190760 1.74522220 4.48382180
6.38346980 3.52859240 3.27111880
7.17798950 2.75194930 5.49604160
1.45880350 5.67897600 7.13521260
3.80374010 5.53886070 7.53279140
4.03804350 7.85964410 4.93456200
4.72659020 6.09004800 3.18825640
5.95797430 7.24159470 4.73393390
3.38608470 7.45507340 4.67303010
--------------------------------------------------------------------------------------------------------
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 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3736751E+03 (-0.1431659E+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 = 1176.27094385
-Hartree energ DENC = -2969.88801825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.62300125
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00653427
eigenvalues EBANDS = -266.06215026
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.67512884 eV
energy without entropy = 373.66859457 energy(sigma->0) = 373.67295075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3670475E+03 (-0.3541486E+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 = 1176.27094385
-Hartree energ DENC = -2969.88801825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.62300125
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145219
eigenvalues EBANDS = -633.10452820
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6.62766882 eV
energy without entropy = 6.62621663 energy(sigma->0) = 6.62718475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1011698E+03 (-0.1007389E+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 = 1176.27094385
-Hartree energ DENC = -2969.88801825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.62300125
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02720366
eigenvalues EBANDS = -734.30009120
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.54214271 eV
energy without entropy = -94.56934637 energy(sigma->0) = -94.55121059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4685503E+01 (-0.4668173E+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 = 1176.27094385
-Hartree energ DENC = -2969.88801825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.62300125
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02766146
eigenvalues EBANDS = -738.98605234
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.22764605 eV
energy without entropy = -99.25530751 energy(sigma->0) = -99.23686653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9457980E-01 (-0.9452614E-01)
number of electron 49.9999982 magnetization
augmentation part 2.6642542 magnetization
Broyden mixing:
rms(total) = 0.22192E+01 rms(broyden)= 0.22184E+01
rms(prec ) = 0.27219E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1176.27094385
-Hartree energ DENC = -2969.88801825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.62300125
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02766534
eigenvalues EBANDS = -739.08063601
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.32222585 eV
energy without entropy = -99.34989118 energy(sigma->0) = -99.33144763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8381991E+01 (-0.2963506E+01)
number of electron 49.9999981 magnetization
augmentation part 2.0871187 magnetization
Broyden mixing:
rms(total) = 0.11584E+01 rms(broyden)= 0.11580E+01
rms(prec ) = 0.12911E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1752
1.1752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1176.27094385
-Hartree energ DENC = -3070.25217981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.22702774
PAW double counting = 3097.05598998 -3035.36469344
entropy T*S EENTRO = 0.01431228
eigenvalues EBANDS = -635.52678645
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.94023467 eV
