iterations/neb0_image05_iter233_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 07:22:21
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 0.473 0.255 0.492- 6 1.64 5 1.64
2 0.575 0.503 0.511- 6 1.65 8 1.66
3 0.270 0.366 0.630- 5 1.64 7 1.64
4 0.173 0.605 0.530- 18 0.98 7 1.65
5 0.326 0.229 0.559- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.607 0.347 0.470- 11 1.50 12 1.50 1 1.64 2 1.65
7 0.236 0.523 0.660- 13 1.48 14 1.48 3 1.64 4 1.65
8 0.572 0.658 0.451- 15 1.49 17 1.51 16 1.51 2 1.66
9 0.338 0.123 0.663- 5 1.49
10 0.232 0.183 0.453- 5 1.49
11 0.648 0.336 0.327- 6 1.50
12 0.714 0.292 0.559- 6 1.50
13 0.138 0.528 0.770- 7 1.48
14 0.363 0.592 0.692- 7 1.48
15 0.504 0.746 0.550- 8 1.49
16 0.491 0.654 0.324- 8 1.51
17 0.712 0.708 0.426- 8 1.51
18 0.241 0.624 0.463- 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)
0.473349140 0.254907550 0.492174680
0.574766560 0.503426950 0.511278500
0.270197610 0.365849540 0.629866870
0.172763480 0.604979950 0.530424690
0.325972870 0.228776260 0.559451000
0.606555340 0.347182280 0.470254490
0.235864350 0.523379220 0.659560500
0.571643720 0.658301990 0.451206380
0.337878500 0.123013050 0.663350510
0.231640490 0.182648040 0.453370020
0.647831720 0.336421140 0.326920870
0.713551380 0.292352210 0.559196070
0.137523310 0.527621270 0.769539960
0.363245250 0.592185170 0.691768050
0.504019180 0.746258800 0.550066850
0.490838840 0.653661660 0.323896070
0.711500270 0.708002240 0.426143170
0.240944000 0.623550740 0.462589520
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)
0.47334914 0.25490755 0.49217468
0.57476656 0.50342695 0.51127850
0.27019761 0.36584954 0.62986687
0.17276348 0.60497995 0.53042469
0.32597287 0.22877626 0.55945100
0.60655534 0.34718228 0.47025449
0.23586435 0.52337922 0.65956050
0.57164372 0.65830199 0.45120638
0.33787850 0.12301305 0.66335051
0.23164049 0.18264804 0.45337002
0.64783172 0.33642114 0.32692087
0.71355138 0.29235221 0.55919607
0.13752331 0.52762127 0.76953996
0.36324525 0.59218517 0.69176805
0.50401918 0.74625880 0.55006685
0.49083884 0.65366166 0.32389607
0.71150027 0.70800224 0.42614317
0.24094400 0.62355074 0.46258952
position of ions in cartesian coordinates (Angst):
4.73349140 2.54907550 4.92174680
5.74766560 5.03426950 5.11278500
2.70197610 3.65849540 6.29866870
1.72763480 6.04979950 5.30424690
3.25972870 2.28776260 5.59451000
6.06555340 3.47182280 4.70254490
2.35864350 5.23379220 6.59560500
5.71643720 6.58301990 4.51206380
3.37878500 1.23013050 6.63350510
2.31640490 1.82648040 4.53370020
6.47831720 3.36421140 3.26920870
7.13551380 2.92352210 5.59196070
1.37523310 5.27621270 7.69539960
3.63245250 5.92185170 6.91768050
5.04019180 7.46258800 5.50066850
4.90838840 6.53661660 3.23896070
7.11500270 7.08002240 4.26143170
2.40944000 6.23550740 4.62589520
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1351
Maximum index for augmentation-charges 4069 (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) : 0.3675771E+03 (-0.1429930E+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 = 911.63515065
-Hartree energ DENC = -2706.96915021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87251926
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00338333
eigenvalues EBANDS = -269.68965161
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.57706940 eV
energy without entropy = 367.57368608 energy(sigma->0) = 367.57594163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3640670E+03 (-0.3492894E+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 = 911.63515065
-Hartree energ DENC = -2706.96915021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87251926
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00173280
eigenvalues EBANDS = -633.75497273
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.51009775 eV
