./iterations/neb0_image04_iter224_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 06:57:03
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.465 0.259 0.489- 6 1.63 5 1.64
2 0.552 0.504 0.423- 6 1.63 8 1.64
3 0.289 0.348 0.677- 7 1.64 5 1.65
4 0.258 0.582 0.558- 18 0.97 7 1.65
5 0.326 0.229 0.569- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.595 0.349 0.446- 11 1.47 12 1.48 2 1.63 1 1.63
7 0.246 0.504 0.703- 14 1.50 13 1.50 3 1.64 4 1.65
8 0.574 0.665 0.400- 15 1.49 16 1.49 17 1.50 2 1.64
9 0.343 0.103 0.647- 5 1.49
10 0.217 0.215 0.468- 5 1.49
11 0.647 0.291 0.321- 6 1.47
12 0.698 0.344 0.552- 6 1.48
13 0.105 0.515 0.753- 7 1.50
14 0.345 0.558 0.802- 7 1.50
15 0.446 0.734 0.429- 8 1.49
16 0.614 0.691 0.259- 8 1.49
17 0.684 0.715 0.488- 8 1.50
18 0.207 0.664 0.546- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.465127170 0.259277140 0.488983540
0.551867140 0.504058250 0.423178460
0.288675920 0.347912350 0.677005540
0.257783610 0.581987140 0.557793110
0.325689370 0.229169460 0.569271220
0.594601070 0.348803830 0.446225190
0.246121870 0.504347720 0.703457370
0.574256170 0.664936170 0.400255510
0.342780030 0.103216740 0.646990910
0.217020580 0.215407240 0.467743700
0.646964100 0.291316310 0.320927440
0.697840450 0.344081770 0.552195410
0.104826260 0.514581060 0.752621040
0.344762570 0.558305570 0.802005210
0.446088480 0.734314090 0.428805820
0.614414650 0.691325760 0.258812720
0.684173630 0.715181540 0.488417870
0.207092910 0.664295690 0.546368120
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)
0.46512717 0.25927714 0.48898354
0.55186714 0.50405825 0.42317846
0.28867592 0.34791235 0.67700554
0.25778361 0.58198714 0.55779311
0.32568937 0.22916946 0.56927122
0.59460107 0.34880383 0.44622519
0.24612187 0.50434772 0.70345737
0.57425617 0.66493617 0.40025551
0.34278003 0.10321674 0.64699091
0.21702058 0.21540724 0.46774370
0.64696410 0.29131631 0.32092744
0.69784045 0.34408177 0.55219541
0.10482626 0.51458106 0.75262104
0.34476257 0.55830557 0.80200521
0.44608848 0.73431409 0.42880582
0.61441465 0.69132576 0.25881272
0.68417363 0.71518154 0.48841787
0.20709291 0.66429569 0.54636812
position of ions in cartesian coordinates (Angst):
4.65127170 2.59277140 4.88983540
5.51867140 5.04058250 4.23178460
2.88675920 3.47912350 6.77005540
2.57783610 5.81987140 5.57793110
3.25689370 2.29169460 5.69271220
5.94601070 3.48803830 4.46225190
2.46121870 5.04347720 7.03457370
5.74256170 6.64936170 4.00255510
3.42780030 1.03216740 6.46990910
2.17020580 2.15407240 4.67743700
6.46964100 2.91316310 3.20927440
6.97840450 3.44081770 5.52195410
1.04826260 5.14581060 7.52621040
3.44762570 5.58305570 8.02005210
4.46088480 7.34314090 4.28805820
6.14414650 6.91325760 2.58812720
6.84173630 7.15181540 4.88417870
2.07092910 6.64295690 5.46368120
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 4060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3681676E+03 (-0.1429330E+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 = 902.56020357
-Hartree energ DENC = -2696.01025598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84897884
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00161809
eigenvalues EBANDS = -270.95454396
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.16758238 eV
energy without entropy = 368.16920047 energy(sigma->0) = 368.16812174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3665961E+03 (-0.3549799E+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 = 902.56020357
-Hartree energ DENC = -2696.01025598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84897884
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00323039
eigenvalues EBANDS = -637.55546142
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.57151339 eV
energy without entropy = 1.56828301 energy(sigma->0) = 1.57043660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.9759286E+02 (-0.9730474E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.56020357
