./iterations/neb0_image02_iter79_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 00:09:42
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 0.237 0.477- 5 1.64 6 1.65
2 0.541 0.476 0.375- 6 1.64 8 1.65
3 0.330 0.375 0.663- 5 1.64 7 1.64
4 0.280 0.634 0.599- 18 0.98 7 1.65
5 0.330 0.244 0.565- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.595 0.332 0.431- 11 1.49 12 1.49 2 1.64 1 1.65
7 0.266 0.517 0.715- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.530 0.640 0.379- 15 1.48 16 1.49 17 1.50 2 1.65
9 0.324 0.122 0.650- 5 1.49
10 0.214 0.250 0.472- 5 1.49
11 0.666 0.260 0.322- 6 1.49
12 0.683 0.354 0.550- 6 1.49
13 0.121 0.496 0.737- 7 1.48
14 0.339 0.558 0.838- 7 1.49
15 0.389 0.679 0.357- 8 1.48
16 0.617 0.698 0.273- 8 1.49
17 0.577 0.691 0.512- 8 1.50
18 0.340 0.710 0.616- 4 0.98
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.468224870 0.236852830 0.477178120
0.540895020 0.475558100 0.374831510
0.330308230 0.375254230 0.663269580
0.279820660 0.634309740 0.599208280
0.329646180 0.243619150 0.565248390
0.594739890 0.331620040 0.431357970
0.266031490 0.517361640 0.714525160
0.530462990 0.639710360 0.379295150
0.323824480 0.121840130 0.650335680
0.213636880 0.250392340 0.472322280
0.665910890 0.260334970 0.321723960
0.682791320 0.354134080 0.549775060
0.121071880 0.495998830 0.736986720
0.339041090 0.558197940 0.837786690
0.389456690 0.679288910 0.356706140
0.617168030 0.697523450 0.272593660
0.577295730 0.690953220 0.512209990
0.339759800 0.709568020 0.615703640
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)
0.46822487 0.23685283 0.47717812
0.54089502 0.47555810 0.37483151
0.33030823 0.37525423 0.66326958
0.27982066 0.63430974 0.59920828
0.32964618 0.24361915 0.56524839
0.59473989 0.33162004 0.43135797
0.26603149 0.51736164 0.71452516
0.53046299 0.63971036 0.37929515
0.32382448 0.12184013 0.65033568
0.21363688 0.25039234 0.47232228
0.66591089 0.26033497 0.32172396
0.68279132 0.35413408 0.54977506
0.12107188 0.49599883 0.73698672
0.33904109 0.55819794 0.83778669
0.38945669 0.67928891 0.35670614
0.61716803 0.69752345 0.27259366
0.57729573 0.69095322 0.51220999
0.33975980 0.70956802 0.61570364
position of ions in cartesian coordinates (Angst):
4.68224870 2.36852830 4.77178120
5.40895020 4.75558100 3.74831510
3.30308230 3.75254230 6.63269580
2.79820660 6.34309740 5.99208280
3.29646180 2.43619150 5.65248390
5.94739890 3.31620040 4.31357970
2.66031490 5.17361640 7.14525160
5.30462990 6.39710360 3.79295150
3.23824480 1.21840130 6.50335680
2.13636880 2.50392340 4.72322280
6.65910890 2.60334970 3.21723960
6.82791320 3.54134080 5.49775060
1.21071880 4.95998830 7.36986720
3.39041090 5.58197940 8.37786690
3.89456690 6.79288910 3.56706140
6.17168030 6.97523450 2.72593660
5.77295730 6.90953220 5.12209990
3.39759800 7.09568020 6.15703640
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1336
Maximum index for augmentation-charges 4065 (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) : 0.3680970E+03 (-0.1429580E+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 = 909.31882823
-Hartree energ DENC = -2703.53748997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92005824
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00305470
eigenvalues EBANDS = -270.32616099
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.09699880 eV
energy without entropy = 368.10005350 energy(sigma->0) = 368.09801703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3634275E+03 (-0.3486871E+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 = 909.31882823
-Hartree energ DENC = -2703.53748997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92005824
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00497149
eigenvalues EBANDS = -633.76172347
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.66946251 eV
energy without entropy = 4.66449102 energy(sigma->0) = 4.66780535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1003598E+03 (-0.1000283E+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 = 909.31882823
