./iterations/neb0_image02_iter53_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 22:56:43
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.236 0.475- 5 1.64 6 1.65
2 0.544 0.475 0.374- 6 1.64 8 1.65
3 0.334 0.377 0.661- 7 1.64 5 1.64
4 0.281 0.635 0.601- 18 0.97 7 1.65
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 1.49 12 1.49 2 1.64 1 1.65
7 0.267 0.517 0.715- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.529 0.639 0.380- 16 1.48 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 0.323- 6 1.49
12 0.684 0.354 0.551- 6 1.49
13 0.121 0.498 0.737- 7 1.49
14 0.341 0.553 0.840- 7 1.49
15 0.387 0.677 0.358- 8 1.49
16 0.613 0.699 0.274- 8 1.48
17 0.574 0.690 0.513- 8 1.49
18 0.338 0.713 0.615- 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)
0.467962160 0.236150420 0.475123510
0.544330840 0.474962330 0.374079860
0.333861120 0.376980720 0.660586300
0.281256960 0.635096490 0.601481550
0.329212900 0.244790970 0.563018740
0.595712020 0.330688700 0.432147340
0.267442670 0.516727330 0.715353660
0.528973670 0.638627980 0.380263540
0.322870700 0.122787090 0.648132850
0.213039450 0.252698400 0.469590620
0.666956060 0.259227720 0.323157210
0.683656040 0.353735070 0.550728830
0.121426630 0.498366120 0.737367680
0.340848900 0.553100930 0.839599050
0.386739850 0.676646270 0.358046090
0.613344810 0.698832740 0.274112520
0.574248990 0.690218590 0.512873600
0.338202380 0.712880080 0.615395030
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)
0.46796216 0.23615042 0.47512351
0.54433084 0.47496233 0.37407986
0.33386112 0.37698072 0.66058630
0.28125696 0.63509649 0.60148155
0.32921290 0.24479097 0.56301874
0.59571202 0.33068870 0.43214734
0.26744267 0.51672733 0.71535366
0.52897367 0.63862798 0.38026354
0.32287070 0.12278709 0.64813285
0.21303945 0.25269840 0.46959062
0.66695606 0.25922772 0.32315721
0.68365604 0.35373507 0.55072883
0.12142663 0.49836612 0.73736768
0.34084890 0.55310093 0.83959905
0.38673985 0.67664627 0.35804609
0.61334481 0.69883274 0.27411252
0.57424899 0.69021859 0.51287360
0.33820238 0.71288008 0.61539503
position of ions in cartesian coordinates (Angst):
4.67962160 2.36150420 4.75123510
5.44330840 4.74962330 3.74079860
3.33861120 3.76980720 6.60586300
2.81256960 6.35096490 6.01481550
3.29212900 2.44790970 5.63018740
5.95712020 3.30688700 4.32147340
2.67442670 5.16727330 7.15353660
5.28973670 6.38627980 3.80263540
3.22870700 1.22787090 6.48132850
2.13039450 2.52698400 4.69590620
6.66956060 2.59227720 3.23157210
6.83656040 3.53735070 5.50728830
1.21426630 4.98366120 7.37367680
3.40848900 5.53100930 8.39599050
3.86739850 6.76646270 3.58046090
6.13344810 6.98832740 2.74112520
5.74248990 6.90218590 5.12873600
3.38202380 7.12880080 6.15395030
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1338
Maximum index for augmentation-charges 4064 (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) : 0.3680189E+03 (-0.1429516E+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 = 912.34633203
-Hartree energ DENC = -2706.68774317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91655919
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00488634
eigenvalues EBANDS = -270.27621958
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.01886012 eV
energy without entropy = 368.02374646 energy(sigma->0) = 368.02048890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3633990E+03 (-0.3485920E+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 = 912.34633203
-Hartree energ DENC = -2706.68774317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91655919
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00411825
eigenvalues EBANDS = -633.68423447
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.61984983 eV
energy without entropy = 4.61573158 energy(sigma->0) = 4.61847708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1003136E+03 (-0.9997819E+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 = 912.34633203