-Hartree energ DENC = -2696.01025598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84897884
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02705735
eigenvalues EBANDS = -735.17215247
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.02135068 eV
energy without entropy = -96.04840804 energy(sigma->0) = -96.03036980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4280222E+01 (-0.4270927E+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 = 902.56020357
-Hartree energ DENC = -2696.01025598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84897884
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02982814
eigenvalues EBANDS = -739.45514569
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30157312 eV
energy without entropy = -100.33140126 energy(sigma->0) = -100.31151583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8354727E-01 (-0.8351092E-01)
number of electron 50.0000003 magnetization
augmentation part 2.6829056 magnetization
Broyden mixing:
rms(total) = 0.22362E+01 rms(broyden)= 0.22351E+01
rms(prec ) = 0.27495E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.56020357
-Hartree energ DENC = -2696.01025598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84897884
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02975938
eigenvalues EBANDS = -739.53862420
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.38512038 eV
energy without entropy = -100.41487977 energy(sigma->0) = -100.39504018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) : 0.8709209E+01 (-0.3117437E+01)
number of electron 49.9999998 magnetization
augmentation part 2.1185578 magnetization
Broyden mixing:
rms(total) = 0.11722E+01 rms(broyden)= 0.11718E+01
rms(prec ) = 0.13105E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1706
1.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.56020357
-Hartree energ DENC = -2800.26457983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.61240643
PAW double counting = 3120.18658657 -3058.62077171
entropy T*S EENTRO = 0.02619201
eigenvalues EBANDS = -631.81109967
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67591143 eV
energy without entropy = -91.70210344 energy(sigma->0) = -91.68464210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8642915E+00 (-0.1786362E+00)
number of electron 49.9999997 magnetization
augmentation part 2.0356408 magnetization
Broyden mixing:
rms(total) = 0.48440E+00 rms(broyden)= 0.48431E+00
rms(prec ) = 0.59587E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2645
1.1181 1.4109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.56020357
-Hartree energ DENC = -2827.03085393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72203394
PAW double counting = 4755.89461131 -4694.44965828
entropy T*S EENTRO = 0.02590050
eigenvalues EBANDS = -606.16900826
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.81161994 eV
energy without entropy = -90.83752044 energy(sigma->0) = -90.82025344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4137428E+00 (-0.5500560E-01)
number of electron 49.9999997 magnetization
augmentation part 2.0544408 magnetization
Broyden mixing:
rms(total) = 0.17568E+00 rms(broyden)= 0.17565E+00
rms(prec ) = 0.24208E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4303
2.1401 1.0754 1.0754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.56020357
-Hartree energ DENC = -2843.20280980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.00977465
PAW double counting = 5486.89987864 -5425.46933551
entropy T*S EENTRO = 0.02470599
eigenvalues EBANDS = -590.85544589
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39787716 eV
energy without entropy = -90.42258315 energy(sigma->0) = -90.40611249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9155607E-01 (-0.1584908E-01)
number of electron 49.9999998 magnetization
augmentation part 2.0628931 magnetization
Broyden mixing:
rms(total) = 0.54257E-01 rms(broyden)= 0.54198E-01
rms(prec ) = 0.10514E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3473