energy without entropy = 3.50836496 energy(sigma->0) = 3.50952015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9900871E+02 (-0.9866211E+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 = 911.63515065
-Hartree energ DENC = -2706.96915021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87251926
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01431552
eigenvalues EBANDS = -732.77626478
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.49861158 eV
energy without entropy = -95.51292710 energy(sigma->0) = -95.50338342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4558847E+01 (-0.4547217E+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 = 911.63515065
-Hartree energ DENC = -2706.96915021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87251926
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01598467
eigenvalues EBANDS = -737.33678114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.05745878 eV
energy without entropy = -100.07344345 energy(sigma->0) = -100.06278700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8879976E-01 (-0.8876110E-01)
number of electron 49.9999941 magnetization
augmentation part 2.6684616 magnetization
Broyden mixing:
rms(total) = 0.22156E+01 rms(broyden)= 0.22145E+01
rms(prec ) = 0.27251E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.63515065
-Hartree energ DENC = -2706.96915021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87251926
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01578033
eigenvalues EBANDS = -737.42537655
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.14625854 eV
energy without entropy = -100.16203887 energy(sigma->0) = -100.15151865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8572481E+01 (-0.3106615E+01)
number of electron 49.9999950 magnetization
augmentation part 2.1025734 magnetization
Broyden mixing:
rms(total) = 0.11647E+01 rms(broyden)= 0.11643E+01
rms(prec ) = 0.12985E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1646
1.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.63515065
-Hartree energ DENC = -2809.37236541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60741881
PAW double counting = 3097.79818006 -3036.19890590
entropy T*S EENTRO = 0.02364815
eigenvalues EBANDS = -631.70205475
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.57377719 eV
energy without entropy = -91.59742534 energy(sigma->0) = -91.58165991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8198661E+00 (-0.1746493E+00)
number of electron 49.9999950 magnetization
augmentation part 2.0202109 magnetization
Broyden mixing:
rms(total) = 0.48183E+00 rms(broyden)= 0.48177E+00
rms(prec ) = 0.58782E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2661
1.1301 1.4021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.63515065
-Hartree energ DENC = -2835.03427301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.66212406
PAW double counting = 4697.63704369 -4636.13201242
entropy T*S EENTRO = 0.02378016
eigenvalues EBANDS = -607.18087540
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75391109 eV
energy without entropy = -90.77769125 energy(sigma->0) = -90.76183781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3783671E+00 (-0.5499116E-01)
number of electron 49.9999950 magnetization
augmentation part 2.0420756 magnetization
Broyden mixing:
rms(total) = 0.16523E+00 rms(broyden)= 0.16521E+00
rms(prec ) = 0.22717E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4648
2.1928 1.1008 1.1008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.63515065
-Hartree energ DENC = -2850.37092831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.91283215
PAW double counting = 5422.67655469 -5361.18077698
entropy T*S EENTRO = 0.02543977
eigenvalues EBANDS = -592.70896710
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37554394 eV
