./iterations/neb0_image04_iter225_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 06:59:52
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 0.465 0.258 0.489- 6 1.63 5 1.64
2 0.550 0.503 0.422- 6 1.63 8 1.64
3 0.290 0.349 0.677- 7 1.64 5 1.64
4 0.263 0.584 0.559- 18 0.97 7 1.65
5 0.326 0.229 0.570- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.594 0.348 0.446- 11 1.48 12 1.48 2 1.63 1 1.63
7 0.248 0.505 0.704- 14 1.49 13 1.50 3 1.64 4 1.65
8 0.572 0.664 0.400- 15 1.48 16 1.49 17 1.50 2 1.64
9 0.342 0.104 0.648- 5 1.49
10 0.217 0.216 0.468- 5 1.49
11 0.647 0.291 0.320- 6 1.48
12 0.697 0.344 0.552- 6 1.48
13 0.106 0.515 0.751- 7 1.50
14 0.344 0.558 0.804- 7 1.49
15 0.444 0.734 0.427- 8 1.48
16 0.613 0.691 0.259- 8 1.49
17 0.680 0.714 0.490- 8 1.50
18 0.212 0.665 0.545- 4 0.97
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)
0.465242090 0.258048130 0.488789790
0.550446610 0.503125590 0.421927210
0.289982320 0.348605390 0.676607230
0.262670230 0.583553740 0.559066120
0.325769290 0.229452520 0.569525760
0.594444000 0.348138640 0.445669730
0.247763000 0.504782580 0.703581070
0.571731820 0.664322250 0.400197270
0.342215190 0.103810860 0.647728720
0.216676420 0.216057900 0.468393960
0.647250460 0.290548050 0.320445040
0.697058650 0.344196900 0.552305730
0.106019040 0.514949080 0.750739950
0.344097220 0.557966680 0.804195220
0.443505920 0.734121160 0.427352780
0.613047440 0.691374290 0.259155190
0.679949050 0.714342140 0.490439570
0.212217250 0.665121950 0.544937830
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)
0.46524209 0.25804813 0.48878979
0.55044661 0.50312559 0.42192721
0.28998232 0.34860539 0.67660723
0.26267023 0.58355374 0.55906612
0.32576929 0.22945252 0.56952576
0.59444400 0.34813864 0.44566973
0.24776300 0.50478258 0.70358107
0.57173182 0.66432225 0.40019727
0.34221519 0.10381086 0.64772872
0.21667642 0.21605790 0.46839396
0.64725046 0.29054805 0.32044504
0.69705865 0.34419690 0.55230573
0.10601904 0.51494908 0.75073995
0.34409722 0.55796668 0.80419522
0.44350592 0.73412116 0.42735278
0.61304744 0.69137429 0.25915519
0.67994905 0.71434214 0.49043957
0.21221725 0.66512195 0.54493783
position of ions in cartesian coordinates (Angst):
4.65242090 2.58048130 4.88789790
5.50446610 5.03125590 4.21927210
2.89982320 3.48605390 6.76607230
2.62670230 5.83553740 5.59066120
3.25769290 2.29452520 5.69525760
5.94444000 3.48138640 4.45669730
2.47763000 5.04782580 7.03581070
5.71731820 6.64322250 4.00197270
3.42215190 1.03810860 6.47728720
2.16676420 2.16057900 4.68393960
6.47250460 2.90548050 3.20445040
6.97058650 3.44196900 5.52305730
1.06019040 5.14949080 7.50739950
3.44097220 5.57966680 8.04195220
4.43505920 7.34121160 4.27352780
6.13047440 6.91374290 2.59155190
6.79949050 7.14342140 4.90439570
2.12217250 6.65121950 5.44937830
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1340
Maximum index for augmentation-charges 4061 (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) : 0.3687893E+03 (-0.1429380E+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 = 910.94243489
-Hartree energ DENC = -2703.87808588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88050997
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00336772
eigenvalues EBANDS = -270.87705909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.78925016 eV
energy without entropy = 368.79261788 energy(sigma->0) = 368.79037273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3670678E+03 (-0.3554873E+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 = 910.94243489
-Hartree energ DENC = -2703.87808588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88050997
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00338997
eigenvalues EBANDS = -637.95158081
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.72148613 eV
energy without entropy = 1.71809616 energy(sigma->0) = 1.72035614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9777144E+02 (-0.9748018E+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 = 910.94243489
