iterations/neb0_image02_iter61_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 23:19:20
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 0.236 0.475- 5 1.64 6 1.65
2 0.544 0.475 0.374- 6 1.64 8 1.64
3 0.332 0.376 0.661- 5 1.64 7 1.64
4 0.282 0.636 0.600- 18 0.95 7 1.66
5 0.330 0.244 0.563- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.596 0.331 0.432- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.267 0.517 0.715- 13 1.49 14 1.49 3 1.64 4 1.66
8 0.528 0.638 0.380- 15 1.48 16 1.49 17 1.50 2 1.64
9 0.323 0.123 0.649- 5 1.49
10 0.213 0.252 0.470- 5 1.49
11 0.667 0.260 0.322- 6 1.48
12 0.683 0.354 0.550- 6 1.49
13 0.121 0.497 0.737- 7 1.49
14 0.341 0.555 0.839- 7 1.49
15 0.387 0.677 0.358- 8 1.48
16 0.614 0.698 0.274- 8 1.49
17 0.576 0.691 0.513- 8 1.50
18 0.338 0.711 0.616- 4 0.95
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)
0.468279930 0.236249250 0.475409260
0.544013330 0.474722350 0.374249210
0.332488050 0.376238600 0.661173120
0.281509880 0.636213110 0.600422100
0.329563480 0.244320700 0.563312660
0.595847980 0.330618680 0.431905750
0.266922270 0.516883950 0.715322310
0.528397510 0.638256850 0.380250070
0.322974610 0.122680600 0.648997640
0.212956950 0.252341410 0.470479590
0.666529670 0.259989470 0.322259960
0.682987400 0.354400770 0.550494850
0.121309640 0.497404510 0.737265870
0.340546580 0.555110590 0.838849830
0.387055770 0.676961810 0.357615940
0.614481720 0.698312900 0.274407640
0.575956230 0.690904350 0.512692270
0.338265110 0.710908080 0.615949940
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)
0.46827993 0.23624925 0.47540926
0.54401333 0.47472235 0.37424921
0.33248805 0.37623860 0.66117312
0.28150988 0.63621311 0.60042210
0.32956348 0.24432070 0.56331266
0.59584798 0.33061868 0.43190575
0.26692227 0.51688395 0.71532231
0.52839751 0.63825685 0.38025007
0.32297461 0.12268060 0.64899764
0.21295695 0.25234141 0.47047959
0.66652967 0.25998947 0.32225996
0.68298740 0.35440077 0.55049485
0.12130964 0.49740451 0.73726587
0.34054658 0.55511059 0.83884983
0.38705577 0.67696181 0.35761594
0.61448172 0.69831290 0.27440764
0.57595623 0.69090435 0.51269227
0.33826511 0.71090808 0.61594994
position of ions in cartesian coordinates (Angst):
4.68279930 2.36249250 4.75409260
5.44013330 4.74722350 3.74249210
3.32488050 3.76238600 6.61173120
2.81509880 6.36213110 6.00422100
3.29563480 2.44320700 5.63312660
5.95847980 3.30618680 4.31905750
2.66922270 5.16883950 7.15322310
5.28397510 6.38256850 3.80250070
3.22974610 1.22680600 6.48997640
2.12956950 2.52341410 4.70479590
6.66529670 2.59989470 3.22259960
6.82987400 3.54400770 5.50494850
1.21309640 4.97404510 7.37265870
3.40546580 5.55110590 8.38849830
3.87055770 6.76961810 3.57615940
6.14481720 6.98312900 2.74407640
5.75956230 6.90904350 5.12692270
3.38265110 7.10908080 6.15949940
--------------------------------------------------------------------------------------------------------
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 1337
Maximum index for augmentation-charges 4066 (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) : 0.3683300E+03 (-0.1429875E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.99757679
-Hartree energ DENC = -2704.68774018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93688605
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00502359
eigenvalues EBANDS = -270.63655156
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.32996551 eV
energy without entropy = 368.33498909 energy(sigma->0) = 368.33164004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3636558E+03 (-0.3488842E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.99757679
-Hartree energ DENC = -2704.68774018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93688605
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00410626
eigenvalues EBANDS = -634.30147677
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.67417015 eV