energy without entropy = -90.95454694 energy(sigma->0) = -90.94500543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8205988E+00 (-0.1656119E+00)
number of electron 49.9999980 magnetization
augmentation part 2.0066073 magnetization
Broyden mixing:
rms(total) = 0.48025E+00 rms(broyden)= 0.48018E+00
rms(prec ) = 0.58647E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2762
1.1107 1.4417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1176.27094385
-Hartree energ DENC = -3095.57162678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.21464681
PAW double counting = 4694.68340875 -4633.06382202
entropy T*S EENTRO = 0.01456257
eigenvalues EBANDS = -611.30290023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11963586 eV
energy without entropy = -90.13419843 energy(sigma->0) = -90.12449005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3815125E+00 (-0.5836246E-01)
number of electron 49.9999981 magnetization
augmentation part 2.0302134 magnetization
Broyden mixing:
rms(total) = 0.15971E+00 rms(broyden)= 0.15969E+00
rms(prec ) = 0.22207E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4617
2.1772 1.1040 1.1040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1176.27094385
-Hartree energ DENC = -3111.82488369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.47055094
PAW double counting = 5438.44963451 -5376.81962568
entropy T*S EENTRO = 0.01439828
eigenvalues EBANDS = -595.93429276
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.73812336 eV
energy without entropy = -89.75252165 energy(sigma->0) = -89.74292279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8624732E-01 (-0.1219394E-01)
number of electron 49.9999981 magnetization
augmentation part 2.0298216 magnetization
Broyden mixing:
rms(total) = 0.43633E-01 rms(broyden)= 0.43613E-01
rms(prec ) = 0.88167E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5173
2.3801 1.0790 1.0790 1.5310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1176.27094385
-Hartree energ DENC = -3128.19292365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44777422
PAW double counting = 5716.69543955 -5655.11883094
entropy T*S EENTRO = 0.01434922
eigenvalues EBANDS = -580.40377948
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.65187605 eV
energy without entropy = -89.66622527 energy(sigma->0) = -89.65665912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1000541E-01 (-0.3895440E-02)
number of electron 49.9999981 magnetization
augmentation part 2.0205162 magnetization
Broyden mixing:
rms(total) = 0.30280E-01 rms(broyden)= 0.30270E-01
rms(prec ) = 0.56104E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6497
2.4874 2.4874 0.9650 1.1544 1.1544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1176.27094385
-Hartree energ DENC = -3137.03952509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79342966
PAW double counting = 5734.89757701 -5673.33180004
entropy T*S EENTRO = 0.01430289
eigenvalues EBANDS = -571.88195010
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.64187064 eV
energy without entropy = -89.65617353 energy(sigma->0) = -89.64663827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4250342E-02 (-0.1285894E-02)
number of electron 49.9999981 magnetization
augmentation part 2.0283609 magnetization
Broyden mixing:
rms(total) = 0.18401E-01 rms(broyden)= 0.18391E-01
rms(prec ) = 0.34206E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5329
2.6414 2.1856 1.0707 1.0707 1.1146 1.1146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1176.27094385
-Hartree energ DENC = -3139.51350032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74723325
PAW double counting = 5649.70105534 -5588.09136277
entropy T*S EENTRO = 0.01429440
