./iterations/neb0_image02_iter49_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 22:45:31
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.237 0.475- 5 1.64 6 1.64
2 0.544 0.475 0.374- 6 1.64 8 1.65
3 0.334 0.377 0.660- 5 1.64 7 1.65
4 0.282 0.636 0.601- 18 0.95 7 1.66
5 0.329 0.245 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 1.64
7 0.268 0.517 0.716- 13 1.49 14 1.49 3 1.65 4 1.66
8 0.529 0.639 0.380- 16 1.49 15 1.49 17 1.49 2 1.65
9 0.323 0.123 0.648- 5 1.49
10 0.213 0.253 0.470- 5 1.49
11 0.667 0.259 0.324- 6 1.48
12 0.684 0.353 0.551- 6 1.49
13 0.122 0.499 0.737- 7 1.49
14 0.341 0.552 0.840- 7 1.49
15 0.387 0.677 0.358- 8 1.49
16 0.613 0.699 0.273- 8 1.49
17 0.573 0.690 0.513- 8 1.49
18 0.337 0.712 0.615- 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)
0.467784460 0.236508690 0.475205260
0.544139630 0.474858630 0.374145130
0.334281240 0.376820380 0.660132510
0.281890170 0.636361580 0.601458560
0.329228970 0.244930650 0.562891320
0.595520270 0.330606640 0.432249330
0.267709290 0.516824170 0.715610420
0.529370870 0.638781880 0.380123240
0.322789710 0.123021310 0.647562120
0.213455660 0.252759110 0.469530470
0.667153660 0.258761880 0.323888370
0.683860650 0.353116130 0.550608240
0.121789890 0.498670430 0.737331160
0.340860390 0.552076910 0.840168420
0.386560860 0.676793200 0.358247390
0.613147370 0.699444700 0.273220980
0.573296340 0.689895960 0.513477300
0.337246720 0.712285720 0.615207760
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)
0.46778446 0.23650869 0.47520526
0.54413963 0.47485863 0.37414513
0.33428124 0.37682038 0.66013251
0.28189017 0.63636158 0.60145856
0.32922897 0.24493065 0.56289132
0.59552027 0.33060664 0.43224933
0.26770929 0.51682417 0.71561042
0.52937087 0.63878188 0.38012324
0.32278971 0.12302131 0.64756212
0.21345566 0.25275911 0.46953047
0.66715366 0.25876188 0.32388837
0.68386065 0.35311613 0.55060824
0.12178989 0.49867043 0.73733116
0.34086039 0.55207691 0.84016842
0.38656086 0.67679320 0.35824739
0.61314737 0.69944470 0.27322098
0.57329634 0.68989596 0.51347730
0.33724672 0.71228572 0.61520776
position of ions in cartesian coordinates (Angst):
4.67784460 2.36508690 4.75205260
5.44139630 4.74858630 3.74145130
3.34281240 3.76820380 6.60132510
2.81890170 6.36361580 6.01458560
3.29228970 2.44930650 5.62891320
5.95520270 3.30606640 4.32249330
2.67709290 5.16824170 7.15610420
5.29370870 6.38781880 3.80123240
3.22789710 1.23021310 6.47562120
2.13455660 2.52759110 4.69530470
6.67153660 2.58761880 3.23888370
6.83860650 3.53116130 5.50608240
1.21789890 4.98670430 7.37331160
3.40860390 5.52076910 8.40168420
3.86560860 6.76793200 3.58247390
6.13147370 6.99444700 2.73220980
5.73296340 6.89895960 5.13477300
3.37246720 7.12285720 6.15207760
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1336
Maximum index for augmentation-charges 4062 (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) : 0.3684876E+03 (-0.1429985E+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 = 914.36891670
-Hartree energ DENC = -2707.79351453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94914001
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00597604
eigenvalues EBANDS = -270.75576190
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.48762222 eV
energy without entropy = 368.49359826 energy(sigma->0) = 368.48961424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3637975E+03 (-0.3490152E+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 = 914.36891670
-Hartree energ DENC = -2707.79351453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94914001
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00405956
eigenvalues EBANDS = -634.56334112
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.69007860 eV
energy without entropy = 4.68601904 energy(sigma->0) = 4.68872541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1003629E+03 (-0.1000284E+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 = 914.36891670