-Hartree energ DENC = -2703.53748997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92005824
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01810129
eigenvalues EBANDS = -734.13460614
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.69029036 eV
energy without entropy = -95.70839165 energy(sigma->0) = -95.69632412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4482872E+01 (-0.4472522E+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 = 909.31882823
-Hartree energ DENC = -2703.53748997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92005824
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02458882
eigenvalues EBANDS = -738.62396603
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.17316272 eV
energy without entropy = -100.19775154 energy(sigma->0) = -100.18135900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8707861E-01 (-0.8703546E-01)
number of electron 49.9999983 magnetization
augmentation part 2.6708363 magnetization
Broyden mixing:
rms(total) = 0.22242E+01 rms(broyden)= 0.22232E+01
rms(prec ) = 0.27342E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.31882823
-Hartree energ DENC = -2703.53748997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92005824
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02414990
eigenvalues EBANDS = -738.71060572
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26024134 eV
energy without entropy = -100.28439123 energy(sigma->0) = -100.26829130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8600785E+01 (-0.3094033E+01)
number of electron 49.9999990 magnetization
augmentation part 2.1098713 magnetization
Broyden mixing:
rms(total) = 0.11703E+01 rms(broyden)= 0.11700E+01
rms(prec ) = 0.13045E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1699
1.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.31882823
-Hartree energ DENC = -2806.53185362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.65755319
PAW double counting = 3108.65123413 -3047.06540037
entropy T*S EENTRO = 0.02023162
eigenvalues EBANDS = -632.34520024
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.65945587 eV
energy without entropy = -91.67968749 energy(sigma->0) = -91.66619974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8265731E+00 (-0.1821264E+00)
number of electron 49.9999990 magnetization
augmentation part 2.0223757 magnetization
Broyden mixing:
rms(total) = 0.48362E+00 rms(broyden)= 0.48356E+00
rms(prec ) = 0.59131E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2620
1.1387 1.3853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.31882823
-Hartree energ DENC = -2832.92958897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74892591
PAW double counting = 4742.50837019 -4681.03918622
entropy T*S EENTRO = 0.01912079
eigenvalues EBANDS = -607.09450391
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83288279 eV
energy without entropy = -90.85200358 energy(sigma->0) = -90.83925638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3883766E+00 (-0.5640299E-01)
number of electron 49.9999989 magnetization
augmentation part 2.0455657 magnetization
Broyden mixing:
rms(total) = 0.16832E+00 rms(broyden)= 0.16830E+00
rms(prec ) = 0.23069E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4686
2.2037 1.1010 1.1010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.31882823
-Hartree energ DENC = -2848.07669943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.98648672
PAW double counting = 5455.80423188 -5394.33765482
entropy T*S EENTRO = 0.01835851
eigenvalues EBANDS = -592.79320848
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44450620 eV
energy without entropy = -90.46286471 energy(sigma->0) = -90.45062570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8979400E-01 (-0.1390890E-01)
number of electron 49.9999988 magnetization
augmentation part 2.0490278 magnetization
Broyden mixing:
rms(total) = 0.43420E-01 rms(broyden)= 0.43397E-01