-Hartree energ DENC = -2706.68774317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91655919
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01804598
eigenvalues EBANDS = -734.01172715
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.69371513 eV
energy without entropy = -95.71176111 energy(sigma->0) = -95.69973046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4475805E+01 (-0.4465619E+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 = 912.34633203
-Hartree energ DENC = -2706.68774317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91655919
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02506776
eigenvalues EBANDS = -738.49455381
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.16952000 eV
energy without entropy = -100.19458776 energy(sigma->0) = -100.17787592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8700577E-01 (-0.8696393E-01)
number of electron 49.9999881 magnetization
augmentation part 2.6723246 magnetization
Broyden mixing:
rms(total) = 0.22233E+01 rms(broyden)= 0.22223E+01
rms(prec ) = 0.27338E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.34633203
-Hartree energ DENC = -2706.68774317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91655919
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02460788
eigenvalues EBANDS = -738.58109970
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25652577 eV
energy without entropy = -100.28113365 energy(sigma->0) = -100.26472840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8607962E+01 (-0.3096197E+01)
number of electron 49.9999900 magnetization
augmentation part 2.1110384 magnetization
Broyden mixing:
rms(total) = 0.11698E+01 rms(broyden)= 0.11694E+01
rms(prec ) = 0.13040E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1687
1.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.34633203
-Hartree energ DENC = -2809.73044276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.65381416
PAW double counting = 3106.51640196 -3044.93239761
entropy T*S EENTRO = 0.01996194
eigenvalues EBANDS = -632.15738450
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.64856357 eV
energy without entropy = -91.66852552 energy(sigma->0) = -91.65521755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8250319E+00 (-0.1827332E+00)
number of electron 49.9999902 magnetization
augmentation part 2.0231925 magnetization
Broyden mixing:
rms(total) = 0.48374E+00 rms(broyden)= 0.48367E+00
rms(prec ) = 0.59155E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2609
1.1393 1.3824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.34633203
-Hartree energ DENC = -2836.08420511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74172610
PAW double counting = 4736.67761274 -4675.21096151
entropy T*S EENTRO = 0.01929979
eigenvalues EBANDS = -606.94848689
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.82353166 eV
energy without entropy = -90.84283145 energy(sigma->0) = -90.82996492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3885217E+00 (-0.5633393E-01)
number of electron 49.9999901 magnetization
augmentation part 2.0465258 magnetization
Broyden mixing:
rms(total) = 0.16883E+00 rms(broyden)= 0.16882E+00
rms(prec ) = 0.23144E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4682
2.2037 1.1005 1.1005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.34633203
-Hartree energ DENC = -2851.20963546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.97639718
PAW double counting = 5447.00465191 -5385.54022522
entropy T*S EENTRO = 0.01849901
eigenvalues EBANDS = -592.66618061
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43500996 eV
energy without entropy = -90.45350897 energy(sigma->0) = -90.44117630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9060478E-01 (-0.1404211E-01)
number of electron 49.9999901 magnetization
augmentation part 2.0497967 magnetization
Broyden mixing:
rms(total) = 0.43639E-01 rms(broyden)= 0.43616E-01