2.2571 1.1356 1.1356 0.8609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.56020357
-Hartree energ DENC = -2858.09595378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95545496
PAW double counting = 5805.84618333 -5744.46580049
entropy T*S EENTRO = 0.02628404
eigenvalues EBANDS = -576.76784392
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30632109 eV
energy without entropy = -90.33260513 energy(sigma->0) = -90.31508243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1261831E-01 (-0.3481945E-02)
number of electron 49.9999998 magnetization
augmentation part 2.0544848 magnetization
Broyden mixing:
rms(total) = 0.34198E-01 rms(broyden)= 0.34187E-01
rms(prec ) = 0.70025E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3794
2.1614 1.8455 1.0541 1.0541 0.7819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.56020357
-Hartree energ DENC = -2864.47799596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24858234
PAW double counting = 5844.76634344 -5783.40474199
entropy T*S EENTRO = 0.02485386
eigenvalues EBANDS = -570.64609923
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29370278 eV
energy without entropy = -90.31855663 energy(sigma->0) = -90.30198739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1670749E-02 (-0.1077906E-02)
number of electron 49.9999998 magnetization
augmentation part 2.0499979 magnetization
Broyden mixing:
rms(total) = 0.19922E-01 rms(broyden)= 0.19912E-01
rms(prec ) = 0.44771E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4574
2.4197 2.4197 1.0995 1.0995 0.8531 0.8531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.56020357
-Hartree energ DENC = -2869.20297876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37612057
PAW double counting = 5815.90129484 -5754.52039378
entropy T*S EENTRO = 0.02454314
eigenvalues EBANDS = -566.06931430
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29537352 eV
energy without entropy = -90.31991667 energy(sigma->0) = -90.30355457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3458625E-02 (-0.3208400E-03)
number of electron 49.9999998 magnetization
augmentation part 2.0525788 magnetization
Broyden mixing:
rms(total) = 0.12335E-01 rms(broyden)= 0.12315E-01
rms(prec ) = 0.27425E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4319
2.5341 2.5341 1.1818 1.1818 1.0103 0.7906 0.7906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.56020357
-Hartree energ DENC = -2872.06235168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42936448
PAW double counting = 5781.26934202 -5719.86312542
entropy T*S EENTRO = 0.02517151
eigenvalues EBANDS = -563.29258783
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29883215 eV
energy without entropy = -90.32400366 energy(sigma->0) = -90.30722265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.3203043E-02 (-0.1344594E-03)
number of electron 49.9999998 magnetization
augmentation part 2.0538203 magnetization
Broyden mixing:
rms(total) = 0.10591E-01 rms(broyden)= 0.10579E-01
rms(prec ) = 0.20238E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5543
3.3423 2.3466 1.9261 1.1601 1.1601 0.9918 0.7535 0.7535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.56020357
-Hartree energ DENC = -2873.43158814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44714141
PAW double counting = 5769.99499275 -5708.57968422
entropy T*S EENTRO = 0.02465661
eigenvalues EBANDS = -561.95290837
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30203519 eV
energy without entropy = -90.32669180 energy(sigma->0) = -90.31025406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 742
total energy-change (2. order) :-0.3930145E-02 (-0.2594396E-03)
number of electron 49.9999998 magnetization
augmentation part 2.0515728 magnetization
Broyden mixing:
rms(total) = 0.63783E-02 rms(broyden)= 0.63634E-02
rms(prec ) = 0.11340E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5587
3.9707 2.4668 2.0922 1.1243 1.1243 0.9539 0.8549 0.7206 0.7206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.56020357