-Hartree energ DENC = -2703.87808588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88050997
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02649277
eigenvalues EBANDS = -735.74612563
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.04995589 eV
energy without entropy = -96.07644867 energy(sigma->0) = -96.05878682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4273337E+01 (-0.4264458E+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 = 910.94243489
-Hartree energ DENC = -2703.87808588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88050997
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02998487
eigenvalues EBANDS = -740.02295460
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32329277 eV
energy without entropy = -100.35327764 energy(sigma->0) = -100.33328773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8313669E-01 (-0.8310244E-01)
number of electron 50.0000045 magnetization
augmentation part 2.6851504 magnetization
Broyden mixing:
rms(total) = 0.22393E+01 rms(broyden)= 0.22382E+01
rms(prec ) = 0.27526E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.94243489
-Hartree energ DENC = -2703.87808588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88050997
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02987385
eigenvalues EBANDS = -740.10598028
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.40642947 eV
energy without entropy = -100.43630331 energy(sigma->0) = -100.41638742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8724389E+01 (-0.3116537E+01)
number of electron 50.0000036 magnetization
augmentation part 2.1212522 magnetization
Broyden mixing:
rms(total) = 0.11729E+01 rms(broyden)= 0.11725E+01
rms(prec ) = 0.13112E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1723
1.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.94243489
-Hartree energ DENC = -2808.24315306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.64813674
PAW double counting = 3123.95442302 -3062.39365677
entropy T*S EENTRO = 0.02602479
eigenvalues EBANDS = -632.25140140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68204060 eV
energy without entropy = -91.70806539 energy(sigma->0) = -91.69071553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8685806E+00 (-0.1782290E+00)
number of electron 50.0000033 magnetization
augmentation part 2.0380669 magnetization
Broyden mixing:
rms(total) = 0.48418E+00 rms(broyden)= 0.48410E+00
rms(prec ) = 0.59563E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2659
1.1190 1.4128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.94243489
-Hartree energ DENC = -2835.17404026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.76728637
PAW double counting = 4766.53479248 -4705.09858801
entropy T*S EENTRO = 0.02646822
eigenvalues EBANDS = -606.44696489
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.81346001 eV
energy without entropy = -90.83992823 energy(sigma->0) = -90.82228275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4128032E+00 (-0.5502001E-01)
number of electron 50.0000035 magnetization
augmentation part 2.0567121 magnetization
Broyden mixing:
rms(total) = 0.17529E+00 rms(broyden)= 0.17526E+00
rms(prec ) = 0.24242E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4271
2.1322 1.0746 1.0746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.94243489
-Hartree energ DENC = -2851.41385499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.05786800
PAW double counting = 5500.75199763 -5439.33212719
entropy T*S EENTRO = 0.02494691
eigenvalues EBANDS = -591.06707325
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40065682 eV
energy without entropy = -90.42560373 energy(sigma->0) = -90.40897246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9129759E-01 (-0.1490544E-01)
number of electron 50.0000035 magnetization
augmentation part 2.0650843 magnetization
Broyden mixing:
rms(total) = 0.55098E-01 rms(broyden)= 0.55030E-01