rms(prec ) = 0.87709E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5028
2.3569 1.1078 1.1078 1.4388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.34633203
-Hartree energ DENC = -2867.54253414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01631909
PAW double counting = 5756.73363740 -5695.32595987
entropy T*S EENTRO = 0.01840227
eigenvalues EBANDS = -577.22575315
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34440518 eV
energy without entropy = -90.36280745 energy(sigma->0) = -90.35053927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.6662424E-02 (-0.4544916E-02)
number of electron 49.9999901 magnetization
augmentation part 2.0390458 magnetization
Broyden mixing:
rms(total) = 0.31853E-01 rms(broyden)= 0.31840E-01
rms(prec ) = 0.55343E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5412
2.2817 2.2817 0.9104 1.1161 1.1161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.34633203
-Hartree energ DENC = -2876.30878713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37888028
PAW double counting = 5789.76198811 -5728.36749223
entropy T*S EENTRO = 0.01806611
eigenvalues EBANDS = -568.80188111
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33774275 eV
energy without entropy = -90.35580886 energy(sigma->0) = -90.34376479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3674775E-02 (-0.7062155E-03)
number of electron 49.9999901 magnetization
augmentation part 2.0410939 magnetization
Broyden mixing:
rms(total) = 0.14994E-01 rms(broyden)= 0.14992E-01
rms(prec ) = 0.33870E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5476
2.6979 1.9685 1.0908 1.0908 1.2188 1.2188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.34633203
-Hartree energ DENC = -2877.73187918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34639781
PAW double counting = 5738.83840506 -5677.41163888
entropy T*S EENTRO = 0.01802868
eigenvalues EBANDS = -567.38221424
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34141753 eV
energy without entropy = -90.35944621 energy(sigma->0) = -90.34742709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3297069E-02 (-0.6620828E-03)
number of electron 49.9999901 magnetization
augmentation part 2.0449889 magnetization
Broyden mixing:
rms(total) = 0.12449E-01 rms(broyden)= 0.12439E-01
rms(prec ) = 0.23179E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5347
2.6907 2.6038 0.9532 1.1417 1.1417 1.1060 1.1060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.34633203
-Hartree energ DENC = -2880.21659666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41755021
PAW double counting = 5736.81306885 -5675.37348623
entropy T*S EENTRO = 0.01810903
eigenvalues EBANDS = -564.98484304
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34471460 eV
energy without entropy = -90.36282363 energy(sigma->0) = -90.35075094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2963839E-02 (-0.1169495E-03)
number of electron 49.9999901 magnetization
augmentation part 2.0446321 magnetization
Broyden mixing:
rms(total) = 0.79696E-02 rms(broyden)= 0.79690E-02
rms(prec ) = 0.15167E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6883
3.5720 2.4875 2.1294 0.9298 1.0889 1.0889 1.1050 1.1050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.34633203
-Hartree energ DENC = -2881.03678924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39559368
PAW double counting = 5715.18556770 -5653.74078284
entropy T*S EENTRO = 0.01798133
eigenvalues EBANDS = -564.15073230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34767844 eV
energy without entropy = -90.36565977 energy(sigma->0) = -90.35367221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3087720E-02 (-0.1568848E-03)
number of electron 49.9999901 magnetization
augmentation part 2.0429516 magnetization
Broyden mixing:
rms(total) = 0.58188E-02 rms(broyden)= 0.58153E-02
rms(prec ) = 0.93553E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7392