rms(prec ) = 0.87392E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5116
2.3673 1.1088 1.1088 1.4617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.31882823
-Hartree energ DENC = -2864.35107993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02356193
PAW double counting = 5765.26469052 -5703.85412885
entropy T*S EENTRO = 0.01818829
eigenvalues EBANDS = -577.40992358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35471220 eV
energy without entropy = -90.37290049 energy(sigma->0) = -90.36077496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.6423518E-02 (-0.4774382E-02)
number of electron 49.9999989 magnetization
augmentation part 2.0379426 magnetization
Broyden mixing:
rms(total) = 0.32422E-01 rms(broyden)= 0.32409E-01
rms(prec ) = 0.55419E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5389
2.2811 2.2811 0.9040 1.1142 1.1142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.31882823
-Hartree energ DENC = -2873.29610392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39467414
PAW double counting = 5800.24411504 -5738.84760626
entropy T*S EENTRO = 0.01776211
eigenvalues EBANDS = -568.81510923
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34828868 eV
energy without entropy = -90.36605079 energy(sigma->0) = -90.35420938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3610752E-02 (-0.7216522E-03)
number of electron 49.9999989 magnetization
augmentation part 2.0400754 magnetization
Broyden mixing:
rms(total) = 0.15045E-01 rms(broyden)= 0.15043E-01
rms(prec ) = 0.33807E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5465
2.6933 1.9625 1.0702 1.1096 1.2219 1.2219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.31882823
-Hartree energ DENC = -2874.51604104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35357679
PAW double counting = 5748.52998507 -5687.10102809
entropy T*S EENTRO = 0.01769715
eigenvalues EBANDS = -567.59006873
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35189943 eV
energy without entropy = -90.36959658 energy(sigma->0) = -90.35779848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.3388066E-02 (-0.7281699E-03)
number of electron 49.9999988 magnetization
augmentation part 2.0444813 magnetization
Broyden mixing:
rms(total) = 0.13072E-01 rms(broyden)= 0.13061E-01
rms(prec ) = 0.23624E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5323
2.6497 2.6497 0.9573 1.1432 1.1432 1.0915 1.0915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.31882823
-Hartree energ DENC = -2876.94971489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42136393
PAW double counting = 5745.56420418 -5684.12139997
entropy T*S EENTRO = 0.01773423
eigenvalues EBANDS = -565.24145441
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35528750 eV
energy without entropy = -90.37302172 energy(sigma->0) = -90.36119891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.2824628E-02 (-0.1438892E-03)
number of electron 49.9999989 magnetization
augmentation part 2.0436694 magnetization
Broyden mixing:
rms(total) = 0.80983E-02 rms(broyden)= 0.80973E-02
rms(prec ) = 0.15292E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6702
3.4397 2.4872 2.1674 0.9336 1.0908 1.0908 1.0759 1.0759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.31882823
-Hartree energ DENC = -2877.78859365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40189945
PAW double counting = 5724.60528194 -5663.15828069
entropy T*S EENTRO = 0.01759109
eigenvalues EBANDS = -564.38998969
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35811212 eV
energy without entropy = -90.37570322 energy(sigma->0) = -90.36397582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3039369E-02 (-0.1365629E-03)
number of electron 49.9999989 magnetization
augmentation part 2.0421754 magnetization
Broyden mixing:
rms(total) = 0.55125E-02 rms(broyden)= 0.55095E-02
rms(prec ) = 0.90752E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7244