rms(prec ) = 0.10669E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3397
2.2619 1.1300 1.1300 0.8368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.94243489
-Hartree energ DENC = -2866.10687399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98896119
PAW double counting = 5815.14678069 -5753.77612585
entropy T*S EENTRO = 0.02666099
eigenvalues EBANDS = -577.16634834
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30935923 eV
energy without entropy = -90.33602023 energy(sigma->0) = -90.31824623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.1349259E-01 (-0.3590721E-02)
number of electron 50.0000035 magnetization
augmentation part 2.0572242 magnetization
Broyden mixing:
rms(total) = 0.34609E-01 rms(broyden)= 0.34599E-01
rms(prec ) = 0.70977E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3600
2.1955 1.7209 1.0464 1.0464 0.7910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.94243489
-Hartree energ DENC = -2872.54776479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28973966
PAW double counting = 5859.09152329 -5797.74022757
entropy T*S EENTRO = 0.02521084
eigenvalues EBANDS = -570.99193415
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29586664 eV
energy without entropy = -90.32107748 energy(sigma->0) = -90.30427025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.1721872E-02 (-0.1158075E-02)
number of electron 50.0000035 magnetization
augmentation part 2.0524019 magnetization
Broyden mixing:
rms(total) = 0.22798E-01 rms(broyden)= 0.22768E-01
rms(prec ) = 0.48895E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4213
2.3817 2.3817 1.0569 1.0569 0.8255 0.8255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.94243489
-Hartree energ DENC = -2877.22033701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41554374
PAW double counting = 5830.77872088 -5769.40860447
entropy T*S EENTRO = 0.02453246
eigenvalues EBANDS = -566.46503020
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29758851 eV
energy without entropy = -90.32212098 energy(sigma->0) = -90.30576600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.2858616E-02 (-0.2943586E-03)
number of electron 50.0000034 magnetization
augmentation part 2.0540427 magnetization
Broyden mixing:
rms(total) = 0.14138E-01 rms(broyden)= 0.14097E-01
rms(prec ) = 0.30769E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4129
2.5400 2.5400 1.1797 1.1797 0.9707 0.7400 0.7400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.94243489
-Hartree energ DENC = -2880.11453871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47722458
PAW double counting = 5802.26354432 -5740.87175417
entropy T*S EENTRO = 0.02551546
eigenvalues EBANDS = -563.65802469
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30044713 eV
energy without entropy = -90.32596259 energy(sigma->0) = -90.30895228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.3142819E-02 (-0.2328573E-03)
number of electron 50.0000035 magnetization
augmentation part 2.0559987 magnetization
Broyden mixing:
rms(total) = 0.10287E-01 rms(broyden)= 0.10278E-01
rms(prec ) = 0.20281E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5331
3.1579 2.4112 1.9628 1.1538 1.1538 0.9499 0.7378 0.7378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.94243489
-Hartree energ DENC = -2881.50401224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48979611
PAW double counting = 5787.85394838 -5726.44811411
entropy T*S EENTRO = 0.02490040
eigenvalues EBANDS = -562.29769457
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30358995 eV
energy without entropy = -90.32849035 energy(sigma->0) = -90.31189008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 614
total energy-change (2. order) :-0.4503955E-02 (-0.2754399E-03)
number of electron 50.0000035 magnetization
augmentation part 2.0544540 magnetization
Broyden mixing:
rms(total) = 0.57867E-02 rms(broyden)= 0.57829E-02
rms(prec ) = 0.10470E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5877