4.4285 2.4589 2.4589 1.1507 1.1507 1.0675 0.8891 1.0245 1.0245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.34633203
-Hartree energ DENC = -2882.59636420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43652482
PAW double counting = 5729.06830811 -5667.62483791
entropy T*S EENTRO = 0.01787232
eigenvalues EBANDS = -562.63375253
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35076616 eV
energy without entropy = -90.36863848 energy(sigma->0) = -90.35672360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.2602796E-02 (-0.5550334E-04)
number of electron 49.9999901 magnetization
augmentation part 2.0420377 magnetization
Broyden mixing:
rms(total) = 0.40919E-02 rms(broyden)= 0.40901E-02
rms(prec ) = 0.59828E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7675
5.2106 2.6880 2.2495 1.0658 1.0658 1.4288 1.0908 1.0908 0.9006 0.8843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.34633203
-Hartree energ DENC = -2883.09044715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44701580
PAW double counting = 5732.73003295 -5671.28956340
entropy T*S EENTRO = 0.01789453
eigenvalues EBANDS = -562.14978492
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35336895 eV
energy without entropy = -90.37126348 energy(sigma->0) = -90.35933380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1037255E-02 (-0.4688004E-04)
number of electron 49.9999901 magnetization
augmentation part 2.0435379 magnetization
Broyden mixing:
rms(total) = 0.33303E-02 rms(broyden)= 0.33277E-02
rms(prec ) = 0.47068E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8304
5.6796 2.8313 2.6379 1.6960 1.0031 1.0031 1.1475 1.1475 1.1050 0.9936
0.8898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.34633203
-Hartree energ DENC = -2882.98614225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43310232
PAW double counting = 5727.20217626 -5665.75788819
entropy T*S EENTRO = 0.01790128
eigenvalues EBANDS = -562.24503886
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35440621 eV
energy without entropy = -90.37230748 energy(sigma->0) = -90.36037330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 812
total energy-change (2. order) :-0.9520563E-03 (-0.1890760E-04)
number of electron 49.9999901 magnetization
augmentation part 2.0437196 magnetization
Broyden mixing:
rms(total) = 0.17366E-02 rms(broyden)= 0.17357E-02
rms(prec ) = 0.23423E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8193
6.2883 2.9760 2.5108 1.9853 0.9976 0.9976 1.1261 1.1261 1.0360 0.9745
0.9745 0.8394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.34633203
-Hartree energ DENC = -2883.07922405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43367738
PAW double counting = 5729.18513034 -5667.74105756
entropy T*S EENTRO = 0.01787492
eigenvalues EBANDS = -562.15324252
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35535826 eV
energy without entropy = -90.37323318 energy(sigma->0) = -90.36131657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1781977E-03 (-0.3871962E-05)
number of electron 49.9999901 magnetization
augmentation part 2.0436247 magnetization
Broyden mixing:
rms(total) = 0.11616E-02 rms(broyden)= 0.11613E-02
rms(prec ) = 0.15900E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9198
6.7097 3.5942 2.6210 2.2873 1.5678 1.1371 1.1371 1.0821 1.0821 0.9050
0.9050 0.9646 0.9646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.34633203
-Hartree energ DENC = -2883.04632884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43147749
PAW double counting = 5728.98544234 -5667.54117139
entropy T*S EENTRO = 0.01786773
eigenvalues EBANDS = -562.18430703
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35553646 eV
energy without entropy = -90.37340419 energy(sigma->0) = -90.36149237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 558
total energy-change (2. order) :-0.2503813E-03 (-0.4204938E-05)
number of electron 49.9999901 magnetization
augmentation part 2.0433100 magnetization
Broyden mixing:
rms(total) = 0.58024E-03 rms(broyden)= 0.57964E-03
