iterations/neb0_image01_iter19_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 2024.09.29 21:20:56
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 0.243 0.471- 5 1.64 6 1.65
2 0.558 0.476 0.367- 6 1.64 8 1.65
3 0.332 0.379 0.659- 5 1.64 7 1.65
4 0.271 0.644 0.627- 18 1.00 7 1.64
5 0.328 0.250 0.557- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.601 0.331 0.431- 11 1.49 12 1.50 2 1.64 1 1.65
7 0.267 0.514 0.727- 13 1.49 14 1.50 4 1.64 3 1.65
8 0.528 0.638 0.372- 16 1.47 17 1.49 15 1.51 2 1.65
9 0.317 0.126 0.639- 5 1.49
10 0.214 0.263 0.462- 5 1.49
11 0.675 0.249 0.330- 6 1.49
12 0.685 0.350 0.554- 6 1.50
13 0.122 0.489 0.747- 7 1.49
14 0.342 0.533 0.856- 7 1.50
15 0.387 0.682 0.338- 8 1.51
16 0.613 0.704 0.271- 8 1.47
17 0.559 0.689 0.508- 8 1.49
18 0.343 0.712 0.616- 4 1.00
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)
0.467867910 0.242790390 0.471484400
0.557664570 0.475572190 0.366611230
0.332262650 0.378775830 0.658693170
0.270512330 0.644425990 0.626969990
0.327754020 0.250277420 0.557259860
0.601381430 0.330964220 0.431153350
0.267219250 0.514016280 0.726774860
0.528254410 0.638159580 0.371708300
0.317080070 0.125720890 0.638657760
0.213630110 0.263200270 0.461726980
0.674714340 0.249240310 0.329915210
0.685040530 0.349973330 0.554147200
0.122008350 0.489321440 0.746947150
0.341891700 0.532617650 0.855637490
0.387461530 0.682292870 0.338432330
0.613291590 0.704427030 0.271116990
0.559313350 0.688652640 0.508216070
0.342738000 0.712089600 0.615605650
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)
0.46786791 0.24279039 0.47148440
0.55766457 0.47557219 0.36661123
0.33226265 0.37877583 0.65869317
0.27051233 0.64442599 0.62696999
0.32775402 0.25027742 0.55725986
0.60138143 0.33096422 0.43115335
0.26721925 0.51401628 0.72677486
0.52825441 0.63815958 0.37170830
0.31708007 0.12572089 0.63865776
0.21363011 0.26320027 0.46172698
0.67471434 0.24924031 0.32991521
0.68504053 0.34997333 0.55414720
0.12200835 0.48932144 0.74694715
0.34189170 0.53261765 0.85563749
0.38746153 0.68229287 0.33843233
0.61329159 0.70442703 0.27111699
0.55931335 0.68865264 0.50821607
0.34273800 0.71208960 0.61560565
position of ions in cartesian coordinates (Angst):
4.67867910 2.42790390 4.71484400
5.57664570 4.75572190 3.66611230
3.32262650 3.78775830 6.58693170
2.70512330 6.44425990 6.26969990
3.27754020 2.50277420 5.57259860
6.01381430 3.30964220 4.31153350
2.67219250 5.14016280 7.26774860
5.28254410 6.38159580 3.71708300
3.17080070 1.25720890 6.38657760
2.13630110 2.63200270 4.61726980
6.74714340 2.49240310 3.29915210
6.85040530 3.49973330 5.54147200
1.22008350 4.89321440 7.46947150
3.41891700 5.32617650 8.55637490
3.87461530 6.82292870 3.38432330
6.13291590 7.04427030 2.71116990
5.59313350 6.88652640 5.08216070
3.42738000 7.12089600 6.15605650
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
Maximum index for augmentation-charges 4058 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3647656E+03 (-0.1428643E+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 = 855.46504357
-Hartree energ DENC = -2652.30395555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.73788457
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00189426
eigenvalues EBANDS = -270.86009556
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.76558928 eV
energy without entropy = 364.76369502 energy(sigma->0) = 364.76495786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 847
total energy-change (2. order) :-0.3622428E+03 (-0.3502156E+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 = 855.46504357
-Hartree energ DENC = -2652.30395555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.73788457
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00225402
eigenvalues EBANDS = -633.10328256
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.52276205 eV
energy without entropy = 2.52050802 energy(sigma->0) = 2.52201071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.9818741E+02 (-0.9785842E+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 = 855.46504357