4.4226 2.4290 2.4290 1.1404 1.1404 1.0660 0.8912 1.0008 1.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.31882823
-Hartree energ DENC = -2879.33218800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44286410
PAW double counting = 5738.04009171 -5676.59417662
entropy T*S EENTRO = 0.01747199
eigenvalues EBANDS = -562.88919410
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36115149 eV
energy without entropy = -90.37862349 energy(sigma->0) = -90.36697549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2429478E-02 (-0.4100297E-04)
number of electron 49.9999989 magnetization
augmentation part 2.0411850 magnetization
Broyden mixing:
rms(total) = 0.42208E-02 rms(broyden)= 0.42195E-02
rms(prec ) = 0.62963E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7910
5.2881 2.6923 2.2664 1.5308 1.0617 1.0617 1.0871 1.0871 0.9175 0.9175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.31882823
-Hartree energ DENC = -2879.85299878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45490361
PAW double counting = 5742.39470764 -5680.95191628
entropy T*S EENTRO = 0.01747879
eigenvalues EBANDS = -562.37973538
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36358097 eV
energy without entropy = -90.38105977 energy(sigma->0) = -90.36940724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1387235E-02 (-0.5738880E-04)
number of electron 49.9999989 magnetization
augmentation part 2.0428988 magnetization
Broyden mixing:
rms(total) = 0.30281E-02 rms(broyden)= 0.30247E-02
rms(prec ) = 0.43349E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8945
5.9292 2.9985 2.6642 1.8407 1.0351 1.0351 1.1487 1.1487 1.2263 0.9178
0.8948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.31882823
-Hartree energ DENC = -2879.75778399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43893435
PAW double counting = 5736.14722217 -5674.70027183
entropy T*S EENTRO = 0.01748911
eigenvalues EBANDS = -562.46453745
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36496821 eV
energy without entropy = -90.38245732 energy(sigma->0) = -90.37079791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 794
total energy-change (2. order) :-0.8903110E-03 (-0.1642153E-04)
number of electron 49.9999989 magnetization
augmentation part 2.0429439 magnetization
Broyden mixing:
rms(total) = 0.18025E-02 rms(broyden)= 0.18020E-02
rms(prec ) = 0.23220E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8798
6.5143 3.1459 2.5264 2.0969 1.0302 1.0302 1.1272 1.1272 1.2020 0.9288
0.9288 0.8993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.31882823
-Hartree energ DENC = -2879.84125830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43978250
PAW double counting = 5738.75274568 -5677.30610600
entropy T*S EENTRO = 0.01744844
eigenvalues EBANDS = -562.38245026
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36585852 eV
energy without entropy = -90.38330696 energy(sigma->0) = -90.37167466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1556832E-03 (-0.3934791E-05)
number of electron 49.9999989 magnetization
augmentation part 2.0427470 magnetization
Broyden mixing:
rms(total) = 0.97138E-03 rms(broyden)= 0.97092E-03
rms(prec ) = 0.13150E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9183
6.7345 3.4258 2.4593 2.4593 1.5877 1.0234 1.0234 1.1393 1.1393 1.0733
1.0733 0.8997 0.8997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.31882823
-Hartree energ DENC = -2879.81294621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43809024
PAW double counting = 5738.65492870 -5677.20829584
entropy T*S EENTRO = 0.01744782
eigenvalues EBANDS = -562.40921833
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36601420 eV
energy without entropy = -90.38346202 energy(sigma->0) = -90.37183014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 524
total energy-change (2. order) :-0.1884497E-03 (-0.3076021E-05)
number of electron 49.9999989 magnetization
augmentation part 2.0424740 magnetization
Broyden mixing:
rms(total) = 0.35724E-03 rms(broyden)= 0.35653E-03
