iterations/neb0_image02_iter270_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 09:06:17
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 0.456 0.267 0.488- 6 1.63 5 1.64
2 0.534 0.494 0.366- 6 1.64 8 1.65
3 0.311 0.357 0.699- 7 1.65 5 1.65
4 0.255 0.610 0.608- 18 0.98 7 1.65
5 0.326 0.240 0.584- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.584 0.350 0.428- 11 1.49 12 1.50 1 1.63 2 1.64
7 0.242 0.503 0.733- 13 1.49 14 1.50 3 1.65 4 1.65
8 0.564 0.656 0.356- 15 1.48 16 1.49 17 1.50 2 1.65
9 0.347 0.110 0.653- 5 1.49
10 0.204 0.238 0.497- 5 1.49
11 0.642 0.268 0.318- 6 1.49
12 0.682 0.375 0.537- 6 1.50
13 0.095 0.484 0.752- 7 1.49
14 0.311 0.554 0.855- 7 1.50
15 0.439 0.721 0.313- 8 1.48
16 0.674 0.683 0.260- 8 1.49
17 0.603 0.708 0.491- 8 1.50
18 0.341 0.653 0.594- 4 0.98
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)
0.456375180 0.267478240 0.487984510
0.534050330 0.493903300 0.365529730
0.310924730 0.356968720 0.699303200
0.254553540 0.609925090 0.608369820
0.325916940 0.240327460 0.583858590
0.583504640 0.350021690 0.427635810
0.241732120 0.502668420 0.732971810
0.564377700 0.655554830 0.356146750
0.346586720 0.110273670 0.652513250
0.204375350 0.238263400 0.497114010
0.642191880 0.268111510 0.318132430
0.682086110 0.375391930 0.537175680
0.095107720 0.484468660 0.751915100
0.310917350 0.553698710 0.855282850
0.438569220 0.721041150 0.312703430
0.674235550 0.683327140 0.259565900
0.603286590 0.708307680 0.491082440
0.341294710 0.652786600 0.593772460
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)
0.45637518 0.26747824 0.48798451
0.53405033 0.49390330 0.36552973
0.31092473 0.35696872 0.69930320
0.25455354 0.60992509 0.60836982
0.32591694 0.24032746 0.58385859
0.58350464 0.35002169 0.42763581
0.24173212 0.50266842 0.73297181
0.56437770 0.65555483 0.35614675
0.34658672 0.11027367 0.65251325
0.20437535 0.23826340 0.49711401
0.64219188 0.26811151 0.31813243
0.68208611 0.37539193 0.53717568
0.09510772 0.48446866 0.75191510
0.31091735 0.55369871 0.85528285
0.43856922 0.72104115 0.31270343
0.67423555 0.68332714 0.25956590
0.60328659 0.70830768 0.49108244
0.34129471 0.65278660 0.59377246
position of ions in cartesian coordinates (Angst):
4.56375180 2.67478240 4.87984510
5.34050330 4.93903300 3.65529730
3.10924730 3.56968720 6.99303200
2.54553540 6.09925090 6.08369820
3.25916940 2.40327460 5.83858590
5.83504640 3.50021690 4.27635810
2.41732120 5.02668420 7.32971810
5.64377700 6.55554830 3.56146750
3.46586720 1.10273670 6.52513250
2.04375350 2.38263400 4.97114010
6.42191880 2.68111510 3.18132430
6.82086110 3.75391930 5.37175680
0.95107720 4.84468660 7.51915100
3.10917350 5.53698710 8.55282850
4.38569220 7.21041150 3.12703430
6.74235550 6.83327140 2.59565900
6.03286590 7.08307680 4.91082440
3.41294710 6.52786600 5.93772460
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1345
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3655249E+03 (-0.1429445E+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 = 828.46989718
-Hartree energ DENC = -2623.68126448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77780621
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00805643
eigenvalues EBANDS = -271.75830474
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.52489572 eV
energy without entropy = 365.53295216 energy(sigma->0) = 365.52758120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3641109E+03 (-0.3526489E+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 = 828.46989718
-Hartree energ DENC = -2623.68126448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77780621
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00152672
eigenvalues EBANDS = -635.87874247
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.41404115 eV
energy without entropy = 1.41251443 energy(sigma->0) = 1.41353225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.9696075E+02 (-0.9662790E+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 = 828.46989718
