./iterations/neb0_image03_iter28_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 21:46:15
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 0.470 0.233 0.480- 5 1.64 6 1.65
2 0.536 0.478 0.385- 6 1.65 8 1.66
3 0.333 0.377 0.659- 5 1.64 7 1.64
4 0.311 0.629 0.586- 18 0.94 7 1.67
5 0.332 0.240 0.568- 10 1.49 9 1.49 1 1.64 3 1.64
6 0.594 0.331 0.434- 11 1.50 12 1.51 2 1.65 1 1.65
7 0.274 0.522 0.708- 13 1.47 14 1.48 3 1.64 4 1.67
8 0.523 0.643 0.389- 17 1.46 15 1.47 16 1.49 2 1.66
9 0.327 0.120 0.655- 5 1.49
10 0.215 0.242 0.476- 5 1.49
11 0.665 0.250 0.329- 6 1.50
12 0.688 0.338 0.550- 6 1.51
13 0.128 0.510 0.719- 7 1.47
14 0.341 0.553 0.836- 7 1.48
15 0.390 0.705 0.378- 8 1.47
16 0.591 0.696 0.269- 8 1.49
17 0.575 0.682 0.521- 8 1.46
18 0.317 0.723 0.588- 4 0.94
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)
0.470050120 0.232682960 0.479777460
0.535557120 0.477823540 0.385037090
0.332779160 0.376839560 0.659316250
0.311431660 0.629181250 0.585508620
0.331931740 0.240430370 0.567729760
0.593584370 0.331469570 0.433574140
0.274140870 0.522328760 0.708323660
0.523252660 0.643201240 0.389427360
0.326556240 0.119603350 0.655296600
0.215302020 0.241812540 0.475709450
0.664983880 0.249859170 0.329257210
0.688394700 0.338001390 0.550452020
0.128054840 0.510199010 0.719146010
0.340811000 0.552806430 0.836438490
0.390117880 0.704965350 0.378405070
0.591409410 0.696363550 0.268646050
0.574931850 0.682333390 0.520773880
0.316796590 0.722616530 0.588238870
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)
0.47005012 0.23268296 0.47977746
0.53555712 0.47782354 0.38503709
0.33277916 0.37683956 0.65931625
0.31143166 0.62918125 0.58550862
0.33193174 0.24043037 0.56772976
0.59358437 0.33146957 0.43357414
0.27414087 0.52232876 0.70832366
0.52325266 0.64320124 0.38942736
0.32655624 0.11960335 0.65529660
0.21530202 0.24181254 0.47570945
0.66498388 0.24985917 0.32925721
0.68839470 0.33800139 0.55045202
0.12805484 0.51019901 0.71914601
0.34081100 0.55280643 0.83643849
0.39011788 0.70496535 0.37840507
0.59140941 0.69636355 0.26864605
0.57493185 0.68233339 0.52077388
0.31679659 0.72261653 0.58823887
position of ions in cartesian coordinates (Angst):
4.70050120 2.32682960 4.79777460
5.35557120 4.77823540 3.85037090
3.32779160 3.76839560 6.59316250
3.11431660 6.29181250 5.85508620
3.31931740 2.40430370 5.67729760
5.93584370 3.31469570 4.33574140
2.74140870 5.22328760 7.08323660
5.23252660 6.43201240 3.89427360
3.26556240 1.19603350 6.55296600
2.15302020 2.41812540 4.75709450
6.64983880 2.49859170 3.29257210
6.88394700 3.38001390 5.50452020
1.28054840 5.10199010 7.19146010
3.40811000 5.52806430 8.36438490
3.90117880 7.04965350 3.78405070
5.91409410 6.96363550 2.68646050
5.74931850 6.82333390 5.20773880
3.16796590 7.22616530 5.88238870
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 4060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3679084E+03 (-0.1432571E+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 = 975.36379411
-Hartree energ DENC = -2768.42233900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05807773
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00978778
eigenvalues EBANDS = -271.80616303
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.90840001 eV
energy without entropy = 367.91818779 energy(sigma->0) = 367.91166260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3638752E+03 (-0.3507161E+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 = 975.36379411
-Hartree energ DENC = -2768.42233900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05807773
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145329
eigenvalues EBANDS = -635.69262947
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.03317465 eV
energy without entropy = 4.03172136 energy(sigma->0) = 4.03269022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9948817E+02 (-0.9915751E+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 = 975.36379411