rms(prec ) = 0.53555E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9453
7.3697 4.0858 2.6527 2.3037 1.7293 1.0222 1.0222 1.1178 1.1178 1.0628
1.0628 0.9614 0.8634 0.8634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.31882823
-Hartree energ DENC = -2879.81257664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43842437
PAW double counting = 5739.76364512 -5678.31728111
entropy T*S EENTRO = 0.01743595
eigenvalues EBANDS = -562.40982977
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36620265 eV
energy without entropy = -90.38363860 energy(sigma->0) = -90.37201463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3795886E-04 (-0.3438871E-06)
number of electron 49.9999989 magnetization
augmentation part 2.0424163 magnetization
Broyden mixing:
rms(total) = 0.41865E-03 rms(broyden)= 0.41858E-03
rms(prec ) = 0.54868E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9670
7.5319 4.1756 2.5992 2.1875 2.1875 1.2286 1.2286 1.0513 1.0513 1.2060
1.2060 1.0339 0.9195 0.9491 0.9491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.31882823
-Hartree energ DENC = -2879.81129943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43855349
PAW double counting = 5739.95430239 -5678.50807039
entropy T*S EENTRO = 0.01743812
eigenvalues EBANDS = -562.41114422
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36624061 eV
energy without entropy = -90.38367873 energy(sigma->0) = -90.37205332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.4498419E-04 (-0.5928392E-06)
number of electron 49.9999989 magnetization
augmentation part 2.0423919 magnetization
Broyden mixing:
rms(total) = 0.26484E-03 rms(broyden)= 0.26474E-03
rms(prec ) = 0.34161E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9800
7.7478 4.5694 2.6544 2.6544 2.2289 1.6463 1.0377 1.0377 1.1488 1.1488
1.0893 1.0893 0.9361 0.9361 0.8771 0.8771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.31882823
-Hartree energ DENC = -2879.80610414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43854607
PAW double counting = 5739.37375975 -5677.92764826
entropy T*S EENTRO = 0.01744638
eigenvalues EBANDS = -562.41626483
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36628559 eV
energy without entropy = -90.38373198 energy(sigma->0) = -90.37210105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1068523E-04 (-0.3189179E-06)
number of electron 49.9999989 magnetization
augmentation part 2.0424744 magnetization
Broyden mixing:
rms(total) = 0.21128E-03 rms(broyden)= 0.21117E-03
rms(prec ) = 0.26600E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9493
7.7901 4.7062 2.7515 2.7515 2.2335 1.8173 1.0870 1.0870 1.0531 1.0531
1.0969 1.0969 0.9877 0.9877 0.8978 0.8978 0.8434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.31882823
-Hartree energ DENC = -2879.79274999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43781299
PAW double counting = 5739.00562271 -5677.55934100
entropy T*S EENTRO = 0.01744428
eigenvalues EBANDS = -562.42906468
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36629628 eV
energy without entropy = -90.38374056 energy(sigma->0) = -90.37211104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2000784E-05 (-0.9835974E-07)
number of electron 49.9999989 magnetization
augmentation part 2.0424744 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.31882823
-Hartree energ DENC = -2879.79149603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43771257
PAW double counting = 5738.95413944 -5677.50783291
entropy T*S EENTRO = 0.01744076
eigenvalues EBANDS = -562.43024155
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36629828 eV
energy without entropy = -90.38373904 energy(sigma->0) = -90.37211187
--------------------------------------------------------------------------------------------------------
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 -79.6383 2 -79.6410 3 -79.6736 4 -79.6892 5 -93.1127
6 -93.0747 7 -92.9976 8 -92.7016 9 -39.6777 10 -39.6415
11 -39.6161 12 -39.5797 13 -39.5690 14 -39.6796 15 -39.6237