eigenvalues EBANDS = -569.40993592
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.64612098 eV
energy without entropy = -89.66041537 energy(sigma->0) = -89.65088578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9355586E-03 (-0.3499942E-03)
number of electron 49.9999981 magnetization
augmentation part 2.0249032 magnetization
Broyden mixing:
rms(total) = 0.98534E-02 rms(broyden)= 0.98503E-02
rms(prec ) = 0.22963E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6296
3.0121 2.5427 1.4410 0.9468 1.2647 1.0999 1.0999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1176.27094385
-Hartree energ DENC = -3141.86576068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84843000
PAW double counting = 5676.59028329 -5614.98836035
entropy T*S EENTRO = 0.01430573
eigenvalues EBANDS = -567.15204956
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.64705654 eV
energy without entropy = -89.66136227 energy(sigma->0) = -89.65182511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 638
total energy-change (2. order) :-0.4691639E-02 (-0.3198073E-03)
number of electron 49.9999981 magnetization
augmentation part 2.0251553 magnetization
Broyden mixing:
rms(total) = 0.87867E-02 rms(broyden)= 0.87814E-02
rms(prec ) = 0.14537E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6420
3.2648 2.3455 2.3455 0.9412 1.1341 1.1341 0.9854 0.9854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1176.27094385
-Hartree energ DENC = -3143.83561970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85384303
PAW double counting = 5664.23170303 -5602.61537020
entropy T*S EENTRO = 0.01435793
eigenvalues EBANDS = -565.20675731
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.65174818 eV
energy without entropy = -89.66610610 energy(sigma->0) = -89.65653415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1819370E-02 (-0.5569253E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0251122 magnetization
Broyden mixing:
rms(total) = 0.41223E-02 rms(broyden)= 0.41212E-02
rms(prec ) = 0.85136E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7946
4.8104 2.6364 2.1905 0.9312 1.1047 1.1512 1.1512 1.0878 1.0878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1176.27094385
-Hartree energ DENC = -3144.59239215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87300811
PAW double counting = 5670.15229885 -5608.53785126
entropy T*S EENTRO = 0.01431910
eigenvalues EBANDS = -564.46904523
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.65356755 eV
energy without entropy = -89.66788664 energy(sigma->0) = -89.65834058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 627
total energy-change (2. order) :-0.3299729E-02 (-0.8118528E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0241106 magnetization
Broyden mixing:
rms(total) = 0.36234E-02 rms(broyden)= 0.36196E-02
rms(prec ) = 0.57229E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8439
5.6259 2.7696 2.1686 1.7361 1.1060 1.1060 0.9361 0.9361 1.0272 1.0272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1176.27094385
-Hartree energ DENC = -3145.20609852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87595183
PAW double counting = 5671.42871549 -5609.81662091
entropy T*S EENTRO = 0.01429418
eigenvalues EBANDS = -563.85920440
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.65686727 eV
energy without entropy = -89.67116146 energy(sigma->0) = -89.66163200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1810945E-02 (-0.2023732E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0245245 magnetization
Broyden mixing:
rms(total) = 0.14440E-02 rms(broyden)= 0.14434E-02
rms(prec ) = 0.26195E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9142