-Hartree energ DENC = -2875.52935942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49483086
PAW double counting = 5778.90826257 -5717.49507568
entropy T*S EENTRO = 0.02499232
eigenvalues EBANDS = -559.90497075
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30596534 eV
energy without entropy = -90.33095766 energy(sigma->0) = -90.31429611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1366150E-02 (-0.3043679E-04)
number of electron 49.9999998 magnetization
augmentation part 2.0517111 magnetization
Broyden mixing:
rms(total) = 0.42080E-02 rms(broyden)= 0.42063E-02
rms(prec ) = 0.76758E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6575
4.4380 2.4584 2.4584 1.1570 1.1570 1.2427 1.2427 0.9548 0.7331 0.7331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.56020357
-Hartree energ DENC = -2875.57547454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48124482
PAW double counting = 5773.97607097 -5712.55973276
entropy T*S EENTRO = 0.02483551
eigenvalues EBANDS = -559.84963026
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30733149 eV
energy without entropy = -90.33216699 energy(sigma->0) = -90.31560999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 716
total energy-change (2. order) :-0.2975573E-02 (-0.1301658E-03)
number of electron 49.9999998 magnetization
augmentation part 2.0530024 magnetization
Broyden mixing:
rms(total) = 0.51542E-02 rms(broyden)= 0.51505E-02
rms(prec ) = 0.71514E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6735
5.4086 2.6628 2.1618 1.6485 1.1007 1.1007 0.9596 0.9596 0.9423 0.7318
0.7318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.56020357
-Hartree energ DENC = -2875.78365113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47300172
PAW double counting = 5771.56818796 -5710.15050437
entropy T*S EENTRO = 0.02488381
eigenvalues EBANDS = -559.63757982
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31030706 eV
energy without entropy = -90.33519088 energy(sigma->0) = -90.31860167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.3820761E-03 (-0.1635125E-04)
number of electron 49.9999998 magnetization
augmentation part 2.0526413 magnetization
Broyden mixing:
rms(total) = 0.36057E-02 rms(broyden)= 0.36049E-02
rms(prec ) = 0.50336E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6857
5.7729 2.8662 2.1870 1.8720 1.1542 1.1542 0.9441 0.9441 0.9913 0.8848
0.7286 0.7286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.56020357
-Hartree energ DENC = -2875.78551791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47047966
PAW double counting = 5771.80216709 -5710.38526086
entropy T*S EENTRO = 0.02481033
eigenvalues EBANDS = -559.63272222
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31068914 eV
energy without entropy = -90.33549947 energy(sigma->0) = -90.31895925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 719
total energy-change (2. order) :-0.5984463E-03 (-0.2456599E-04)
number of electron 49.9999998 magnetization
augmentation part 2.0524880 magnetization
Broyden mixing:
rms(total) = 0.10388E-02 rms(broyden)= 0.10343E-02
rms(prec ) = 0.18655E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7193
6.2694 2.9441 2.5018 1.7544 1.0090 1.0090 1.1556 1.1556 1.2600 0.7300
0.7300 0.9161 0.9161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.56020357
-Hartree energ DENC = -2875.81530922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46902190
PAW double counting = 5773.28164969 -5711.86448342
entropy T*S EENTRO = 0.02482570
eigenvalues EBANDS = -559.60234700
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31128758 eV
energy without entropy = -90.33611328 energy(sigma->0) = -90.31956282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.4811123E-03 (-0.6974623E-05)
number of electron 49.9999998 magnetization
augmentation part 2.0521873 magnetization
Broyden mixing:
rms(total) = 0.12011E-02 rms(broyden)= 0.12004E-02
rms(prec ) = 0.16329E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8151