-Hartree energ DENC = -2707.79351453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94914001
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01817989
eigenvalues EBANDS = -734.94035720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.67281715 eV
energy without entropy = -95.69099704 energy(sigma->0) = -95.67887711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4526318E+01 (-0.4516025E+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 = 914.36891670
-Hartree energ DENC = -2707.79351453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94914001
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02583702
eigenvalues EBANDS = -739.47433193
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19913475 eV
energy without entropy = -100.22497177 energy(sigma->0) = -100.20774709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8731072E-01 (-0.8726948E-01)
number of electron 49.9999883 magnetization
augmentation part 2.6789017 magnetization
Broyden mixing:
rms(total) = 0.22253E+01 rms(broyden)= 0.22242E+01
rms(prec ) = 0.27369E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 914.36891670
-Hartree energ DENC = -2707.79351453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94914001
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02533730
eigenvalues EBANDS = -739.56114294
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28644547 eV
energy without entropy = -100.31178278 energy(sigma->0) = -100.29489124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8648601E+01 (-0.3104400E+01)
number of electron 49.9999900 magnetization
augmentation part 2.1172820 magnetization
Broyden mixing:
rms(total) = 0.11720E+01 rms(broyden)= 0.11716E+01
rms(prec ) = 0.13061E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1679
1.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 914.36891670
-Hartree energ DENC = -2811.11179969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.70623072
PAW double counting = 3105.09625982 -3043.51898768
entropy T*S EENTRO = 0.02007911
eigenvalues EBANDS = -632.83369424
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.63784407 eV
energy without entropy = -91.65792318 energy(sigma->0) = -91.64453710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8242246E+00 (-0.1846366E+00)
number of electron 49.9999903 magnetization
augmentation part 2.0280631 magnetization
Broyden mixing:
rms(total) = 0.48344E+00 rms(broyden)= 0.48338E+00
rms(prec ) = 0.59140E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2572
1.1433 1.3712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 914.36891670
-Hartree energ DENC = -2837.67415001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.80782402
PAW double counting = 4738.28312046 -4676.82619356
entropy T*S EENTRO = 0.01916246
eigenvalues EBANDS = -607.42745076
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.81361950 eV
energy without entropy = -90.83278195 energy(sigma->0) = -90.82000698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3879612E+00 (-0.5535420E-01)
number of electron 49.9999902 magnetization
augmentation part 2.0512280 magnetization
Broyden mixing:
rms(total) = 0.17035E+00 rms(broyden)= 0.17034E+00
rms(prec ) = 0.23335E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4685
2.2036 1.1009 1.1009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 914.36891670
-Hartree energ DENC = -2852.74609522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.03569330
PAW double counting = 5439.68450248 -5378.23098052
entropy T*S EENTRO = 0.01789248
eigenvalues EBANDS = -593.19073875
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42565833 eV
energy without entropy = -90.44355082 energy(sigma->0) = -90.43162249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9266125E-01 (-0.1420580E-01)
number of electron 49.9999902 magnetization
augmentation part 2.0546262 magnetization
Broyden mixing:
rms(total) = 0.43457E-01 rms(broyden)= 0.43434E-01