-Hartree energ DENC = -2623.68126448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77780621
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02295427
eigenvalues EBANDS = -732.86091794
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.54670677 eV
energy without entropy = -95.56966104 energy(sigma->0) = -95.55435819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4665358E+01 (-0.4654795E+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 = 828.46989718
-Hartree energ DENC = -2623.68126448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77780621
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02825848
eigenvalues EBANDS = -737.53158017
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21206479 eV
energy without entropy = -100.24032327 energy(sigma->0) = -100.22148428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9288041E-01 (-0.9285060E-01)
number of electron 49.9999980 magnetization
augmentation part 2.6681959 magnetization
Broyden mixing:
rms(total) = 0.22183E+01 rms(broyden)= 0.22173E+01
rms(prec ) = 0.27297E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 828.46989718
-Hartree energ DENC = -2623.68126448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77780621
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02797526
eigenvalues EBANDS = -737.62417736
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30494520 eV
energy without entropy = -100.33292046 energy(sigma->0) = -100.31427029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8638475E+01 (-0.3093637E+01)
number of electron 49.9999984 magnetization
augmentation part 2.1048601 magnetization
Broyden mixing:
rms(total) = 0.11700E+01 rms(broyden)= 0.11696E+01
rms(prec ) = 0.13026E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1649
1.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 828.46989718
-Hartree energ DENC = -2726.66391168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.55023140
PAW double counting = 3101.54422880 -3039.95274137
entropy T*S EENTRO = 0.02673164
eigenvalues EBANDS = -631.27605692
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66646977 eV
energy without entropy = -91.69320140 energy(sigma->0) = -91.67538031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8180030E+00 (-0.1801918E+00)
number of electron 49.9999984 magnetization
augmentation part 2.0178803 magnetization
Broyden mixing:
rms(total) = 0.48451E+00 rms(broyden)= 0.48444E+00
rms(prec ) = 0.59020E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2588
1.1407 1.3770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 828.46989718
-Hartree energ DENC = -2752.66585869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.63610647
PAW double counting = 4724.20510235 -4662.71813129
entropy T*S EENTRO = 0.02429058
eigenvalues EBANDS = -606.43502455
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84846675 eV
energy without entropy = -90.87275733 energy(sigma->0) = -90.85656361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3782084E+00 (-0.5577165E-01)
number of electron 49.9999983 magnetization
augmentation part 2.0411085 magnetization
Broyden mixing:
rms(total) = 0.16891E+00 rms(broyden)= 0.16890E+00
rms(prec ) = 0.22850E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4652
2.1960 1.0998 1.0998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 828.46989718
-Hartree energ DENC = -2767.41099133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.87074062
PAW double counting = 5433.21181954 -5371.72339700
entropy T*S EENTRO = 0.02357273
eigenvalues EBANDS = -592.54705132
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47025840 eV
energy without entropy = -90.49383113 energy(sigma->0) = -90.47811597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8315496E-01 (-0.1313683E-01)
number of electron 49.9999984 magnetization
augmentation part 2.0444209 magnetization
Broyden mixing:
rms(total) = 0.42537E-01 rms(broyden)= 0.42514E-01
rms(prec ) = 0.83331E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5339