16 -39.6141 17 -39.7309 18 -43.9732
E-fermi : -5.7432 XC(G=0): -2.6461 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2392 2.00000
2 -24.0048 2.00000
3 -23.6486 2.00000
4 -23.3225 2.00000
5 -14.0464 2.00000
6 -13.4254 2.00000
7 -12.5663 2.00000
8 -11.5446 2.00000
9 -10.4946 2.00000
10 -9.8576 2.00000
11 -9.4376 2.00000
12 -9.3402 2.00000
13 -8.9391 2.00000
14 -8.5972 2.00000
15 -8.5002 2.00000
16 -8.2049 2.00000
17 -7.8321 2.00000
18 -7.5925 2.00000
19 -7.1117 2.00000
20 -6.9068 2.00000
21 -6.8235 2.00000
22 -6.4305 2.00001
23 -6.3034 2.00054
24 -6.1307 2.01949
25 -5.9035 1.98070
26 -0.0213 0.00000
27 0.0780 0.00000
28 0.5911 0.00000
29 0.6356 0.00000
30 0.7163 0.00000
31 1.1860 0.00000
32 1.3706 0.00000
33 1.5348 0.00000
34 1.5849 0.00000
35 1.7824 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2397 2.00000
2 -24.0053 2.00000
3 -23.6490 2.00000
4 -23.3231 2.00000
5 -14.0466 2.00000
6 -13.4256 2.00000
7 -12.5668 2.00000
8 -11.5451 2.00000
9 -10.4941 2.00000
10 -9.8579 2.00000
11 -9.4391 2.00000
12 -9.3413 2.00000
13 -8.9390 2.00000
14 -8.5977 2.00000
15 -8.4998 2.00000
16 -8.2050 2.00000
17 -7.8332 2.00000
18 -7.5929 2.00000
19 -7.1140 2.00000
20 -6.9082 2.00000
21 -6.8248 2.00000
22 -6.4319 2.00001
23 -6.3049 2.00052
24 -6.1259 2.02093
25 -5.9080 1.99176
26 0.0419 0.00000
27 0.1607 0.00000
28 0.5279 0.00000
29 0.6951 0.00000
30 0.7585 0.00000
31 0.9577 0.00000
32 1.3072 0.00000
33 1.4708 0.00000
34 1.6425 0.00000
35 1.7605 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2398 2.00000
2 -24.0053 2.00000
3 -23.6490 2.00000
4 -23.3231 2.00000
5 -14.0460 2.00000
6 -13.4254 2.00000
7 -12.5689 2.00000
8 -11.5453 2.00000
9 -10.4912 2.00000
10 -9.8572 2.00000
11 -9.4373 2.00000
12 -9.3452 2.00000
13 -8.9386 2.00000
14 -8.5973 2.00000
15 -8.5043 2.00000
16 -8.2065 2.00000
17 -7.8346 2.00000
18 -7.5919 2.00000
19 -7.1124 2.00000
20 -6.9054 2.00000
21 -6.8204 2.00000
22 -6.4361 2.00001
23 -6.3024 2.00056
24 -6.1310 2.01939
25 -5.8979 1.96576
26 -0.0305 0.00000
27 0.1167 0.00000
28 0.5126 0.00000
29 0.6430 0.00000
30 0.9873 0.00000
31 1.0023 0.00000
32 1.1157 0.00000
33 1.5460 0.00000
34 1.5987 0.00000
35 1.6752 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2398 2.00000
2 -24.0053 2.00000
3 -23.6490 2.00000
4 -23.3230 2.00000
5 -14.0467 2.00000
6 -13.4255 2.00000
7 -12.5669 2.00000
8 -11.5453 2.00000
9 -10.4944 2.00000
10 -9.8584 2.00000
11 -9.4390 2.00000
12 -9.3401 2.00000
13 -8.9392 2.00000
14 -8.5972 2.00000
15 -8.5005 2.00000
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18 -7.5935 2.00000
19 -7.1142 2.00000
20 -6.9048 2.00000
21 -6.8246 2.00000
22 -6.4321 2.00001
23 -6.3042 2.00053
24 -6.1313 2.01929
25 -5.9048 1.98400
26 0.0520 0.00000
27 0.1485 0.00000
28 0.5099 0.00000
29 0.6875 0.00000
30 0.7178 0.00000
31 1.0625 0.00000
32 1.2521 0.00000
33 1.4912 0.00000
34 1.6304 0.00000
35 1.6939 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2396 2.00000
2 -24.0053 2.00000
3 -23.6490 2.00000
4 -23.3230 2.00000
5 -14.0460 2.00000
6 -13.4254 2.00000
7 -12.5689 2.00000
8 -11.5451 2.00000
9 -10.4904 2.00000
10 -9.8571 2.00000
11 -9.4384 2.00000
12 -9.3458 2.00000
13 -8.9380 2.00000
14 -8.5972 2.00000
15 -8.5035 2.00000
16 -8.2060 2.00000
17 -7.8351 2.00000
18 -7.5916 2.00000
19 -7.1135 2.00000
20 -6.9064 2.00000
21 -6.8208 2.00000
22 -6.4367 2.00001
23 -6.3034 2.00055
24 -6.1252 2.02115
25 -5.9019 1.97661
26 0.0063 0.00000
27 0.1864 0.00000
28 0.5771 0.00000
29 0.6723 0.00000
30 0.8372 0.00000
31 1.0762 0.00000
32 1.1887 0.00000
33 1.3320 0.00000
34 1.5243 0.00000
35 1.6156 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2396 2.00000
2 -24.0053 2.00000
3 -23.6490 2.00000
4 -23.3232 2.00000
5 -14.0460 2.00000
6 -13.4252 2.00000
7 -12.5690 2.00000
8 -11.5455 2.00000
9 -10.4907 2.00000
10 -9.8577 2.00000
11 -9.4382 2.00000
12 -9.3447 2.00000
13 -8.9381 2.00000
14 -8.5967 2.00000
15 -8.5043 2.00000
16 -8.2062 2.00000
17 -7.8351 2.00000
18 -7.5920 2.00000