6.9574 3.6714 2.5879 2.1908 1.5604 0.9509 0.9509 1.1235 1.1235 0.9872
0.9244 0.9244 0.7293 0.7293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.56020357
-Hartree energ DENC = -2875.87137146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47199895
PAW double counting = 5775.42030364 -5714.00400092
entropy T*S EENTRO = 0.02482908
eigenvalues EBANDS = -559.54888276
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31176870 eV
energy without entropy = -90.33659777 energy(sigma->0) = -90.32004505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 506
total energy-change (2. order) :-0.2054412E-03 (-0.1549496E-05)
number of electron 49.9999998 magnetization
augmentation part 2.0521801 magnetization
Broyden mixing:
rms(total) = 0.11200E-02 rms(broyden)= 0.11200E-02
rms(prec ) = 0.14444E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8664
7.4100 4.1167 2.5585 2.3490 1.0182 1.0182 1.4310 1.4310 1.1486 1.1486
1.0641 0.9213 0.9213 0.7296 0.7296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.56020357
-Hartree energ DENC = -2875.84693873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47021018
PAW double counting = 5774.81980611 -5713.40329527
entropy T*S EENTRO = 0.02482894
eigenvalues EBANDS = -559.57194014
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31197414 eV
energy without entropy = -90.33680308 energy(sigma->0) = -90.32025045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 517
total energy-change (2. order) :-0.8676740E-04 (-0.1895349E-05)
number of electron 49.9999998 magnetization
augmentation part 2.0522509 magnetization
Broyden mixing:
rms(total) = 0.24787E-03 rms(broyden)= 0.24690E-03
rms(prec ) = 0.35205E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8658
7.5703 4.4056 2.5584 2.5584 1.7602 1.0068 1.0068 1.3087 1.0934 1.0934
1.1168 1.1168 0.7303 0.7303 0.9358 0.8600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.56020357
-Hartree energ DENC = -2875.82392707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46916113
PAW double counting = 5773.76963164 -5712.35297372
entropy T*S EENTRO = 0.02482388
eigenvalues EBANDS = -559.59413154
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31206090 eV
energy without entropy = -90.33688479 energy(sigma->0) = -90.32033553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 482
total energy-change (2. order) :-0.3032733E-04 (-0.1189526E-05)
number of electron 49.9999998 magnetization
augmentation part 2.0522638 magnetization
Broyden mixing:
rms(total) = 0.46621E-03 rms(broyden)= 0.46588E-03
rms(prec ) = 0.56803E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8610
7.7504 4.5665 2.6236 2.6236 1.9029 1.0163 1.0163 1.3872 1.1813 1.1813
1.1511 1.1511 0.7299 0.7299 0.9073 0.8594 0.8594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.56020357
-Hartree energ DENC = -2875.82123404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46917085
PAW double counting = 5773.49214102 -5712.07549229
entropy T*S EENTRO = 0.02482296
eigenvalues EBANDS = -559.59685449
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31209123 eV
energy without entropy = -90.33691419 energy(sigma->0) = -90.32036555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.6605630E-05 (-0.2167427E-06)
number of electron 49.9999998 magnetization
augmentation part 2.0522638 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.56020357
-Hartree energ DENC = -2875.81985436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46914462
PAW double counting = 5773.51393237 -5712.09719927
entropy T*S EENTRO = 0.02482464
eigenvalues EBANDS = -559.59830061
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31209784 eV
energy without entropy = -90.33692248 energy(sigma->0) = -90.32037272
--------------------------------------------------------------------------------------------------------
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 -79.6778 2 -79.6102 3 -79.5891 4 -79.5387 5 -93.0880
6 -93.0059 7 -92.9584 8 -92.6318 9 -39.5988 10 -39.5582