2.4086 1.1062 1.1062 1.5145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 828.46989718
-Hartree energ DENC = -2783.20101000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90135271
PAW double counting = 5739.83200938 -5678.39790362
entropy T*S EENTRO = 0.02326227
eigenvalues EBANDS = -577.64986255
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38710343 eV
energy without entropy = -90.41036570 energy(sigma->0) = -90.39485752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4181884E-02 (-0.4597797E-02)
number of electron 49.9999984 magnetization
augmentation part 2.0341263 magnetization
Broyden mixing:
rms(total) = 0.32425E-01 rms(broyden)= 0.32411E-01
rms(prec ) = 0.54113E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5270
2.2279 2.2279 0.9257 1.1267 1.1267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 828.46989718
-Hartree energ DENC = -2791.62182345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26922332
PAW double counting = 5781.37824437 -5719.95893310
entropy T*S EENTRO = 0.02293056
eigenvalues EBANDS = -569.57761162
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38292155 eV
energy without entropy = -90.40585211 energy(sigma->0) = -90.39056507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.4151907E-02 (-0.7991096E-03)
number of electron 49.9999984 magnetization
augmentation part 2.0379106 magnetization
Broyden mixing:
rms(total) = 0.11184E-01 rms(broyden)= 0.11179E-01
rms(prec ) = 0.30448E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5324
2.6363 2.1152 1.0552 1.0552 1.1663 1.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 828.46989718
-Hartree energ DENC = -2792.16722463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19347285
PAW double counting = 5723.04049798 -5661.58601600
entropy T*S EENTRO = 0.02296934
eigenvalues EBANDS = -568.99582137
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38707346 eV
energy without entropy = -90.41004280 energy(sigma->0) = -90.39472990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2550916E-02 (-0.5077111E-03)
number of electron 49.9999984 magnetization
augmentation part 2.0399936 magnetization
Broyden mixing:
rms(total) = 0.11986E-01 rms(broyden)= 0.11981E-01
rms(prec ) = 0.22768E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5242
2.6578 2.6578 1.1580 1.1580 0.9755 1.0312 1.0312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 828.46989718
-Hartree energ DENC = -2794.66287717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27743110
PAW double counting = 5728.02258293 -5666.56070742
entropy T*S EENTRO = 0.02273573
eigenvalues EBANDS = -566.59383792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38962437 eV
energy without entropy = -90.41236010 energy(sigma->0) = -90.39720295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3001923E-02 (-0.1596146E-03)
number of electron 49.9999984 magnetization
augmentation part 2.0386482 magnetization
Broyden mixing:
rms(total) = 0.82757E-02 rms(broyden)= 0.82738E-02
rms(prec ) = 0.14728E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6260
3.2396 2.4154 2.1512 0.9433 1.0863 1.0863 1.0429 1.0429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 828.46989718
-Hartree energ DENC = -2795.79314935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27625547
PAW double counting = 5711.68046246 -5650.21357234
entropy T*S EENTRO = 0.02260718
eigenvalues EBANDS = -565.47027809
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39262630 eV
energy without entropy = -90.41523347 energy(sigma->0) = -90.40016202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2894420E-02 (-0.1006094E-03)
number of electron 49.9999984 magnetization
augmentation part 2.0375263 magnetization
Broyden mixing:
rms(total) = 0.61085E-02 rms(broyden)= 0.61069E-02
rms(prec ) = 0.93061E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7282
4.3197 2.4540 2.4540 1.1788 1.1788 1.0887 0.9183 0.9809 0.9809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 828.46989718