-Hartree energ DENC = -2768.42233900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05807773
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01532604
eigenvalues EBANDS = -735.19466897
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.45499211 eV
energy without entropy = -95.47031815 energy(sigma->0) = -95.46010079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4460271E+01 (-0.4448724E+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 = 975.36379411
-Hartree energ DENC = -2768.42233900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05807773
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01833591
eigenvalues EBANDS = -739.65794968
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.91526294 eV
energy without entropy = -99.93359886 energy(sigma->0) = -99.92137491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8418913E-01 (-0.8414598E-01)
number of electron 50.0000041 magnetization
augmentation part 2.6871857 magnetization
Broyden mixing:
rms(total) = 0.22233E+01 rms(broyden)= 0.22221E+01
rms(prec ) = 0.27389E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 975.36379411
-Hartree energ DENC = -2768.42233900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05807773
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01797479
eigenvalues EBANDS = -739.74177769
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.99945208 eV
energy without entropy = -100.01742686 energy(sigma->0) = -100.00544367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8696151E+01 (-0.3086650E+01)
number of electron 50.0000036 magnetization
augmentation part 2.1260051 magnetization
Broyden mixing:
rms(total) = 0.11634E+01 rms(broyden)= 0.11630E+01
rms(prec ) = 0.13005E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1707
1.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 975.36379411
-Hartree energ DENC = -2871.95796369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.78916959
PAW double counting = 3092.49923478 -3030.92936971
entropy T*S EENTRO = 0.02390881
eigenvalues EBANDS = -632.72722599
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30330091 eV
energy without entropy = -91.32720972 energy(sigma->0) = -91.31127051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8511730E+00 (-0.1842039E+00)
number of electron 50.0000036 magnetization
augmentation part 2.0355261 magnetization
Broyden mixing:
rms(total) = 0.48318E+00 rms(broyden)= 0.48311E+00
rms(prec ) = 0.59408E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2642
1.1483 1.3801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 975.36379411
-Hartree energ DENC = -2898.88213271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.89705550
PAW double counting = 4705.60124004 -4644.16328047
entropy T*S EENTRO = 0.02305867
eigenvalues EBANDS = -606.92701423
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.45212790 eV
energy without entropy = -90.47518657 energy(sigma->0) = -90.45981413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4080730E+00 (-0.5884820E-01)
number of electron 50.0000035 magnetization
augmentation part 2.0591093 magnetization
Broyden mixing:
rms(total) = 0.16670E+00 rms(broyden)= 0.16668E+00
rms(prec ) = 0.23268E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4626
2.1759 1.1059 1.1059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 975.36379411
-Hartree energ DENC = -2914.21547512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.13638358
PAW double counting = 5405.27385382 -5343.84153740
entropy T*S EENTRO = 0.02050675
eigenvalues EBANDS = -592.41673187
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.04405495 eV
energy without entropy = -90.06456169 energy(sigma->0) = -90.05089053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9619708E-01 (-0.1429186E-01)
number of electron 50.0000035 magnetization
augmentation part 2.0621861 magnetization
Broyden mixing:
rms(total) = 0.44241E-01 rms(broyden)= 0.44219E-01
rms(prec ) = 0.91575E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5060