6.3757 2.9071 2.5086 1.8737 1.0946 1.0946 1.1138 1.1138 0.9191 1.0275
1.0275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1176.27094385
-Hartree energ DENC = -3145.24865517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86919262
PAW double counting = 5671.73976061 -5610.12690097
entropy T*S EENTRO = 0.01432743
eigenvalues EBANDS = -563.81249778
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.65867822 eV
energy without entropy = -89.67300565 energy(sigma->0) = -89.66345403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) :-0.9154851E-03 (-0.2221561E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0246390 magnetization
Broyden mixing:
rms(total) = 0.22378E-02 rms(broyden)= 0.22364E-02
rms(prec ) = 0.29789E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9570
6.8761 3.2621 2.4226 2.2425 1.0591 1.0591 1.4422 1.0858 1.0858 0.9164
1.0159 1.0159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1176.27094385
-Hartree energ DENC = -3145.26940403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86802875
PAW double counting = 5672.48359547 -5610.87077978
entropy T*S EENTRO = 0.01433323
eigenvalues EBANDS = -563.79146239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.65959370 eV
energy without entropy = -89.67392693 energy(sigma->0) = -89.66437145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3632636E-03 (-0.6728229E-05)
number of electron 49.9999981 magnetization
augmentation part 2.0247115 magnetization
Broyden mixing:
rms(total) = 0.80774E-03 rms(broyden)= 0.80693E-03
rms(prec ) = 0.10982E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9438
7.3019 3.6695 2.6192 2.0785 1.5254 1.0374 1.0374 1.1005 1.1005 0.9087
0.9087 0.9911 0.9911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1176.27094385
-Hartree energ DENC = -3145.20974624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86455830
PAW double counting = 5671.00854223 -5609.39545081
entropy T*S EENTRO = 0.01430977
eigenvalues EBANDS = -563.84826526
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.65995697 eV
energy without entropy = -89.67426674 energy(sigma->0) = -89.66472689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.6006639E-04 (-0.1740785E-05)
number of electron 49.9999981 magnetization
augmentation part 2.0246601 magnetization
Broyden mixing:
rms(total) = 0.49963E-03 rms(broyden)= 0.49937E-03
rms(prec ) = 0.71501E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9596
7.4582 4.0148 2.6966 2.1452 1.7453 1.1125 1.1125 0.9403 0.9403 0.9258
1.1187 1.1187 1.0529 1.0529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1176.27094385
-Hartree energ DENC = -3145.22476876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86545318
PAW double counting = 5671.43581549 -5609.82285311
entropy T*S EENTRO = 0.01431557
eigenvalues EBANDS = -563.83407445
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66001703 eV
energy without entropy = -89.67433260 energy(sigma->0) = -89.66478889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 419
total energy-change (2. order) :-0.1008972E-03 (-0.1332824E-05)
number of electron 49.9999981 magnetization
augmentation part 2.0245607 magnetization
Broyden mixing:
rms(total) = 0.23399E-03 rms(broyden)= 0.23333E-03
rms(prec ) = 0.35235E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9794
7.7490 4.4423 2.6085 2.5912 1.7671 1.0366 1.0366 1.1114 1.1114 1.1168
1.1168 1.2205 0.9612 0.9555 0.8663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1176.27094385
-Hartree energ DENC = -3145.21064403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86521575
PAW double counting = 5671.18480357 -5609.57188317
entropy T*S EENTRO = 0.01432229
eigenvalues EBANDS = -563.84802740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66011793 eV