-Hartree energ DENC = -2652.30395555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.73788457
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02323447
eigenvalues EBANDS = -731.31167075
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.66464570 eV
energy without entropy = -95.68788017 energy(sigma->0) = -95.67239053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4383076E+01 (-0.4373065E+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 = 855.46504357
-Hartree energ DENC = -2652.30395555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.73788457
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03305899
eigenvalues EBANDS = -735.70457151
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.04772194 eV
energy without entropy = -100.08078093 energy(sigma->0) = -100.05874161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8783541E-01 (-0.8778529E-01)
number of electron 50.0000026 magnetization
augmentation part 2.6724141 magnetization
Broyden mixing:
rms(total) = 0.22114E+01 rms(broyden)= 0.22104E+01
rms(prec ) = 0.27218E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.46504357
-Hartree energ DENC = -2652.30395555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.73788457
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03257114
eigenvalues EBANDS = -735.79191907
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.13555735 eV
energy without entropy = -100.16812849 energy(sigma->0) = -100.14641440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8580813E+01 (-0.3103854E+01)
number of electron 50.0000022 magnetization
augmentation part 2.1093703 magnetization
Broyden mixing:
rms(total) = 0.11591E+01 rms(broyden)= 0.11588E+01
rms(prec ) = 0.12921E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1630
1.1630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.46504357
-Hartree energ DENC = -2754.76963577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.47089105
PAW double counting = 3092.38849416 -3030.79609418
entropy T*S EENTRO = 0.01994521
eigenvalues EBANDS = -629.96853961
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.55474438 eV
energy without entropy = -91.57468959 energy(sigma->0) = -91.56139278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8027100E+00 (-0.1813970E+00)
number of electron 50.0000021 magnetization
augmentation part 2.0232628 magnetization
Broyden mixing:
rms(total) = 0.48185E+00 rms(broyden)= 0.48179E+00
rms(prec ) = 0.58823E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2600
1.1397 1.3802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.46504357
-Hartree energ DENC = -2780.22538021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.51504313
PAW double counting = 4685.61031212 -4624.12839125
entropy T*S EENTRO = 0.01879731
eigenvalues EBANDS = -605.64261023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75203436 eV
energy without entropy = -90.77083167 energy(sigma->0) = -90.75830013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3784223E+00 (-0.5668550E-01)
number of electron 50.0000021 magnetization
augmentation part 2.0461319 magnetization
Broyden mixing:
rms(total) = 0.16766E+00 rms(broyden)= 0.16765E+00
rms(prec ) = 0.22792E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4671
2.2017 1.0998 1.0998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.46504357
-Hartree energ DENC = -2795.00396885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.74552228
PAW double counting = 5386.83555935 -5325.35426323
entropy T*S EENTRO = 0.01824564
eigenvalues EBANDS = -591.71490199
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37361204 eV
energy without entropy = -90.39185767 energy(sigma->0) = -90.37969392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8392055E-01 (-0.1381578E-01)
number of electron 50.0000021 magnetization
augmentation part 2.0491973 magnetization
Broyden mixing:
rms(total) = 0.43434E-01 rms(broyden)= 0.43410E-01