rms(prec ) = 0.80206E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9200
7.3379 3.9448 2.6258 2.2797 1.6260 0.9755 0.9755 1.1058 1.1058 1.0680
1.0680 0.9860 0.8903 0.8903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.34633203
-Hartree energ DENC = -2883.05171293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43181431
PAW double counting = 5730.25929490 -5668.81536894
entropy T*S EENTRO = 0.01785029
eigenvalues EBANDS = -562.17914771
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35578684 eV
energy without entropy = -90.37363714 energy(sigma->0) = -90.36173694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4689057E-04 (-0.3690025E-06)
number of electron 49.9999901 magnetization
augmentation part 2.0432678 magnetization
Broyden mixing:
rms(total) = 0.41325E-03 rms(broyden)= 0.41319E-03
rms(prec ) = 0.56025E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9622
7.5635 4.1830 2.6415 2.1901 2.1901 0.9896 0.9896 1.1877 1.1877 1.2301
1.2301 0.9938 0.9938 0.9314 0.9314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.34633203
-Hartree energ DENC = -2883.03832098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43140395
PAW double counting = 5730.20753975 -5668.76367880
entropy T*S EENTRO = 0.01785735
eigenvalues EBANDS = -562.19211824
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35583373 eV
energy without entropy = -90.37369109 energy(sigma->0) = -90.36178619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.5327671E-04 (-0.1172238E-05)
number of electron 49.9999901 magnetization
augmentation part 2.0433039 magnetization
Broyden mixing:
rms(total) = 0.25527E-03 rms(broyden)= 0.25488E-03
rms(prec ) = 0.33823E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9629
7.6922 4.5770 2.5985 2.5985 1.9893 1.7662 0.9894 0.9894 1.1293 1.1293
1.1217 1.1217 0.9485 0.9485 0.9035 0.9035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.34633203
-Hartree energ DENC = -2883.02506564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43099716
PAW double counting = 5729.71775352 -5668.27385997
entropy T*S EENTRO = 0.01786820
eigenvalues EBANDS = -562.20506351
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35588701 eV
energy without entropy = -90.37375521 energy(sigma->0) = -90.36184308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1233591E-04 (-0.2507827E-06)
number of electron 49.9999901 magnetization
augmentation part 2.0433415 magnetization
Broyden mixing:
rms(total) = 0.21558E-03 rms(broyden)= 0.21552E-03
rms(prec ) = 0.27670E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9519
7.8155 4.7652 2.7124 2.7124 1.9851 1.9851 1.0027 1.0027 1.1378 1.1378
1.1227 1.1227 0.9800 0.9800 0.9284 0.9284 0.8629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.34633203
-Hartree energ DENC = -2883.01819264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43056835
PAW double counting = 5729.47167906 -5668.02774310
entropy T*S EENTRO = 0.01786274
eigenvalues EBANDS = -562.21155697
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35589935 eV
energy without entropy = -90.37376208 energy(sigma->0) = -90.36185359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.3257987E-05 (-0.8560052E-07)
number of electron 49.9999901 magnetization
augmentation part 2.0433415 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.34633203
-Hartree energ DENC = -2883.01878009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43059775
PAW double counting = 5729.47785619 -5668.03394386
entropy T*S EENTRO = 0.01785834
eigenvalues EBANDS = -562.21097416
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35590260 eV
energy without entropy = -90.37376095 energy(sigma->0) = -90.36185539
--------------------------------------------------------------------------------------------------------
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 -79.6382 2 -79.6255 3 -79.7022 4 -79.6568 5 -93.1475
6 -93.0628 7 -93.0100 8 -92.6706 9 -39.6933 10 -39.6737