energy without entropy = -89.67444023 energy(sigma->0) = -89.66489203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.3507094E-04 (-0.3887562E-06)
number of electron 49.9999981 magnetization
augmentation part 2.0245543 magnetization
Broyden mixing:
rms(total) = 0.24734E-03 rms(broyden)= 0.24729E-03
rms(prec ) = 0.32868E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9679
7.8364 4.6097 2.6655 2.6655 1.8427 1.5485 1.0561 1.0561 1.1152 1.1152
1.1085 1.1085 0.9606 0.9606 0.9186 0.9186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1176.27094385
-Hartree energ DENC = -3145.19830632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86467946
PAW double counting = 5670.97305675 -5609.35994807
entropy T*S EENTRO = 0.01432103
eigenvalues EBANDS = -563.86005090
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66015300 eV
energy without entropy = -89.67447403 energy(sigma->0) = -89.66492668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 421
total energy-change (2. order) :-0.1425432E-04 (-0.1694221E-06)
number of electron 49.9999981 magnetization
augmentation part 2.0245431 magnetization
Broyden mixing:
rms(total) = 0.12896E-03 rms(broyden)= 0.12891E-03
rms(prec ) = 0.16972E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0126
7.9469 4.9183 2.9700 2.7404 2.2145 1.7961 1.0832 1.0832 1.1556 1.1556
1.1148 1.1148 1.0873 1.0873 0.9071 0.9193 0.9193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1176.27094385
-Hartree energ DENC = -3145.20452024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86505010
PAW double counting = 5671.04504344 -5609.43194161
entropy T*S EENTRO = 0.01431721
eigenvalues EBANDS = -563.85421119
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66016726 eV
energy without entropy = -89.67448447 energy(sigma->0) = -89.66493966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 443
total energy-change (2. order) :-0.6878206E-05 (-0.1680172E-06)
number of electron 49.9999981 magnetization
augmentation part 2.0245431 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1176.27094385
-Hartree energ DENC = -3145.20660741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86511862
PAW double counting = 5670.97070821 -5609.35761563
entropy T*S EENTRO = 0.01431498
eigenvalues EBANDS = -563.85218794
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66017414 eV
energy without entropy = -89.67448911 energy(sigma->0) = -89.66494579
--------------------------------------------------------------------------------------------------------
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 -79.6894 2 -79.6694 3 -79.7024 4 -79.4016 5 -93.0866
6 -93.1443 7 -93.0682 8 -93.4534 9 -39.5644 10 -39.5780
11 -39.6667 12 -39.8172 13 -39.7993 14 -39.5444 15 -41.0254
16 -39.7551 17 -39.6358 18 -41.3229
E-fermi : -5.6070 XC(G=0): -2.5538 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2633 2.00000
2 -23.8056 2.00000
3 -23.5910 2.00000
4 -23.0624 2.00000
5 -14.1218 2.00000
6 -13.1756 2.00000
7 -12.8757 2.00000
8 -11.3170 2.00000
9 -10.5889 2.00000
10 -10.0906 2.00000
11 -9.7377 2.00000
12 -9.3452 2.00000
13 -9.0913 2.00000
14 -8.7087 2.00000
15 -8.5174 2.00000
16 -8.3678 2.00000
17 -7.9826 2.00000
18 -7.6682 2.00000
19 -7.3331 2.00000
20 -7.0438 2.00000
21 -6.7486 2.00000
22 -6.4117 2.00000
23 -6.2521 2.00005
24 -6.0438 2.00844
25 -5.7671 1.98021
26 -0.1849 0.00000
27 0.0681 0.00000
28 0.4189 0.00000
29 0.5035 0.00000
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31 1.0261 0.00000
32 1.4094 0.00000
33 1.5424 0.00000
34 1.6752 0.00000
35 1.7275 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2639 2.00000
2 -23.8060 2.00000
3 -23.5915 2.00000
4 -23.0629 2.00000