19 -7.1138 2.00000
20 -6.9029 2.00000
21 -6.8205 2.00000
22 -6.4370 2.00001
23 -6.3028 2.00055
24 -6.1308 2.01945
25 -5.8981 1.96633
26 0.0336 0.00000
27 0.1686 0.00000
28 0.4889 0.00000
29 0.6911 0.00000
30 0.8310 0.00000
31 1.0418 0.00000
32 1.2009 0.00000
33 1.4244 0.00000
34 1.5297 0.00000
35 1.6930 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2397 2.00000
2 -24.0053 2.00000
3 -23.6489 2.00000
4 -23.3231 2.00000
5 -14.0467 2.00000
6 -13.4255 2.00000
7 -12.5670 2.00000
8 -11.5452 2.00000
9 -10.4935 2.00000
10 -9.8582 2.00000
11 -9.4400 2.00000
12 -9.3406 2.00000
13 -8.9386 2.00000
14 -8.5971 2.00000
15 -8.4996 2.00000
16 -8.2048 2.00000
17 -7.8339 2.00000
18 -7.5932 2.00000
19 -7.1158 2.00000
20 -6.9057 2.00000
21 -6.8248 2.00000
22 -6.4328 2.00001
23 -6.3050 2.00052
24 -6.1257 2.02102
25 -5.9084 1.99274
26 0.0681 0.00000
27 0.2369 0.00000
28 0.5857 0.00000
29 0.6603 0.00000
30 0.8375 0.00000
31 0.9719 0.00000
32 1.2240 0.00000
33 1.3412 0.00000
34 1.4829 0.00000
35 1.6761 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2394 2.00000
2 -24.0048 2.00000
3 -23.6485 2.00000
4 -23.3227 2.00000
5 -14.0458 2.00000
6 -13.4251 2.00000
7 -12.5687 2.00000
8 -11.5449 2.00000
9 -10.4897 2.00000
10 -9.8573 2.00000
11 -9.4390 2.00000
12 -9.3449 2.00000
13 -8.9371 2.00000
14 -8.5961 2.00000
15 -8.5030 2.00000
16 -8.2055 2.00000
17 -7.8353 2.00000
18 -7.5912 2.00000
19 -7.1148 2.00000
20 -6.9035 2.00000
21 -6.8200 2.00000
22 -6.4373 2.00001
23 -6.3030 2.00055
24 -6.1246 2.02134
25 -5.9015 1.97560
26 0.0576 0.00000
27 0.2289 0.00000
28 0.5773 0.00000
29 0.6127 0.00000
30 0.9382 0.00000
31 1.1295 0.00000
32 1.1857 0.00000
33 1.3334 0.00000
34 1.4980 0.00000
35 1.6422 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
13.670 -16.749 -0.047 -0.020 0.006 0.060 0.026 -0.008
-16.749 20.552 0.060 0.026 -0.008 -0.076 -0.033 0.010
-0.047 0.060 -10.243 0.013 -0.037 12.652 -0.017 0.050
-0.020 0.026 0.013 -10.243 0.062 -0.017 12.652 -0.082
0.006 -0.008 -0.037 0.062 -10.331 0.050 -0.082 12.770
0.060 -0.076 12.652 -0.017 0.050 -15.546 0.023 -0.067
0.026 -0.033 -0.017 12.652 -0.082 0.023 -15.546 0.111
-0.008 0.010 0.050 -0.082 12.770 -0.067 0.111 -15.705
total augmentation occupancy for first ion, spin component: 1
3.006 0.570 0.166 0.070 -0.022 0.067 0.028 -0.009
0.570 0.140 0.154 0.066 -0.020 0.031 0.013 -0.004
0.166 0.154 2.275 -0.025 0.073 0.285 -0.017 0.051
0.070 0.066 -0.025 2.287 -0.121 -0.017 0.287 -0.085
-0.022 -0.020 0.073 -0.121 2.448 0.051 -0.085 0.405
0.067 0.031 0.285 -0.017 0.051 0.040 -0.005 0.015
0.028 0.013 -0.017 0.287 -0.085 -0.005 0.042 -0.024
-0.009 -0.004 0.051 -0.085 0.405 0.015 -0.024 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -31.40215 1071.04501 -130.32615 -51.64664 -47.84854 -589.65634
Hartree 731.28395 1462.21095 686.31167 -58.68959 -33.22287 -434.99692
E(xc) -204.35416 -203.40412 -204.46466 0.10990 0.01881 -0.26005
Local -1285.57254 -3077.85719 -1151.70118 119.37408 82.22556 1016.56454
n-local 17.26694 16.65340 15.82409 0.40426 -0.53146 -0.23891
augment 7.53970 6.00245 8.22004 -0.67144 -0.03166 0.23080
Kinetic 754.91726 714.84228 765.91710 -8.93135 -0.97109 7.98390
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7879356 -2.9741737 -2.6860409 -0.0507774 -0.3612620 -0.3729727
in kB -4.4667672 -4.7651537 -4.3035138 -0.0813545 -0.5788058 -0.5975683
external PRESSURE = -4.5118116 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
-----------------------------------------------------------------------------------------------
-.378E+02 0.189E+03 0.605E+02 0.404E+02 -.209E+03 -.688E+02 -.258E+01 0.194E+02 0.831E+01 0.161E-04 -.143E-03 0.332E-03
-.496E+02 -.420E+02 0.135E+03 0.408E+02 0.379E+02 -.147E+03 0.876E+01 0.405E+01 0.124E+02 0.524E-03 0.306E-03 0.334E-03
0.196E+02 0.538E+02 -.140E+03 -.704E+01 -.558E+02 0.150E+03 -.125E+02 0.198E+01 -.950E+01 -.350E-03 -.270E-03 0.135E-03
0.103E+03 -.143E+03 0.433E+02 -.125E+03 0.136E+03 -.727E+02 0.224E+02 0.750E+01 0.294E+02 -.286E-03 0.354E-03 0.153E-03