rms(prec ) = 0.85205E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4941
2.3515 1.1087 1.1087 1.4074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.46504357
-Hartree energ DENC = -2810.92197924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.77276977
PAW double counting = 5687.70670942 -5626.28105662
entropy T*S EENTRO = 0.01799244
eigenvalues EBANDS = -576.68432202
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28969149 eV
energy without entropy = -90.30768393 energy(sigma->0) = -90.29568897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.5723280E-02 (-0.4078267E-02)
number of electron 50.0000021 magnetization
augmentation part 2.0390267 magnetization
Broyden mixing:
rms(total) = 0.30477E-01 rms(broyden)= 0.30464E-01
rms(prec ) = 0.53349E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5181
2.2500 2.2500 1.1015 1.1015 0.8873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.46504357
-Hartree energ DENC = -2819.10313111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.11918970
PAW double counting = 5722.05379839 -5660.64128997
entropy T*S EENTRO = 0.01790333
eigenvalues EBANDS = -568.83063332
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28396821 eV
energy without entropy = -90.30187154 energy(sigma->0) = -90.28993599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3708827E-02 (-0.6255745E-03)
number of electron 50.0000021 magnetization
augmentation part 2.0401847 magnetization
Broyden mixing:
rms(total) = 0.16226E-01 rms(broyden)= 0.16224E-01
rms(prec ) = 0.34375E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5192
2.6293 1.9860 1.0563 1.0563 1.1938 1.1938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.46504357
-Hartree energ DENC = -2820.64108417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10418215
PAW double counting = 5677.75249256 -5616.31215865
entropy T*S EENTRO = 0.01777245
eigenvalues EBANDS = -567.30907615
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28767704 eV
energy without entropy = -90.30544949 energy(sigma->0) = -90.29360119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3292018E-02 (-0.6467611E-03)
number of electron 50.0000021 magnetization
augmentation part 2.0445914 magnetization
Broyden mixing:
rms(total) = 0.11740E-01 rms(broyden)= 0.11729E-01
rms(prec ) = 0.22671E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5215
2.6172 2.6172 0.9501 1.1270 1.1270 1.1058 1.1058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.46504357
-Hartree energ DENC = -2822.79010987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.16131574
PAW double counting = 5670.97946338 -5609.52526695
entropy T*S EENTRO = 0.01757274
eigenvalues EBANDS = -565.23413886
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29096905 eV
energy without entropy = -90.30854179 energy(sigma->0) = -90.29682663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.2959093E-02 (-0.1074111E-03)
number of electron 50.0000021 magnetization
augmentation part 2.0443910 magnetization
Broyden mixing:
rms(total) = 0.77635E-02 rms(broyden)= 0.77631E-02
rms(prec ) = 0.14834E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6598
3.4436 2.3349 2.1608 0.9366 1.0911 1.0911 1.1103 1.1103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.46504357
-Hartree energ DENC = -2823.80179391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15123651
PAW double counting = 5650.92233953 -5589.46384829
entropy T*S EENTRO = 0.01756373
eigenvalues EBANDS = -564.21962048
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29392815 eV
energy without entropy = -90.31149188 energy(sigma->0) = -90.29978272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2882831E-02 (-0.1645449E-03)
number of electron 50.0000021 magnetization
augmentation part 2.0425548 magnetization
Broyden mixing:
rms(total) = 0.53197E-02 rms(broyden)= 0.53152E-02
rms(prec ) = 0.89793E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7289