-Hartree energ DENC = -2797.16693356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31794372
PAW double counting = 5724.75485915 -5663.28791218
entropy T*S EENTRO = 0.02252242
eigenvalues EBANDS = -564.14104864
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39552072 eV
energy without entropy = -90.41804313 energy(sigma->0) = -90.40302819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1917604E-02 (-0.3535144E-04)
number of electron 49.9999984 magnetization
augmentation part 2.0369818 magnetization
Broyden mixing:
rms(total) = 0.36043E-02 rms(broyden)= 0.36033E-02
rms(prec ) = 0.56075E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8365
5.4399 2.7113 2.3187 1.6864 1.0471 1.0471 1.1091 1.1091 0.9479 0.9479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 828.46989718
-Hartree energ DENC = -2797.67312828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32562151
PAW double counting = 5722.14386212 -5660.67831907
entropy T*S EENTRO = 0.02245980
eigenvalues EBANDS = -563.64298277
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39743832 eV
energy without entropy = -90.41989812 energy(sigma->0) = -90.40492492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1363755E-02 (-0.5940207E-04)
number of electron 49.9999984 magnetization
augmentation part 2.0386415 magnetization
Broyden mixing:
rms(total) = 0.34977E-02 rms(broyden)= 0.34944E-02
rms(prec ) = 0.47560E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8456
5.8795 2.8412 2.5857 1.7358 1.0337 1.0337 1.1451 1.1451 1.0306 0.9971
0.8743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 828.46989718
-Hartree energ DENC = -2797.54321711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30859774
PAW double counting = 5717.05029377 -5655.58139782
entropy T*S EENTRO = 0.02248735
eigenvalues EBANDS = -563.76061439
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39880208 eV
energy without entropy = -90.42128943 energy(sigma->0) = -90.40629786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.5351100E-03 (-0.1570327E-04)
number of electron 49.9999984 magnetization
augmentation part 2.0382198 magnetization
Broyden mixing:
rms(total) = 0.18084E-02 rms(broyden)= 0.18077E-02
rms(prec ) = 0.23392E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7554
6.0080 2.8192 2.4325 1.7963 1.0410 1.0410 1.1394 1.1394 0.9733 0.9733
0.8509 0.8509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 828.46989718
-Hartree energ DENC = -2797.63865418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31197331
PAW double counting = 5720.38517234 -5658.91791455
entropy T*S EENTRO = 0.02251658
eigenvalues EBANDS = -563.66747907
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39933719 eV
energy without entropy = -90.42185377 energy(sigma->0) = -90.40684271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.7136868E-04 (-0.3175211E-05)
number of electron 49.9999984 magnetization
augmentation part 2.0381209 magnetization
Broyden mixing:
rms(total) = 0.11087E-02 rms(broyden)= 0.11082E-02
rms(prec ) = 0.16312E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8526
6.8076 3.2104 2.5821 2.1102 1.2412 1.1063 1.1063 0.9064 0.9064 1.0624
1.0624 0.9914 0.9914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 828.46989718
-Hartree energ DENC = -2797.62338778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31093494
PAW double counting = 5720.41282913 -5658.94555064
entropy T*S EENTRO = 0.02249833
eigenvalues EBANDS = -563.68178092
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39940855 eV
energy without entropy = -90.42190689 energy(sigma->0) = -90.40690800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 550
total energy-change (2. order) :-0.2483994E-03 (-0.3389873E-05)
number of electron 49.9999984 magnetization
augmentation part 2.0380080 magnetization
Broyden mixing:
rms(total) = 0.58207E-03 rms(broyden)= 0.58146E-03
rms(prec ) = 0.78877E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8699