2.3629 1.1079 1.1079 1.4454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 975.36379411
-Hartree energ DENC = -2930.69846108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.16684881
PAW double counting = 5688.11552693 -5626.74195222
entropy T*S EENTRO = 0.01945280
eigenvalues EBANDS = -576.80821843
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.94785787 eV
energy without entropy = -89.96731067 energy(sigma->0) = -89.95434214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8777521E-02 (-0.4969451E-02)
number of electron 50.0000035 magnetization
augmentation part 2.0514467 magnetization
Broyden mixing:
rms(total) = 0.33500E-01 rms(broyden)= 0.33487E-01
rms(prec ) = 0.58641E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5797
2.3321 2.3321 0.9418 1.1463 1.1463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 975.36379411
-Hartree energ DENC = -2939.98009929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55137769
PAW double counting = 5723.99199432 -5662.63363706
entropy T*S EENTRO = 0.01842342
eigenvalues EBANDS = -567.88608473
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.93908035 eV
energy without entropy = -89.95750377 energy(sigma->0) = -89.94522149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4231868E-02 (-0.1019817E-02)
number of electron 50.0000035 magnetization
augmentation part 2.0565915 magnetization
Broyden mixing:
rms(total) = 0.12312E-01 rms(broyden)= 0.12307E-01
rms(prec ) = 0.32180E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5715
2.6334 2.2260 0.9493 1.2826 1.1687 1.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 975.36379411
-Hartree energ DENC = -2941.32253368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48338208
PAW double counting = 5658.70805851 -5597.30712589
entropy T*S EENTRO = 0.01772586
eigenvalues EBANDS = -566.52176439
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.94331222 eV
energy without entropy = -89.96103807 energy(sigma->0) = -89.94922083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2529177E-02 (-0.4492198E-03)
number of electron 50.0000035 magnetization
augmentation part 2.0579345 magnetization
Broyden mixing:
rms(total) = 0.13007E-01 rms(broyden)= 0.13003E-01
rms(prec ) = 0.23810E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5613
2.7451 2.6418 0.9498 1.1874 1.1874 1.1090 1.1090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 975.36379411
-Hartree energ DENC = -2944.14208309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57393849
PAW double counting = 5665.28084405 -5603.87298854
entropy T*S EENTRO = 0.01717657
eigenvalues EBANDS = -563.80167418
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.94584139 eV
energy without entropy = -89.96301796 energy(sigma->0) = -89.95156692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.3294263E-02 (-0.2392849E-03)
number of electron 50.0000035 magnetization
augmentation part 2.0551275 magnetization
Broyden mixing:
rms(total) = 0.73976E-02 rms(broyden)= 0.73940E-02
rms(prec ) = 0.14697E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7333
3.8730 2.3733 2.3733 0.9485 1.1057 1.1057 1.0432 1.0432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 975.36379411
-Hartree energ DENC = -2945.43715583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58333047
PAW double counting = 5658.11377995 -5596.70461384
entropy T*S EENTRO = 0.01657045
eigenvalues EBANDS = -562.51999216
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.94913566 eV
energy without entropy = -89.96570611 energy(sigma->0) = -89.95465914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3419086E-02 (-0.1249055E-03)
number of electron 50.0000035 magnetization
augmentation part 2.0547041 magnetization
Broyden mixing:
rms(total) = 0.62649E-02 rms(broyden)= 0.62635E-02
rms(prec ) = 0.95160E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7250
4.5021 2.4428 2.4428 1.1665 1.1665 1.0694 0.8756 0.9295 0.9295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 975.36379411