rms(prec ) = 0.87730E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5090
2.3632 1.1063 1.1063 1.4602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 914.36891670
-Hartree energ DENC = -2869.21305116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.08516561
PAW double counting = 5750.60131036 -5689.20515123
entropy T*S EENTRO = 0.01763054
eigenvalues EBANDS = -577.62296909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33299708 eV
energy without entropy = -90.35062762 energy(sigma->0) = -90.33887392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.6733286E-02 (-0.4611135E-02)
number of electron 49.9999902 magnetization
augmentation part 2.0439700 magnetization
Broyden mixing:
rms(total) = 0.31818E-01 rms(broyden)= 0.31805E-01
rms(prec ) = 0.55296E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5507
2.2967 2.2967 0.9171 1.1216 1.1216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 914.36891670
-Hartree energ DENC = -2878.10331963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45183945
PAW double counting = 5782.27536727 -5720.89279302
entropy T*S EENTRO = 0.01730089
eigenvalues EBANDS = -569.07872664
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32626379 eV
energy without entropy = -90.34356468 energy(sigma->0) = -90.33203075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3791223E-02 (-0.7314734E-03)
number of electron 49.9999902 magnetization
augmentation part 2.0463305 magnetization
Broyden mixing:
rms(total) = 0.14228E-01 rms(broyden)= 0.14226E-01
rms(prec ) = 0.33105E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5562
2.7015 1.9466 1.0290 1.1971 1.2316 1.2316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 914.36891670
-Hartree energ DENC = -2879.45472304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41203776
PAW double counting = 5729.58834237 -5668.17210144
entropy T*S EENTRO = 0.01720254
eigenvalues EBANDS = -567.72488110
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33005501 eV
energy without entropy = -90.34725755 energy(sigma->0) = -90.33578919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3341670E-02 (-0.6521576E-03)
number of electron 49.9999902 magnetization
augmentation part 2.0499846 magnetization
Broyden mixing:
rms(total) = 0.12610E-01 rms(broyden)= 0.12601E-01
rms(prec ) = 0.23096E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5339
2.7413 2.5471 0.9489 1.1397 1.1397 1.1103 1.1103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 914.36891670
-Hartree energ DENC = -2882.00371566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48714665
PAW double counting = 5729.37287825 -5667.94447488
entropy T*S EENTRO = 0.01723738
eigenvalues EBANDS = -565.26653631
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33339668 eV
energy without entropy = -90.35063407 energy(sigma->0) = -90.33914248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.2779362E-02 (-0.1276753E-03)
number of electron 49.9999902 magnetization
augmentation part 2.0491977 magnetization
Broyden mixing:
rms(total) = 0.76070E-02 rms(broyden)= 0.76061E-02
rms(prec ) = 0.14961E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6859
3.5164 2.5180 2.1380 0.9335 1.0939 1.0939 1.0968 1.0968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 914.36891670
-Hartree energ DENC = -2882.79412752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46704785
PAW double counting = 5709.74062214 -5648.30767758
entropy T*S EENTRO = 0.01711681
eigenvalues EBANDS = -564.46322564
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33617605 eV
energy without entropy = -90.35329286 energy(sigma->0) = -90.34188165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3188372E-02 (-0.1343399E-03)
number of electron 49.9999902 magnetization
augmentation part 2.0478977 magnetization
Broyden mixing:
rms(total) = 0.54796E-02 rms(broyden)= 0.54768E-02
rms(prec ) = 0.89556E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7212