energy without entropy = -90.40098371 energy(sigma->0) = -90.38402387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8672655E-01 (-0.1291465E-01)
number of electron 49.9999950 magnetization
augmentation part 2.0448071 magnetization
Broyden mixing:
rms(total) = 0.43251E-01 rms(broyden)= 0.43228E-01
rms(prec ) = 0.86544E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5078
2.3755 1.1064 1.1064 1.4428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.63515065
-Hartree energ DENC = -2866.13701666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91390353
PAW double counting = 5721.44105675 -5660.00388899
entropy T*S EENTRO = 0.02533659
eigenvalues EBANDS = -577.79851045
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28881739 eV
energy without entropy = -90.31415398 energy(sigma->0) = -90.29726292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7325216E-02 (-0.3870746E-02)
number of electron 49.9999950 magnetization
augmentation part 2.0352982 magnetization
Broyden mixing:
rms(total) = 0.30660E-01 rms(broyden)= 0.30646E-01
rms(prec ) = 0.55423E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5504
2.2674 2.2674 0.9378 1.1397 1.1397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.63515065
-Hartree energ DENC = -2874.15047612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25221702
PAW double counting = 5758.35312342 -5696.92950533
entropy T*S EENTRO = 0.02503750
eigenvalues EBANDS = -570.10219051
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28149218 eV
energy without entropy = -90.30652968 energy(sigma->0) = -90.28983801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3766711E-02 (-0.6198040E-03)
number of electron 49.9999950 magnetization
augmentation part 2.0387186 magnetization
Broyden mixing:
rms(total) = 0.11796E-01 rms(broyden)= 0.11792E-01
rms(prec ) = 0.32587E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5403
2.5421 2.1747 0.9847 1.1587 1.1907 1.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.63515065
-Hartree energ DENC = -2875.66553681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21127134
PAW double counting = 5702.13727282 -5640.67813585
entropy T*S EENTRO = 0.02522939
eigenvalues EBANDS = -568.58566162
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28525889 eV
energy without entropy = -90.31048828 energy(sigma->0) = -90.29366868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.2133367E-02 (-0.4247690E-03)
number of electron 49.9999950 magnetization
augmentation part 2.0402372 magnetization
Broyden mixing:
rms(total) = 0.12211E-01 rms(broyden)= 0.12196E-01
rms(prec ) = 0.24532E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4494
2.5591 2.5591 1.1427 1.1427 1.0806 0.8307 0.8307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.63515065
-Hartree energ DENC = -2878.30904444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29801849
PAW double counting = 5708.40714548 -5646.94224163
entropy T*S EENTRO = 0.02452914
eigenvalues EBANDS = -566.03610114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28739225 eV
energy without entropy = -90.31192140 energy(sigma->0) = -90.29556863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2090863E-02 (-0.4621170E-04)
number of electron 49.9999950 magnetization
augmentation part 2.0401612 magnetization
Broyden mixing:
rms(total) = 0.10130E-01 rms(broyden)= 0.10122E-01
rms(prec ) = 0.19230E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4940
3.0168 2.4791 1.2277 1.2277 1.1993 1.1993 0.8880 0.7137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.63515065
-Hartree energ DENC = -2879.12522253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29775507
PAW double counting = 5697.05284071 -5635.58283337
entropy T*S EENTRO = 0.02513152
eigenvalues EBANDS = -565.22745636