-Hartree energ DENC = -2946.86412079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61749318
PAW double counting = 5667.12860451 -5605.71681870
entropy T*S EENTRO = 0.01605160
eigenvalues EBANDS = -561.13270985
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.95255474 eV
energy without entropy = -89.96860634 energy(sigma->0) = -89.95790528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.2191039E-02 (-0.3396738E-04)
number of electron 50.0000035 magnetization
augmentation part 2.0545677 magnetization
Broyden mixing:
rms(total) = 0.38474E-02 rms(broyden)= 0.38467E-02
rms(prec ) = 0.60480E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8093
5.4173 2.6577 2.2326 1.5190 1.0835 1.0835 1.1352 1.1352 0.9145 0.9145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 975.36379411
-Hartree energ DENC = -2947.12711244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61770774
PAW double counting = 5664.61070049 -5603.20073888
entropy T*S EENTRO = 0.01592525
eigenvalues EBANDS = -560.87017324
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.95474578 eV
energy without entropy = -89.97067103 energy(sigma->0) = -89.96005420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1573538E-02 (-0.5750185E-04)
number of electron 50.0000035 magnetization
augmentation part 2.0561167 magnetization
Broyden mixing:
rms(total) = 0.32024E-02 rms(broyden)= 0.31994E-02
rms(prec ) = 0.45106E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8937
6.1998 2.9966 2.4994 1.7990 1.0522 1.0522 1.1374 1.1374 1.0627 0.9472
0.9472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 975.36379411
-Hartree energ DENC = -2946.97422725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59949455
PAW double counting = 5659.79903025 -5598.38626008
entropy T*S EENTRO = 0.01589845
eigenvalues EBANDS = -561.00920053
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.95631932 eV
energy without entropy = -89.97221776 energy(sigma->0) = -89.96161880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.7687951E-03 (-0.9367478E-05)
number of electron 50.0000035 magnetization
augmentation part 2.0559210 magnetization
Broyden mixing:
rms(total) = 0.21167E-02 rms(broyden)= 0.21165E-02
rms(prec ) = 0.27016E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8877
6.4938 3.1089 2.4394 2.0740 1.1153 1.1153 1.1557 1.1557 1.2617 0.9466
0.9466 0.8398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 975.36379411
-Hartree energ DENC = -2947.07861038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60230623
PAW double counting = 5662.43549937 -5601.02404711
entropy T*S EENTRO = 0.01580845
eigenvalues EBANDS = -560.90698997
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.95708811 eV
energy without entropy = -89.97289656 energy(sigma->0) = -89.96235759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3611684E-03 (-0.1010958E-04)
number of electron 50.0000035 magnetization
augmentation part 2.0557916 magnetization
Broyden mixing:
rms(total) = 0.87203E-03 rms(broyden)= 0.87081E-03
rms(prec ) = 0.11864E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9559
7.1209 3.8189 2.5654 2.2010 1.5562 1.0791 1.0791 0.9164 0.9164 1.0644
1.0644 1.0224 1.0224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 975.36379411
-Hartree energ DENC = -2947.03323842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59937324
PAW double counting = 5663.18003398 -5601.76832850
entropy T*S EENTRO = 0.01574465
eigenvalues EBANDS = -560.94997952
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.95744928 eV
energy without entropy = -89.97319393 energy(sigma->0) = -89.96269750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.1238747E-03 (-0.1016368E-05)
number of electron 50.0000035 magnetization
augmentation part 2.0556695 magnetization
Broyden mixing:
rms(total) = 0.61044E-03 rms(broyden)= 0.61030E-03
rms(prec ) = 0.81906E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9959
7.5137 4.1387 2.6719 2.2029 1.9309 1.1299 1.1299 1.1136 1.1136 1.1121