11 -39.6005 12 -39.6030 13 -39.5271 14 -39.4339 15 -39.5902
16 -39.5373 17 -39.5964 18 -43.9088
E-fermi : -5.6883 XC(G=0): -2.6667 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1723 2.00000
2 -23.9524 2.00000
3 -23.5900 2.00000
4 -23.2932 2.00000
5 -14.1191 2.00000
6 -13.3825 2.00000
7 -12.4944 2.00000
8 -11.4555 2.00000
9 -10.4290 2.00000
10 -9.8556 2.00000
11 -9.3758 2.00000
12 -9.3095 2.00000
13 -8.7785 2.00000
14 -8.6784 2.00000
15 -8.4179 2.00000
16 -8.0610 2.00000
17 -7.8441 2.00000
18 -7.3028 2.00000
19 -7.1860 2.00000
20 -7.1146 2.00000
21 -6.6897 2.00000
22 -6.3847 2.00001
23 -6.1818 2.00268
24 -5.8794 2.03973
25 -5.8393 1.95517
26 -0.0894 0.00000
27 0.1909 0.00000
28 0.4852 0.00000
29 0.6491 0.00000
30 0.9699 0.00000
31 1.1528 0.00000
32 1.4028 0.00000
33 1.5028 0.00000
34 1.6136 0.00000
35 1.7910 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1728 2.00000
2 -23.9528 2.00000
3 -23.5904 2.00000
4 -23.2937 2.00000
5 -14.1193 2.00000
6 -13.3828 2.00000
7 -12.4947 2.00000
8 -11.4565 2.00000
9 -10.4274 2.00000
10 -9.8567 2.00000
11 -9.3765 2.00000
12 -9.3121 2.00000
13 -8.7785 2.00000
14 -8.6766 2.00000
15 -8.4185 2.00000
16 -8.0624 2.00000
17 -7.8449 2.00000
18 -7.3024 2.00000
19 -7.1858 2.00000
20 -7.1165 2.00000
21 -6.6913 2.00000
22 -6.3867 2.00001
23 -6.1827 2.00262
24 -5.8758 2.03468
25 -5.8455 1.97265
26 0.1110 0.00000
27 0.2338 0.00000
28 0.4751 0.00000
29 0.5657 0.00000
30 0.9060 0.00000
31 1.0161 0.00000
32 1.3423 0.00000
33 1.4465 0.00000
34 1.6602 0.00000
35 1.6845 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1727 2.00000
2 -23.9528 2.00000
3 -23.5905 2.00000
4 -23.2938 2.00000
5 -14.1189 2.00000
6 -13.3828 2.00000
7 -12.4960 2.00000
8 -11.4562 2.00000
9 -10.4242 2.00000
10 -9.8584 2.00000
11 -9.3824 2.00000
12 -9.3093 2.00000
13 -8.7778 2.00000
14 -8.6725 2.00000
15 -8.4200 2.00000
16 -8.0626 2.00000
17 -7.8492 2.00000
18 -7.2988 2.00000
19 -7.1901 2.00000
20 -7.1152 2.00000
21 -6.6899 2.00000
22 -6.3819 2.00001
23 -6.1862 2.00243
24 -5.8802 2.04080
25 -5.8365 1.94668
26 -0.0125 0.00000
27 0.2600 0.00000
28 0.4874 0.00000
29 0.6906 0.00000
30 0.8693 0.00000
31 1.0348 0.00000
32 1.1282 0.00000
33 1.5731 0.00000
34 1.7344 0.00000
35 1.7532 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1728 2.00000
2 -23.9528 2.00000
3 -23.5904 2.00000
4 -23.2937 2.00000
5 -14.1194 2.00000
6 -13.3827 2.00000
7 -12.4948 2.00000
8 -11.4562 2.00000
9 -10.4290 2.00000
10 -9.8562 2.00000
11 -9.3761 2.00000
12 -9.3102 2.00000
13 -8.7787 2.00000
14 -8.6786 2.00000
15 -8.4183 2.00000
16 -8.0624 2.00000
17 -7.8446 2.00000
18 -7.3033 2.00000
19 -7.1860 2.00000
20 -7.1159 2.00000
21 -6.6905 2.00000
22 -6.3851 2.00001
23 -6.1828 2.00262
24 -5.8794 2.03968
25 -5.8410 1.96014
26 -0.0375 0.00000
27 0.2170 0.00000
28 0.5515 0.00000
29 0.6888 0.00000
30 0.7206 0.00000
31 1.2351 0.00000
32 1.3539 0.00000
33 1.4433 0.00000
34 1.6074 0.00000
35 1.6539 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1726 2.00000
2 -23.9528 2.00000
3 -23.5904 2.00000
4 -23.2938 2.00000
5 -14.1189 2.00000
6 -13.3829 2.00000
7 -12.4959 2.00000
8 -11.4565 2.00000
9 -10.4223 2.00000
10 -9.8590 2.00000
11 -9.3825 2.00000
12 -9.3115 2.00000
13 -8.7772 2.00000
14 -8.6701 2.00000
15 -8.4201 2.00000
16 -8.0635 2.00000
17 -7.8494 2.00000
18 -7.2978 2.00000
19 -7.1894 2.00000
20 -7.1165 2.00000
21 -6.6906 2.00000
22 -6.3835 2.00001
23 -6.1864 2.00242
24 -5.8760 2.03498
25 -5.8415 1.96160
26 0.1754 0.00000
27 0.3141 0.00000
28 0.5207 0.00000
29 0.5712 0.00000
30 0.8328 0.00000
31 1.0151 0.00000
32 1.2041 0.00000
33 1.3821 0.00000
34 1.4455 0.00000
35 1.7256 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1726 2.00000
2 -23.9528 2.00000
3 -23.5904 2.00000
4 -23.2938 2.00000
5 -14.1189 2.00000
6 -13.3827 2.00000
7 -12.4961 2.00000
8 -11.4562 2.00000
9 -10.4239 2.00000
10 -9.8586 2.00000
11 -9.3822 2.00000
12 -9.3097 2.00000
13 -8.7774 2.00000
14 -8.6721 2.00000
15 -8.4200 2.00000
16 -8.0634 2.00000