energy without entropy = 4.67006388 energy(sigma->0) = 4.67280139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1003387E+03 (-0.1000047E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.99757679
-Hartree energ DENC = -2704.68774018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93688605
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01806991
eigenvalues EBANDS = -734.65411921
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.66450865 eV
energy without entropy = -95.68257856 energy(sigma->0) = -95.67053195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4525006E+01 (-0.4514673E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.99757679
-Hartree energ DENC = -2704.68774018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93688605
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02493417
eigenvalues EBANDS = -739.18598917
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18951435 eV
energy without entropy = -100.21444852 energy(sigma->0) = -100.19782574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8744652E-01 (-0.8740302E-01)
number of electron 49.9999916 magnetization
augmentation part 2.6775548 magnetization
Broyden mixing:
rms(total) = 0.22231E+01 rms(broyden)= 0.22220E+01
rms(prec ) = 0.27346E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.99757679
-Hartree energ DENC = -2704.68774018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93688605
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02449548
eigenvalues EBANDS = -739.27299700
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27696087 eV
energy without entropy = -100.30145635 energy(sigma->0) = -100.28512603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8638369E+01 (-0.3108690E+01)
number of electron 49.9999929 magnetization
augmentation part 2.1156049 magnetization
Broyden mixing:
rms(total) = 0.11697E+01 rms(broyden)= 0.11693E+01
rms(prec ) = 0.13037E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1671
1.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.99757679
-Hartree energ DENC = -2807.90748769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.69189377
PAW double counting = 3102.36205713 -3040.78149554
entropy T*S EENTRO = 0.01908635
eigenvalues EBANDS = -632.65537427
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.63859228 eV
energy without entropy = -91.65767862 energy(sigma->0) = -91.64495439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8206835E+00 (-0.1837451E+00)
number of electron 49.9999931 magnetization
augmentation part 2.0269658 magnetization
Broyden mixing:
rms(total) = 0.48353E+00 rms(broyden)= 0.48346E+00
rms(prec ) = 0.59131E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2581
1.1419 1.3743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.99757679
-Hartree energ DENC = -2834.35217031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.78685484
PAW double counting = 4728.18051043 -4666.71809726
entropy T*S EENTRO = 0.01817632
eigenvalues EBANDS = -607.36591081
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.81790880 eV
energy without entropy = -90.83608512 energy(sigma->0) = -90.82396757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3875434E+00 (-0.5544151E-01)
number of electron 49.9999930 magnetization
augmentation part 2.0499790 magnetization
Broyden mixing:
rms(total) = 0.16979E+00 rms(broyden)= 0.16978E+00
rms(prec ) = 0.23244E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4685
2.2029 1.1013 1.1013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.99757679
-Hartree energ DENC = -2849.42578004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.01801480
PAW double counting = 5430.67332258 -5369.21382693
entropy T*S EENTRO = 0.01728563
eigenvalues EBANDS = -593.13210946
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43036544 eV
energy without entropy = -90.44765107 energy(sigma->0) = -90.43612732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9157595E-01 (-0.1407678E-01)
number of electron 49.9999930 magnetization
augmentation part 2.0534566 magnetization
Broyden mixing:
rms(total) = 0.43306E-01 rms(broyden)= 0.43283E-01
rms(prec ) = 0.87316E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5145
2.3711 1.1073 1.1073 1.4724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.99757679
-Hartree energ DENC = -2865.80947802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.06374073
PAW double counting = 5738.91429362 -5677.51140379
entropy T*S EENTRO = 0.01711525
eigenvalues EBANDS = -577.64578527
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33878949 eV
energy without entropy = -90.35590474 energy(sigma->0) = -90.34449457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.6593602E-02 (-0.4685012E-02)
number of electron 49.9999930 magnetization
augmentation part 2.0425886 magnetization
Broyden mixing:
rms(total) = 0.31998E-01 rms(broyden)= 0.31985E-01
rms(prec ) = 0.55078E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5530
2.3045 2.3045 0.9144 1.1209 1.1209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.99757679
-Hartree energ DENC = -2874.79287834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43613403
PAW double counting = 5771.89533870 -5710.50653975
entropy T*S EENTRO = 0.01678451
eigenvalues EBANDS = -569.01376302
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33219589 eV
energy without entropy = -90.34898039 energy(sigma->0) = -90.33779072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3803547E-02 (-0.7427547E-03)
number of electron 49.9999930 magnetization
augmentation part 2.0450489 magnetization
Broyden mixing:
rms(total) = 0.14260E-01 rms(broyden)= 0.14258E-01
rms(prec ) = 0.32874E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5572
2.7069 1.9354 1.0243 1.2085 1.2339 1.2339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.99757679
-Hartree energ DENC = -2876.05436919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39253066
PAW double counting = 5718.59735655 -5657.17470613
entropy T*S EENTRO = 0.01671400
eigenvalues EBANDS = -567.74625331
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33599943 eV
energy without entropy = -90.35271343 energy(sigma->0) = -90.34157077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3401731E-02 (-0.6686496E-03)
number of electron 49.9999930 magnetization
augmentation part 2.0488935 magnetization
Broyden mixing:
rms(total) = 0.12777E-01 rms(broyden)= 0.12768E-01
rms(prec ) = 0.23126E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5322
2.7255 2.5606 0.9513 1.1403 1.1403 1.1037 1.1037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.99757679
-Hartree energ DENC = -2878.54426480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46544511
PAW double counting = 5718.01146828 -5656.57651209
entropy T*S EENTRO = 0.01676460
eigenvalues EBANDS = -565.34503025
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33940116 eV
energy without entropy = -90.35616576 energy(sigma->0) = -90.34498936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.2702828E-02 (-0.1331225E-03)
number of electron 49.9999930 magnetization
augmentation part 2.0481313 magnetization
Broyden mixing:
rms(total) = 0.77902E-02 rms(broyden)= 0.77893E-02
rms(prec ) = 0.15055E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6815
3.4896 2.5224 2.1421 0.9318 1.0929 1.0929 1.0903 1.0903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.99757679
-Hartree energ DENC = -2879.30673023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44464966
PAW double counting = 5698.26370332 -5636.82439006
entropy T*S EENTRO = 0.01665325
eigenvalues EBANDS = -564.56871792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34210399 eV
energy without entropy = -90.35875724 energy(sigma->0) = -90.34765508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3134063E-02 (-0.1374093E-03)
number of electron 49.9999930 magnetization
augmentation part 2.0467291 magnetization
Broyden mixing:
rms(total) = 0.55328E-02 rms(broyden)= 0.55298E-02
rms(prec ) = 0.90143E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7232