11 -39.5936 12 -39.5865 13 -39.5762 14 -39.6659 15 -39.5603
16 -39.6145 17 -39.7336 18 -43.9764
E-fermi : -5.7464 XC(G=0): -2.6445 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2302 2.00000
2 -23.9855 2.00000
3 -23.6426 2.00000
4 -23.3213 2.00000
5 -14.0469 2.00000
6 -13.4408 2.00000
7 -12.5901 2.00000
8 -11.5478 2.00000
9 -10.4923 2.00000
10 -9.8626 2.00000
11 -9.4430 2.00000
12 -9.3247 2.00000
13 -8.9368 2.00000
14 -8.5668 2.00000
15 -8.5108 2.00000
16 -8.1810 2.00000
17 -7.8238 2.00000
18 -7.5725 2.00000
19 -7.1078 2.00000
20 -6.8991 2.00000
21 -6.8360 2.00000
22 -6.4243 2.00002
23 -6.2688 2.00138
24 -6.1324 2.01991
25 -5.9063 1.97986
26 -0.0145 0.00000
27 0.0884 0.00000
28 0.5804 0.00000
29 0.6403 0.00000
30 0.7128 0.00000
31 1.1868 0.00000
32 1.3580 0.00000
33 1.5240 0.00000
34 1.5945 0.00000
35 1.7911 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2306 2.00000
2 -23.9860 2.00000
3 -23.6431 2.00000
4 -23.3218 2.00000
5 -14.0471 2.00000
6 -13.4411 2.00000
7 -12.5906 2.00000
8 -11.5484 2.00000
9 -10.4918 2.00000
10 -9.8630 2.00000
11 -9.4444 2.00000
12 -9.3259 2.00000
13 -8.9367 2.00000
14 -8.5672 2.00000
15 -8.5103 2.00000
16 -8.1812 2.00000
17 -7.8249 2.00000
18 -7.5729 2.00000
19 -7.1102 2.00000
20 -6.9004 2.00000
21 -6.8373 2.00000
22 -6.4256 2.00002
23 -6.2704 2.00133
24 -6.1276 2.02141
25 -5.9108 1.99087
26 0.0398 0.00000
27 0.1899 0.00000
28 0.5288 0.00000
29 0.6979 0.00000
30 0.7351 0.00000
31 0.9633 0.00000
32 1.3017 0.00000
33 1.4620 0.00000
34 1.6445 0.00000
35 1.7450 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2307 2.00000
2 -23.9860 2.00000
3 -23.6430 2.00000
4 -23.3218 2.00000
5 -14.0464 2.00000
6 -13.4408 2.00000
7 -12.5927 2.00000
8 -11.5485 2.00000
9 -10.4889 2.00000
10 -9.8622 2.00000
11 -9.4428 2.00000
12 -9.3298 2.00000
13 -8.9362 2.00000
14 -8.5669 2.00000
15 -8.5150 2.00000
16 -8.1824 2.00000
17 -7.8263 2.00000
18 -7.5718 2.00000
19 -7.1085 2.00000
20 -6.8972 2.00000
21 -6.8331 2.00000
22 -6.4301 2.00001
23 -6.2678 2.00142
24 -6.1328 2.01981
25 -5.9005 1.96410
26 -0.0324 0.00000
27 0.1336 0.00000
28 0.4928 0.00000
29 0.6479 0.00000
30 0.9835 0.00000
31 1.0106 0.00000
32 1.1234 0.00000
33 1.5358 0.00000
34 1.6005 0.00000
35 1.6595 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2308 2.00000
2 -23.9860 2.00000
3 -23.6430 2.00000
4 -23.3217 2.00000
5 -14.0472 2.00000
6 -13.4409 2.00000
7 -12.5906 2.00000
8 -11.5485 2.00000
9 -10.4922 2.00000
10 -9.8634 2.00000
11 -9.4444 2.00000
12 -9.3245 2.00000
13 -8.9369 2.00000
14 -8.5666 2.00000
15 -8.5111 2.00000
16 -8.1815 2.00000
17 -7.8250 2.00000
18 -7.5734 2.00000
19 -7.1102 2.00000
20 -6.8969 2.00000
21 -6.8372 2.00000
22 -6.4258 2.00002
23 -6.2697 2.00135
24 -6.1331 2.01969
25 -5.9076 1.98310
26 0.0493 0.00000
27 0.1767 0.00000
28 0.4877 0.00000
29 0.6891 0.00000
30 0.7202 0.00000
31 1.0640 0.00000
32 1.2555 0.00000
33 1.4651 0.00000
34 1.6341 0.00000
35 1.6972 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2306 2.00000
2 -23.9861 2.00000
3 -23.6431 2.00000
4 -23.3217 2.00000
5 -14.0464 2.00000
6 -13.4408 2.00000
7 -12.5928 2.00000
8 -11.5483 2.00000
9 -10.4880 2.00000
10 -9.8621 2.00000
11 -9.4438 2.00000
12 -9.3306 2.00000
13 -8.9356 2.00000
14 -8.5667 2.00000
15 -8.5141 2.00000
16 -8.1820 2.00000
17 -7.8268 2.00000
18 -7.5715 2.00000
19 -7.1097 2.00000
20 -6.8983 2.00000
21 -6.8336 2.00000
22 -6.4306 2.00001
23 -6.2689 2.00138
24 -6.1269 2.02163
25 -5.9044 1.97493
26 0.0011 0.00000
27 0.2127 0.00000
28 0.5809 0.00000
29 0.6467 0.00000
30 0.8392 0.00000
31 1.0830 0.00000
32 1.1910 0.00000
33 1.3368 0.00000
34 1.5215 0.00000
35 1.6134 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2305 2.00000
2 -23.9860 2.00000
3 -23.6430 2.00000
4 -23.3219 2.00000
5 -14.0464 2.00000
6 -13.4407 2.00000
7 -12.5928 2.00000
8 -11.5487 2.00000
9 -10.4884 2.00000
10 -9.8626 2.00000
11 -9.4438 2.00000
12 -9.3293 2.00000
13 -8.9357 2.00000
14 -8.5661 2.00000