4.3958 2.4351 2.4351 1.0152 1.0152 1.1399 1.1399 1.0352 0.8790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 914.36891670
-Hartree energ DENC = -2884.32585148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50511806
PAW double counting = 5721.37909323 -5659.94648594
entropy T*S EENTRO = 0.01698943
eigenvalues EBANDS = -562.97229560
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33936442 eV
energy without entropy = -90.35635385 energy(sigma->0) = -90.34502756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.2356634E-02 (-0.3817415E-04)
number of electron 49.9999902 magnetization
augmentation part 2.0470401 magnetization
Broyden mixing:
rms(total) = 0.39260E-02 rms(broyden)= 0.39248E-02
rms(prec ) = 0.60062E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7839
5.2201 2.6918 2.2648 1.4500 1.0860 1.0860 1.0945 1.0945 0.9256 0.9256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 914.36891670
-Hartree energ DENC = -2884.80145194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51635294
PAW double counting = 5725.62296024 -5664.19339595
entropy T*S EENTRO = 0.01699771
eigenvalues EBANDS = -562.50725195
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34172105 eV
energy without entropy = -90.35871876 energy(sigma->0) = -90.34738695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1408916E-02 (-0.6006978E-04)
number of electron 49.9999902 magnetization
augmentation part 2.0487015 magnetization
Broyden mixing:
rms(total) = 0.33792E-02 rms(broyden)= 0.33760E-02
rms(prec ) = 0.47382E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8745
5.8554 2.9394 2.6020 1.8235 1.0452 1.0452 1.1571 1.1571 1.1938 0.9172
0.8838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 914.36891670
-Hartree energ DENC = -2884.70696651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50073881
PAW double counting = 5719.69985905 -5658.26656554
entropy T*S EENTRO = 0.01702154
eigenvalues EBANDS = -562.59128521
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34312997 eV
energy without entropy = -90.36015151 energy(sigma->0) = -90.34880381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.8573193E-03 (-0.1823914E-04)
number of electron 49.9999902 magnetization
augmentation part 2.0485707 magnetization
Broyden mixing:
rms(total) = 0.17572E-02 rms(broyden)= 0.17565E-02
rms(prec ) = 0.23199E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8088
6.2324 2.9295 2.4874 1.9695 1.0132 1.0132 1.1328 1.1328 1.0077 1.0077
0.9423 0.8368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 914.36891670
-Hartree energ DENC = -2884.79853995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50200225
PAW double counting = 5722.45359168 -5661.02100657
entropy T*S EENTRO = 0.01698885
eigenvalues EBANDS = -562.50109144
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34398729 eV
energy without entropy = -90.36097614 energy(sigma->0) = -90.34965024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1035491E-03 (-0.3176567E-05)
number of electron 49.9999902 magnetization
augmentation part 2.0484311 magnetization
Broyden mixing:
rms(total) = 0.10511E-02 rms(broyden)= 0.10509E-02
rms(prec ) = 0.14966E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8695
6.5517 3.1553 2.4423 2.4423 1.4566 1.1429 1.1429 1.0941 1.0941 0.9005
0.9005 0.9902 0.9902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 914.36891670
-Hartree energ DENC = -2884.78289936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50118687
PAW double counting = 5722.37622357 -5660.94363522
entropy T*S EENTRO = 0.01698930
eigenvalues EBANDS = -562.51602389
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34409084 eV
energy without entropy = -90.36108014 energy(sigma->0) = -90.34975394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 561
total energy-change (2. order) :-0.2649079E-03 (-0.4061274E-05)
number of electron 49.9999902 magnetization
augmentation part 2.0482193 magnetization
Broyden mixing:
rms(total) = 0.42471E-03 rms(broyden)= 0.42399E-03