1.1121 1.0011 0.8863 0.8863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 975.36379411
-Hartree energ DENC = -2947.04679884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60031041
PAW double counting = 5664.38836686 -5602.97706579
entropy T*S EENTRO = 0.01574265
eigenvalues EBANDS = -560.93707374
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.95757316 eV
energy without entropy = -89.97331581 energy(sigma->0) = -89.96282071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.8210023E-04 (-0.1504465E-05)
number of electron 50.0000035 magnetization
augmentation part 2.0555065 magnetization
Broyden mixing:
rms(total) = 0.45162E-03 rms(broyden)= 0.45135E-03
rms(prec ) = 0.58841E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9814
7.7075 4.3366 2.7186 2.4129 2.1007 1.3937 1.1085 1.1085 1.1228 1.1228
0.8963 0.8999 0.8999 0.9459 0.9459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 975.36379411
-Hartree energ DENC = -2947.04963904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60089219
PAW double counting = 5664.70507654 -5603.29388277
entropy T*S EENTRO = 0.01575043
eigenvalues EBANDS = -560.93479791
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.95765526 eV
energy without entropy = -89.97340568 energy(sigma->0) = -89.96290540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.2794085E-04 (-0.4680541E-06)
number of electron 50.0000035 magnetization
augmentation part 2.0555362 magnetization
Broyden mixing:
rms(total) = 0.34068E-03 rms(broyden)= 0.34060E-03
rms(prec ) = 0.42433E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9956
7.8226 4.5816 2.6981 2.6981 2.1320 1.7179 1.1117 1.1117 1.0821 1.0821
1.0986 1.0986 0.9510 0.9510 0.8961 0.8961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 975.36379411
-Hartree energ DENC = -2947.03633653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60036646
PAW double counting = 5664.45663081 -5603.04528302
entropy T*S EENTRO = 0.01574225
eigenvalues EBANDS = -560.94774846
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.95768320 eV
energy without entropy = -89.97342544 energy(sigma->0) = -89.96293061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.1246741E-04 (-0.3340926E-06)
number of electron 50.0000035 magnetization
augmentation part 2.0555970 magnetization
Broyden mixing:
rms(total) = 0.20109E-03 rms(broyden)= 0.20096E-03
rms(prec ) = 0.25630E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9362
7.8140 4.6576 2.7124 2.7124 1.9883 1.8321 1.1353 1.1353 1.0283 1.0283
1.1093 1.1093 1.0260 1.0260 0.8923 0.8923 0.8167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 975.36379411
-Hartree energ DENC = -2947.02839311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59984165
PAW double counting = 5663.93091318 -5602.51942727
entropy T*S EENTRO = 0.01572517
eigenvalues EBANDS = -560.95530059
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.95769566 eV
energy without entropy = -89.97342084 energy(sigma->0) = -89.96293739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2086053E-05 (-0.1269489E-06)
number of electron 50.0000035 magnetization
augmentation part 2.0555970 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 975.36379411
-Hartree energ DENC = -2947.02559043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59966506
PAW double counting = 5663.81991171 -5602.40835563
entropy T*S EENTRO = 0.01572184
eigenvalues EBANDS = -560.95799561
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.95769775 eV
energy without entropy = -89.97341960 energy(sigma->0) = -89.96293837
--------------------------------------------------------------------------------------------------------
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 -79.5222 2 -79.6216 3 -79.6515 4 -79.7610 5 -93.0686
6 -93.0683 7 -93.1364 8 -92.5603 9 -39.6464 10 -39.5871
11 -39.4480 12 -39.3962 13 -39.7317 14 -39.8381 15 -39.4923
16 -39.4410 17 -39.6587 18 -44.5951