15 -8.5150 2.00000
16 -8.1823 2.00000
17 -7.8269 2.00000
18 -7.5720 2.00000
19 -7.1097 2.00000
20 -6.8947 2.00000
21 -6.8335 2.00000
22 -6.4309 2.00001
23 -6.2683 2.00140
24 -6.1326 2.01987
25 -5.9006 1.96450
26 0.0303 0.00000
27 0.1917 0.00000
28 0.4635 0.00000
29 0.6899 0.00000
30 0.8433 0.00000
31 1.0323 0.00000
32 1.2000 0.00000
33 1.4387 0.00000
34 1.5306 0.00000
35 1.6967 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2307 2.00000
2 -23.9860 2.00000
3 -23.6430 2.00000
4 -23.3218 2.00000
5 -14.0471 2.00000
6 -13.4410 2.00000
7 -12.5907 2.00000
8 -11.5485 2.00000
9 -10.4912 2.00000
10 -9.8633 2.00000
11 -9.4453 2.00000
12 -9.3252 2.00000
13 -8.9364 2.00000
14 -8.5664 2.00000
15 -8.5101 2.00000
16 -8.1812 2.00000
17 -7.8256 2.00000
18 -7.5731 2.00000
19 -7.1119 2.00000
20 -6.8978 2.00000
21 -6.8375 2.00000
22 -6.4263 2.00002
23 -6.2706 2.00133
24 -6.1274 2.02147
25 -5.9112 1.99190
26 0.0651 0.00000
27 0.2722 0.00000
28 0.5857 0.00000
29 0.6330 0.00000
30 0.8473 0.00000
31 0.9745 0.00000
32 1.2095 0.00000
33 1.3333 0.00000
34 1.4826 0.00000
35 1.6828 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2303 2.00000
2 -23.9855 2.00000
3 -23.6426 2.00000
4 -23.3215 2.00000
5 -14.0462 2.00000
6 -13.4405 2.00000
7 -12.5926 2.00000
8 -11.5481 2.00000
9 -10.4873 2.00000
10 -9.8622 2.00000
11 -9.4445 2.00000
12 -9.3297 2.00000
13 -8.9348 2.00000
14 -8.5655 2.00000
15 -8.5136 2.00000
16 -8.1817 2.00000
17 -7.8270 2.00000
18 -7.5710 2.00000
19 -7.1109 2.00000
20 -6.8953 2.00000
21 -6.8329 2.00000
22 -6.4310 2.00001
23 -6.2687 2.00139
24 -6.1264 2.02179
25 -5.9041 1.97406
26 0.0516 0.00000
27 0.2585 0.00000
28 0.5617 0.00000
29 0.6037 0.00000
30 0.9389 0.00000
31 1.1270 0.00000
32 1.1928 0.00000
33 1.3446 0.00000
34 1.4960 0.00000
35 1.6642 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.670 -16.749 -0.048 -0.022 0.006 0.061 0.027 -0.007
-16.749 20.551 0.061 0.028 -0.007 -0.077 -0.035 0.009
-0.048 0.061 -10.243 0.011 -0.037 12.653 -0.015 0.049
-0.022 0.028 0.011 -10.242 0.060 -0.015 12.650 -0.080
0.006 -0.007 -0.037 0.060 -10.333 0.049 -0.080 12.772
0.061 -0.077 12.653 -0.015 0.049 -15.547 0.020 -0.066
0.027 -0.035 -0.015 12.650 -0.080 0.020 -15.544 0.107
-0.007 0.009 0.049 -0.080 12.772 -0.066 0.107 -15.708
total augmentation occupancy for first ion, spin component: 1
3.004 0.569 0.168 0.074 -0.019 0.068 0.030 -0.008
0.569 0.140 0.157 0.070 -0.019 0.031 0.014 -0.004
0.168 0.157 2.273 -0.022 0.071 0.285 -0.015 0.050
0.074 0.070 -0.022 2.285 -0.119 -0.015 0.285 -0.083
-0.019 -0.019 0.071 -0.119 2.448 0.050 -0.083 0.407
0.068 0.031 0.285 -0.015 0.050 0.040 -0.005 0.014
0.030 0.014 -0.015 0.285 -0.083 -0.005 0.041 -0.023
-0.008 -0.004 0.050 -0.083 0.407 0.014 -0.023 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -31.46629 1073.38293 -129.57240 -55.40033 -37.34314 -589.14493
Hartree 731.30023 1463.64956 688.08585 -59.96078 -26.19925 -434.51731
E(xc) -204.34019 -203.37802 -204.46218 0.10298 0.01905 -0.26548
Local -1286.12795 -3080.76493 -1154.38438 124.14199 64.79012 1015.23328
n-local 17.17460 16.47442 15.91471 0.26881 -0.43823 -0.17454
augment 7.58482 5.97432 8.23315 -0.64941 -0.03323 0.24368
Kinetic 755.22080 714.08566 766.15692 -8.37128 -1.03061 8.05524
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1209313 -3.0430169 -2.4952700 0.1319859 -0.2352778 -0.5700602
in kB -5.0002854 -4.8754527 -3.9978650 0.2114648 -0.3769568 -0.9133375
external PRESSURE = -4.6245344 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
-----------------------------------------------------------------------------------------------
-.356E+02 0.191E+03 0.632E+02 0.379E+02 -.210E+03 -.721E+02 -.237E+01 0.198E+02 0.890E+01 0.178E-03 -.294E-03 0.247E-03
-.550E+02 -.425E+02 0.136E+03 0.479E+02 0.384E+02 -.149E+03 0.705E+01 0.399E+01 0.132E+02 0.481E-03 0.246E-03 0.480E-03
0.163E+02 0.526E+02 -.138E+03 -.220E+01 -.541E+02 0.147E+03 -.141E+02 0.136E+01 -.866E+01 -.191E-03 -.168E-03 0.221E-03