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28948312 eV
energy without entropy = -90.31461464 energy(sigma->0) = -90.29786029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3725141E-02 (-0.3713839E-03)
number of electron 49.9999950 magnetization
augmentation part 2.0366050 magnetization
Broyden mixing:
rms(total) = 0.10117E-01 rms(broyden)= 0.10109E-01
rms(prec ) = 0.15361E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5809
3.8622 2.4909 2.2241 1.1124 1.1124 0.9669 0.8989 0.8989 0.6614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.63515065
-Hartree energ DENC = -2880.80881397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33823032
PAW double counting = 5703.14473010 -5641.67819769
entropy T*S EENTRO = 0.02505704
eigenvalues EBANDS = -563.58451588
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29320826 eV
energy without entropy = -90.31826529 energy(sigma->0) = -90.30156060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 706
total energy-change (2. order) :-0.1848010E-02 (-0.7444114E-04)
number of electron 49.9999950 magnetization
augmentation part 2.0370054 magnetization
Broyden mixing:
rms(total) = 0.64400E-02 rms(broyden)= 0.64374E-02
rms(prec ) = 0.93767E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6354
4.6058 2.4985 2.4985 0.9158 0.9158 1.1524 1.1524 1.0916 0.7616 0.7616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.63515065
-Hartree energ DENC = -2881.40985775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34319685
PAW double counting = 5702.69021926 -5641.22038471
entropy T*S EENTRO = 0.02484367
eigenvalues EBANDS = -562.99337543
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29505627 eV
energy without entropy = -90.31989994 energy(sigma->0) = -90.30333749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1943815E-02 (-0.1093760E-03)
number of electron 49.9999950 magnetization
augmentation part 2.0384640 magnetization
Broyden mixing:
rms(total) = 0.27623E-02 rms(broyden)= 0.27539E-02
rms(prec ) = 0.45459E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7348
5.7569 2.7544 2.3331 1.6647 1.0892 1.0892 0.9025 0.9025 0.9482 0.9233
0.7186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.63515065
-Hartree energ DENC = -2881.59478636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34022345
PAW double counting = 5701.05287241 -5639.58256284
entropy T*S EENTRO = 0.02483603
eigenvalues EBANDS = -562.80788462
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29700008 eV
energy without entropy = -90.32183611 energy(sigma->0) = -90.30527876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1224541E-02 (-0.1716803E-04)
number of electron 49.9999950 magnetization
augmentation part 2.0388976 magnetization
Broyden mixing:
rms(total) = 0.32806E-02 rms(broyden)= 0.32800E-02
rms(prec ) = 0.44060E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7430
6.1038 2.8057 2.4019 1.7179 0.9197 0.9197 1.1576 1.1576 1.0494 1.0494
0.9111 0.7226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.63515065
-Hartree energ DENC = -2881.49773193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32668978
PAW double counting = 5696.79706040 -5635.32583642
entropy T*S EENTRO = 0.02483128
eigenvalues EBANDS = -562.89353957
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29822462 eV
energy without entropy = -90.32305590 energy(sigma->0) = -90.30650172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 706
total energy-change (2. order) :-0.6646596E-03 (-0.8522672E-05)
number of electron 49.9999950 magnetization
augmentation part 2.0389857 magnetization
Broyden mixing:
rms(total) = 0.18860E-02 rms(broyden)= 0.18857E-02
rms(prec ) = 0.25473E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8357
6.8586 3.3851 2.3550 2.3550 1.3927 0.9656 0.9656 1.0796 1.0796 0.9199