4.3869 2.6541 2.1899 1.1355 1.1355 1.0626 0.9313 1.0319 1.0319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.46504357
-Hartree energ DENC = -2825.26881010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18864161
PAW double counting = 5663.58234977 -5602.12511050
entropy T*S EENTRO = 0.01751873
eigenvalues EBANDS = -562.79159525
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29681098 eV
energy without entropy = -90.31432971 energy(sigma->0) = -90.30265055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.2203902E-02 (-0.3849421E-04)
number of electron 50.0000021 magnetization
augmentation part 2.0420637 magnetization
Broyden mixing:
rms(total) = 0.31100E-02 rms(broyden)= 0.31085E-02
rms(prec ) = 0.51420E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7552
5.1692 2.7039 2.2669 1.0660 1.0660 1.3704 1.0923 1.0923 0.8998 0.8254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.46504357
-Hartree energ DENC = -2825.61099091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18917054
PAW double counting = 5663.31247634 -5601.85649757
entropy T*S EENTRO = 0.01743076
eigenvalues EBANDS = -562.45079881
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29901488 eV
energy without entropy = -90.31644565 energy(sigma->0) = -90.30482514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1129275E-02 (-0.3073854E-04)
number of electron 50.0000021 magnetization
augmentation part 2.0428906 magnetization
Broyden mixing:
rms(total) = 0.28690E-02 rms(broyden)= 0.28669E-02
rms(prec ) = 0.41935E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8398
5.9115 2.9712 2.4943 1.7781 0.9058 1.0266 1.0266 1.0902 1.0902 0.9714
0.9714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.46504357
-Hartree energ DENC = -2825.71502955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18683818
PAW double counting = 5662.24160143 -5600.78348933
entropy T*S EENTRO = 0.01740320
eigenvalues EBANDS = -562.34766286
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30014416 eV
energy without entropy = -90.31754736 energy(sigma->0) = -90.30594522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.9158893E-03 (-0.1335993E-04)
number of electron 50.0000021 magnetization
augmentation part 2.0434130 magnetization
Broyden mixing:
rms(total) = 0.20495E-02 rms(broyden)= 0.20490E-02
rms(prec ) = 0.27342E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8578
6.4886 3.0963 2.5281 2.0451 1.0100 1.0100 1.0957 1.0957 1.0842 0.9067
0.9666 0.9666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.46504357
-Hartree energ DENC = -2825.75750327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18346785
PAW double counting = 5662.38640989 -5600.92709163
entropy T*S EENTRO = 0.01740976
eigenvalues EBANDS = -562.30394741
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30106004 eV
energy without entropy = -90.31846980 energy(sigma->0) = -90.30686330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2579758E-03 (-0.9464799E-05)
number of electron 50.0000021 magnetization
augmentation part 2.0431438 magnetization
Broyden mixing:
rms(total) = 0.12124E-02 rms(broyden)= 0.12108E-02
rms(prec ) = 0.16021E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9253
6.7987 3.5775 2.4733 2.4733 1.5871 0.9992 0.9992 1.0972 1.0972 1.0490
1.0490 0.9138 0.9138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.46504357
-Hartree energ DENC = -2825.74798850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18237358
PAW double counting = 5663.12183515 -5601.66255968
entropy T*S EENTRO = 0.01741469
eigenvalues EBANDS = -562.31258803
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30131802 eV
energy without entropy = -90.31873271 energy(sigma->0) = -90.30712292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 495
total energy-change (2. order) :-0.1760023E-03 (-0.2703710E-05)
number of electron 50.0000021 magnetization
augmentation part 2.0429189 magnetization
Broyden mixing:
rms(total) = 0.53281E-03 rms(broyden)= 0.53246E-03
rms(prec ) = 0.69811E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9588