7.0260 3.7978 2.5668 2.2303 1.5222 1.0161 1.0161 1.0533 1.0533 1.1219
1.1219 0.9373 0.9373 0.7790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 828.46989718
-Hartree energ DENC = -2797.61633063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31002352
PAW double counting = 5721.32511341 -5659.85786620
entropy T*S EENTRO = 0.02245873
eigenvalues EBANDS = -563.68810417
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39965695 eV
energy without entropy = -90.42211569 energy(sigma->0) = -90.40714320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.8113888E-04 (-0.8398695E-06)
number of electron 49.9999984 magnetization
augmentation part 2.0380108 magnetization
Broyden mixing:
rms(total) = 0.40904E-03 rms(broyden)= 0.40896E-03
rms(prec ) = 0.55031E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9065
7.4129 4.0533 2.5748 2.5748 1.6884 0.9930 0.9930 1.0833 1.0833 1.1683
1.1683 1.0409 1.0409 0.9113 0.8115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 828.46989718
-Hartree energ DENC = -2797.60135983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30907563
PAW double counting = 5721.23194893 -5659.76453115
entropy T*S EENTRO = 0.02245604
eigenvalues EBANDS = -563.70237609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39973809 eV
energy without entropy = -90.42219413 energy(sigma->0) = -90.40722344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.5350684E-04 (-0.7090218E-06)
number of electron 49.9999984 magnetization
augmentation part 2.0379842 magnetization
Broyden mixing:
rms(total) = 0.25187E-03 rms(broyden)= 0.25182E-03
rms(prec ) = 0.32654E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9277
7.6822 4.5292 2.7539 2.4615 1.9946 1.0439 1.0439 1.0826 1.0826 1.2642
1.1362 1.1362 0.9832 0.9832 0.8940 0.7726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 828.46989718
-Hartree energ DENC = -2797.59120835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30893228
PAW double counting = 5721.20759884 -5659.74023238
entropy T*S EENTRO = 0.02246197
eigenvalues EBANDS = -563.71239234
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39979160 eV
energy without entropy = -90.42225357 energy(sigma->0) = -90.40727892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1233347E-04 (-0.3557100E-06)
number of electron 49.9999984 magnetization
augmentation part 2.0379557 magnetization
Broyden mixing:
rms(total) = 0.30583E-03 rms(broyden)= 0.30572E-03
rms(prec ) = 0.36222E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8477
7.6889 4.5191 2.7585 2.3878 2.0053 1.0329 1.0329 1.0757 1.0757 1.1928
1.1045 1.1045 0.9825 0.9825 0.8734 0.7973 0.7973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 828.46989718
-Hartree energ DENC = -2797.59538287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30934716
PAW double counting = 5721.24253828 -5659.77526771
entropy T*S EENTRO = 0.02246875
eigenvalues EBANDS = -563.70855591
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39980393 eV
energy without entropy = -90.42227268 energy(sigma->0) = -90.40729352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2089474E-05 (-0.1006020E-06)
number of electron 49.9999984 magnetization
augmentation part 2.0379557 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 828.46989718
-Hartree energ DENC = -2797.59654347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30935483
PAW double counting = 5721.01485086 -5659.54755516
entropy T*S EENTRO = 0.02246633
eigenvalues EBANDS = -563.70742779
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39980602 eV
energy without entropy = -90.42227235 energy(sigma->0) = -90.40729480
--------------------------------------------------------------------------------------------------------
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 -79.7396 2 -79.7249 3 -79.6069 4 -79.6501 5 -93.1444
6 -93.1459 7 -92.9260 8 -92.8639 9 -39.7066 10 -39.6508
11 -39.6467 12 -39.6490 13 -39.5221 14 -39.5239 15 -39.8439