4.1516 2.4890 2.1248 1.1439 1.1439 0.9608 0.8631 0.7059 0.7059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.94243489
-Hartree energ DENC = -2883.68274967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53758318
PAW double counting = 5791.28911814 -5729.88481443
entropy T*S EENTRO = 0.02499173
eigenvalues EBANDS = -560.16980894
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30809390 eV
energy without entropy = -90.33308564 energy(sigma->0) = -90.31642448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1467606E-02 (-0.3667518E-04)
number of electron 50.0000035 magnetization
augmentation part 2.0540841 magnetization
Broyden mixing:
rms(total) = 0.50700E-02 rms(broyden)= 0.50690E-02
rms(prec ) = 0.84166E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6060
4.3396 2.5204 2.3283 1.0943 1.0943 1.1451 1.1451 0.9259 0.7337 0.7337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.94243489
-Hartree energ DENC = -2883.92053762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52999575
PAW double counting = 5788.05348496 -5726.64776653
entropy T*S EENTRO = 0.02493685
eigenvalues EBANDS = -559.92726100
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30956151 eV
energy without entropy = -90.33449835 energy(sigma->0) = -90.31787379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 719
total energy-change (2. order) :-0.2468093E-02 (-0.9393140E-04)
number of electron 50.0000035 magnetization
augmentation part 2.0551636 magnetization
Broyden mixing:
rms(total) = 0.39762E-02 rms(broyden)= 0.39712E-02
rms(prec ) = 0.59986E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6643
5.3488 2.6706 2.1550 1.5773 1.1044 1.1044 0.9808 0.9808 0.9309 0.7274
0.7274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.94243489
-Hartree energ DENC = -2884.04597187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52218857
PAW double counting = 5787.09984495 -5725.69277353
entropy T*S EENTRO = 0.02504090
eigenvalues EBANDS = -559.79794471
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31202960 eV
energy without entropy = -90.33707051 energy(sigma->0) = -90.32037657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9098143E-03 (-0.1818388E-04)
number of electron 50.0000035 magnetization
augmentation part 2.0550028 magnetization
Broyden mixing:
rms(total) = 0.38118E-02 rms(broyden)= 0.38114E-02
rms(prec ) = 0.51923E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7017
5.7465 2.9152 2.2328 2.0164 1.1668 1.1668 0.9988 0.8934 0.7258 0.7258
0.9160 0.9160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.94243489
-Hartree energ DENC = -2884.04328488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51633835
PAW double counting = 5785.98883570 -5724.58261497
entropy T*S EENTRO = 0.02498781
eigenvalues EBANDS = -559.79478750
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31293942 eV
energy without entropy = -90.33792723 energy(sigma->0) = -90.32126869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 719
total energy-change (2. order) :-0.6622283E-03 (-0.1579800E-04)
number of electron 50.0000035 magnetization
augmentation part 2.0548662 magnetization
Broyden mixing:
rms(total) = 0.21285E-02 rms(broyden)= 0.21273E-02
rms(prec ) = 0.30072E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7133
6.2034 3.0306 2.3991 1.4998 1.4998 1.0245 1.0245 1.1829 1.1829 0.7310
0.7310 0.8817 0.8817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.94243489
-Hartree energ DENC = -2884.09162149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51550128
PAW double counting = 5788.18564987 -5726.77932995
entropy T*S EENTRO = 0.02501609
eigenvalues EBANDS = -559.74640352
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31360164 eV
energy without entropy = -90.33861773 energy(sigma->0) = -90.32194034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.3234783E-03 (-0.9399490E-05)
number of electron 50.0000035 magnetization
augmentation part 2.0545886 magnetization
Broyden mixing:
rms(total) = 0.10797E-02 rms(broyden)= 0.10776E-02
rms(prec ) = 0.15017E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7551
6.7090 3.3155 2.4276 2.1608 0.9921 0.9921 1.3554 1.1586 1.1586 0.7303
0.7303 0.9575 0.9575 0.9263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.94243489
-Hartree energ DENC = -2884.10465028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51690723
PAW double counting = 5789.40122812 -5727.99508772
entropy T*S EENTRO = 0.02498490
eigenvalues EBANDS = -559.73489345
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31392512 eV
energy without entropy = -90.33891002 energy(sigma->0) = -90.32225342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 511
total energy-change (2. order) :-0.2040611E-03 (-0.2234962E-05)
number of electron 50.0000035 magnetization
augmentation part 2.0545581 magnetization
Broyden mixing:
rms(total) = 0.89047E-03 rms(broyden)= 0.89015E-03
rms(prec ) = 0.11589E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8087
7.2884 3.8997 2.5878 2.2823 1.0441 1.0441 1.1850 1.1850 1.2544 0.7305
0.7305 1.0791 0.9563 0.9563 0.9063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.94243489
-Hartree energ DENC = -2884.09598405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51626342
PAW double counting = 5788.80248328 -5727.39614045
entropy T*S EENTRO = 0.02497473
eigenvalues EBANDS = -559.74331219
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31412918 eV
energy without entropy = -90.33910392 energy(sigma->0) = -90.32245409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.7823742E-04 (-0.9036230E-06)
number of electron 50.0000035 magnetization
augmentation part 2.0545227 magnetization
Broyden mixing:
rms(total) = 0.51320E-03 rms(broyden)= 0.51301E-03
rms(prec ) = 0.68408E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8888
7.6088 4.4458 2.5399 2.5399 1.8996 1.0371 1.0371 1.3732 1.1824 1.1824
1.0765 1.0765 0.7301 0.7301 0.9078 0.8540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.94243489
-Hartree energ DENC = -2884.09127038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51604991
PAW double counting = 5788.42235618 -5727.01602942
entropy T*S EENTRO = 0.02496867
eigenvalues EBANDS = -559.74786846
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31420742 eV
energy without entropy = -90.33917609 energy(sigma->0) = -90.32253031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 452
total energy-change (2. order) :-0.5908978E-04 (-0.1424227E-05)
number of electron 50.0000035 magnetization
augmentation part 2.0546046 magnetization
Broyden mixing:
rms(total) = 0.21708E-03 rms(broyden)= 0.21641E-03
rms(prec ) = 0.29004E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8645
7.6931 4.6359 2.7109 2.5735 1.9127 1.0458 1.0458 1.1752 1.1752 1.1745
1.1745 1.2348 0.7303 0.7303 0.9311 0.8764 0.8764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.94243489
-Hartree energ DENC = -2884.07464503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51535410
PAW double counting = 5787.62999805 -5726.22354936
entropy T*S EENTRO = 0.02497428
eigenvalues EBANDS = -559.76398462
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31426651 eV
energy without entropy = -90.33924079 energy(sigma->0) = -90.32259127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.6326976E-05 (-0.2013868E-06)
number of electron 50.0000035 magnetization
augmentation part 2.0546046 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.94243489
-Hartree energ DENC = -2884.08038878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51566571
PAW double counting = 5787.67231597 -5726.26590192
entropy T*S EENTRO = 0.02497443
eigenvalues EBANDS = -559.75852432
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31427284 eV
energy without entropy = -90.33924726 energy(sigma->0) = -90.32259765
--------------------------------------------------------------------------------------------------------
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 -79.6686 2 -79.6005 3 -79.6061 4 -79.5420 5 -93.0772