5 -14.1220 2.00000
6 -13.1759 2.00000
7 -12.8760 2.00000
8 -11.3173 2.00000
9 -10.5890 2.00000
10 -10.0907 2.00000
11 -9.7381 2.00000
12 -9.3441 2.00000
13 -9.0963 2.00000
14 -8.7094 2.00000
15 -8.5183 2.00000
16 -8.3658 2.00000
17 -7.9829 2.00000
18 -7.6689 2.00000
19 -7.3336 2.00000
20 -7.0455 2.00000
21 -6.7491 2.00000
22 -6.4125 2.00000
23 -6.2531 2.00005
24 -6.0442 2.00838
25 -5.7693 1.98589
26 -0.1713 0.00000
27 0.1153 0.00000
28 0.4009 0.00000
29 0.6543 0.00000
30 0.6968 0.00000
31 0.9846 0.00000
32 1.2195 0.00000
33 1.5690 0.00000
34 1.6908 0.00000
35 1.7240 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2638 2.00000
2 -23.8061 2.00000
3 -23.5916 2.00000
4 -23.0628 2.00000
5 -14.1197 2.00000
6 -13.1814 2.00000
7 -12.8763 2.00000
8 -11.3084 2.00000
9 -10.5830 2.00000
10 -10.1035 2.00000
11 -9.7388 2.00000
12 -9.3594 2.00000
13 -9.0902 2.00000
14 -8.7114 2.00000
15 -8.5110 2.00000
16 -8.3487 2.00000
17 -7.9881 2.00000
18 -7.6690 2.00000
19 -7.3353 2.00000
20 -7.0462 2.00000
21 -6.7453 2.00000
22 -6.4119 2.00000
23 -6.2608 2.00004
24 -6.0431 2.00856
25 -5.7740 1.99677
26 -0.1376 0.00000
27 0.1755 0.00000
28 0.4053 0.00000
29 0.5519 0.00000
30 0.8932 0.00000
31 0.9702 0.00000
32 1.0772 0.00000
33 1.2839 0.00000
34 1.7202 0.00000
35 1.7899 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2638 2.00000
2 -23.8060 2.00000
3 -23.5916 2.00000
4 -23.0629 2.00000
5 -14.1220 2.00000
6 -13.1759 2.00000
7 -12.8760 2.00000
8 -11.3174 2.00000
9 -10.5893 2.00000
10 -10.0908 2.00000
11 -9.7383 2.00000
12 -9.3456 2.00000
13 -9.0916 2.00000
14 -8.7093 2.00000
15 -8.5180 2.00000
16 -8.3681 2.00000
17 -7.9834 2.00000
18 -7.6691 2.00000
19 -7.3337 2.00000
20 -7.0449 2.00000
21 -6.7493 2.00000
22 -6.4111 2.00000
23 -6.2537 2.00005
24 -6.0448 2.00830
25 -5.7688 1.98451
26 -0.1706 0.00000
27 0.0972 0.00000
28 0.5076 0.00000
29 0.5250 0.00000
30 0.6746 0.00000
31 0.8592 0.00000
32 1.3595 0.00000
33 1.4602 0.00000
34 1.6328 0.00000
35 1.8314 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2637 2.00000
2 -23.8061 2.00000
3 -23.5916 2.00000
4 -23.0628 2.00000
5 -14.1196 2.00000
6 -13.1813 2.00000
7 -12.8763 2.00000
8 -11.3081 2.00000
9 -10.5827 2.00000
10 -10.1031 2.00000
11 -9.7387 2.00000
12 -9.3578 2.00000
13 -9.0948 2.00000
14 -8.7116 2.00000
15 -8.5112 2.00000
16 -8.3465 2.00000
17 -7.9876 2.00000
18 -7.6687 2.00000
19 -7.3349 2.00000
20 -7.0467 2.00000
21 -6.7451 2.00000
22 -6.4121 2.00000
23 -6.2612 2.00004
24 -6.0429 2.00858
25 -5.7752 1.99962
26 -0.1385 0.00000
27 0.2780 0.00000
28 0.3791 0.00000
29 0.6848 0.00000
30 0.8007 0.00000
31 1.0400 0.00000
32 1.2062 0.00000
33 1.3264 0.00000
34 1.4417 0.00000
35 1.6536 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2636 2.00000
2 -23.8060 2.00000
3 -23.5916 2.00000
4 -23.0629 2.00000
5 -14.1196 2.00000
6 -13.1813 2.00000
7 -12.8763 2.00000
8 -11.3084 2.00000
9 -10.5830 2.00000
10 -10.1034 2.00000
11 -9.7390 2.00000
12 -9.3594 2.00000
13 -9.0902 2.00000
14 -8.7114 2.00000
15 -8.5110 2.00000
16 -8.3484 2.00000
17 -7.9881 2.00000
18 -7.6689 2.00000
19 -7.3351 2.00000
20 -7.0463 2.00000
21 -6.7452 2.00000
22 -6.4109 2.00000
23 -6.2617 2.00004
24 -6.0436 2.00848
25 -5.7745 1.99797
26 -0.1493 0.00000
27 0.2138 0.00000
28 0.5436 0.00000
29 0.5627 0.00000
30 0.8205 0.00000
31 0.9521 0.00000
32 1.0906 0.00000
33 1.2691 0.00000
34 1.5684 0.00000
35 1.6394 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2638 2.00000
2 -23.8060 2.00000
3 -23.5915 2.00000
4 -23.0629 2.00000
5 -14.1220 2.00000
6 -13.1759 2.00000
7 -12.8760 2.00000
8 -11.3171 2.00000
9 -10.5889 2.00000
10 -10.0905 2.00000
11 -9.7382 2.00000
12 -9.3440 2.00000
13 -9.0962 2.00000
14 -8.7094 2.00000
15 -8.5184 2.00000