17 -7.8490 2.00000
18 -7.2988 2.00000
19 -7.1895 2.00000
20 -7.1156 2.00000
21 -6.6897 2.00000
22 -6.3817 2.00001
23 -6.1866 2.00240
24 -5.8796 2.04000
25 -5.8374 1.94943
26 0.0077 0.00000
27 0.3168 0.00000
28 0.5042 0.00000
29 0.6938 0.00000
30 0.8513 0.00000
31 0.9759 0.00000
32 1.2973 0.00000
33 1.4223 0.00000
34 1.5449 0.00000
35 1.6326 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1728 2.00000
2 -23.9528 2.00000
3 -23.5902 2.00000
4 -23.2938 2.00000
5 -14.1193 2.00000
6 -13.3827 2.00000
7 -12.4948 2.00000
8 -11.4564 2.00000
9 -10.4270 2.00000
10 -9.8569 2.00000
11 -9.3763 2.00000
12 -9.3126 2.00000
13 -8.7782 2.00000
14 -8.6762 2.00000
15 -8.4185 2.00000
16 -8.0632 2.00000
17 -7.8447 2.00000
18 -7.3021 2.00000
19 -7.1855 2.00000
20 -7.1170 2.00000
21 -6.6912 2.00000
22 -6.3864 2.00001
23 -6.1829 2.00261
24 -5.8747 2.03312
25 -5.8464 1.97515
26 0.1063 0.00000
27 0.2641 0.00000
28 0.5565 0.00000
29 0.6673 0.00000
30 0.9370 0.00000
31 0.9607 0.00000
32 1.2385 0.00000
33 1.3547 0.00000
34 1.5052 0.00000
35 1.6424 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1722 2.00000
2 -23.9525 2.00000
3 -23.5900 2.00000
4 -23.2934 2.00000
5 -14.1188 2.00000
6 -13.3826 2.00000
7 -12.4957 2.00000
8 -11.4561 2.00000
9 -10.4218 2.00000
10 -9.8589 2.00000
11 -9.3821 2.00000
12 -9.3115 2.00000
13 -8.7765 2.00000
14 -8.6696 2.00000
15 -8.4197 2.00000
16 -8.0639 2.00000
17 -7.8489 2.00000
18 -7.2970 2.00000
19 -7.1883 2.00000
20 -7.1162 2.00000
21 -6.6898 2.00000
22 -6.3825 2.00001
23 -6.1863 2.00242
24 -5.8747 2.03312
25 -5.8419 1.96281
26 0.1598 0.00000
27 0.3568 0.00000
28 0.5749 0.00000
29 0.5977 0.00000
30 0.8831 0.00000
31 1.0596 0.00000
32 1.1468 0.00000
33 1.3377 0.00000
34 1.5129 0.00000
35 1.6294 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
13.680 -16.762 -0.030 -0.019 0.004 0.037 0.024 -0.005
-16.762 20.568 0.038 0.024 -0.005 -0.047 -0.030 0.006
-0.030 0.038 -10.249 0.021 -0.055 12.659 -0.028 0.073
-0.019 0.024 0.021 -10.243 0.058 -0.028 12.651 -0.078
0.004 -0.005 -0.055 0.058 -10.341 0.073 -0.078 12.782
0.037 -0.047 12.659 -0.028 0.073 -15.556 0.037 -0.098
0.024 -0.030 -0.028 12.651 -0.078 0.037 -15.544 0.105
-0.005 0.006 0.073 -0.078 12.782 -0.098 0.105 -15.721
total augmentation occupancy for first ion, spin component: 1
3.030 0.584 0.104 0.062 -0.013 0.041 0.025 -0.005
0.584 0.141 0.095 0.060 -0.012 0.018 0.012 -0.003
0.104 0.095 2.288 -0.046 0.112 0.289 -0.029 0.075
0.062 0.060 -0.046 2.287 -0.117 -0.029 0.283 -0.080
-0.013 -0.012 0.112 -0.117 2.478 0.075 -0.080 0.415
0.041 0.018 0.289 -0.029 0.075 0.041 -0.008 0.021
0.025 0.012 -0.029 0.283 -0.080 -0.008 0.041 -0.022
-0.005 -0.003 0.075 -0.080 0.415 0.021 -0.022 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 244.75888 1006.47927 -348.68000 -43.07993 -151.54911 -573.04180
Hartree 988.03537 1404.82262 482.98040 -20.42465 -97.24333 -415.35215
E(xc) -204.40758 -203.43383 -204.54014 -0.12037 -0.15253 -0.33215
Local -1821.28735 -2954.04438 -728.53027 53.49438 241.88842 976.86950
n-local 16.38932 15.90147 16.13522 -0.49314 -0.09011 0.57236
augment 7.89288 6.07476 8.10264 0.71121 0.31819 0.34171
Kinetic 757.96199 713.91771 764.52511 10.00739 6.45476 10.61145
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1234408 -2.7493253 -2.4739850 0.0948799 -0.3737204 -0.3310797
in kB -5.0043061 -4.4049067 -3.9637627 0.1520144 -0.5987664 -0.5304484
external PRESSURE = -4.4576585 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
-----------------------------------------------------------------------------------------------
-.453E+02 0.160E+03 0.633E+02 0.468E+02 -.172E+03 -.710E+02 -.159E+01 0.120E+02 0.776E+01 -.129E-03 -.198E-02 -.422E-03
-.507E+02 -.627E+02 0.726E+02 0.371E+02 0.621E+02 -.726E+02 0.136E+02 0.689E+00 0.217E-01 0.848E-03 0.180E-04 0.146E-03
0.656E+02 0.841E+02 -.164E+03 -.640E+02 -.918E+02 0.180E+03 -.159E+01 0.758E+01 -.159E+02 -.224E-03 -.244E-03 0.312E-03
0.666E+02 -.117E+03 0.811E+02 -.435E+02 0.980E+02 -.105E+03 -.232E+02 0.189E+02 0.236E+02 -.629E-03 0.252E-03 0.141E-02