rms(prec ) = 0.63368E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9209
7.3506 4.0007 2.6309 2.2678 1.6263 0.9912 0.9912 1.0967 1.0967 1.0767
1.0767 0.9566 0.8650 0.8650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 914.36891670
-Hartree energ DENC = -2884.77397926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50060199
PAW double counting = 5723.32233171 -5661.88982757
entropy T*S EENTRO = 0.01697764
eigenvalues EBANDS = -562.52452815
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34435574 eV
energy without entropy = -90.36133338 energy(sigma->0) = -90.35001496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5173269E-04 (-0.4207476E-06)
number of electron 49.9999902 magnetization
augmentation part 2.0481629 magnetization
Broyden mixing:
rms(total) = 0.41367E-03 rms(broyden)= 0.41359E-03
rms(prec ) = 0.55804E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9398
7.4935 4.0707 2.6116 2.2214 2.0480 1.0283 1.0283 1.1959 1.1959 1.1964
1.1964 0.9858 0.9858 0.9197 0.9197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 914.36891670
-Hartree energ DENC = -2884.76978660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50059359
PAW double counting = 5723.50519890 -5662.07278886
entropy T*S EENTRO = 0.01698064
eigenvalues EBANDS = -562.52867304
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34440748 eV
energy without entropy = -90.36138812 energy(sigma->0) = -90.35006769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.5603763E-04 (-0.7518781E-06)
number of electron 49.9999902 magnetization
augmentation part 2.0481458 magnetization
Broyden mixing:
rms(total) = 0.18189E-03 rms(broyden)= 0.18171E-03
rms(prec ) = 0.24126E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9989
7.7742 4.7105 2.7440 2.7440 1.8961 1.8432 1.0137 1.0137 1.1460 1.1460
1.1334 1.1334 0.9158 0.9158 0.9260 0.9260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 914.36891670
-Hartree energ DENC = -2884.75933526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50036741
PAW double counting = 5722.93500520 -5661.50254880
entropy T*S EENTRO = 0.01698669
eigenvalues EBANDS = -562.53900665
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34446351 eV
energy without entropy = -90.36145021 energy(sigma->0) = -90.35012574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1668899E-04 (-0.4345914E-06)
number of electron 49.9999902 magnetization
augmentation part 2.0482226 magnetization
Broyden mixing:
rms(total) = 0.25511E-03 rms(broyden)= 0.25499E-03
rms(prec ) = 0.31980E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9441
7.8014 4.8168 2.7996 2.7996 2.0697 1.7076 1.0479 1.0479 1.1042 1.1042
1.0917 1.0917 0.9433 0.9433 0.9093 0.9093 0.8614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 914.36891670
-Hartree energ DENC = -2884.74589994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49966542
PAW double counting = 5722.59920396 -5661.16664234
entropy T*S EENTRO = 0.01698396
eigenvalues EBANDS = -562.55185915
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34448020 eV
energy without entropy = -90.36146416 energy(sigma->0) = -90.35014152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1419396E-05 (-0.5630182E-07)
number of electron 49.9999902 magnetization
augmentation part 2.0482226 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 914.36891670
-Hartree energ DENC = -2884.75007973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49989665
PAW double counting = 5722.69302409 -5661.26053909
entropy T*S EENTRO = 0.01698276
eigenvalues EBANDS = -562.54783420
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34448162 eV
energy without entropy = -90.36146438 energy(sigma->0) = -90.35014254
--------------------------------------------------------------------------------------------------------
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 -79.6337 2 -79.6187 3 -79.7093 4 -79.6538 5 -93.1169