6 -93.0169 7 -92.9453 8 -92.6234 9 -39.5938 10 -39.5561
11 -39.6117 12 -39.6131 13 -39.5179 14 -39.4391 15 -39.5860
16 -39.5265 17 -39.5876 18 -43.9598
E-fermi : -5.6897 XC(G=0): -2.6631 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1885 2.00000
2 -23.9516 2.00000
3 -23.5970 2.00000
4 -23.2988 2.00000
5 -14.1193 2.00000
6 -13.4016 2.00000
7 -12.5092 2.00000
8 -11.4839 2.00000
9 -10.4269 2.00000
10 -9.8563 2.00000
11 -9.3666 2.00000
12 -9.3143 2.00000
13 -8.7810 2.00000
14 -8.6907 2.00000
15 -8.4163 2.00000
16 -8.0600 2.00000
17 -7.8368 2.00000
18 -7.2876 2.00000
19 -7.1959 2.00000
20 -7.1175 2.00000
21 -6.6927 2.00000
22 -6.3745 2.00001
23 -6.1783 2.00298
24 -5.8819 2.04120
25 -5.8401 1.95335
26 -0.0780 0.00000
27 0.1955 0.00000
28 0.4931 0.00000
29 0.6528 0.00000
30 0.9737 0.00000
31 1.1607 0.00000
32 1.4106 0.00000
33 1.5064 0.00000
34 1.6153 0.00000
35 1.7981 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1891 2.00000
2 -23.9520 2.00000
3 -23.5974 2.00000
4 -23.2994 2.00000
5 -14.1196 2.00000
6 -13.4019 2.00000
7 -12.5095 2.00000
8 -11.4849 2.00000
9 -10.4254 2.00000
10 -9.8574 2.00000
11 -9.3674 2.00000
12 -9.3169 2.00000
13 -8.7807 2.00000
14 -8.6892 2.00000
15 -8.4168 2.00000
16 -8.0614 2.00000
17 -7.8376 2.00000
18 -7.2872 2.00000
19 -7.1958 2.00000
20 -7.1195 2.00000
21 -6.6941 2.00000
22 -6.3767 2.00001
23 -6.1793 2.00292
24 -5.8780 2.03581
25 -5.8464 1.97144
26 0.1217 0.00000
27 0.2418 0.00000
28 0.4794 0.00000
29 0.5716 0.00000
30 0.9064 0.00000
31 1.0200 0.00000
32 1.3492 0.00000
33 1.4454 0.00000
34 1.6588 0.00000
35 1.6973 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1889 2.00000
2 -23.9521 2.00000
3 -23.5975 2.00000
4 -23.2995 2.00000
5 -14.1191 2.00000
6 -13.4019 2.00000
7 -12.5109 2.00000
8 -11.4847 2.00000
9 -10.4221 2.00000
10 -9.8591 2.00000
11 -9.3733 2.00000
12 -9.3142 2.00000
13 -8.7805 2.00000
14 -8.6847 2.00000
15 -8.4183 2.00000
16 -8.0616 2.00000
17 -7.8419 2.00000
18 -7.2829 2.00000
19 -7.2000 2.00000
20 -7.1185 2.00000
21 -6.6927 2.00000
22 -6.3717 2.00002
23 -6.1829 2.00270
24 -5.8828 2.04228
25 -5.8372 1.94450
26 -0.0020 0.00000
27 0.2657 0.00000
28 0.4908 0.00000
29 0.6921 0.00000
30 0.8817 0.00000
31 1.0399 0.00000
32 1.1341 0.00000
33 1.5777 0.00000
34 1.7434 0.00000
35 1.7619 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1891 2.00000
2 -23.9521 2.00000
3 -23.5973 2.00000
4 -23.2994 2.00000
5 -14.1196 2.00000
6 -13.4018 2.00000
7 -12.5096 2.00000
8 -11.4846 2.00000
9 -10.4269 2.00000
10 -9.8569 2.00000
11 -9.3669 2.00000
12 -9.3151 2.00000
13 -8.7811 2.00000
14 -8.6910 2.00000
15 -8.4167 2.00000
16 -8.0614 2.00000
17 -7.8373 2.00000
18 -7.2880 2.00000
19 -7.1960 2.00000
20 -7.1188 2.00000
21 -6.6935 2.00000
22 -6.3749 2.00001
23 -6.1793 2.00292
24 -5.8819 2.04112
25 -5.8418 1.95845
26 -0.0235 0.00000
27 0.2209 0.00000
28 0.5560 0.00000
29 0.6978 0.00000
30 0.7209 0.00000
31 1.2492 0.00000
32 1.3550 0.00000
33 1.4502 0.00000
34 1.6080 0.00000
35 1.6590 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1889 2.00000
2 -23.9520 2.00000
3 -23.5974 2.00000
4 -23.2995 2.00000
5 -14.1191 2.00000
6 -13.4020 2.00000
7 -12.5107 2.00000
8 -11.4848 2.00000
9 -10.4202 2.00000
10 -9.8597 2.00000
11 -9.3734 2.00000
12 -9.3163 2.00000
13 -8.7798 2.00000
14 -8.6826 2.00000
15 -8.4183 2.00000
16 -8.0625 2.00000
17 -7.8422 2.00000
18 -7.2820 2.00000
19 -7.1993 2.00000
20 -7.1199 2.00000
21 -6.6933 2.00000
22 -6.3734 2.00001
23 -6.1831 2.00268
24 -5.8782 2.03613
25 -5.8424 1.96001
26 0.1868 0.00000
27 0.3208 0.00000
28 0.5210 0.00000
29 0.5782 0.00000
30 0.8337 0.00000
31 1.0244 0.00000
32 1.2042 0.00000
33 1.3901 0.00000
34 1.4481 0.00000
35 1.7232 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1889 2.00000
2 -23.9521 2.00000
3 -23.5973 2.00000
4 -23.2994 2.00000
5 -14.1191 2.00000
6 -13.4019 2.00000
7 -12.5109 2.00000
8 -11.4846 2.00000
9 -10.4217 2.00000
10 -9.8593 2.00000
11 -9.3731 2.00000
12 -9.3146 2.00000