4.3977 2.4383 2.4383 1.0088 1.0088 1.1441 1.1441 1.0490 0.8798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.99757679
-Hartree energ DENC = -2880.84421698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48378840
PAW double counting = 5710.47459817 -5649.03597465
entropy T*S EENTRO = 0.01654672
eigenvalues EBANDS = -563.07270771
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34523806 eV
energy without entropy = -90.36178478 energy(sigma->0) = -90.35075363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.2370544E-02 (-0.4133139E-04)
number of electron 49.9999930 magnetization
augmentation part 2.0457492 magnetization
Broyden mixing:
rms(total) = 0.41596E-02 rms(broyden)= 0.41583E-02
rms(prec ) = 0.62193E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7889
5.2635 2.7024 2.2405 1.4955 1.0766 1.0766 1.0956 1.0956 0.9215 0.9215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.99757679
-Hartree energ DENC = -2881.34951887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49634801
PAW double counting = 5715.12680290 -5653.69142673
entropy T*S EENTRO = 0.01655796
eigenvalues EBANDS = -562.57909986
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34760860 eV
energy without entropy = -90.36416656 energy(sigma->0) = -90.35312792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1359484E-02 (-0.6120995E-04)
number of electron 49.9999930 magnetization
augmentation part 2.0474972 magnetization
Broyden mixing:
rms(total) = 0.32734E-02 rms(broyden)= 0.32699E-02
rms(prec ) = 0.46226E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8776
5.8545 2.9367 2.6285 1.8296 1.0404 1.0404 1.1548 1.1548 1.2114 0.9096
0.8926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.99757679
-Hartree energ DENC = -2881.22993168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47931888
PAW double counting = 5708.49052778 -5647.05102395
entropy T*S EENTRO = 0.01657595
eigenvalues EBANDS = -562.68716305
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34896808 eV
energy without entropy = -90.36554403 energy(sigma->0) = -90.35449340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.8842609E-03 (-0.1853794E-04)
number of electron 49.9999930 magnetization
augmentation part 2.0474302 magnetization
Broyden mixing:
rms(total) = 0.17438E-02 rms(broyden)= 0.17431E-02
rms(prec ) = 0.22806E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8367
6.3283 2.9861 2.5010 2.0225 1.0224 1.0224 1.1374 1.1374 1.0682 0.9752
0.9752 0.8646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.99757679
-Hartree energ DENC = -2881.32961688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48104898
PAW double counting = 5711.45193293 -5650.01313181
entropy T*S EENTRO = 0.01654027
eigenvalues EBANDS = -562.58935382
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34985234 eV
energy without entropy = -90.36639261 energy(sigma->0) = -90.35536577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1302028E-03 (-0.3566832E-05)
number of electron 49.9999930 magnetization
augmentation part 2.0472504 magnetization
Broyden mixing:
rms(total) = 0.96139E-03 rms(broyden)= 0.96103E-03
rms(prec ) = 0.13547E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9027
6.6616 3.3131 2.4782 2.4782 1.5477 1.1431 1.1431 1.0813 1.0813 0.9031
0.9031 1.0005 1.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.99757679
-Hartree energ DENC = -2881.31181280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48007477
PAW double counting = 5711.46082335 -5650.02206454
entropy T*S EENTRO = 0.01654317
eigenvalues EBANDS = -562.60627448
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34998255 eV
energy without entropy = -90.36652572 energy(sigma->0) = -90.35549694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 561
total energy-change (2. order) :-0.2301506E-03 (-0.3597048E-05)
number of electron 49.9999930 magnetization
augmentation part 2.0470102 magnetization
Broyden mixing:
rms(total) = 0.44837E-03 rms(broyden)= 0.44776E-03