7.3438 4.0549 2.7087 2.3741 1.8206 1.0001 1.0001 1.1046 1.1046 1.0430
1.0430 0.9650 0.9304 0.9304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.46504357
-Hartree energ DENC = -2825.73903505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18245797
PAW double counting = 5663.85916885 -5602.40021181
entropy T*S EENTRO = 0.01739846
eigenvalues EBANDS = -562.32146721
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30149402 eV
energy without entropy = -90.31889249 energy(sigma->0) = -90.30729351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4348004E-04 (-0.8165591E-06)
number of electron 50.0000021 magnetization
augmentation part 2.0428320 magnetization
Broyden mixing:
rms(total) = 0.44834E-03 rms(broyden)= 0.44821E-03
rms(prec ) = 0.56140E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9426
7.5698 4.2672 2.7034 2.2554 1.7871 1.0152 1.0152 1.1374 1.1374 1.3061
1.0905 1.0905 0.9498 0.9498 0.8644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.46504357
-Hartree energ DENC = -2825.74764038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18327621
PAW double counting = 5664.21939233 -5602.76076198
entropy T*S EENTRO = 0.01739751
eigenvalues EBANDS = -562.31339595
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30153750 eV
energy without entropy = -90.31893501 energy(sigma->0) = -90.30733667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.2330381E-04 (-0.2258822E-06)
number of electron 50.0000021 magnetization
augmentation part 2.0428452 magnetization
Broyden mixing:
rms(total) = 0.27724E-03 rms(broyden)= 0.27721E-03
rms(prec ) = 0.35690E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9819
7.6903 4.6764 2.6652 2.6652 1.9168 1.7421 1.0078 1.0078 1.1413 1.1413
1.0934 1.0934 1.0584 0.9432 0.9343 0.9343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.46504357
-Hartree energ DENC = -2825.74178890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18297222
PAW double counting = 5663.76960087 -5602.31109718
entropy T*S EENTRO = 0.01740014
eigenvalues EBANDS = -562.31884273
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30156081 eV
energy without entropy = -90.31896095 energy(sigma->0) = -90.30736085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 455
total energy-change (2. order) :-0.1883677E-04 (-0.3543381E-06)
number of electron 50.0000021 magnetization
augmentation part 2.0429135 magnetization
Broyden mixing:
rms(total) = 0.13708E-03 rms(broyden)= 0.13695E-03
rms(prec ) = 0.17823E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9636
7.7420 4.8266 2.7505 2.7505 1.9240 1.4085 1.4085 1.0151 1.0151 1.3883
1.1955 1.1955 0.9924 0.9924 1.0039 0.9054 0.8663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.46504357
-Hartree energ DENC = -2825.72916701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18226729
PAW double counting = 5663.15385168 -5601.69529100
entropy T*S EENTRO = 0.01739984
eigenvalues EBANDS = -562.33083521
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30157964 eV
energy without entropy = -90.31897948 energy(sigma->0) = -90.30737959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2540315E-05 (-0.1423074E-06)
number of electron 50.0000021 magnetization
augmentation part 2.0429135 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.46504357
-Hartree energ DENC = -2825.72940107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18231127
PAW double counting = 5663.13350999 -5601.67488889
entropy T*S EENTRO = 0.01739533
eigenvalues EBANDS = -562.33070358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30158218 eV
energy without entropy = -90.31897751 energy(sigma->0) = -90.30738063
--------------------------------------------------------------------------------------------------------
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 -79.5934 2 -79.7822 3 -79.6324 4 -79.6839 5 -93.0962
6 -93.1474 7 -92.9990 8 -92.8809 9 -39.6420 10 -39.6223
11 -39.6013 12 -39.5829 13 -39.4957 14 -39.5761 15 -39.6876