0.864E+02 0.153E+03 0.502E+01 -.886E+02 -.156E+03 -.562E+01 0.204E+01 0.307E+01 0.678E+00 0.144E-02 -.235E-03 -.868E-03
-.157E+03 0.686E+02 0.392E+02 0.161E+03 -.696E+02 -.399E+02 -.401E+01 0.103E+01 0.612E+00 -.717E-03 -.370E-02 0.789E-03
0.715E+02 -.720E+02 -.155E+03 -.724E+02 0.744E+02 0.156E+03 0.880E+00 -.246E+01 -.171E+01 -.205E-03 -.203E-03 0.785E-03
-.501E+02 -.144E+03 0.459E+02 0.505E+02 0.148E+03 -.467E+02 -.362E+00 -.342E+01 0.669E+00 0.302E-03 0.276E-02 -.299E-03
0.241E+01 0.448E+02 -.241E+02 -.204E+01 -.474E+02 0.257E+02 -.366E+00 0.267E+01 -.166E+01 0.529E-04 -.554E-04 -.617E-04
0.396E+02 0.207E+02 0.309E+02 -.418E+02 -.209E+02 -.330E+02 0.227E+01 0.283E+00 0.214E+01 0.839E-04 -.798E-04 -.151E-04
-.280E+02 0.229E+02 0.413E+02 0.292E+02 -.243E+02 -.443E+02 -.115E+01 0.127E+01 0.275E+01 0.537E-05 -.303E-03 -.141E-04
-.432E+02 0.928E+01 -.273E+02 0.456E+02 -.943E+01 0.298E+02 -.224E+01 0.945E-01 -.228E+01 0.591E-04 -.210E-03 0.724E-04
0.434E+02 -.838E+01 -.271E+02 -.462E+02 0.850E+01 0.281E+02 0.292E+01 -.207E+00 -.996E+00 0.284E-04 -.176E-04 0.240E-04
-.189E+02 -.227E+02 -.431E+02 0.208E+02 0.238E+02 0.451E+02 -.209E+01 -.111E+01 -.205E+01 -.578E-04 0.243E-04 0.152E-04
0.178E+02 -.348E+02 0.568E+01 -.205E+02 0.363E+02 -.504E+01 0.275E+01 -.142E+01 -.617E+00 0.114E-04 0.298E-03 0.843E-05
-.149E+02 -.186E+02 0.394E+02 0.157E+02 0.191E+02 -.423E+02 -.827E+00 -.555E+00 0.292E+01 0.397E-04 0.236E-03 -.776E-04
-.320E+02 -.250E+02 -.165E+02 0.342E+02 0.260E+02 0.183E+02 -.226E+01 -.104E+01 -.179E+01 -.126E-04 0.182E-03 -.130E-04
0.572E+02 -.890E+02 0.169E+02 -.613E+02 0.957E+02 -.181E+02 0.417E+01 -.694E+01 0.121E+01 -.280E-03 0.500E-03 0.675E-04
-----------------------------------------------------------------------------------------------
0.111E+02 -.305E+02 -.153E+02 0.000E+00 0.142E-13 -.959E-13 -.111E+02 0.305E+02 0.153E+02 0.612E-03 -.276E-02 0.185E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65127 2.59277 4.88984 -0.065577 -0.061640 0.101199
5.51867 5.04058 4.23178 -0.025884 0.038200 -0.052166
2.88676 3.47912 6.77006 -0.027234 -0.082450 -0.090479
2.57784 5.81987 5.57793 -0.120852 0.230494 -0.024337
3.25689 2.29169 5.69271 -0.148051 0.071171 0.077211
5.94601 3.48804 4.46225 0.040645 0.024904 -0.013733
2.46122 5.04348 7.03457 0.025783 -0.065756 0.026698
5.74256 6.64936 4.00256 0.063296 0.085434 -0.106222
3.42780 1.03217 6.46991 0.009439 0.048833 -0.013706
2.17021 2.15407 4.67744 0.036620 0.029826 0.061266
6.46964 2.91316 3.20927 0.065739 -0.073388 -0.237416
6.97840 3.44082 5.52195 0.091456 -0.049019 0.202298
1.04826 5.14581 7.52621 0.152487 -0.080696 0.055154
3.44763 5.58306 8.02005 -0.133841 -0.004450 -0.025633
4.46088 7.34314 4.28806 0.034154 0.092070 0.027593
6.14415 6.91326 2.58813 -0.013520 -0.033283 -0.020683
6.84174 7.15182 4.88418 -0.067682 -0.006961 0.049523
2.07093 6.64296 5.46368 0.083023 -0.163289 -0.016566
-----------------------------------------------------------------------------------
total drift: -0.000244 0.009274 0.002155
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3120978366 eV
energy without entropy= -90.3369224794 energy(sigma->0) = -90.32037272
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.986 0.004 4.223
2 1.231 2.988 0.004 4.223
3 1.234 2.976 0.005 4.214
4 1.245 2.946 0.010 4.202
5 0.669 0.952 0.308 1.928
6 0.670 0.971 0.323 1.963
7 0.673 0.956 0.299 1.929
8 0.686 0.980 0.207 1.873
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.154 0.001 0.000 0.155
12 0.153 0.001 0.000 0.154
13 0.151 0.001 0.000 0.152
14 0.152 0.001 0.000 0.152
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.16 15.77 1.16 26.09
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 161.286
User time (sec): 160.362
System time (sec): 0.924
Elapsed time (sec): 161.766
Maximum memory used (kb): 894660.
Average memory used (kb): N/A
Minor page faults: 181117
Major page faults: 0
Voluntary context switches: 6452