0.114E+03 0.135E+03 -.619E+01 -.117E+03 -.138E+03 0.587E+01 0.279E+01 0.218E+01 0.330E+00 -.517E-03 -.437E-03 0.195E-03
-.165E+03 0.621E+02 0.264E+02 0.169E+03 -.628E+02 -.259E+02 -.355E+01 0.691E+00 -.529E+00 0.766E-03 -.553E-03 0.244E-03
0.836E+02 -.381E+02 -.149E+03 -.855E+02 0.397E+02 0.152E+03 0.178E+01 -.181E+01 -.265E+01 -.235E-03 0.577E-03 -.230E-04
-.319E+02 -.145E+03 0.471E+02 0.314E+02 0.148E+03 -.474E+02 0.650E+00 -.352E+01 0.256E+00 -.446E-04 0.104E-02 0.853E-04
0.109E+02 0.424E+02 -.265E+02 -.110E+02 -.450E+02 0.284E+02 0.125E+00 0.259E+01 -.183E+01 -.515E-04 -.457E-04 -.660E-06
0.447E+02 0.141E+02 0.277E+02 -.472E+02 -.139E+02 -.298E+02 0.246E+01 -.142E+00 0.199E+01 -.220E-04 -.502E-04 0.689E-04
-.332E+02 0.256E+02 0.346E+02 0.347E+02 -.271E+02 -.369E+02 -.152E+01 0.152E+01 0.235E+01 0.549E-04 -.640E-04 0.107E-04
-.431E+02 0.169E+01 -.306E+02 0.450E+02 -.120E+01 0.330E+02 -.184E+01 -.460E+00 -.249E+01 0.600E-04 -.337E-04 0.176E-04
0.487E+02 0.985E+00 -.205E+02 -.519E+02 -.144E+01 0.210E+02 0.314E+01 0.448E+00 -.477E+00 -.409E-05 0.164E-04 0.173E-04
-.118E+02 -.156E+02 -.468E+02 0.133E+02 0.164E+02 0.494E+02 -.154E+01 -.842E+00 -.262E+01 -.252E-04 0.409E-04 0.227E-04
0.282E+02 -.258E+02 0.241E+02 -.314E+02 0.267E+02 -.246E+02 0.307E+01 -.812E+00 0.457E+00 0.568E-04 0.848E-04 0.344E-04
-.247E+02 -.252E+02 0.307E+02 0.265E+02 0.264E+02 -.330E+02 -.180E+01 -.121E+01 0.223E+01 -.256E-04 0.745E-04 0.234E-04
-.249E+02 -.287E+02 -.244E+02 0.258E+02 0.297E+02 0.271E+02 -.987E+00 -.103E+01 -.266E+01 -.390E-04 0.644E-04 -.341E-04
-.450E+02 -.865E+02 -.187E+02 0.497E+02 0.926E+02 0.198E+02 -.491E+01 -.638E+01 -.117E+01 -.202E-03 -.182E-03 -.319E-04
-----------------------------------------------------------------------------------------------
-.140E+02 -.242E+02 -.338E+02 -.639E-13 0.853E-13 -.178E-13 0.140E+02 0.242E+02 0.338E+02 -.324E-03 0.781E-03 0.158E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68225 2.36853 4.77178 -0.006933 0.028763 -0.001005
5.40895 4.75558 3.74832 0.049264 -0.075672 -0.027193
3.30308 3.75254 6.63270 0.079567 -0.024831 -0.002556
2.79821 6.34310 5.99208 0.163142 0.395259 0.008905
3.29646 2.43619 5.65248 0.000135 0.020101 0.012459
5.94740 3.31620 4.31358 0.020240 -0.011619 0.018145
2.66031 5.17362 7.14525 -0.071608 -0.133433 0.132511
5.30463 6.39710 3.79295 0.084449 0.001833 -0.035294
3.23824 1.21840 6.50336 0.016446 -0.020257 0.000464
2.13637 2.50392 4.72322 -0.022797 -0.000747 -0.024572
6.65911 2.60335 3.21724 -0.045092 0.025920 0.046569
6.82791 3.54134 5.49775 0.008755 0.022699 -0.038675
1.21072 4.95999 7.36987 -0.075714 -0.007933 0.049033
3.39041 5.58198 8.37787 -0.006936 -0.011248 0.011127
3.89457 6.79289 3.56706 -0.042540 0.072637 -0.068959
6.17168 6.97523 2.72594 0.033514 -0.002184 0.000712
5.77296 6.90953 5.12210 -0.026885 0.007464 -0.022854
3.39760 7.09568 6.15704 -0.157007 -0.286752 -0.058817
-----------------------------------------------------------------------------------
total drift: 0.000978 -0.018791 0.001865
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3662982796 eV
energy without entropy= -90.3837390439 energy(sigma->0) = -90.37211187
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.238 2.970 0.005 4.213
2 1.232 2.980 0.005 4.216
3 1.234 2.979 0.004 4.218
4 1.245 2.947 0.010 4.202
5 0.671 0.957 0.307 1.936
6 0.670 0.956 0.307 1.934
7 0.674 0.966 0.304 1.944
8 0.687 0.979 0.205 1.872
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.153 0.001 0.000 0.154
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 0.152
17 0.151 0.001 0.000 0.151
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.17 15.75 1.15 26.06
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 159.075
User time (sec): 158.247
System time (sec): 0.828
Elapsed time (sec): 159.187
Maximum memory used (kb): 888728.
Average memory used (kb): N/A
Minor page faults: 142767
Major page faults: 0
Voluntary context switches: 2630