6 -93.0481 7 -93.0627 8 -92.6801 9 -39.6862 10 -39.6658
11 -39.5837 12 -39.5712 13 -39.6284 14 -39.7183 15 -39.5098
16 -39.6220 17 -39.7308 18 -44.2743
E-fermi : -5.7421 XC(G=0): -2.6437 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2736 2.00000
2 -24.0228 2.00000
3 -23.6544 2.00000
4 -23.3248 2.00000
5 -14.0592 2.00000
6 -13.4583 2.00000
7 -12.6136 2.00000
8 -11.5678 2.00000
9 -10.4868 2.00000
10 -9.8755 2.00000
11 -9.4481 2.00000
12 -9.3326 2.00000
13 -8.9290 2.00000
14 -8.5624 2.00000
15 -8.5154 2.00000
16 -8.1696 2.00000
17 -7.8249 2.00000
18 -7.5671 2.00000
19 -7.1122 2.00000
20 -6.8953 2.00000
21 -6.8400 2.00000
22 -6.4285 2.00001
23 -6.2538 2.00177
24 -6.1435 2.01563
25 -5.9037 1.98415
26 0.0128 0.00000
27 0.0887 0.00000
28 0.5920 0.00000
29 0.6378 0.00000
30 0.7195 0.00000
31 1.1827 0.00000
32 1.3702 0.00000
33 1.5326 0.00000
34 1.5952 0.00000
35 1.7914 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2742 2.00000
2 -24.0233 2.00000
3 -23.6548 2.00000
4 -23.3253 2.00000
5 -14.0594 2.00000
6 -13.4586 2.00000
7 -12.6141 2.00000
8 -11.5684 2.00000
9 -10.4862 2.00000
10 -9.8759 2.00000
11 -9.4494 2.00000
12 -9.3339 2.00000
13 -8.9290 2.00000
14 -8.5629 2.00000
15 -8.5149 2.00000
16 -8.1698 2.00000
17 -7.8259 2.00000
18 -7.5675 2.00000
19 -7.1145 2.00000
20 -6.8966 2.00000
21 -6.8413 2.00000
22 -6.4298 2.00001
23 -6.2556 2.00170
24 -6.1387 2.01687
25 -5.9079 1.99422
26 0.0642 0.00000
27 0.2047 0.00000
28 0.5307 0.00000
29 0.7031 0.00000
30 0.7246 0.00000
31 0.9675 0.00000
32 1.3134 0.00000
33 1.4590 0.00000
34 1.6509 0.00000
35 1.7473 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2743 2.00000
2 -24.0233 2.00000
3 -23.6548 2.00000
4 -23.3253 2.00000
5 -14.0587 2.00000
6 -13.4584 2.00000
7 -12.6162 2.00000
8 -11.5685 2.00000
9 -10.4833 2.00000
10 -9.8752 2.00000
11 -9.4480 2.00000
12 -9.3377 2.00000
13 -8.9284 2.00000
14 -8.5625 2.00000
15 -8.5194 2.00000
16 -8.1709 2.00000
17 -7.8274 2.00000
18 -7.5663 2.00000
19 -7.1129 2.00000
20 -6.8928 2.00000
21 -6.8378 2.00000
22 -6.4347 2.00001
23 -6.2530 2.00181
24 -6.1435 2.01563
25 -5.8979 1.96887
26 -0.0013 0.00000
27 0.1333 0.00000
28 0.4923 0.00000
29 0.6588 0.00000
30 0.9803 0.00000
31 1.0169 0.00000
32 1.1188 0.00000
33 1.5551 0.00000
34 1.6068 0.00000
35 1.6563 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2743 2.00000
2 -24.0233 2.00000
3 -23.6548 2.00000
4 -23.3252 2.00000
5 -14.0595 2.00000
6 -13.4584 2.00000
7 -12.6141 2.00000
8 -11.5686 2.00000
9 -10.4867 2.00000
10 -9.8763 2.00000
11 -9.4495 2.00000
12 -9.3325 2.00000
13 -8.9292 2.00000
14 -8.5622 2.00000
15 -8.5157 2.00000
16 -8.1701 2.00000
17 -7.8261 2.00000
18 -7.5679 2.00000
19 -7.1146 2.00000
20 -6.8930 2.00000
21 -6.8412 2.00000
22 -6.4300 2.00001
23 -6.2549 2.00173
24 -6.1441 2.01547
25 -5.9049 1.98721
26 0.0719 0.00000
27 0.1908 0.00000
28 0.4872 0.00000
29 0.6851 0.00000
30 0.7297 0.00000
31 1.0705 0.00000
32 1.2652 0.00000
33 1.4556 0.00000
34 1.6412 0.00000
35 1.6964 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2741 2.00000
2 -24.0234 2.00000
3 -23.6548 2.00000
4 -23.3252 2.00000
5 -14.0587 2.00000
6 -13.4584 2.00000
7 -12.6162 2.00000
8 -11.5683 2.00000
9 -10.4824 2.00000
10 -9.8752 2.00000
11 -9.4489 2.00000
12 -9.3386 2.00000
13 -8.9278 2.00000
14 -8.5623 2.00000
15 -8.5186 2.00000
16 -8.1705 2.00000
17 -7.8279 2.00000
18 -7.5660 2.00000
19 -7.1140 2.00000
20 -6.8938 2.00000
21 -6.8383 2.00000
22 -6.4351 2.00001
23 -6.2543 2.00176
24 -6.1377 2.01714
25 -5.9016 1.97876
26 0.0327 0.00000
27 0.2189 0.00000
28 0.5928 0.00000
29 0.6341 0.00000
30 0.8380 0.00000
31 1.0827 0.00000
32 1.1930 0.00000
33 1.3372 0.00000
34 1.5291 0.00000
35 1.6236 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2740 2.00000
2 -24.0233 2.00000
3 -23.6548 2.00000
4 -23.3254 2.00000
5 -14.0587 2.00000
6 -13.4582 2.00000
7 -12.6163 2.00000
8 -11.5687 2.00000
9 -10.4829 2.00000
10 -9.8757 2.00000
11 -9.4490 2.00000
12 -9.3372 2.00000
13 -8.9279 2.00000
14 -8.5616 2.00000