0.9199 0.8744 0.7138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.63515065
-Hartree energ DENC = -2881.50720185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32532894
PAW double counting = 5699.95112934 -5638.47951165
entropy T*S EENTRO = 0.02486511
eigenvalues EBANDS = -562.88380101
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29888928 eV
energy without entropy = -90.32375440 energy(sigma->0) = -90.30717765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2670615E-03 (-0.8194279E-05)
number of electron 49.9999950 magnetization
augmentation part 2.0385676 magnetization
Broyden mixing:
rms(total) = 0.87337E-03 rms(broyden)= 0.87178E-03
rms(prec ) = 0.11728E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8420
7.2571 3.6800 2.5559 2.3237 1.3527 1.0182 1.0182 0.9643 0.9643 1.0831
1.0831 0.8816 0.8816 0.7245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.63515065
-Hartree energ DENC = -2881.53216726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32607282
PAW double counting = 5701.52413139 -5640.05326459
entropy T*S EENTRO = 0.02487205
eigenvalues EBANDS = -562.85910259
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29915635 eV
energy without entropy = -90.32402839 energy(sigma->0) = -90.30744703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 490
total energy-change (2. order) :-0.7791683E-04 (-0.1099634E-05)
number of electron 49.9999950 magnetization
augmentation part 2.0384652 magnetization
Broyden mixing:
rms(total) = 0.42311E-03 rms(broyden)= 0.42281E-03
rms(prec ) = 0.59350E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8824
7.5350 4.0038 2.6473 2.3517 1.8752 1.0310 1.0310 1.1405 1.1405 0.9662
0.9662 1.0775 0.8850 0.8597 0.7251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.63515065
-Hartree energ DENC = -2881.53995426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32659120
PAW double counting = 5701.54581982 -5640.07525216
entropy T*S EENTRO = 0.02487077
eigenvalues EBANDS = -562.85161146
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29923426 eV
energy without entropy = -90.32410503 energy(sigma->0) = -90.30752452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.6979682E-04 (-0.1479628E-05)
number of electron 49.9999950 magnetization
augmentation part 2.0383222 magnetization
Broyden mixing:
rms(total) = 0.64552E-03 rms(broyden)= 0.64533E-03
rms(prec ) = 0.81828E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9013
7.8872 4.2388 2.7800 2.4232 1.8792 1.5799 1.0646 1.0646 0.9432 0.9432
1.1046 1.1046 0.8967 0.8965 0.8965 0.7181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.63515065
-Hartree energ DENC = -2881.55600335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32804382
PAW double counting = 5701.70380847 -5640.23363446
entropy T*S EENTRO = 0.02487620
eigenvalues EBANDS = -562.83669658
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29930406 eV
energy without entropy = -90.32418026 energy(sigma->0) = -90.30759613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1102571E-04 (-0.2328177E-06)
number of electron 49.9999950 magnetization
augmentation part 2.0383377 magnetization
Broyden mixing:
rms(total) = 0.41486E-03 rms(broyden)= 0.41485E-03
rms(prec ) = 0.52584E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9193
7.8880 4.6558 2.6448 2.6448 1.9576 1.9576 1.1268 1.1268 0.9943 0.9943
1.0973 1.0973 0.9986 0.9986 0.7229 0.8914 0.8315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.63515065
-Hartree energ DENC = -2881.54015022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32718248
PAW double counting = 5701.20438500 -5639.73408587
entropy T*S EENTRO = 0.02487550
eigenvalues EBANDS = -562.85182380
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29931508 eV