16 -39.7678 17 -39.9223 18 -43.7356
E-fermi : -5.7500 XC(G=0): -2.6605 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1385 2.00000
2 -23.9417 2.00000
3 -23.6406 2.00000
4 -23.2820 2.00000
5 -14.0767 2.00000
6 -13.5092 2.00000
7 -12.6788 2.00000
8 -11.6183 2.00000
9 -10.5731 2.00000
10 -9.7639 2.00000
11 -9.4069 2.00000
12 -9.2425 2.00000
13 -8.9883 2.00000
14 -8.5531 2.00000
15 -8.4356 2.00000
16 -8.1736 2.00000
17 -7.8698 2.00000
18 -7.5987 2.00000
19 -7.1089 2.00000
20 -6.9080 2.00000
21 -6.7446 2.00000
22 -6.5238 2.00000
23 -6.3308 2.00032
24 -6.1363 2.01983
25 -5.9101 1.98022
26 -0.1078 0.00000
27 0.0202 0.00000
28 0.5197 0.00000
29 0.6264 0.00000
30 0.7329 0.00000
31 1.1736 0.00000
32 1.3105 0.00000
33 1.5212 0.00000
34 1.6129 0.00000
35 1.7421 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1389 2.00000
2 -23.9423 2.00000
3 -23.6410 2.00000
4 -23.2825 2.00000
5 -14.0770 2.00000
6 -13.5094 2.00000
7 -12.6794 2.00000
8 -11.6188 2.00000
9 -10.5728 2.00000
10 -9.7633 2.00000
11 -9.4095 2.00000
12 -9.2430 2.00000
13 -8.9883 2.00000
14 -8.5536 2.00000
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16 -8.1737 2.00000
17 -7.8712 2.00000
18 -7.5993 2.00000
19 -7.1111 2.00000
20 -6.9096 2.00000
21 -6.7455 2.00000
22 -6.5251 2.00000
23 -6.3329 2.00030
24 -6.1313 2.02139
25 -5.9148 1.99176
26 -0.0897 0.00000
27 0.1241 0.00000
28 0.5672 0.00000
29 0.6653 0.00000
30 0.7778 0.00000
31 0.9389 0.00000
32 1.2818 0.00000
33 1.4314 0.00000
34 1.6111 0.00000
35 1.6831 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1390 2.00000
2 -23.9422 2.00000
3 -23.6410 2.00000
4 -23.2825 2.00000
5 -14.0764 2.00000
6 -13.5091 2.00000
7 -12.6813 2.00000
8 -11.6190 2.00000
9 -10.5704 2.00000
10 -9.7636 2.00000
11 -9.4073 2.00000
12 -9.2448 2.00000
13 -8.9880 2.00000
14 -8.5531 2.00000
15 -8.4405 2.00000
16 -8.1749 2.00000
17 -7.8733 2.00000
18 -7.5984 2.00000
19 -7.1085 2.00000
20 -6.9091 2.00000
21 -6.7419 2.00000
22 -6.5278 2.00000
23 -6.3284 2.00034
24 -6.1369 2.01965
25 -5.9050 1.96664
26 -0.0980 0.00000
27 0.0418 0.00000
28 0.4773 0.00000
29 0.6643 0.00000
30 0.8871 0.00000
31 0.9871 0.00000
32 1.1599 0.00000
33 1.4284 0.00000
34 1.5423 0.00000
35 1.7244 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1390 2.00000
2 -23.9421 2.00000
3 -23.6411 2.00000
4 -23.2824 2.00000
5 -14.0771 2.00000
6 -13.5092 2.00000
7 -12.6793 2.00000
8 -11.6191 2.00000
9 -10.5728 2.00000
10 -9.7645 2.00000
11 -9.4083 2.00000
12 -9.2435 2.00000
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20 -6.9067 2.00000
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22 -6.5245 2.00000
23 -6.3327 2.00030
24 -6.1377 2.01942
25 -5.9112 1.98293
26 -0.0875 0.00000
27 0.1364 0.00000
28 0.4599 0.00000
29 0.6858 0.00000
30 0.7476 0.00000
31 1.0368 0.00000
32 1.2319 0.00000
33 1.4172 0.00000
34 1.6056 0.00000
35 1.6843 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1390 2.00000
2 -23.9422 2.00000
3 -23.6411 2.00000
4 -23.2823 2.00000
5 -14.0763 2.00000
6 -13.5091 2.00000
7 -12.6814 2.00000
8 -11.6188 2.00000
9 -10.5697 2.00000
10 -9.7627 2.00000
11 -9.4094 2.00000
12 -9.2449 2.00000
13 -8.9875 2.00000
14 -8.5529 2.00000
15 -8.4398 2.00000
16 -8.1743 2.00000
17 -7.8740 2.00000
18 -7.5983 2.00000
19 -7.1102 2.00000
20 -6.9098 2.00000
21 -6.7418 2.00000
22 -6.5285 2.00000
23 -6.3299 2.00032
24 -6.1310 2.02148
25 -5.9090 1.97751
26 -0.0842 0.00000
27 0.1106 0.00000
28 0.5834 0.00000
29 0.7157 0.00000
30 0.8591 0.00000
31 0.9815 0.00000
32 1.1999 0.00000
33 1.2894 0.00000
34 1.5367 0.00000
35 1.5817 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1388 2.00000
2 -23.9421 2.00000
3 -23.6411 2.00000
4 -23.2826 2.00000
5 -14.0764 2.00000
6 -13.5088 2.00000
7 -12.6814 2.00000
8 -11.6192 2.00000
9 -10.5699 2.00000
10 -9.7639 2.00000
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14 -8.5512 2.00000
15 -8.4408 2.00000
16 -8.1761 2.00000
17 -7.8736 2.00000
18 -7.5987 2.00000
19 -7.1096 2.00000
20 -6.9072 2.00000
21 -6.7411 2.00000
22 -6.5279 2.00000