13 -8.7801 2.00000
14 -8.6844 2.00000
15 -8.4182 2.00000
16 -8.0624 2.00000
17 -7.8418 2.00000
18 -7.2828 2.00000
19 -7.1993 2.00000
20 -7.1189 2.00000
21 -6.6925 2.00000
22 -6.3714 2.00002
23 -6.1833 2.00267
24 -5.8823 2.04161
25 -5.8382 1.94744
26 0.0194 0.00000
27 0.3195 0.00000
28 0.5139 0.00000
29 0.6959 0.00000
30 0.8589 0.00000
31 0.9787 0.00000
32 1.3043 0.00000
33 1.4341 0.00000
34 1.5437 0.00000
35 1.6350 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1891 2.00000
2 -23.9520 2.00000
3 -23.5972 2.00000
4 -23.2995 2.00000
5 -14.1196 2.00000
6 -13.4019 2.00000
7 -12.5096 2.00000
8 -11.4848 2.00000
9 -10.4250 2.00000
10 -9.8576 2.00000
11 -9.3671 2.00000
12 -9.3174 2.00000
13 -8.7804 2.00000
14 -8.6888 2.00000
15 -8.4168 2.00000
16 -8.0622 2.00000
17 -7.8374 2.00000
18 -7.2868 2.00000
19 -7.1955 2.00000
20 -7.1200 2.00000
21 -6.6940 2.00000
22 -6.3763 2.00001
23 -6.1795 2.00290
24 -5.8769 2.03430
25 -5.8474 1.97403
26 0.1169 0.00000
27 0.2735 0.00000
28 0.5592 0.00000
29 0.6746 0.00000
30 0.9424 0.00000
31 0.9609 0.00000
32 1.2424 0.00000
33 1.3619 0.00000
34 1.5107 0.00000
35 1.6460 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1885 2.00000
2 -23.9517 2.00000
3 -23.5970 2.00000
4 -23.2991 2.00000
5 -14.1190 2.00000
6 -13.4017 2.00000
7 -12.5106 2.00000
8 -11.4845 2.00000
9 -10.4197 2.00000
10 -9.8596 2.00000
11 -9.3731 2.00000
12 -9.3164 2.00000
13 -8.7790 2.00000
14 -8.6821 2.00000
15 -8.4178 2.00000
16 -8.0629 2.00000
17 -7.8417 2.00000
18 -7.2811 2.00000
19 -7.1982 2.00000
20 -7.1196 2.00000
21 -6.6925 2.00000
22 -6.3723 2.00002
23 -6.1831 2.00269
24 -5.8770 2.03445
25 -5.8428 1.96132
26 0.1714 0.00000
27 0.3620 0.00000
28 0.5806 0.00000
29 0.5999 0.00000
30 0.8876 0.00000
31 1.0687 0.00000
32 1.1553 0.00000
33 1.3404 0.00000
34 1.5113 0.00000
35 1.6296 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
13.679 -16.760 -0.030 -0.019 0.004 0.038 0.024 -0.005
-16.760 20.565 0.039 0.024 -0.005 -0.049 -0.030 0.007
-0.030 0.039 -10.247 0.020 -0.054 12.657 -0.027 0.072
-0.019 0.024 0.020 -10.241 0.059 -0.027 12.649 -0.078
0.004 -0.005 -0.054 0.059 -10.339 0.072 -0.078 12.779
0.038 -0.049 12.657 -0.027 0.072 -15.552 0.037 -0.097
0.024 -0.030 -0.027 12.649 -0.078 0.037 -15.542 0.105
-0.005 0.007 0.072 -0.078 12.779 -0.097 0.105 -15.717
total augmentation occupancy for first ion, spin component: 1
3.029 0.583 0.106 0.063 -0.015 0.043 0.026 -0.006
0.583 0.141 0.098 0.060 -0.014 0.019 0.012 -0.003
0.106 0.098 2.287 -0.045 0.110 0.289 -0.028 0.074
0.063 0.060 -0.045 2.287 -0.118 -0.028 0.283 -0.080
-0.015 -0.014 0.110 -0.118 2.476 0.074 -0.080 0.414
0.043 0.019 0.289 -0.028 0.074 0.041 -0.008 0.021
0.026 0.012 -0.028 0.283 -0.080 -0.008 0.041 -0.022
-0.006 -0.003 0.074 -0.080 0.414 0.021 -0.022 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 229.66605 1019.56361 -338.28929 -43.96071 -150.94969 -581.72347
Hartree 974.85109 1416.59195 492.64627 -20.51283 -96.00640 -422.25539
E(xc) -204.45458 -203.48570 -204.59312 -0.11738 -0.16515 -0.33565
Local -1792.96479 -2978.88150 -748.55959 54.39365 239.60010 992.63047
n-local 16.20760 15.87982 16.20781 -0.55918 -0.01429 0.58808
augment 7.90743 6.09268 8.11051 0.71801 0.34784 0.32729
Kinetic 758.36126 714.17342 764.56016 10.08105 6.91717 10.40579
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8928747 -2.5326729 -2.3842006 0.0426206 -0.2704250 -0.3628840
in kB -4.6348982 -4.0577911 -3.8199121 0.0682857 -0.4332688 -0.5814045
external PRESSURE = -4.1708672 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
-----------------------------------------------------------------------------------------------
-.458E+02 0.162E+03 0.636E+02 0.475E+02 -.175E+03 -.713E+02 -.173E+01 0.124E+02 0.774E+01 -.110E-03 -.124E-02 -.129E-03
-.515E+02 -.614E+02 0.757E+02 0.380E+02 0.605E+02 -.762E+02 0.135E+02 0.897E+00 0.380E+00 0.203E-03 0.115E-03 0.196E-04
0.661E+02 0.836E+02 -.164E+03 -.644E+02 -.911E+02 0.180E+03 -.171E+01 0.744E+01 -.158E+02 -.372E-03 0.422E-03 0.442E-03