energy without entropy = -90.32419058 energy(sigma->0) = -90.30760692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.4025675E-05 (-0.6556410E-06)
number of electron 49.9999950 magnetization
augmentation part 2.0383377 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 911.63515065
-Hartree energ DENC = -2881.52527080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32631790
PAW double counting = 5700.71089467 -5639.24035891
entropy T*S EENTRO = 0.02487217
eigenvalues EBANDS = -562.86607599
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29931911 eV
energy without entropy = -90.32419128 energy(sigma->0) = -90.30760983
--------------------------------------------------------------------------------------------------------
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 -79.7781 2 -79.7691 3 -79.5845 4 -79.4999 5 -93.1539
6 -93.2103 7 -92.7784 8 -92.9637 9 -39.6580 10 -39.6801
11 -39.7472 12 -39.6531 13 -39.5633 14 -39.2341 15 -39.9305
16 -39.8773 17 -39.8501 18 -43.7829
E-fermi : -5.7771 XC(G=0): -2.6398 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2022 2.00000
2 -23.9856 2.00000
3 -23.6556 2.00000
4 -23.3261 2.00000
5 -14.1241 2.00000
6 -13.3981 2.00000
7 -12.4841 2.00000
8 -11.5462 2.00000
9 -10.5639 2.00000
10 -9.6986 2.00000
11 -9.6047 2.00000
12 -9.2718 2.00000
13 -8.9186 2.00000
14 -8.7647 2.00000
15 -8.4231 2.00000
16 -8.1008 2.00000
17 -7.8413 2.00000
18 -7.7982 2.00000
19 -7.2729 2.00000
20 -6.8888 2.00000
21 -6.7613 2.00000
22 -6.5859 2.00000
23 -6.3015 2.00132
24 -5.9769 2.05011
25 -5.9261 1.94943
26 -0.1628 0.00000
27 0.0746 0.00000
28 0.3490 0.00000
29 0.5750 0.00000
30 0.7017 0.00000
31 1.2949 0.00000
32 1.4009 0.00000
33 1.5662 0.00000
34 1.6811 0.00000
35 1.8444 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2026 2.00000
2 -23.9861 2.00000
3 -23.6561 2.00000
4 -23.3265 2.00000
5 -14.1242 2.00000
6 -13.3985 2.00000
7 -12.4848 2.00000
8 -11.5460 2.00000
9 -10.5650 2.00000
10 -9.6976 2.00000
11 -9.6036 2.00000
12 -9.2716 2.00000
13 -8.9226 2.00000
14 -8.7662 2.00000
15 -8.4235 2.00000
16 -8.1061 2.00000
17 -7.8379 2.00000
18 -7.7946 2.00000
19 -7.2752 2.00000
20 -6.8919 2.00000
21 -6.7616 2.00000
22 -6.5875 2.00000
23 -6.3023 2.00129
24 -5.9775 2.05072
25 -5.9279 1.95479
26 -0.0739 0.00000
27 0.2296 0.00000
28 0.3160 0.00000
29 0.5754 0.00000
30 0.8229 0.00000
31 0.9317 0.00000
32 1.2253 0.00000
33 1.5289 0.00000
34 1.6246 0.00000
35 1.7215 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2026 2.00000
2 -23.9861 2.00000
3 -23.6561 2.00000
4 -23.3266 2.00000
5 -14.1238 2.00000
6 -13.3987 2.00000
7 -12.4856 2.00000
8 -11.5464 2.00000
9 -10.5600 2.00000
10 -9.7074 2.00000
11 -9.6024 2.00000
12 -9.2712 2.00000
13 -8.9159 2.00000
14 -8.7661 2.00000
15 -8.4266 2.00000
16 -8.1065 2.00000
17 -7.8436 2.00000
18 -7.7933 2.00000
19 -7.2733 2.00000
20 -6.8846 2.00000
21 -6.7655 2.00000
22 -6.5857 2.00000
23 -6.3044 2.00123
24 -5.9753 2.04842
25 -5.9245 1.94449
26 -0.1403 0.00000
27 0.1307 0.00000
28 0.5350 0.00000
29 0.5661 0.00000
30 0.6176 0.00000
31 1.0719 0.00000
32 1.3306 0.00000
33 1.4392 0.00000
34 1.5957 0.00000
35 1.7822 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2027 2.00000
2 -23.9861 2.00000
3 -23.6561 2.00000
4 -23.3265 2.00000
5 -14.1243 2.00000
6 -13.3983 2.00000
7 -12.4846 2.00000
8 -11.5468 2.00000
9 -10.5642 2.00000
10 -9.6988 2.00000
11 -9.6052 2.00000
12 -9.2722 2.00000
13 -8.9190 2.00000
14 -8.7653 2.00000
15 -8.4237 2.00000
16 -8.1013 2.00000
17 -7.8419 2.00000
18 -7.7989 2.00000
19 -7.2734 2.00000
20 -6.8897 2.00000
21 -6.7618 2.00000
22 -6.5865 2.00000
23 -6.3025 2.00129
24 -5.9775 2.05075
25 -5.9271 1.95248
26 -0.1669 0.00000
27 0.0851 0.00000
28 0.4854 0.00000
29 0.6593 0.00000
30 0.7468 0.00000
31 0.9297 0.00000
32 1.3609 0.00000
33 1.5109 0.00000
34 1.6613 0.00000