E-fermi : -5.6145 XC(G=0): -2.6283 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3417 2.00000
2 -23.9647 2.00000
3 -23.5929 2.00000
4 -23.2423 2.00000
5 -14.1185 2.00000
6 -13.4958 2.00000
7 -12.6727 2.00000
8 -11.5545 2.00000
9 -10.4513 2.00000
10 -10.0417 2.00000
11 -9.3757 2.00000
12 -9.3141 2.00000
13 -8.8125 2.00000
14 -8.6361 2.00000
15 -8.4042 2.00000
16 -8.1786 2.00000
17 -7.8267 2.00000
18 -7.2748 2.00000
19 -7.2064 2.00000
20 -6.9825 2.00000
21 -6.8076 2.00000
22 -6.2586 2.00005
23 -6.0751 2.00533
24 -6.0629 2.00678
25 -5.7769 1.98620
26 -0.0328 0.00000
27 0.1217 0.00000
28 0.4082 0.00000
29 0.6481 0.00000
30 0.8451 0.00000
31 1.2381 0.00000
32 1.3852 0.00000
33 1.4334 0.00000
34 1.6339 0.00000
35 1.8307 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3423 2.00000
2 -23.9651 2.00000
3 -23.5934 2.00000
4 -23.2428 2.00000
5 -14.1188 2.00000
6 -13.4961 2.00000
7 -12.6730 2.00000
8 -11.5551 2.00000
9 -10.4503 2.00000
10 -10.0422 2.00000
11 -9.3769 2.00000
12 -9.3157 2.00000
13 -8.8124 2.00000
14 -8.6355 2.00000
15 -8.4045 2.00000
16 -8.1790 2.00000
17 -7.8277 2.00000
18 -7.2757 2.00000
19 -7.2076 2.00000
20 -6.9846 2.00000
21 -6.8088 2.00000
22 -6.2598 2.00005
23 -6.0744 2.00541
24 -6.0606 2.00708
25 -5.7816 1.99718
26 0.0191 0.00000
27 0.2297 0.00000
28 0.4278 0.00000
29 0.6625 0.00000
30 0.7740 0.00000
31 0.9995 0.00000
32 1.3076 0.00000
33 1.4026 0.00000
34 1.6929 0.00000
35 1.8627 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3422 2.00000
2 -23.9651 2.00000
3 -23.5934 2.00000
4 -23.2429 2.00000
5 -14.1177 2.00000
6 -13.4964 2.00000
7 -12.6758 2.00000
8 -11.5548 2.00000
9 -10.4466 2.00000
10 -10.0417 2.00000
11 -9.3766 2.00000
12 -9.3204 2.00000
13 -8.8116 2.00000
14 -8.6375 2.00000
15 -8.4062 2.00000
16 -8.1802 2.00000
17 -7.8282 2.00000
18 -7.2746 2.00000
19 -7.2031 2.00000
20 -6.9798 2.00000
21 -6.8069 2.00000
22 -6.2623 2.00005
23 -6.0756 2.00529
24 -6.0636 2.00669
25 -5.7732 1.97684
26 -0.0280 0.00000
27 0.1696 0.00000
28 0.3514 0.00000
29 0.6683 0.00000
30 0.9217 0.00000
31 1.0318 0.00000
32 1.1531 0.00000
33 1.5193 0.00000
34 1.6318 0.00000
35 1.6563 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3423 2.00000
2 -23.9650 2.00000
3 -23.5935 2.00000
4 -23.2427 2.00000
5 -14.1189 2.00000
6 -13.4960 2.00000
7 -12.6731 2.00000
8 -11.5551 2.00000
9 -10.4510 2.00000
10 -10.0423 2.00000
11 -9.3768 2.00000
12 -9.3141 2.00000
13 -8.8130 2.00000
14 -8.6365 2.00000
15 -8.4041 2.00000
16 -8.1791 2.00000
17 -7.8285 2.00000
18 -7.2755 2.00000
19 -7.2075 2.00000
20 -6.9832 2.00000
21 -6.8071 2.00000
22 -6.2600 2.00005
23 -6.0756 2.00528
24 -6.0635 2.00670
25 -5.7782 1.98932
26 0.0007 0.00000
27 0.2250 0.00000
28 0.4252 0.00000
29 0.6042 0.00000
30 0.7881 0.00000
31 1.1639 0.00000
32 1.3486 0.00000
33 1.4389 0.00000
34 1.4703 0.00000
35 1.7779 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3423 2.00000
2 -23.9651 2.00000
3 -23.5933 2.00000
4 -23.2428 2.00000
5 -14.1176 2.00000
6 -13.4964 2.00000
7 -12.6757 2.00000
8 -11.5549 2.00000
9 -10.4454 2.00000
10 -10.0418 2.00000
11 -9.3772 2.00000
12 -9.3216 2.00000
13 -8.8109 2.00000
14 -8.6365 2.00000
15 -8.4060 2.00000
16 -8.1802 2.00000
17 -7.8288 2.00000
18 -7.2744 2.00000
19 -7.2036 2.00000
20 -6.9811 2.00000
21 -6.8076 2.00000
22 -6.2628 2.00005
23 -6.0737 2.00549
24 -6.0607 2.00707
25 -5.7775 1.98764
26 0.0045 0.00000
27 0.2527 0.00000
28 0.4504 0.00000
29 0.5837 0.00000
30 0.8514 0.00000
31 1.1452 0.00000
32 1.1916 0.00000
33 1.2771 0.00000
34 1.4747 0.00000
35 1.6873 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3423 2.00000
2 -23.9649 2.00000
3 -23.5934 2.00000
4 -23.2428 2.00000
5 -14.1176 2.00000
6 -13.4962 2.00000
7 -12.6758 2.00000
8 -11.5549 2.00000
9 -10.4460 2.00000
10 -10.0421 2.00000
11 -9.3772 2.00000
12 -9.3200 2.00000
13 -8.8115 2.00000
14 -8.6376 2.00000
15 -8.4055 2.00000
16 -8.1801 2.00000
17 -7.8293 2.00000
18 -7.2745 2.00000
19 -7.2035 2.00000
20 -6.9796 2.00000
21 -6.8057 2.00000
22 -6.2632 2.00004
23 -6.0752 2.00532
24 -6.0636 2.00669