16 -39.8582 17 -39.8504 18 -43.8938
E-fermi : -5.8305 XC(G=0): -2.6775 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2066 2.00000
2 -24.0262 2.00000
3 -23.6714 2.00000
4 -23.3471 2.00000
5 -14.1332 2.00000
6 -13.3283 2.00000
7 -12.6322 2.00000
8 -11.6198 2.00000
9 -10.5691 2.00000
10 -9.7142 2.00000
11 -9.4787 2.00000
12 -9.2477 2.00000
13 -9.0191 2.00000
14 -8.6589 2.00000
15 -8.4432 2.00000
16 -8.2152 2.00000
17 -7.9903 2.00000
18 -7.6952 2.00000
19 -7.1529 2.00000
20 -6.8377 2.00000
21 -6.7580 2.00000
22 -6.5692 2.00000
23 -6.3920 2.00053
24 -6.1536 2.04469
25 -5.9793 1.94874
26 -0.1473 0.00000
27 0.0836 0.00000
28 0.5048 0.00000
29 0.6005 0.00000
30 0.6951 0.00000
31 1.0875 0.00000
32 1.4080 0.00000
33 1.4780 0.00000
34 1.5534 0.00000
35 1.7185 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2071 2.00000
2 -24.0267 2.00000
3 -23.6720 2.00000
4 -23.3477 2.00000
5 -14.1335 2.00000
6 -13.3287 2.00000
7 -12.6327 2.00000
8 -11.6201 2.00000
9 -10.5688 2.00000
10 -9.7138 2.00000
11 -9.4814 2.00000
12 -9.2479 2.00000
13 -9.0187 2.00000
14 -8.6594 2.00000
15 -8.4435 2.00000
16 -8.2144 2.00000
17 -7.9912 2.00000
18 -7.6963 2.00000
19 -7.1554 2.00000
20 -6.8392 2.00000
21 -6.7585 2.00000
22 -6.5702 2.00000
23 -6.3944 2.00049
24 -6.1467 2.04789
25 -5.9862 1.96886
26 -0.1141 0.00000
27 0.1566 0.00000
28 0.5523 0.00000
29 0.6232 0.00000
30 0.7424 0.00000
31 0.8665 0.00000
32 1.2445 0.00000
33 1.4357 0.00000
34 1.6221 0.00000
35 1.7117 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2070 2.00000
2 -24.0268 2.00000
3 -23.6720 2.00000
4 -23.3476 2.00000
5 -14.1332 2.00000
6 -13.3286 2.00000
7 -12.6334 2.00000
8 -11.6204 2.00000
9 -10.5668 2.00000
10 -9.7164 2.00000
11 -9.4791 2.00000
12 -9.2486 2.00000
13 -9.0191 2.00000
14 -8.6581 2.00000
15 -8.4437 2.00000
16 -8.2176 2.00000
17 -7.9938 2.00000
18 -7.6941 2.00000
19 -7.1530 2.00000
20 -6.8403 2.00000
21 -6.7602 2.00000
22 -6.5718 2.00000
23 -6.3892 2.00057
24 -6.1546 2.04421
25 -5.9761 1.93873
26 -0.1345 0.00000
27 0.1787 0.00000
28 0.5031 0.00000
29 0.5971 0.00000
30 0.8370 0.00000
31 0.9908 0.00000
32 1.0405 0.00000
33 1.4107 0.00000
34 1.5570 0.00000
35 1.6817 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2071 2.00000
2 -24.0267 2.00000
3 -23.6720 2.00000
4 -23.3476 2.00000
5 -14.1335 2.00000
6 -13.3284 2.00000
7 -12.6328 2.00000
8 -11.6204 2.00000
9 -10.5690 2.00000
10 -9.7148 2.00000
11 -9.4792 2.00000
12 -9.2495 2.00000
13 -9.0180 2.00000
14 -8.6587 2.00000
15 -8.4439 2.00000
16 -8.2161 2.00000
17 -7.9915 2.00000
18 -7.6955 2.00000
19 -7.1546 2.00000
20 -6.8372 2.00000
21 -6.7583 2.00000
22 -6.5699 2.00000
23 -6.3933 2.00051
24 -6.1548 2.04413
25 -5.9798 1.95013
26 -0.1190 0.00000
27 0.1562 0.00000
28 0.5058 0.00000
29 0.5751 0.00000
30 0.7617 0.00000
31 0.9939 0.00000
32 1.1625 0.00000
33 1.4383 0.00000
34 1.5419 0.00000
35 1.6650 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2071 2.00000
2 -24.0268 2.00000
3 -23.6719 2.00000
4 -23.3476 2.00000
5 -14.1332 2.00000
6 -13.3285 2.00000
7 -12.6336 2.00000
8 -11.6202 2.00000
9 -10.5662 2.00000
10 -9.7155 2.00000
11 -9.4815 2.00000
12 -9.2484 2.00000
13 -9.0182 2.00000
14 -8.6581 2.00000
15 -8.4437 2.00000
16 -8.2165 2.00000
17 -7.9940 2.00000
18 -7.6944 2.00000
19 -7.1548 2.00000
20 -6.8408 2.00000
21 -6.7598 2.00000
22 -6.5716 2.00000
23 -6.3907 2.00054
24 -6.1471 2.04769
25 -5.9824 1.95816
26 -0.0998 0.00000
27 0.2153 0.00000
28 0.5315 0.00000
29 0.6932 0.00000
30 0.8172 0.00000
31 0.9449 0.00000
32 1.1560 0.00000
33 1.2792 0.00000
34 1.4682 0.00000
35 1.5874 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2071 2.00000
2 -24.0267 2.00000
3 -23.6720 2.00000
4 -23.3475 2.00000
5 -14.1333 2.00000
6 -13.3282 2.00000
7 -12.6336 2.00000
8 -11.6205 2.00000
9 -10.5664 2.00000
10 -9.7166 2.00000
11 -9.4792 2.00000
12 -9.2500 2.00000
13 -9.0174 2.00000
14 -8.6572 2.00000
15 -8.4441 2.00000
16 -8.2181 2.00000
17 -7.9944 2.00000
18 -7.6937 2.00000
19 -7.1539 2.00000