0.101E+03 -.143E+03 0.390E+02 -.123E+03 0.135E+03 -.673E+02 0.215E+02 0.860E+01 0.283E+02 0.554E-04 0.495E-03 0.447E-03
0.118E+03 0.134E+03 -.574E+01 -.121E+03 -.136E+03 0.545E+01 0.253E+01 0.217E+01 0.293E+00 -.303E-03 -.420E-03 0.109E-03
-.165E+03 0.626E+02 0.229E+02 0.168E+03 -.634E+02 -.227E+02 -.361E+01 0.806E+00 -.269E+00 0.629E-03 -.637E-03 0.295E-03
0.853E+02 -.354E+02 -.151E+03 -.869E+02 0.371E+02 0.153E+03 0.150E+01 -.169E+01 -.284E+01 -.189E-03 0.420E-03 0.177E-03
-.284E+02 -.144E+03 0.466E+02 0.280E+02 0.148E+03 -.469E+02 0.302E+00 -.373E+01 0.235E+00 -.106E-04 0.101E-02 0.989E-04
0.113E+02 0.423E+02 -.265E+02 -.115E+02 -.449E+02 0.283E+02 0.125E+00 0.259E+01 -.181E+01 -.374E-04 -.708E-04 0.160E-04
0.447E+02 0.135E+02 0.277E+02 -.471E+02 -.134E+02 -.296E+02 0.244E+01 -.162E+00 0.198E+01 -.410E-04 -.514E-04 0.389E-04
-.335E+02 0.258E+02 0.345E+02 0.351E+02 -.274E+02 -.368E+02 -.153E+01 0.154E+01 0.236E+01 0.644E-04 -.895E-04 -.959E-06
-.430E+02 0.175E+01 -.308E+02 0.448E+02 -.129E+01 0.332E+02 -.184E+01 -.478E+00 -.248E+01 0.591E-04 -.419E-04 0.325E-04
0.485E+02 0.677E+00 -.204E+02 -.516E+02 -.113E+01 0.209E+02 0.312E+01 0.349E+00 -.461E+00 -.204E-04 0.807E-05 0.334E-04
-.118E+02 -.145E+02 -.471E+02 0.134E+02 0.153E+02 0.498E+02 -.156E+01 -.746E+00 -.264E+01 -.100E-04 0.426E-04 0.348E-04
0.286E+02 -.253E+02 0.242E+02 -.315E+02 0.260E+02 -.247E+02 0.304E+01 -.774E+00 0.439E+00 0.259E-04 0.118E-03 0.196E-04
-.242E+02 -.259E+02 0.309E+02 0.261E+02 0.273E+02 -.332E+02 -.178E+01 -.128E+01 0.226E+01 0.485E-05 0.111E-03 -.802E-05
-.247E+02 -.290E+02 -.245E+02 0.257E+02 0.301E+02 0.272E+02 -.966E+00 -.105E+01 -.270E+01 -.242E-04 0.931E-04 0.767E-05
-.423E+02 -.887E+02 -.167E+02 0.470E+02 0.951E+02 0.177E+02 -.470E+01 -.665E+01 -.954E+00 -.406E-04 -.169E-04 0.275E-04
-----------------------------------------------------------------------------------------------
-.911E+01 -.246E+02 -.352E+02 0.639E-13 0.568E-13 0.711E-14 0.910E+01 0.246E+02 0.352E+02 0.631E-03 0.752E-03 0.228E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67962 2.36150 4.75124 -0.014817 0.055662 0.031843
5.44331 4.74962 3.74080 0.000508 -0.070765 0.005405
3.33861 3.76981 6.60586 -0.068760 -0.129298 -0.030593
2.81257 6.35096 6.01482 0.062998 0.340237 -0.015460
3.29213 2.44791 5.63019 0.053709 0.017800 0.001464
5.95712 3.30689 4.32147 0.017256 0.030107 -0.036670
2.67443 5.16727 7.15354 -0.045236 0.045142 0.083405
5.28974 6.38628 3.80264 -0.104340 -0.019745 -0.062135
3.22871 1.22787 6.48133 -0.019170 0.017128 -0.012097
2.13039 2.52698 4.69591 0.035452 0.009947 0.051533
6.66956 2.59228 3.23157 0.006500 -0.008543 0.015145
6.83656 3.53735 5.50729 -0.043889 -0.011384 -0.030505
1.21427 4.98366 7.37368 0.034255 -0.101055 0.026708
3.40849 5.53101 8.39599 -0.018004 0.032250 0.028607
3.86740 6.76646 3.58046 0.059447 0.000014 -0.056743
6.13345 6.98833 2.74113 0.118927 0.053838 -0.092419
5.74249 6.90219 5.12874 0.017304 0.031602 0.066720
3.38202 7.12880 6.15395 -0.092141 -0.292937 0.025792
-----------------------------------------------------------------------------------
total drift: -0.008688 -0.021362 0.005822
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3559026049 eV
energy without entropy= -90.3737609483 energy(sigma->0) = -90.36185539
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.968 0.005 4.212
2 1.232 2.980 0.005 4.216
3 1.235 2.978 0.005 4.217
4 1.243 2.952 0.010 4.204
5 0.671 0.955 0.304 1.930
6 0.671 0.956 0.307 1.934
7 0.673 0.964 0.304 1.941
8 0.687 0.981 0.206 1.875
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 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 0.151 0.001 0.000 0.151
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.027
User time (sec): 160.235
System time (sec): 0.792
Elapsed time (sec): 161.225
Maximum memory used (kb): 892188.
Average memory used (kb): N/A
Minor page faults: 179370
Major page faults: 0
Voluntary context switches: 2749