15 -8.5194 2.00000
16 -8.1708 2.00000
17 -7.8280 2.00000
18 -7.5665 2.00000
19 -7.1141 2.00000
20 -6.8900 2.00000
21 -6.8383 2.00000
22 -6.4355 2.00001
23 -6.2536 2.00178
24 -6.1432 2.01570
25 -5.8980 1.96914
26 0.0654 0.00000
27 0.1923 0.00000
28 0.4637 0.00000
29 0.6982 0.00000
30 0.8422 0.00000
31 1.0348 0.00000
32 1.1968 0.00000
33 1.4558 0.00000
34 1.5190 0.00000
35 1.6952 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2742 2.00000
2 -24.0233 2.00000
3 -23.6547 2.00000
4 -23.3253 2.00000
5 -14.0595 2.00000
6 -13.4585 2.00000
7 -12.6142 2.00000
8 -11.5685 2.00000
9 -10.4857 2.00000
10 -9.8762 2.00000
11 -9.4504 2.00000
12 -9.3332 2.00000
13 -8.9286 2.00000
14 -8.5621 2.00000
15 -8.5147 2.00000
16 -8.1698 2.00000
17 -7.8266 2.00000
18 -7.5677 2.00000
19 -7.1162 2.00000
20 -6.8939 2.00000
21 -6.8415 2.00000
22 -6.4306 2.00001
23 -6.2560 2.00169
24 -6.1385 2.01692
25 -5.9083 1.99510
26 0.0858 0.00000
27 0.2981 0.00000
28 0.5866 0.00000
29 0.6289 0.00000
30 0.8501 0.00000
31 0.9735 0.00000
32 1.2032 0.00000
33 1.3340 0.00000
34 1.4933 0.00000
35 1.6761 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2739 2.00000
2 -24.0228 2.00000
3 -23.6543 2.00000
4 -23.3250 2.00000
5 -14.0585 2.00000
6 -13.4581 2.00000
7 -12.6160 2.00000
8 -11.5681 2.00000
9 -10.4817 2.00000
10 -9.8753 2.00000
11 -9.4496 2.00000
12 -9.3377 2.00000
13 -8.9270 2.00000
14 -8.5611 2.00000
15 -8.5180 2.00000
16 -8.1702 2.00000
17 -7.8281 2.00000
18 -7.5655 2.00000
19 -7.1152 2.00000
20 -6.8907 2.00000
21 -6.8376 2.00000
22 -6.4356 2.00001
23 -6.2542 2.00176
24 -6.1372 2.01730
25 -5.9012 1.97779
26 0.0861 0.00000
27 0.2664 0.00000
28 0.5596 0.00000
29 0.6052 0.00000
30 0.9399 0.00000
31 1.1277 0.00000
32 1.1915 0.00000
33 1.3453 0.00000
34 1.5000 0.00000
35 1.6512 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
13.669 -16.748 -0.048 -0.022 0.006 0.060 0.027 -0.007
-16.748 20.550 0.061 0.028 -0.007 -0.077 -0.035 0.009
-0.048 0.061 -10.242 0.011 -0.037 12.650 -0.015 0.049
-0.022 0.028 0.011 -10.240 0.060 -0.015 12.648 -0.080
0.006 -0.007 -0.037 0.060 -10.332 0.049 -0.080 12.771
0.060 -0.077 12.650 -0.015 0.049 -15.544 0.020 -0.066
0.027 -0.035 -0.015 12.648 -0.080 0.020 -15.541 0.108
-0.007 0.009 0.049 -0.080 12.771 -0.066 0.108 -15.706
total augmentation occupancy for first ion, spin component: 1
3.009 0.572 0.168 0.075 -0.019 0.068 0.030 -0.008
0.572 0.141 0.156 0.070 -0.018 0.031 0.014 -0.003
0.168 0.156 2.276 -0.022 0.072 0.285 -0.015 0.051
0.075 0.070 -0.022 2.288 -0.121 -0.015 0.286 -0.083
-0.019 -0.018 0.072 -0.121 2.453 0.051 -0.083 0.408
0.068 0.031 0.285 -0.015 0.051 0.040 -0.005 0.014
0.030 0.014 -0.015 0.286 -0.083 -0.005 0.041 -0.023
-0.008 -0.003 0.051 -0.083 0.408 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 -31.55558 1075.12279 -129.20038 -52.53643 -35.66791 -590.12398
Hartree 730.33636 1465.64342 688.78349 -59.52207 -25.68848 -435.31282
E(xc) -204.41431 -203.44231 -204.53124 0.10059 0.01380 -0.26790
Local -1284.76058 -3083.91447 -1155.64257 121.63111 62.91936 1017.11812
n-local 16.94655 16.01007 15.71713 0.18983 -0.41855 -0.17943
augment 7.60900 5.98926 8.27103 -0.67118 -0.03400 0.23465
Kinetic 755.73217 714.39651 766.44422 -8.35062 -0.87517 8.10651
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5733468 -2.6616715 -2.6252689 0.8412125 0.2490594 -0.4248483
in kB -4.1229580 -4.2644697 -4.2061464 1.3477716 0.3990373 -0.6806823
external PRESSURE = -4.1978580 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
-----------------------------------------------------------------------------------------------
-.357E+02 0.191E+03 0.635E+02 0.380E+02 -.211E+03 -.724E+02 -.231E+01 0.197E+02 0.886E+01 0.953E-04 -.711E-03 0.203E-03
-.550E+02 -.429E+02 0.136E+03 0.477E+02 0.389E+02 -.149E+03 0.730E+01 0.397E+01 0.131E+02 0.470E-03 0.369E-03 0.329E-03
0.169E+02 0.507E+02 -.138E+03 -.284E+01 -.518E+02 0.147E+03 -.142E+02 0.123E+01 -.860E+01 -.201E-03 -.283E-03 0.209E-03