35 1.7267 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2025 2.00000
2 -23.9860 2.00000
3 -23.6562 2.00000
4 -23.3266 2.00000
5 -14.1238 2.00000
6 -13.3988 2.00000
7 -12.4857 2.00000
8 -11.5456 2.00000
9 -10.5607 2.00000
10 -9.7061 2.00000
11 -9.6008 2.00000
12 -9.2706 2.00000
13 -8.9193 2.00000
14 -8.7670 2.00000
15 -8.4262 2.00000
16 -8.1116 2.00000
17 -7.8398 2.00000
18 -7.7891 2.00000
19 -7.2749 2.00000
20 -6.8865 2.00000
21 -6.7650 2.00000
22 -6.5865 2.00000
23 -6.3046 2.00122
24 -5.9747 2.04778
25 -5.9258 1.94849
26 -0.0419 0.00000
27 0.2235 0.00000
28 0.4662 0.00000
29 0.6345 0.00000
30 0.7524 0.00000
31 1.0153 0.00000
32 1.2290 0.00000
33 1.2831 0.00000
34 1.4115 0.00000
35 1.5246 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2025 2.00000
2 -23.9861 2.00000
3 -23.6560 2.00000
4 -23.3266 2.00000
5 -14.1238 2.00000
6 -13.3987 2.00000
7 -12.4856 2.00000
8 -11.5464 2.00000
9 -10.5598 2.00000
10 -9.7073 2.00000
11 -9.6025 2.00000
12 -9.2711 2.00000
13 -8.9159 2.00000
14 -8.7661 2.00000
15 -8.4267 2.00000
16 -8.1065 2.00000
17 -7.8436 2.00000
18 -7.7932 2.00000
19 -7.2732 2.00000
20 -6.8846 2.00000
21 -6.7652 2.00000
22 -6.5857 2.00000
23 -6.3047 2.00122
24 -5.9751 2.04822
25 -5.9246 1.94485
26 -0.1447 0.00000
27 0.1168 0.00000
28 0.5503 0.00000
29 0.7502 0.00000
30 0.8310 0.00000
31 0.9855 0.00000
32 1.1099 0.00000
33 1.3428 0.00000
34 1.4199 0.00000
35 1.6291 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2025 2.00000
2 -23.9862 2.00000
3 -23.6560 2.00000
4 -23.3266 2.00000
5 -14.1242 2.00000
6 -13.3985 2.00000
7 -12.4848 2.00000
8 -11.5460 2.00000
9 -10.5649 2.00000
10 -9.6976 2.00000
11 -9.6036 2.00000
12 -9.2717 2.00000
13 -8.9225 2.00000
14 -8.7661 2.00000
15 -8.4235 2.00000
16 -8.1062 2.00000
17 -7.8380 2.00000
18 -7.7945 2.00000
19 -7.2751 2.00000
20 -6.8921 2.00000
21 -6.7612 2.00000
22 -6.5875 2.00000
23 -6.3024 2.00129
24 -5.9771 2.05029
25 -5.9280 1.95509
26 -0.0776 0.00000
27 0.1874 0.00000
28 0.4660 0.00000
29 0.6010 0.00000
30 0.9263 0.00000
31 1.0209 0.00000
32 1.0908 0.00000
33 1.3082 0.00000
34 1.4970 0.00000
35 1.6663 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2022 2.00000
2 -23.9856 2.00000
3 -23.6557 2.00000
4 -23.3262 2.00000
5 -14.1237 2.00000
6 -13.3986 2.00000
7 -12.4856 2.00000
8 -11.5452 2.00000
9 -10.5602 2.00000
10 -9.7057 2.00000
11 -9.6006 2.00000
12 -9.2703 2.00000
13 -8.9191 2.00000
14 -8.7665 2.00000
15 -8.4261 2.00000
16 -8.1112 2.00000
17 -7.8392 2.00000
18 -7.7886 2.00000
19 -7.2743 2.00000
20 -6.8862 2.00000
21 -6.7640 2.00000
22 -6.5860 2.00000
23 -6.3040 2.00124
24 -5.9740 2.04699
25 -5.9253 1.94698
26 -0.0423 0.00000
27 0.1850 0.00000
28 0.5014 0.00000
29 0.7992 0.00000
30 0.9147 0.00000
31 1.0610 0.00000
32 1.1365 0.00000
33 1.2419 0.00000
34 1.2598 0.00000
35 1.5167 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
13.695 -16.782 -0.032 -0.021 0.006 0.040 0.026 -0.008
-16.782 20.594 0.041 0.027 -0.008 -0.052 -0.034 0.010
-0.032 0.041 -10.272 0.012 -0.055 12.691 -0.017 0.074
-0.021 0.027 0.012 -10.253 0.044 -0.017 12.666 -0.059
0.006 -0.008 -0.055 0.044 -10.372 0.074 -0.059 12.826
0.040 -0.052 12.691 -0.017 0.074 -15.601 0.022 -0.099
0.026 -0.034 -0.017 12.666 -0.059 0.022 -15.567 0.079
-0.008 0.010 0.074 -0.059 12.826 -0.099 0.079 -15.781
total augmentation occupancy for first ion, spin component: 1
3.023 0.580 0.114 0.075 -0.020 0.046 0.030 -0.008
0.580 0.140 0.104 0.068 -0.020 0.020 0.014 -0.004
0.114 0.104 2.284 -0.025 0.112 0.289 -0.017 0.076
0.075 0.068 -0.025 2.258 -0.089 -0.017 0.265 -0.061
-0.020 -0.020 0.112 -0.089 2.494 0.076 -0.061 0.428
0.046 0.020 0.289 -0.017 0.076 0.041 -0.005 0.022
0.030 0.014 -0.017 0.265 -0.061 -0.005 0.036 -0.017
-0.008 -0.004 0.076 -0.061 0.428 0.022 -0.017 0.082
------------------------ 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 657.07161 983.77780 -729.21629 -64.57506 -66.11412 -396.21732