20 -6.8387 2.00000
21 -6.7598 2.00000
22 -6.5717 2.00000
23 -6.3896 2.00056
24 -6.1553 2.04391
25 -5.9758 1.93775
26 -0.1165 0.00000
27 0.2154 0.00000
28 0.5511 0.00000
29 0.6312 0.00000
30 0.8104 0.00000
31 0.9948 0.00000
32 1.1074 0.00000
33 1.2312 0.00000
34 1.5008 0.00000
35 1.6452 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2071 2.00000
2 -24.0267 2.00000
3 -23.6719 2.00000
4 -23.3476 2.00000
5 -14.1335 2.00000
6 -13.3284 2.00000
7 -12.6329 2.00000
8 -11.6202 2.00000
9 -10.5685 2.00000
10 -9.7140 2.00000
11 -9.4814 2.00000
12 -9.2492 2.00000
13 -9.0172 2.00000
14 -8.6584 2.00000
15 -8.4439 2.00000
16 -8.2151 2.00000
17 -7.9916 2.00000
18 -7.6957 2.00000
19 -7.1565 2.00000
20 -6.8378 2.00000
21 -6.7582 2.00000
22 -6.5700 2.00000
23 -6.3949 2.00049
24 -6.1468 2.04782
25 -5.9863 1.96899
26 -0.0938 0.00000
27 0.2029 0.00000
28 0.5797 0.00000
29 0.6338 0.00000
30 0.7759 0.00000
31 0.9893 0.00000
32 1.2179 0.00000
33 1.3051 0.00000
34 1.4186 0.00000
35 1.6072 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2066 2.00000
2 -24.0264 2.00000
3 -23.6716 2.00000
4 -23.3472 2.00000
5 -14.1331 2.00000
6 -13.3280 2.00000
7 -12.6335 2.00000
8 -11.6199 2.00000
9 -10.5657 2.00000
10 -9.7154 2.00000
11 -9.4812 2.00000
12 -9.2494 2.00000
13 -9.0163 2.00000
14 -8.6566 2.00000
15 -8.4436 2.00000
16 -8.2166 2.00000
17 -7.9942 2.00000
18 -7.6934 2.00000
19 -7.1552 2.00000
20 -6.8390 2.00000
21 -6.7590 2.00000
22 -6.5711 2.00000
23 -6.3908 2.00054
24 -6.1468 2.04784
25 -5.9818 1.95622
26 -0.0749 0.00000
27 0.2469 0.00000
28 0.5088 0.00000
29 0.6959 0.00000
30 0.9118 0.00000
31 1.0738 0.00000
32 1.1213 0.00000
33 1.2946 0.00000
34 1.3644 0.00000
35 1.5142 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
13.691 -16.776 -0.028 -0.017 0.000 0.035 0.021 -0.000
-16.776 20.585 0.036 0.021 -0.000 -0.045 -0.027 0.000
-0.028 0.036 -10.256 0.026 -0.048 12.670 -0.035 0.064
-0.017 0.021 0.026 -10.272 0.069 -0.035 12.691 -0.092
0.000 -0.000 -0.048 0.069 -10.343 0.064 -0.092 12.786
0.035 -0.045 12.670 -0.035 0.064 -15.572 0.047 -0.087
0.021 -0.027 -0.035 12.691 -0.092 0.047 -15.599 0.124
-0.000 0.000 0.064 -0.092 12.786 -0.087 0.124 -15.727
total augmentation occupancy for first ion, spin component: 1
3.028 0.583 0.098 0.056 0.001 0.039 0.023 0.000
0.583 0.140 0.090 0.053 -0.001 0.017 0.010 0.000
0.098 0.090 2.278 -0.052 0.099 0.281 -0.036 0.066
0.056 0.053 -0.052 2.316 -0.141 -0.035 0.304 -0.095
0.001 -0.001 0.099 -0.141 2.451 0.066 -0.095 0.399
0.039 0.017 0.281 -0.035 0.066 0.039 -0.010 0.019
0.023 0.010 -0.036 0.304 -0.095 -0.010 0.046 -0.027
0.000 0.000 0.066 -0.095 0.399 0.019 -0.027 0.074
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 10.29326 824.86803 -6.69346 11.40930 -166.85798 -604.36211
Hartree 746.14730 1283.39951 768.03819 -24.38536 -95.01234 -425.37424
E(xc) -204.06771 -203.52957 -204.28301 0.16889 -0.17730 -0.34585
Local -1331.47879 -2667.34174 -1353.29759 23.99967 252.83486 1013.52746
n-local 17.03909 16.67899 16.29532 0.32087 -0.47915 -0.44267
augment 6.90174 6.75560 8.00542 -0.65647 0.45042 0.66180
Kinetic 744.09723 728.80518 761.12651 -11.13072 8.81779 16.17131
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5348204 -2.8309472 -3.2755607 -0.2738237 -0.4237072 -0.1642930
in kB -5.6634091 -4.5356794 -5.2480290 -0.4387141 -0.6788541 -0.2632266
external PRESSURE = -5.1490392 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
-----------------------------------------------------------------------------------------------
-.321E+02 0.151E+03 0.557E+02 0.321E+02 -.163E+03 -.625E+02 -.181E+00 0.114E+02 0.686E+01 0.442E-03 -.458E-03 -.488E-04
-.142E+02 -.430E+02 0.122E+03 -.167E+01 0.390E+02 -.133E+03 0.159E+02 0.388E+01 0.106E+02 -.166E-03 -.483E-04 -.611E-05
0.152E+02 0.725E+02 -.160E+03 -.470E+01 -.779E+02 0.176E+03 -.104E+02 0.520E+01 -.162E+02 0.223E-03 -.187E-03 0.830E-03
0.109E+03 -.153E+03 0.503E+02 -.143E+03 0.157E+03 -.690E+02 0.335E+02 -.374E+01 0.185E+02 0.804E-04 0.509E-03 0.306E-03