25 -5.7738 1.97827
26 0.0179 0.00000
27 0.1892 0.00000
28 0.3898 0.00000
29 0.7036 0.00000
30 0.8609 0.00000
31 1.0073 0.00000
32 1.2382 0.00000
33 1.4010 0.00000
34 1.4982 0.00000
35 1.6354 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3421 2.00000
2 -23.9651 2.00000
3 -23.5933 2.00000
4 -23.2428 2.00000
5 -14.1188 2.00000
6 -13.4960 2.00000
7 -12.6731 2.00000
8 -11.5552 2.00000
9 -10.4498 2.00000
10 -10.0424 2.00000
11 -9.3775 2.00000
12 -9.3151 2.00000
13 -8.8123 2.00000
14 -8.6354 2.00000
15 -8.4040 2.00000
16 -8.1790 2.00000
17 -7.8290 2.00000
18 -7.2755 2.00000
19 -7.2077 2.00000
20 -6.9845 2.00000
21 -6.8078 2.00000
22 -6.2604 2.00005
23 -6.0735 2.00551
24 -6.0611 2.00702
25 -5.7822 1.99856
26 0.0323 0.00000
27 0.2746 0.00000
28 0.5095 0.00000
29 0.6479 0.00000
30 0.9015 0.00000
31 0.9867 0.00000
32 1.1761 0.00000
33 1.3185 0.00000
34 1.5857 0.00000
35 1.6742 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3417 2.00000
2 -23.9647 2.00000
3 -23.5929 2.00000
4 -23.2424 2.00000
5 -14.1174 2.00000
6 -13.4961 2.00000
7 -12.6755 2.00000
8 -11.5546 2.00000
9 -10.4446 2.00000
10 -10.0417 2.00000
11 -9.3775 2.00000
12 -9.3209 2.00000
13 -8.8105 2.00000
14 -8.6361 2.00000
15 -8.4050 2.00000
16 -8.1797 2.00000
17 -7.8294 2.00000
18 -7.2736 2.00000
19 -7.2031 2.00000
20 -6.9804 2.00000
21 -6.8060 2.00000
22 -6.2630 2.00005
23 -6.0726 2.00561
24 -6.0607 2.00707
25 -5.7774 1.98729
26 0.0396 0.00000
27 0.2615 0.00000
28 0.4479 0.00000
29 0.6076 0.00000
30 0.9729 0.00000
31 1.1489 0.00000
32 1.2036 0.00000
33 1.3077 0.00000
34 1.4652 0.00000
35 1.6614 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
13.651 -16.724 -0.050 -0.021 0.009 0.063 0.026 -0.012
-16.724 20.519 0.063 0.026 -0.012 -0.080 -0.033 0.015
-0.050 0.063 -10.223 0.014 -0.038 12.623 -0.018 0.051
-0.021 0.026 0.014 -10.220 0.061 -0.018 12.619 -0.082
0.009 -0.012 -0.038 0.061 -10.304 0.051 -0.082 12.731
0.063 -0.080 12.623 -0.018 0.051 -15.506 0.025 -0.068
0.026 -0.033 -0.018 12.619 -0.082 0.025 -15.500 0.110
-0.012 0.015 0.051 -0.082 12.731 -0.068 0.110 -15.651
total augmentation occupancy for first ion, spin component: 1
3.007 0.570 0.173 0.071 -0.031 0.070 0.029 -0.012
0.570 0.141 0.162 0.067 -0.031 0.032 0.013 -0.006
0.173 0.162 2.277 -0.024 0.071 0.290 -0.018 0.051
0.071 0.067 -0.024 2.287 -0.121 -0.018 0.288 -0.084
-0.031 -0.031 0.071 -0.121 2.448 0.051 -0.084 0.402
0.070 0.032 0.290 -0.018 0.051 0.041 -0.005 0.015
0.029 0.013 -0.018 0.288 -0.084 -0.005 0.042 -0.023
-0.012 -0.006 0.051 -0.084 0.402 0.015 -0.023 0.074
------------------------ 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 -81.30797 1202.50089 -145.83122 -84.46279 -58.54103 -646.80755
Hartree 710.33925 1560.50821 676.18945 -60.42506 -38.07934 -464.96507
E(xc) -204.62113 -203.32552 -204.58571 0.00271 -0.05903 -0.44030
Local -1223.65418 -3295.83118 -1127.30796 144.91660 96.35097 1099.03402
n-local 16.13583 14.91387 15.69092 -1.58788 -0.57822 0.68140
augment 8.23284 5.56954 8.32837 0.13765 0.09028 0.43597
Kinetic 766.23962 703.93333 767.77191 3.34000 1.91977 11.26973
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.1026749 -4.1978082 -2.2111831 1.9212321 1.1034066 -0.7917980
in kB -1.7666808 -6.7256331 -3.5427075 3.0781545 1.7678531 -1.2686008
external PRESSURE = -4.0116738 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
-----------------------------------------------------------------------------------------------
-.414E+02 0.194E+03 0.622E+02 0.452E+02 -.215E+03 -.706E+02 -.402E+01 0.204E+02 0.841E+01 0.629E-05 -.506E-03 -.131E-04
-.565E+02 -.391E+02 0.138E+03 0.478E+02 0.359E+02 -.148E+03 0.868E+01 0.271E+01 0.100E+02 0.251E-03 0.661E-03 0.210E-03
0.333E+02 0.570E+02 -.145E+03 -.215E+02 -.589E+02 0.153E+03 -.119E+02 0.184E+01 -.836E+01 -.224E-03 0.330E-03 0.257E-03
0.714E+02 -.128E+03 0.225E+02 -.672E+02 0.104E+03 -.479E+02 -.444E+01 0.216E+02 0.259E+02 -.137E-03 0.868E-03 0.608E-03