rms(prec ) = 0.64622E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9278
7.3479 4.0373 2.6402 2.2647 1.6710 1.0057 1.0057 1.1094 1.1094 1.0716
1.0716 0.9550 0.8501 0.8501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.99757679
-Hartree energ DENC = -2881.30655141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47982521
PAW double counting = 5712.46231422 -5651.02370050
entropy T*S EENTRO = 0.01653332
eigenvalues EBANDS = -562.61136152
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35021270 eV
energy without entropy = -90.36674601 energy(sigma->0) = -90.35572380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.4068173E-04 (-0.2937470E-06)
number of electron 49.9999930 magnetization
augmentation part 2.0469659 magnetization
Broyden mixing:
rms(total) = 0.41736E-03 rms(broyden)= 0.41730E-03
rms(prec ) = 0.56098E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9704
7.5458 4.1388 2.6331 2.2287 2.2287 1.0288 1.0288 1.2212 1.2212 1.2253
1.2253 0.9815 0.9815 0.9337 0.9337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.99757679
-Hartree energ DENC = -2881.30103135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47970962
PAW double counting = 5712.53253239 -5651.09399617
entropy T*S EENTRO = 0.01653657
eigenvalues EBANDS = -562.61673242
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35025338 eV
energy without entropy = -90.36678995 energy(sigma->0) = -90.35576557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 403
total energy-change (2. order) :-0.5700081E-04 (-0.9346068E-06)
number of electron 49.9999930 magnetization
augmentation part 2.0469689 magnetization
Broyden mixing:
rms(total) = 0.20135E-03 rms(broyden)= 0.20113E-03
rms(prec ) = 0.26518E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9885
7.7585 4.6267 2.7224 2.7224 2.1060 1.7100 1.0215 1.0215 1.1380 1.1380
1.1084 1.1084 0.9087 0.9087 0.9086 0.9086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.99757679
-Hartree energ DENC = -2881.28849680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47939164
PAW double counting = 5711.87883116 -5650.44025899
entropy T*S EENTRO = 0.01654409
eigenvalues EBANDS = -562.62904946
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35031038 eV
energy without entropy = -90.36685448 energy(sigma->0) = -90.35582508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1042434E-04 (-0.3572118E-06)
number of electron 49.9999930 magnetization
augmentation part 2.0470428 magnetization
Broyden mixing:
rms(total) = 0.26718E-03 rms(broyden)= 0.26708E-03
rms(prec ) = 0.33674E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9460
7.7992 4.7954 2.7836 2.7836 2.0757 1.7457 1.0814 1.0814 1.0606 1.0606
1.0604 1.0604 0.9960 0.9960 0.8787 0.9121 0.9121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.99757679
-Hartree energ DENC = -2881.27720491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47874477
PAW double counting = 5711.61631406 -5650.17763002
entropy T*S EENTRO = 0.01654080
eigenvalues EBANDS = -562.63981350
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35032080 eV
energy without entropy = -90.36686161 energy(sigma->0) = -90.35583441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1448871E-05 (-0.6190613E-07)
number of electron 49.9999930 magnetization
augmentation part 2.0470428 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.99757679
-Hartree energ DENC = -2881.27970029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47886620
PAW double counting = 5711.70201311 -5650.26337509
entropy T*S EENTRO = 0.01653859
eigenvalues EBANDS = -562.63739277
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35032225 eV
energy without entropy = -90.36686085 energy(sigma->0) = -90.35583512
--------------------------------------------------------------------------------------------------------
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 -79.6500 2 -79.6270 3 -79.7046 4 -79.6492 5 -93.1434
6 -93.0616 7 -93.0613 8 -92.6673 9 -39.6779 10 -39.6538