0.102E+03 -.140E+03 0.378E+02 -.125E+03 0.129E+03 -.661E+02 0.219E+02 0.937E+01 0.283E+02 -.489E-03 0.569E-03 -.225E-03
0.119E+03 0.135E+03 -.572E+01 -.121E+03 -.137E+03 0.541E+01 0.248E+01 0.208E+01 0.276E+00 -.336E-03 -.666E-03 -.339E-04
-.165E+03 0.623E+02 0.232E+02 0.169E+03 -.632E+02 -.230E+02 -.356E+01 0.927E+00 -.312E+00 0.621E-03 -.671E-03 0.276E-03
0.848E+02 -.357E+02 -.149E+03 -.865E+02 0.373E+02 0.152E+03 0.170E+01 -.148E+01 -.338E+01 -.275E-03 0.906E-03 -.129E-03
-.295E+02 -.144E+03 0.471E+02 0.288E+02 0.148E+03 -.473E+02 0.409E+00 -.371E+01 0.924E-01 -.428E-04 0.104E-02 0.104E-03
0.114E+02 0.424E+02 -.265E+02 -.116E+02 -.451E+02 0.283E+02 0.128E+00 0.260E+01 -.182E+01 -.417E-04 -.108E-03 0.194E-04
0.448E+02 0.135E+02 0.278E+02 -.473E+02 -.134E+02 -.298E+02 0.245E+01 -.160E+00 0.200E+01 -.692E-04 -.629E-04 0.183E-04
-.337E+02 0.259E+02 0.344E+02 0.352E+02 -.275E+02 -.367E+02 -.154E+01 0.155E+01 0.234E+01 0.829E-04 -.114E-03 -.160E-04
-.431E+02 0.186E+01 -.307E+02 0.449E+02 -.140E+01 0.331E+02 -.185E+01 -.463E+00 -.247E+01 0.101E-03 -.492E-04 0.596E-04
0.485E+02 0.636E+00 -.203E+02 -.516E+02 -.109E+01 0.208E+02 0.313E+01 0.347E+00 -.459E+00 -.598E-04 0.182E-04 0.127E-04
-.117E+02 -.142E+02 -.471E+02 0.133E+02 0.150E+02 0.498E+02 -.156E+01 -.722E+00 -.266E+01 0.113E-04 0.624E-04 0.805E-04
0.285E+02 -.252E+02 0.242E+02 -.314E+02 0.259E+02 -.247E+02 0.302E+01 -.763E+00 0.421E+00 0.111E-04 0.132E-03 0.382E-04
-.239E+02 -.258E+02 0.309E+02 0.258E+02 0.271E+02 -.332E+02 -.175E+01 -.128E+01 0.226E+01 -.279E-05 0.120E-03 0.280E-05
-.246E+02 -.289E+02 -.245E+02 0.255E+02 0.300E+02 0.273E+02 -.925E+00 -.104E+01 -.271E+01 -.256E-04 0.113E-03 -.433E-05
-.437E+02 -.910E+02 -.172E+02 0.495E+02 0.990E+02 0.185E+02 -.513E+01 -.727E+01 -.107E+01 -.321E-03 -.329E-03 -.800E-04
-----------------------------------------------------------------------------------------------
-.962E+01 -.249E+02 -.342E+02 0.284E-13 0.000E+00 -.604E-13 0.962E+01 0.249E+02 0.342E+02 -.472E-03 0.332E-03 0.862E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67784 2.36509 4.75205 0.018269 0.003589 -0.005848
5.44140 4.74859 3.74145 0.026442 -0.013194 -0.009442
3.34281 3.76820 6.60133 -0.147387 0.126062 0.107568
2.81890 6.36362 6.01459 -0.716824 -0.938890 0.044975
3.29229 2.44931 5.62891 0.035289 -0.033888 -0.032725
5.95520 3.30607 4.32249 0.073379 0.053798 -0.037108
2.67709 5.16824 7.15610 0.049423 0.121516 -0.202023
5.29371 6.38782 3.80123 -0.216873 -0.025731 -0.080194
3.22790 1.23021 6.47562 -0.022325 -0.028521 0.026325
2.13456 2.52759 4.69530 -0.018370 0.016896 0.016125
6.67154 2.58762 3.23888 0.002559 -0.008762 -0.014622
6.83861 3.53116 5.50608 -0.050087 0.006439 -0.018713
1.21790 4.98670 7.37331 0.012834 -0.102574 0.020584
3.40860 5.52077 8.40168 -0.003182 0.051910 0.031374
3.86561 6.76793 3.58247 0.139946 -0.019392 -0.060616
6.13147 6.99445 2.73221 0.101507 0.015802 -0.023674
5.73296 6.89896 5.13477 0.052175 0.033326 0.027809
3.37247 7.12286 6.15208 0.663227 0.741616 0.210207
-----------------------------------------------------------------------------------
total drift: -0.005491 -0.016909 0.006728
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3444816222 eV
energy without entropy= -90.3614643812 energy(sigma->0) = -90.35014254
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.971 0.005 4.214
2 1.232 2.979 0.005 4.215
3 1.235 2.977 0.005 4.216
4 1.242 2.962 0.011 4.215
5 0.672 0.960 0.308 1.940
6 0.671 0.957 0.309 1.937
7 0.672 0.957 0.297 1.926
8 0.687 0.977 0.205 1.869
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.160 0.006 0.000 0.166
--------------------------------------------------
tot 9.17 15.75 1.14 26.07
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.561
User time (sec): 159.205
System time (sec): 1.356
Elapsed time (sec): 160.791
Maximum memory used (kb): 894752.
Average memory used (kb): N/A
Minor page faults: 176513
Major page faults: 0
Voluntary context switches: 5361