0.117E+03 0.139E+03 -.142E+02 -.120E+03 -.141E+03 0.132E+02 0.240E+01 0.221E+01 0.982E+00 0.251E-03 -.137E-04 -.574E-04
-.168E+03 0.538E+02 0.376E+02 0.171E+03 -.569E+02 -.361E+02 -.352E+01 0.279E+01 -.133E+01 -.794E-04 -.661E-03 0.292E-03
0.940E+02 -.533E+02 -.152E+03 -.965E+02 0.536E+02 0.155E+03 0.277E+01 -.325E+00 -.398E+01 -.227E-03 -.342E-04 0.687E-03
-.396E+02 -.139E+03 0.569E+02 0.398E+02 0.145E+03 -.566E+02 -.157E+00 -.571E+01 -.611E+00 -.788E-04 0.102E-02 -.715E-04
0.110E+02 0.414E+02 -.278E+02 -.111E+02 -.439E+02 0.297E+02 0.112E+00 0.254E+01 -.183E+01 -.141E-04 -.805E-04 -.728E-05
0.453E+02 0.155E+02 0.270E+02 -.478E+02 -.154E+02 -.290E+02 0.248E+01 -.246E-01 0.198E+01 0.857E-05 0.183E-05 0.229E-04
-.332E+02 0.261E+02 0.337E+02 0.345E+02 -.274E+02 -.359E+02 -.147E+01 0.176E+01 0.205E+01 -.500E-05 -.386E-04 0.450E-05
-.443E+02 0.506E+01 -.288E+02 0.460E+02 -.463E+01 0.310E+02 -.192E+01 -.275E-01 -.236E+01 0.229E-04 0.325E-04 0.264E-04
0.504E+02 -.267E+01 -.176E+02 -.540E+02 0.245E+01 0.179E+02 0.325E+01 0.292E+00 -.201E+00 0.137E-04 0.625E-04 0.654E-04
-.945E+01 -.143E+02 -.484E+02 0.110E+02 0.151E+02 0.514E+02 -.149E+01 -.614E+00 -.282E+01 -.415E-04 0.756E-04 0.364E-04
0.247E+02 -.312E+02 0.252E+02 -.279E+02 0.324E+02 -.256E+02 0.289E+01 -.137E+01 0.217E+00 0.458E-04 0.840E-04 -.359E-04
-.211E+02 -.246E+02 0.352E+02 0.229E+02 0.258E+02 -.377E+02 -.134E+01 -.113E+01 0.258E+01 -.245E-04 0.737E-04 -.176E-04
-.298E+02 -.285E+02 -.259E+02 0.314E+02 0.297E+02 0.291E+02 -.107E+01 -.798E+00 -.295E+01 -.371E-04 0.826E-04 -.112E-04
0.492E+01 -.108E+03 -.627E+01 -.431E+01 0.119E+03 0.658E+01 -.601E+00 -.939E+01 0.443E-02 0.414E-04 0.580E-03 0.669E-04
-----------------------------------------------------------------------------------------------
0.932E+01 -.368E+02 -.277E+02 -.355E-13 -.284E-13 0.133E-13 -.932E+01 0.368E+02 0.277E+02 -.228E-03 0.254E-02 0.206E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70050 2.32683 4.79777 -0.161332 0.056249 -0.013971
5.35557 4.77824 3.85037 0.065146 -0.438820 -0.098074
3.32779 3.76840 6.59316 -0.049716 -0.017889 0.097126
3.11432 6.29181 5.85509 -0.293074 -2.308585 0.524943
3.31932 2.40430 5.67730 -0.030755 0.063069 0.023988
5.93584 3.31470 4.33574 0.211572 -0.309450 0.158934
2.74141 5.22329 7.08324 0.311589 -0.018805 -0.771922
5.23253 6.43201 3.89427 0.103796 -0.250973 -0.277171
3.26556 1.19603 6.55297 0.040809 0.112020 0.023880
2.15302 2.41813 4.75709 -0.071550 0.028319 -0.045413
6.64984 2.49859 3.29257 -0.219192 0.509537 -0.146202
6.88395 3.38001 5.50452 -0.188426 0.404974 -0.143279
1.28055 5.10199 7.19146 -0.352550 0.064995 0.149972
3.40811 5.52806 8.36438 0.050265 0.207894 0.164902
3.90118 7.04965 3.78405 -0.360989 -0.194790 -0.255460
5.91409 6.96364 2.68646 0.449792 0.005073 0.052191
5.74932 6.82333 5.20774 0.480842 0.379650 0.239152
3.16797 7.22617 5.88239 0.013773 1.707531 0.316402
-----------------------------------------------------------------------------------
total drift: -0.002572 0.004648 0.000306
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.9576977506 eV
energy without entropy= -89.9734195954 energy(sigma->0) = -89.96293837
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.969 0.006 4.214
2 1.229 2.971 0.004 4.205
3 1.232 2.981 0.004 4.217
4 1.240 2.975 0.010 4.225
5 0.671 0.958 0.308 1.937
6 0.665 0.942 0.300 1.907
7 0.673 0.956 0.295 1.924
8 0.688 0.981 0.206 1.876
9 0.152 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.150 0.001 0.000 0.151
12 0.150 0.001 0.000 0.151
13 0.155 0.001 0.000 0.155
14 0.153 0.001 0.000 0.154
15 0.154 0.001 0.000 0.155
16 0.152 0.001 0.000 0.153
17 0.154 0.001 0.000 0.155
18 0.163 0.007 0.001 0.170
--------------------------------------------------
tot 9.17 15.75 1.13 26.05
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.585
User time (sec): 161.653
System time (sec): 0.932
Elapsed time (sec): 162.880
Maximum memory used (kb): 894080.
Average memory used (kb): N/A
Minor page faults: 152731
Major page faults: 0
Voluntary context switches: 4959