11 -39.6224 12 -39.6070 13 -39.6377 14 -39.7215 15 -39.6145
16 -39.5373 17 -39.6667 18 -44.2510
E-fermi : -5.7454 XC(G=0): -2.6445 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2647 2.00000
2 -24.0237 2.00000
3 -23.6608 2.00000
4 -23.3345 2.00000
5 -14.0603 2.00000
6 -13.4545 2.00000
7 -12.5897 2.00000
8 -11.5598 2.00000
9 -10.4864 2.00000
10 -9.8747 2.00000
11 -9.4498 2.00000
12 -9.3358 2.00000
13 -8.9397 2.00000
14 -8.5794 2.00000
15 -8.5142 2.00000
16 -8.1902 2.00000
17 -7.8142 2.00000
18 -7.5795 2.00000
19 -7.1095 2.00000
20 -6.9094 2.00000
21 -6.8255 2.00000
22 -6.4181 2.00002
23 -6.2755 2.00115
24 -6.1503 2.01475
25 -5.9078 1.98614
26 0.0157 0.00000
27 0.0926 0.00000
28 0.5934 0.00000
29 0.6297 0.00000
30 0.7189 0.00000
31 1.1922 0.00000
32 1.3638 0.00000
33 1.5220 0.00000
34 1.5822 0.00000
35 1.7803 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2652 2.00000
2 -24.0242 2.00000
3 -23.6613 2.00000
4 -23.3350 2.00000
5 -14.0605 2.00000
6 -13.4547 2.00000
7 -12.5902 2.00000
8 -11.5604 2.00000
9 -10.4857 2.00000
10 -9.8751 2.00000
11 -9.4512 2.00000
12 -9.3369 2.00000
13 -8.9396 2.00000
14 -8.5798 2.00000
15 -8.5138 2.00000
16 -8.1904 2.00000
17 -7.8153 2.00000
18 -7.5799 2.00000
19 -7.1119 2.00000
20 -6.9109 2.00000
21 -6.8267 2.00000
22 -6.4193 2.00002
23 -6.2770 2.00111
24 -6.1460 2.01583
25 -5.9119 1.99586
26 0.0765 0.00000
27 0.1990 0.00000
28 0.5223 0.00000
29 0.6970 0.00000
30 0.7382 0.00000
31 0.9542 0.00000
32 1.2974 0.00000
33 1.4692 0.00000
34 1.6360 0.00000
35 1.7633 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2653 2.00000
2 -24.0242 2.00000
3 -23.6612 2.00000
4 -23.3350 2.00000
5 -14.0598 2.00000
6 -13.4545 2.00000
7 -12.5923 2.00000
8 -11.5605 2.00000
9 -10.4829 2.00000
10 -9.8743 2.00000
11 -9.4495 2.00000
12 -9.3409 2.00000
13 -8.9391 2.00000
14 -8.5795 2.00000
15 -8.5183 2.00000
16 -8.1917 2.00000
17 -7.8167 2.00000
18 -7.5788 2.00000
19 -7.1102 2.00000
20 -6.9076 2.00000
21 -6.8228 2.00000
22 -6.4240 2.00002
23 -6.2752 2.00116
24 -6.1504 2.01474
25 -5.9016 1.97006
26 0.0077 0.00000
27 0.1347 0.00000
28 0.4977 0.00000
29 0.6460 0.00000
30 0.9781 0.00000
31 1.0096 0.00000
32 1.1215 0.00000
33 1.5588 0.00000
34 1.5914 0.00000
35 1.6593 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2653 2.00000
2 -24.0242 2.00000
3 -23.6612 2.00000
4 -23.3349 2.00000
5 -14.0606 2.00000
6 -13.4546 2.00000
7 -12.5903 2.00000
8 -11.5605 2.00000
9 -10.4862 2.00000
10 -9.8754 2.00000
11 -9.4512 2.00000
12 -9.3356 2.00000
13 -8.9397 2.00000
14 -8.5793 2.00000
15 -8.5145 2.00000
16 -8.1907 2.00000
17 -7.8155 2.00000
18 -7.5803 2.00000
19 -7.1120 2.00000
20 -6.9072 2.00000
21 -6.8267 2.00000
22 -6.4200 2.00002
23 -6.2762 2.00113
24 -6.1508 2.01462
25 -5.9091 1.98941
26 0.0844 0.00000
27 0.1824 0.00000
28 0.4935 0.00000
29 0.6737 0.00000
30 0.7275 0.00000
31 1.0802 0.00000
32 1.2478 0.00000
33 1.4718 0.00000
34 1.6196 0.00000
35 1.6961 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2652 2.00000
2 -24.0242 2.00000
3 -23.6613 2.00000
4 -23.3349 2.00000
5 -14.0598 2.00000
6 -13.4545 2.00000
7 -12.5923 2.00000
8 -11.5603 2.00000
9 -10.4820 2.00000
10 -9.8743 2.00000
11 -9.4506 2.00000
12 -9.3416 2.00000
13 -8.9384 2.00000
14 -8.5793 2.00000
15 -8.5175 2.00000
16 -8.1912 2.00000
17 -7.8171 2.00000
18 -7.5785 2.00000
19 -7.1114 2.00000
20 -6.9087 2.00000
21 -6.8232 2.00000
22 -6.4243 2.00002
23 -6.2762 2.00113
24 -6.1450 2.01609
25 -5.9052 1.97965
26 0.0454 0.00000
27 0.2169 0.00000
28 0.5819 0.00000
29 0.6418 0.00000
30 0.8359 0.00000
31 1.0705 0.00000
32 1.1891 0.00000
33 1.3435 0.00000
34 1.5116 0.00000
35 1.6018 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2651 2.00000
2 -24.0242 2.00000
3 -23.6612 2.00000
4 -23.3351 2.00000
5 -14.0599 2.00000
6 -13.4544 2.00000
7 -12.5924 2.00000
8 -11.5607 2.00000
9 -10.4824 2.00000
10 -9.8748 2.00000
11 -9.4505 2.00000
12 -9.3403 2.00000
13 -8.9385 2.00000
14 -8.5787 2.00000
15 -8.5183 2.00000
16 -8.1915 2.00000
17 -7.8173 2.00000