23 -6.3296 2.00033
24 -6.1374 2.01951
25 -5.9048 1.96621
26 -0.0425 0.00000
27 0.0835 0.00000
28 0.4764 0.00000
29 0.7050 0.00000
30 0.8237 0.00000
31 1.0149 0.00000
32 1.1322 0.00000
33 1.3008 0.00000
34 1.5259 0.00000
35 1.7384 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1388 2.00000
2 -23.9423 2.00000
3 -23.6410 2.00000
4 -23.2825 2.00000
5 -14.0770 2.00000
6 -13.5092 2.00000
7 -12.6795 2.00000
8 -11.6189 2.00000
9 -10.5722 2.00000
10 -9.7636 2.00000
11 -9.4103 2.00000
12 -9.2436 2.00000
13 -8.9871 2.00000
14 -8.5517 2.00000
15 -8.4355 2.00000
16 -8.1748 2.00000
17 -7.8715 2.00000
18 -7.5994 2.00000
19 -7.1123 2.00000
20 -6.9076 2.00000
21 -6.7444 2.00000
22 -6.5254 2.00000
23 -6.3342 2.00029
24 -6.1317 2.02124
25 -5.9149 1.99208
26 -0.0767 0.00000
27 0.2070 0.00000
28 0.6149 0.00000
29 0.6730 0.00000
30 0.8502 0.00000
31 0.9614 0.00000
32 1.1932 0.00000
33 1.2788 0.00000
34 1.4455 0.00000
35 1.5720 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1385 2.00000
2 -23.9419 2.00000
3 -23.6406 2.00000
4 -23.2821 2.00000
5 -14.0762 2.00000
6 -13.5087 2.00000
7 -12.6812 2.00000
8 -11.6187 2.00000
9 -10.5690 2.00000
10 -9.7627 2.00000
11 -9.4099 2.00000
12 -9.2452 2.00000
13 -8.9860 2.00000
14 -8.5506 2.00000
15 -8.4395 2.00000
16 -8.1751 2.00000
17 -7.8740 2.00000
18 -7.5980 2.00000
19 -7.1107 2.00000
20 -6.9073 2.00000
21 -6.7403 2.00000
22 -6.5283 2.00000
23 -6.3306 2.00032
24 -6.1309 2.02151
25 -5.9085 1.97610
26 -0.0395 0.00000
27 0.1486 0.00000
28 0.5902 0.00000
29 0.6407 0.00000
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31 1.0870 0.00000
32 1.1634 0.00000
33 1.3177 0.00000
34 1.5220 0.00000
35 1.5566 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
13.664 -16.741 -0.045 -0.022 0.004 0.056 0.028 -0.006
-16.741 20.541 0.057 0.028 -0.006 -0.072 -0.035 0.007
-0.045 0.057 -10.230 0.010 -0.036 12.635 -0.014 0.048
-0.022 0.028 0.010 -10.231 0.059 -0.014 12.635 -0.078
0.004 -0.006 -0.036 0.059 -10.329 0.048 -0.078 12.766
0.056 -0.072 12.635 -0.014 0.048 -15.522 0.018 -0.065
0.028 -0.035 -0.014 12.635 -0.078 0.018 -15.523 0.105
-0.006 0.007 0.048 -0.078 12.766 -0.065 0.105 -15.699
total augmentation occupancy for first ion, spin component: 1
3.003 0.569 0.155 0.076 -0.015 0.063 0.031 -0.006
0.569 0.139 0.146 0.071 -0.014 0.029 0.014 -0.003
0.155 0.146 2.263 -0.017 0.069 0.279 -0.013 0.049
0.076 0.071 -0.017 2.282 -0.117 -0.013 0.283 -0.081
-0.015 -0.014 0.069 -0.117 2.459 0.049 -0.081 0.414
0.063 0.029 0.279 -0.013 0.049 0.039 -0.004 0.014
0.031 0.014 -0.013 0.283 -0.081 -0.004 0.040 -0.023
-0.006 -0.003 0.049 -0.081 0.414 0.014 -0.023 0.078
------------------------ 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 -19.58823 985.65872 -110.60746 -66.23303 -30.02205 -577.33335
Hartree 727.53402 1396.65447 701.55361 -59.69877 -10.94296 -420.64260
E(xc) -203.94410 -203.16348 -204.21864 0.07639 -0.02886 -0.30676
Local -1288.86205 -2931.28313 -1186.83457 133.71723 38.00582 985.84946
n-local 16.28524 16.30309 15.98153 -0.26040 -1.01358 0.01832
augment 7.35299 6.33320 8.31069 -0.53699 0.27425 0.44087
Kinetic 749.49747 716.88939 764.95906 -6.66024 4.28138 11.37194
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.1915983 -5.0746854 -3.3227276 0.4041928 0.5540065 -0.6021155
in kB -6.7156838 -8.1305459 -5.3235988 0.6475885 0.8876167 -0.9646959
external PRESSURE = -6.7232761 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
-----------------------------------------------------------------------------------------------
-.298E+02 0.181E+03 0.641E+02 0.316E+02 -.200E+03 -.731E+02 -.176E+01 0.184E+02 0.900E+01 -.168E-04 -.564E-03 0.154E-03
-.656E+02 -.445E+02 0.132E+03 0.633E+02 0.408E+02 -.146E+03 0.210E+01 0.382E+01 0.140E+02 0.191E-03 0.358E-03 -.773E-04
0.144E+02 0.473E+02 -.122E+03 -.119E+01 -.481E+02 0.130E+03 -.132E+02 0.909E+00 -.752E+01 -.942E-04 -.931E-04 0.313E-03
0.100E+03 -.153E+03 0.168E+02 -.129E+03 0.153E+03 -.328E+02 0.299E+02 0.772E+00 0.158E+02 -.235E-03 0.517E-03 0.171E-03