0.909E+02 0.146E+03 -.719E+00 -.935E+02 -.148E+03 0.517E+00 0.267E+01 0.286E+01 0.205E+00 -.116E-03 0.155E-03 0.752E-03
-.154E+03 0.641E+02 0.299E+02 0.158E+03 -.651E+02 -.298E+02 -.370E+01 0.104E+01 -.180E+00 -.129E-03 0.796E-03 -.279E-03
0.854E+02 -.463E+02 -.141E+03 -.869E+02 0.480E+02 0.143E+03 0.140E+01 -.178E+01 -.181E+01 0.239E-03 -.511E-03 0.140E-03
-.489E+02 -.141E+03 0.440E+02 0.491E+02 0.144E+03 -.442E+02 -.210E+00 -.308E+01 0.229E+00 -.206E-03 -.800E-03 0.201E-03
0.165E+01 0.456E+02 -.216E+02 -.120E+01 -.484E+02 0.231E+02 -.443E+00 0.280E+01 -.148E+01 -.305E-04 -.118E-03 0.910E-04
0.437E+02 0.175E+02 0.258E+02 -.462E+02 -.176E+02 -.276E+02 0.255E+01 0.451E-01 0.183E+01 -.723E-04 -.481E-04 0.559E-04
-.292E+02 0.290E+02 0.347E+02 0.304E+02 -.307E+02 -.370E+02 -.125E+01 0.176E+01 0.235E+01 0.795E-05 -.612E-04 -.322E-04
-.433E+02 0.959E+00 -.276E+02 0.453E+02 -.450E+00 0.298E+02 -.205E+01 -.510E+00 -.229E+01 0.401E-04 0.315E-05 0.667E-04
0.481E+02 0.378E+00 -.188E+02 -.511E+02 -.733E+00 0.192E+02 0.313E+01 0.379E+00 -.402E+00 -.694E-04 -.269E-04 0.286E-04
-.100E+02 -.193E+02 -.444E+02 0.114E+02 0.203E+02 0.469E+02 -.144E+01 -.106E+01 -.256E+01 0.361E-04 0.304E-04 0.345E-04
0.238E+02 -.293E+02 0.210E+02 -.266E+02 0.308E+02 -.220E+02 0.270E+01 -.138E+01 0.938E+00 -.616E-05 0.627E-04 0.260E-04
-.306E+02 -.186E+02 0.277E+02 0.329E+02 0.192E+02 -.298E+02 -.231E+01 -.588E+00 0.203E+01 0.792E-05 0.499E-04 -.213E-04
-.202E+02 -.279E+02 -.253E+02 0.210E+02 0.290E+02 0.280E+02 -.825E+00 -.108E+01 -.271E+01 -.407E-04 0.353E-04 0.527E-04
-.673E+02 -.601E+02 0.108E+02 0.740E+02 0.637E+02 -.121E+02 -.703E+01 -.367E+01 0.139E+01 0.158E-03 0.126E-03 0.282E-04
-----------------------------------------------------------------------------------------------
-.320E+02 -.125E+02 -.173E+02 0.142E-13 0.135E-12 0.124E-13 0.321E+02 0.125E+02 0.173E+02 0.399E-03 -.492E-03 0.222E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.56375 2.67478 4.87985 -0.153681 -0.068046 0.071853
5.34050 4.93903 3.65530 0.066250 -0.098074 0.019207
3.10925 3.56969 6.99303 0.074550 -0.181281 -0.164155
2.54554 6.09925 6.08370 0.378325 0.278824 -0.175427
3.25917 2.40327 5.83859 0.017072 0.177292 0.002675
5.83505 3.50022 4.27636 0.125405 0.011275 -0.019843
2.41732 5.02668 7.32972 -0.116570 -0.052471 0.268146
5.64378 6.55555 3.56147 -0.001858 -0.039830 0.082855
3.46587 1.10274 6.52513 0.005189 -0.003848 0.026573
2.04375 2.38263 4.97114 0.045639 -0.000183 0.034545
6.42192 2.68112 3.18132 -0.022845 0.031097 0.030404
6.82086 3.75392 5.37176 -0.033013 -0.000339 -0.040030
0.95108 4.84469 7.51915 0.079354 0.023333 -0.004014
3.10917 5.53699 8.55283 -0.054851 -0.044439 -0.078307
4.38569 7.21041 3.12703 -0.067531 0.098227 -0.052546
6.74236 6.83327 2.59566 0.020825 0.017168 -0.026664
6.03287 7.08308 4.91082 -0.018477 -0.013132 -0.026872
3.41295 6.52787 5.93772 -0.343783 -0.135573 0.051600
-----------------------------------------------------------------------------------
total drift: 0.015060 -0.001096 0.007520
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3998060223 eV
energy without entropy= -90.4222723537 energy(sigma->0) = -90.40729480
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.984 0.004 4.221
2 1.235 2.972 0.005 4.212
3 1.237 2.968 0.005 4.211
4 1.246 2.940 0.010 4.197
5 0.670 0.952 0.304 1.926
6 0.669 0.958 0.311 1.939
7 0.675 0.962 0.300 1.938
8 0.688 0.982 0.204 1.874
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 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
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 0.150 0.001 0.000 0.151
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.17 15.73 1.15 26.04
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 161.725
User time (sec): 160.818
System time (sec): 0.908
Elapsed time (sec): 161.911
Maximum memory used (kb): 888136.
Average memory used (kb): N/A
Minor page faults: 161589
Major page faults: 0
Voluntary context switches: 3642