18 -7.5790 2.00000
19 -7.1115 2.00000
20 -6.9049 2.00000
21 -6.8231 2.00000
22 -6.4251 2.00002
23 -6.2754 2.00115
24 -6.1500 2.01482
25 -5.9018 1.97065
26 0.0746 0.00000
27 0.1952 0.00000
28 0.4678 0.00000
29 0.6835 0.00000
30 0.8374 0.00000
31 1.0312 0.00000
32 1.2158 0.00000
33 1.4238 0.00000
34 1.5315 0.00000
35 1.6936 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2652 2.00000
2 -24.0242 2.00000
3 -23.6612 2.00000
4 -23.3350 2.00000
5 -14.0605 2.00000
6 -13.4546 2.00000
7 -12.5903 2.00000
8 -11.5605 2.00000
9 -10.4852 2.00000
10 -9.8754 2.00000
11 -9.4521 2.00000
12 -9.3362 2.00000
13 -8.9392 2.00000
14 -8.5792 2.00000
15 -8.5136 2.00000
16 -8.1904 2.00000
17 -7.8160 2.00000
18 -7.5801 2.00000
19 -7.1136 2.00000
20 -6.9082 2.00000
21 -6.8270 2.00000
22 -6.4204 2.00002
23 -6.2770 2.00111
24 -6.1456 2.01593
25 -5.9124 1.99700
26 0.0987 0.00000
27 0.2893 0.00000
28 0.5742 0.00000
29 0.6376 0.00000
30 0.8493 0.00000
31 0.9725 0.00000
32 1.2003 0.00000
33 1.3295 0.00000
34 1.4778 0.00000
35 1.6910 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2649 2.00000
2 -24.0237 2.00000
3 -23.6608 2.00000
4 -23.3346 2.00000
5 -14.0597 2.00000
6 -13.4542 2.00000
7 -12.5921 2.00000
8 -11.5601 2.00000
9 -10.4813 2.00000
10 -9.8744 2.00000
11 -9.4513 2.00000
12 -9.3407 2.00000
13 -8.9376 2.00000
14 -8.5782 2.00000
15 -8.5170 2.00000
16 -8.1909 2.00000
17 -7.8174 2.00000
18 -7.5780 2.00000
19 -7.1126 2.00000
20 -6.9057 2.00000
21 -6.8225 2.00000
22 -6.4250 2.00002
23 -6.2758 2.00114
24 -6.1443 2.01627
25 -5.9049 1.97893
26 0.1000 0.00000
27 0.2641 0.00000
28 0.5628 0.00000
29 0.5946 0.00000
30 0.9350 0.00000
31 1.1249 0.00000
32 1.1893 0.00000
33 1.3422 0.00000
34 1.4853 0.00000
35 1.6818 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
13.672 -16.752 -0.048 -0.021 0.006 0.060 0.027 -0.007
-16.752 20.554 0.061 0.027 -0.007 -0.077 -0.034 0.009
-0.048 0.061 -10.246 0.011 -0.037 12.655 -0.015 0.049
-0.021 0.027 0.011 -10.244 0.060 -0.015 12.654 -0.081
0.006 -0.007 -0.037 0.060 -10.335 0.049 -0.081 12.775
0.060 -0.077 12.655 -0.015 0.049 -15.551 0.020 -0.066
0.027 -0.034 -0.015 12.654 -0.081 0.020 -15.549 0.108
-0.007 0.009 0.049 -0.081 12.775 -0.066 0.108 -15.712
total augmentation occupancy for first ion, spin component: 1
3.005 0.570 0.167 0.073 -0.019 0.068 0.030 -0.008
0.570 0.140 0.156 0.070 -0.019 0.031 0.014 -0.004
0.167 0.156 2.274 -0.023 0.073 0.285 -0.016 0.051
0.073 0.070 -0.023 2.286 -0.119 -0.015 0.286 -0.083
-0.019 -0.019 0.073 -0.119 2.449 0.050 -0.083 0.407
0.068 0.031 0.285 -0.015 0.050 0.040 -0.005 0.014
0.030 0.014 -0.016 0.286 -0.083 -0.005 0.041 -0.023
-0.008 -0.004 0.051 -0.083 0.407 0.014 -0.023 0.076
------------------------ 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 -29.27120 1072.55710 -132.29041 -53.29563 -36.92460 -588.89753
Hartree 731.24232 1463.95136 686.10314 -58.91020 -27.68555 -434.73462
E(xc) -204.39494 -203.42544 -204.49161 0.10575 0.01456 -0.26618
Local -1287.53631 -3080.13670 -1149.82574 121.51338 66.44531 1015.54754
n-local 17.15273 16.08319 15.46601 0.14355 -0.28487 -0.17256
augment 7.56948 6.00879 8.26652 -0.65744 -0.06493 0.23215
Kinetic 755.11975 714.80315 766.31781 -8.34520 -1.36954 7.97253
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5851171 -2.6254905 -2.9212279 0.5542127 0.1303872 -0.3186628
in kB -4.1418160 -4.2065013 -4.6803251 0.8879471 0.2089034 -0.5105542
external PRESSURE = -4.3428808 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
-----------------------------------------------------------------------------------------------
-.358E+02 0.190E+03 0.623E+02 0.381E+02 -.210E+03 -.711E+02 -.240E+01 0.196E+02 0.882E+01 0.692E-04 -.512E-03 0.311E-03
-.543E+02 -.427E+02 0.136E+03 0.473E+02 0.386E+02 -.149E+03 0.699E+01 0.401E+01 0.131E+02 0.554E-03 0.474E-03 0.596E-03
0.182E+02 0.522E+02 -.138E+03 -.485E+01 -.539E+02 0.147E+03 -.134E+02 0.168E+01 -.886E+01 -.181E-03 -.263E-03 0.199E-03
0.103E+03 -.139E+03 0.396E+02 -.126E+03 0.130E+03 -.684E+02 0.222E+02 0.885E+01 0.289E+02 -.296E-03 0.540E-03 0.187E-04