0.118E+03 0.131E+03 0.247E+01 -.121E+03 -.133E+03 -.273E+01 0.263E+01 0.181E+01 0.206E+00 -.176E-03 -.239E-03 0.190E-03
-.161E+03 0.622E+02 0.166E+02 0.165E+03 -.641E+02 -.155E+02 -.349E+01 0.166E+01 -.942E+00 0.471E-03 -.840E-03 0.401E-03
0.723E+02 -.255E+02 -.149E+03 -.745E+02 0.259E+02 0.152E+03 0.222E+01 -.648E+00 -.293E+01 -.102E-03 0.350E-03 -.174E-04
-.120E+02 -.138E+03 0.444E+02 0.125E+02 0.143E+03 -.446E+02 -.721E+00 -.485E+01 0.623E-01 -.127E-03 0.110E-02 0.245E-04
0.125E+02 0.427E+02 -.244E+02 -.127E+02 -.452E+02 0.260E+02 0.223E+00 0.262E+01 -.173E+01 -.261E-04 -.739E-04 0.342E-04
0.439E+02 0.115E+02 0.289E+02 -.462E+02 -.113E+02 -.309E+02 0.239E+01 -.270E+00 0.201E+01 -.419E-04 -.375E-04 0.288E-04
-.335E+02 0.279E+02 0.314E+02 0.349E+02 -.295E+02 -.335E+02 -.155E+01 0.176E+01 0.212E+01 0.625E-04 -.104E-03 -.249E-04
-.411E+02 0.248E+01 -.319E+02 0.427E+02 -.200E+01 0.343E+02 -.173E+01 -.351E+00 -.255E+01 0.841E-04 -.391E-04 0.886E-04
0.483E+02 0.344E+01 -.203E+02 -.514E+02 -.393E+01 0.208E+02 0.311E+01 0.515E+00 -.418E+00 -.385E-04 0.987E-05 0.232E-04
-.124E+02 -.935E+01 -.463E+02 0.138E+02 0.980E+01 0.487E+02 -.153E+01 -.337E+00 -.267E+01 0.875E-05 0.264E-04 0.407E-04
0.286E+02 -.237E+02 0.225E+02 -.312E+02 0.242E+02 -.230E+02 0.278E+01 -.947E+00 0.674E+00 -.103E-04 0.939E-04 -.532E-05
-.236E+02 -.271E+02 0.294E+02 0.257E+02 0.287E+02 -.318E+02 -.182E+01 -.145E+01 0.221E+01 0.197E-05 0.967E-04 -.296E-04
-.205E+02 -.291E+02 -.245E+02 0.212E+02 0.302E+02 0.274E+02 -.696E+00 -.104E+01 -.280E+01 -.785E-05 0.102E-03 0.500E-04
-.524E+02 -.764E+02 0.421E+01 0.569E+02 0.806E+02 -.493E+01 -.532E+01 -.528E+01 0.103E+01 -.178E-03 -.942E-04 0.538E-04
-----------------------------------------------------------------------------------------------
-.135E+02 -.170E+02 -.256E+02 -.426E-13 0.000E+00 0.275E-13 0.135E+02 0.171E+02 0.256E+02 -.234E-03 0.572E-03 0.142E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67868 2.42790 4.71484 0.030957 0.085723 -0.012707
5.57665 4.75572 3.66611 -0.148612 0.132868 -0.027370
3.32263 3.78776 6.58693 0.035086 0.130138 0.015131
2.70512 6.44426 6.26970 0.756703 1.002573 -0.259721
3.27754 2.50277 5.57260 0.044483 -0.037044 -0.058575
6.01381 3.30964 4.31153 -0.078513 -0.236692 0.103198
2.67219 5.14016 7.26775 -0.025769 -0.191584 0.181238
5.28254 6.38160 3.71708 -0.221991 -0.019840 -0.094038
3.17080 1.25721 6.38658 0.006739 0.038678 -0.056129
2.13630 2.63200 4.61727 0.042900 -0.007496 0.048993
6.74714 2.49240 3.29915 -0.077861 0.206827 0.011782
6.85041 3.49973 5.54147 -0.096494 0.123160 -0.142582
1.22008 4.89321 7.46947 0.013218 0.027759 0.057134
3.41892 5.32618 8.55637 -0.077126 0.120840 -0.210788
3.87462 6.82293 3.38432 0.204566 -0.455515 0.109321
6.13292 7.04427 2.71117 0.296507 0.086247 -0.120281
5.59313 6.88653 5.08216 0.061396 0.076673 0.139916
3.42738 7.12090 6.15606 -0.766189 -1.083314 0.315478
-----------------------------------------------------------------------------------
total drift: -0.016068 0.020934 0.028889
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3015821834 eV
energy without entropy= -90.3189775088 energy(sigma->0) = -90.30738063
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.969 0.005 4.211
2 1.231 2.975 0.004 4.210
3 1.234 2.978 0.004 4.217
4 1.240 2.944 0.009 4.192
5 0.671 0.955 0.307 1.933
6 0.669 0.947 0.302 1.917
7 0.671 0.955 0.303 1.929
8 0.684 0.975 0.203 1.862
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.151
13 0.153 0.001 0.000 0.153
14 0.150 0.001 0.000 0.151
15 0.148 0.001 0.000 0.148
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.144 0.005 0.000 0.150
--------------------------------------------------
tot 9.14 15.71 1.14 25.99
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.328
User time (sec): 160.452
System time (sec): 0.876
Elapsed time (sec): 161.498
Maximum memory used (kb): 886188.
Average memory used (kb): N/A
Minor page faults: 181343
Major page faults: 0
Voluntary context switches: 4845