0.650E+02 -.118E+03 0.765E+02 -.411E+02 0.999E+02 -.989E+02 -.240E+02 0.187E+02 0.224E+02 0.163E-03 -.318E-03 0.988E-03
0.876E+02 0.153E+03 0.486E+01 -.898E+02 -.156E+03 -.537E+01 0.207E+01 0.293E+01 0.529E+00 0.664E-03 -.190E-03 -.337E-03
-.157E+03 0.683E+02 0.396E+02 0.161E+03 -.693E+02 -.401E+02 -.402E+01 0.103E+01 0.533E+00 -.377E-03 -.145E-02 0.260E-03
0.736E+02 -.715E+02 -.155E+03 -.746E+02 0.739E+02 0.157E+03 0.926E+00 -.242E+01 -.183E+01 -.167E-03 -.109E-03 0.614E-03
-.502E+02 -.144E+03 0.461E+02 0.507E+02 0.148E+03 -.469E+02 -.422E+00 -.346E+01 0.626E+00 0.264E-04 0.107E-02 -.649E-04
0.269E+01 0.448E+02 -.243E+02 -.233E+01 -.474E+02 0.260E+02 -.354E+00 0.267E+01 -.167E+01 0.249E-04 -.106E-03 0.496E-05
0.399E+02 0.205E+02 0.308E+02 -.421E+02 -.208E+02 -.328E+02 0.228E+01 0.276E+00 0.213E+01 -.365E-05 -.577E-04 -.344E-04
-.282E+02 0.229E+02 0.412E+02 0.294E+02 -.242E+02 -.442E+02 -.115E+01 0.127E+01 0.275E+01 0.393E-04 -.208E-03 -.729E-04
-.433E+02 0.902E+01 -.274E+02 0.457E+02 -.914E+01 0.299E+02 -.222E+01 0.795E-01 -.229E+01 0.857E-04 -.107E-03 0.725E-04
0.439E+02 -.842E+01 -.266E+02 -.467E+02 0.855E+01 0.276E+02 0.294E+01 -.207E+00 -.964E+00 0.518E-04 -.290E-04 0.240E-04
-.183E+02 -.224E+02 -.437E+02 0.203E+02 0.235E+02 0.458E+02 -.205E+01 -.111E+01 -.212E+01 -.640E-04 0.959E-05 -.149E-04
0.177E+02 -.350E+02 0.647E+01 -.204E+02 0.365E+02 -.586E+01 0.274E+01 -.143E+01 -.589E+00 -.146E-04 0.200E-03 0.254E-04
-.152E+02 -.188E+02 0.393E+02 0.160E+02 0.193E+02 -.422E+02 -.847E+00 -.567E+00 0.290E+01 0.235E-04 0.161E-03 -.719E-04
-.320E+02 -.251E+02 -.170E+02 0.342E+02 0.262E+02 0.189E+02 -.222E+01 -.103E+01 -.184E+01 -.163E-04 0.126E-03 0.498E-05
0.576E+02 -.890E+02 0.192E+02 -.618E+02 0.960E+02 -.207E+02 0.422E+01 -.701E+01 0.145E+01 -.168E-03 0.356E-03 0.460E-04
-----------------------------------------------------------------------------------------------
0.120E+02 -.304E+02 -.143E+02 0.355E-13 0.142E-13 -.711E-14 -.120E+02 0.304E+02 0.143E+02 -.114E-04 -.135E-02 0.178E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65242 2.58048 4.88790 -0.019688 -0.041307 0.069197
5.50447 5.03126 4.21927 -0.021033 -0.012871 -0.054351
2.89982 3.48605 6.76607 -0.027034 -0.064279 -0.026815
2.62670 5.83554 5.59066 -0.035740 0.086223 -0.053314
3.25769 2.29453 5.69526 -0.122085 -0.002580 0.013545
5.94444 3.48139 4.45670 -0.032697 0.044822 -0.002027
2.47763 5.04783 7.03581 -0.017832 -0.006055 0.033426
5.71732 6.64322 4.00197 0.077214 0.098198 -0.109161
3.42215 1.03811 6.47729 0.008151 0.030774 -0.011048
2.16676 2.16058 4.68394 0.035853 0.028002 0.056999
6.47250 2.90548 3.20445 0.060599 -0.063987 -0.208201
6.97059 3.44197 5.52306 0.099209 -0.039891 0.185006
1.06019 5.14949 7.50740 0.107888 -0.075707 0.049761
3.44097 5.57967 8.04195 -0.074382 0.001986 0.009918
4.43506 7.34121 4.27353 0.024072 0.067842 0.022451
6.13047 6.91374 2.59155 -0.000272 -0.029825 -0.007061
6.79949 7.14342 4.90440 -0.049141 0.003676 0.037612
2.12217 6.65122 5.44938 -0.013082 -0.025022 -0.005938
-----------------------------------------------------------------------------------
total drift: 0.005640 0.004575 0.007976
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3142728375 eV
energy without entropy= -90.3392472634 energy(sigma->0) = -90.32259765
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.985 0.004 4.222
2 1.231 2.987 0.004 4.222
3 1.234 2.979 0.005 4.217
4 1.244 2.951 0.010 4.206
5 0.669 0.954 0.310 1.933
6 0.670 0.969 0.321 1.959
7 0.673 0.960 0.302 1.935
8 0.686 0.980 0.207 1.873
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.154 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.16 15.78 1.16 26.10
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.861
User time (sec): 159.941
System time (sec): 0.920
Elapsed time (sec): 161.185
Maximum memory used (kb): 888740.
Average memory used (kb): N/A
Minor page faults: 172438
Major page faults: 0
Voluntary context switches: 5895