16 -8.3658 2.00000
17 -7.9828 2.00000
18 -7.6687 2.00000
19 -7.3332 2.00000
20 -7.0456 2.00000
21 -6.7492 2.00000
22 -6.4114 2.00000
23 -6.2539 2.00005
24 -6.0448 2.00830
25 -5.7700 1.98738
26 -0.1799 0.00000
27 0.1307 0.00000
28 0.4774 0.00000
29 0.6671 0.00000
30 0.7817 0.00000
31 0.9255 0.00000
32 1.2889 0.00000
33 1.3988 0.00000
34 1.5251 0.00000
35 1.6813 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2634 2.00000
2 -23.8056 2.00000
3 -23.5912 2.00000
4 -23.0625 2.00000
5 -14.1195 2.00000
6 -13.1811 2.00000
7 -12.8762 2.00000
8 -11.3077 2.00000
9 -10.5823 2.00000
10 -10.1027 2.00000
11 -9.7386 2.00000
12 -9.3575 2.00000
13 -9.0945 2.00000
14 -8.7112 2.00000
15 -8.5108 2.00000
16 -8.3459 2.00000
17 -7.9872 2.00000
18 -7.6679 2.00000
19 -7.3343 2.00000
20 -7.0463 2.00000
21 -6.7446 2.00000
22 -6.4105 2.00000
23 -6.2612 2.00004
24 -6.0427 2.00861
25 -5.7753 1.99965
26 -0.1600 0.00000
27 0.2911 0.00000
28 0.4652 0.00000
29 0.7042 0.00000
30 0.8797 0.00000
31 1.0086 0.00000
32 1.2639 0.00000
33 1.3720 0.00000
34 1.4242 0.00000
35 1.4941 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
13.681 -16.763 -0.028 -0.028 0.003 0.036 0.035 -0.004
-16.763 20.570 0.036 0.035 -0.004 -0.046 -0.045 0.005
-0.028 0.036 -10.251 0.008 -0.051 12.663 -0.011 0.068
-0.028 0.035 0.008 -10.237 0.045 -0.011 12.644 -0.060
0.003 -0.004 -0.051 0.045 -10.357 0.068 -0.060 12.805
0.036 -0.046 12.663 -0.011 0.068 -15.562 0.014 -0.091
0.035 -0.045 -0.011 12.644 -0.060 0.014 -15.537 0.081
-0.004 0.005 0.068 -0.060 12.805 -0.091 0.081 -15.753
total augmentation occupancy for first ion, spin component: 1
3.010 0.573 0.098 0.093 -0.015 0.040 0.037 -0.006
0.573 0.139 0.093 0.090 -0.010 0.018 0.017 -0.003
0.098 0.093 2.270 -0.029 0.112 0.282 -0.013 0.072
0.093 0.090 -0.029 2.256 -0.075 -0.013 0.265 -0.059
-0.015 -0.010 0.112 -0.075 2.484 0.072 -0.059 0.428
0.040 0.018 0.282 -0.013 0.072 0.040 -0.004 0.021
0.037 0.017 -0.013 0.265 -0.059 -0.004 0.036 -0.016
-0.006 -0.003 0.072 -0.059 0.428 0.021 -0.016 0.082
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 644.67918 1155.77896 -624.18939 28.73274 -42.10633 -496.47722
Hartree 1242.89378 1629.60114 272.70892 12.24249 -38.18243 -324.71133
E(xc) -203.98493 -203.70234 -204.93374 0.01755 0.01761 -0.40369
Local -2458.10604 -3348.10935 -242.31476 -39.98198 83.75931 808.31524
n-local 15.86929 13.79537 17.00099 1.01968 -0.60968 0.34181
augment 6.80443 7.13160 7.66350 -0.16908 -0.13239 0.38523
Kinetic 737.27789 740.01938 763.89689 -3.68732 -3.74491 13.73775
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.0333499 2.0478353 -2.6345207 -1.8259253 -0.9988294 1.1877981
in kB -11.2686737 3.2809953 -4.2209693 -2.9254561 -1.6003019 1.9030632
external PRESSURE = -4.0695492 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
-----------------------------------------------------------------------------------------------
-.493E+02 0.180E+03 0.883E+02 0.506E+02 -.191E+03 -.997E+02 -.103E+01 0.118E+02 0.115E+02 -.933E-05 -.180E-03 -.192E-03
-.200E+03 -.721E+02 -.852E+02 0.213E+03 0.794E+02 0.109E+03 -.138E+02 -.752E+01 -.238E+02 -.276E-03 -.100E-04 -.573E-03
0.182E+03 0.826E+02 -.122E+03 -.200E+03 -.891E+02 0.130E+03 0.184E+02 0.640E+01 -.825E+01 -.353E-04 0.291E-04 0.605E-04
0.137E+03 -.123E+03 0.916E+02 -.149E+03 0.127E+03 -.112E+03 0.140E+02 -.386E+01 0.207E+02 0.125E-03 0.230E-03 -.192E-03
0.811E+02 0.162E+03 -.618E+01 -.825E+02 -.166E+03 0.627E+01 0.146E+01 0.379E+01 -.157E+00 0.838E-04 0.250E-03 0.547E-04
-.169E+03 0.791E+02 0.664E+02 0.171E+03 -.789E+02 -.677E+02 -.275E+01 -.278E+00 0.119E+01 -.140E-03 -.739E-03 -.304E-03
0.914E+02 -.907E+02 -.157E+03 -.895E+02 0.927E+02 0.159E+03 -.150E+01 -.201E+01 -.242E+01 -.396E-04 -.316E-03 -.115E-03