0.116E+03 0.134E+03 -.545E+01 -.119E+03 -.137E+03 0.524E+01 0.266E+01 0.213E+01 0.227E+00 -.387E-03 -.465E-03 0.153E-03
-.165E+03 0.631E+02 0.234E+02 0.169E+03 -.637E+02 -.231E+02 -.356E+01 0.660E+00 -.304E+00 0.777E-03 -.904E-03 0.401E-03
0.848E+02 -.372E+02 -.148E+03 -.864E+02 0.388E+02 0.151E+03 0.167E+01 -.135E+01 -.329E+01 -.188E-03 0.600E-03 -.745E-04
-.279E+02 -.145E+03 0.466E+02 0.276E+02 0.148E+03 -.470E+02 0.461E+00 -.362E+01 0.396E+00 -.732E-04 0.137E-02 0.118E-03
0.113E+02 0.422E+02 -.266E+02 -.114E+02 -.448E+02 0.284E+02 0.136E+00 0.257E+01 -.183E+01 -.426E-04 -.831E-04 0.165E-04
0.447E+02 0.136E+02 0.276E+02 -.471E+02 -.134E+02 -.296E+02 0.245E+01 -.167E+00 0.196E+01 -.543E-04 -.561E-04 0.378E-04
-.334E+02 0.257E+02 0.348E+02 0.350E+02 -.273E+02 -.371E+02 -.152E+01 0.152E+01 0.239E+01 0.857E-04 -.120E-03 -.119E-04
-.430E+02 0.156E+01 -.309E+02 0.448E+02 -.108E+01 0.334E+02 -.183E+01 -.503E+00 -.250E+01 0.921E-04 -.506E-04 0.590E-04
0.485E+02 0.771E+00 -.203E+02 -.516E+02 -.121E+01 0.208E+02 0.314E+01 0.390E+00 -.463E+00 -.337E-04 0.111E-04 0.169E-04
-.119E+02 -.149E+02 -.469E+02 0.134E+02 0.157E+02 0.495E+02 -.157E+01 -.791E+00 -.263E+01 -.250E-06 0.502E-04 0.538E-04
0.285E+02 -.254E+02 0.243E+02 -.316E+02 0.262E+02 -.249E+02 0.307E+01 -.806E+00 0.455E+00 0.266E-04 0.133E-03 0.329E-04
-.244E+02 -.258E+02 0.307E+02 0.262E+02 0.271E+02 -.329E+02 -.179E+01 -.126E+01 0.220E+01 -.836E-05 0.126E-03 0.833E-05
-.249E+02 -.289E+02 -.242E+02 0.259E+02 0.299E+02 0.268E+02 -.100E+01 -.105E+01 -.262E+01 -.297E-04 0.107E-03 -.121E-04
-.450E+02 -.898E+02 -.187E+02 0.509E+02 0.977E+02 0.202E+02 -.524E+01 -.711E+01 -.123E+01 -.231E-03 -.219E-03 -.511E-04
-----------------------------------------------------------------------------------------------
-.104E+02 -.248E+02 -.347E+02 -.284E-13 -.995E-13 0.604E-13 0.104E+02 0.248E+02 0.347E+02 0.794E-04 0.737E-03 0.187E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68280 2.36249 4.75409 -0.044563 0.022023 0.046948
5.44013 4.74722 3.74249 -0.045602 -0.038954 -0.012793
3.32488 3.76239 6.61173 -0.037456 0.019649 0.020842
2.81510 6.36213 6.00422 -0.706567 -0.943336 0.076446
3.29563 2.44321 5.63313 -0.014606 -0.005369 0.015988
5.95848 3.30619 4.31906 -0.024488 0.056035 -0.033782
2.66922 5.16884 7.15322 0.040522 0.191771 -0.224334
5.28398 6.38257 3.80250 0.203230 0.110078 -0.021579
3.22975 1.22681 6.48998 0.004121 0.012610 -0.034503
2.12957 2.52341 4.70480 0.049037 -0.006496 0.025674
6.66530 2.59989 3.22260 0.032017 -0.040606 0.012800
6.82987 3.54401 5.50495 0.015974 -0.024641 0.001254
1.21310 4.97405 7.37266 -0.006320 -0.052321 0.031125
3.40547 5.55111 8.38850 -0.018336 0.009562 0.032951
3.87056 6.76962 3.57616 -0.032130 0.012659 -0.059455
6.14482 6.98313 2.74408 0.025316 0.005862 -0.039143
5.75956 6.90904 5.12692 -0.077923 -0.037149 -0.039590
3.38265 7.10908 6.15950 0.637773 0.708625 0.201152
-----------------------------------------------------------------------------------
total drift: -0.010507 -0.017555 0.002229
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3503222535 eV
energy without entropy= -90.3668608483 energy(sigma->0) = -90.35583512
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.969 0.005 4.213
2 1.232 2.981 0.005 4.218
3 1.234 2.978 0.005 4.216
4 1.243 2.958 0.011 4.212
5 0.671 0.955 0.305 1.931
6 0.671 0.958 0.309 1.938
7 0.673 0.957 0.297 1.927
8 0.687 0.979 0.206 1.872
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
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 0.150 0.001 0.000 0.151
18 0.159 0.006 0.000 0.166
--------------------------------------------------
tot 9.17 15.75 1.14 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): 161.632
User time (sec): 160.776
System time (sec): 0.856
Elapsed time (sec): 161.861
Maximum memory used (kb): 892316.
Average memory used (kb): N/A
Minor page faults: 150155
Major page faults: 0
Voluntary context switches: 2818