-.557E+02 -.147E+03 0.849E+02 0.615E+02 0.146E+03 -.921E+02 -.638E+01 0.367E+00 0.745E+01 -.536E-03 0.416E-03 -.352E-03
0.240E+01 0.409E+02 -.348E+02 -.199E+01 -.432E+02 0.372E+02 -.381E+00 0.215E+01 -.233E+01 -.464E-05 -.157E-04 -.164E-05
0.341E+02 0.286E+02 0.333E+02 -.360E+02 -.297E+02 -.357E+02 0.181E+01 0.108E+01 0.241E+01 0.331E-04 -.109E-04 0.154E-05
-.255E+02 0.627E+01 0.508E+02 0.261E+02 -.611E+01 -.537E+02 -.612E+00 -.295E+00 0.306E+01 -.771E-06 -.285E-04 -.244E-04
-.436E+02 0.252E+02 -.171E+02 0.460E+02 -.266E+02 0.188E+02 -.239E+01 0.140E+01 -.168E+01 0.513E-05 -.214E-04 -.185E-04
0.413E+02 -.225E+02 -.280E+02 -.440E+02 0.236E+02 0.288E+02 0.267E+01 -.111E+01 -.128E+01 0.183E-04 -.113E-04 0.287E-04
-.168E+02 -.200E+02 -.519E+02 0.191E+02 0.206E+02 0.542E+02 -.226E+01 -.902E+00 -.199E+01 -.196E-04 0.183E-04 0.200E-04
-.968E+01 -.458E+02 -.318E+01 0.118E+02 0.488E+02 0.402E+01 -.317E+01 -.253E+01 -.152E+01 -.157E-04 -.130E-04 -.248E-04
-.197E+01 -.147E+02 0.566E+02 0.145E+01 0.144E+02 -.604E+02 0.499E+00 -.288E-01 0.328E+01 -.216E-04 0.253E-04 0.964E-05
-.340E+02 -.403E+02 0.530E+01 0.354E+02 0.423E+02 -.461E+01 -.208E+01 -.208E+01 -.282E-01 -.712E-04 0.352E-04 -.493E-04
0.301E+02 -.367E+02 0.197E+02 -.330E+02 0.361E+02 -.207E+02 0.382E+01 0.203E+01 0.129E+01 0.150E-04 -.363E-04 -.119E-04
-----------------------------------------------------------------------------------------------
-.635E+01 -.850E+01 -.743E+01 0.711E-14 -.355E-13 -.497E-13 0.634E+01 0.845E+01 0.742E+01 -.889E-03 -.379E-03 -.168E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69437 2.52230 4.88145 0.191582 0.217314 0.121260
5.86067 4.91448 5.33362 -0.137063 -0.140419 -0.294961
2.52045 3.53621 6.31934 0.112401 -0.149046 0.198625
3.29261 5.73017 5.13517 1.114385 -0.165941 0.089621
3.23710 2.24529 5.58970 -0.022141 -0.276459 -0.063415
6.08579 3.39444 4.73006 -0.263557 -0.159124 -0.071757
2.73676 5.14227 6.57705 0.339971 0.006127 -0.042037
4.94133 6.11103 4.63314 -0.558376 -0.234766 0.202503
3.41718 1.23903 6.66227 0.032820 -0.139949 0.052625
2.38191 1.74522 4.48382 -0.162350 0.041489 0.061760
6.38347 3.52859 3.27112 0.028526 -0.140169 0.091350
7.17799 2.75195 5.49604 0.050460 -0.041390 0.033896
1.45880 5.67898 7.13521 -0.014270 0.023621 -0.457018
3.80374 5.53886 7.53279 0.075114 -0.332878 0.315229
4.03804 7.85964 4.93456 -1.031358 0.480087 -0.680539
4.72659 6.09005 3.18826 -0.018487 -0.313806 -0.526055
5.95797 7.24159 4.73393 -0.661942 -0.071702 0.665952
3.38608 7.45507 4.67303 0.924285 1.397009 0.302962
-----------------------------------------------------------------------------------
total drift: -0.005612 -0.048428 -0.014919
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.6601741354 eV
energy without entropy= -89.6744891118 energy(sigma->0) = -89.66494579
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.974 0.005 4.213
2 1.247 2.946 0.007 4.200
3 1.238 2.969 0.005 4.212
4 1.249 2.925 0.006 4.180
5 0.672 0.954 0.307 1.933
6 0.676 0.956 0.301 1.933
7 0.673 0.963 0.302 1.938
8 0.668 0.907 0.268 1.844
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.151 0.001 0.000 0.152
12 0.152 0.001 0.000 0.153
13 0.151 0.001 0.000 0.151
14 0.153 0.001 0.000 0.154
15 0.154 0.001 0.000 0.155
16 0.155 0.001 0.000 0.156
17 0.147 0.001 0.000 0.148
18 0.143 0.002 0.000 0.144
--------------------------------------------------
tot 9.17 15.60 1.20 25.98
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): 162.061
User time (sec): 161.201
System time (sec): 0.860
Elapsed time (sec): 162.237
Maximum memory used (kb): 888508.
Average memory used (kb): N/A
Minor page faults: 180861
Major page faults: 0
Voluntary context switches: 3454