Hartree 1323.94983 1420.21147 137.38675 -44.85265 -37.00917 -262.38933
E(xc) -204.02852 -203.47217 -204.31236 -0.04062 -0.07583 -0.37655
Local -2560.49298 -2963.52152 4.86490 108.53991 98.12146 639.97388
n-local 16.45665 16.43154 16.69167 0.46497 -0.62410 -0.65735
augment 7.30860 6.88719 7.51490 -0.04337 0.35838 1.01144
Kinetic 749.08323 728.15959 756.69692 0.42956 4.95865 18.82427
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1185215 -3.9930554 -2.8404513 -0.0772673 -0.3847313 0.1690305
in kB -4.9964244 -6.3975828 -4.5509066 -0.1237960 -0.6164077 0.2708169
external PRESSURE = -5.3149713 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
-----------------------------------------------------------------------------------------------
-.492E+02 0.165E+03 0.761E+02 0.516E+02 -.179E+03 -.847E+02 -.258E+01 0.131E+02 0.847E+01 0.150E-03 0.834E-04 0.138E-03
-.908E+02 -.720E+02 -.457E+02 0.853E+02 0.726E+02 0.654E+02 0.569E+01 -.612E+00 -.198E+02 0.400E-03 -.120E-03 -.114E-02
0.971E+02 0.671E+02 -.113E+03 -.101E+03 -.707E+02 0.122E+03 0.414E+01 0.322E+01 -.870E+01 -.567E-04 -.393E-03 0.248E-03
0.160E+03 -.128E+03 0.688E+02 -.199E+03 0.136E+03 -.667E+02 0.392E+02 -.878E+01 -.254E+01 0.545E-03 -.153E-03 0.406E-04
0.804E+02 0.158E+03 -.398E+01 -.822E+02 -.161E+03 0.425E+01 0.170E+01 0.332E+01 -.124E+00 -.965E-03 0.435E-04 0.730E-03
-.153E+03 0.643E+02 0.595E+02 0.156E+03 -.658E+02 -.606E+02 -.306E+01 0.140E+01 0.123E+01 0.843E-03 -.448E-03 -.373E-03
0.371E+02 -.698E+02 -.141E+03 -.355E+02 0.733E+02 0.143E+03 -.113E+01 -.339E+01 -.209E+01 0.248E-03 -.614E-03 0.335E-03
-.390E+02 -.143E+03 0.593E+02 0.386E+02 0.145E+03 -.604E+02 0.540E+00 -.307E+01 0.922E+00 -.129E-03 0.973E-03 -.425E-03
0.357E+01 0.404E+02 -.326E+02 -.326E+01 -.426E+02 0.349E+02 -.236E+00 0.227E+01 -.222E+01 -.345E-04 -.110E-04 0.598E-04
0.333E+02 0.272E+02 0.315E+02 -.352E+02 -.281E+02 -.338E+02 0.200E+01 0.992E+00 0.222E+01 0.410E-04 0.117E-04 0.734E-04
-.241E+02 0.109E+02 0.476E+02 0.249E+02 -.110E+02 -.505E+02 -.876E+00 0.264E+00 0.299E+01 -.703E-06 0.244E-04 -.197E-04
-.410E+02 0.219E+02 -.212E+02 0.431E+02 -.229E+02 0.230E+02 -.224E+01 0.117E+01 -.186E+01 -.554E-06 0.397E-04 0.119E-04
0.307E+02 -.778E+01 -.441E+02 -.330E+02 0.791E+01 0.465E+02 0.215E+01 -.893E-01 -.245E+01 -.126E-04 -.152E-04 0.772E-04
-.226E+02 -.296E+02 -.340E+02 0.254E+02 0.310E+02 0.349E+02 -.273E+01 -.149E+01 -.665E+00 0.640E-05 0.501E-04 0.704E-04
0.346E+01 -.363E+02 -.188E+02 -.490E+01 0.382E+02 0.209E+02 0.143E+01 -.187E+01 -.213E+01 -.344E-04 0.246E-04 -.155E-04
0.108E+02 -.158E+02 0.426E+02 -.123E+02 0.158E+02 -.451E+02 0.158E+01 0.111E+00 0.253E+01 -.442E-05 0.116E-04 0.181E-04
-.340E+02 -.239E+02 0.121E+02 0.366E+02 0.248E+02 -.126E+02 -.285E+01 -.101E+01 0.488E+00 -.100E-03 -.514E-04 0.149E-05
-.405E+02 -.343E+02 0.751E+02 0.456E+02 0.361E+02 -.806E+02 -.538E+01 -.164E+01 0.569E+01 0.303E-03 0.552E-04 -.215E-03
-----------------------------------------------------------------------------------------------
-.373E+02 -.386E+01 0.180E+02 0.426E-13 0.568E-13 -.711E-13 0.373E+02 0.387E+01 -.180E+02 0.120E-02 -.487E-03 -.384E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73349 2.54908 4.92175 -0.122770 -0.086824 -0.098515
5.74767 5.03427 5.11279 0.147752 0.064852 -0.102086
2.70198 3.65850 6.29867 -0.097357 -0.380260 -0.166208
1.72763 6.04980 5.30425 0.086413 -0.113794 -0.429047
3.25973 2.28776 5.59451 -0.141495 0.218774 0.149028
6.06555 3.47182 4.70254 0.192695 -0.090624 0.111800
2.35864 5.23379 6.59560 0.387580 0.131256 0.188070
5.71644 6.58302 4.51206 0.141695 -0.277834 -0.149498
3.37879 1.23013 6.63351 0.069798 0.032295 0.049677
2.31640 1.82648 4.53370 0.066596 0.116986 -0.025757
6.47832 3.36421 3.26921 -0.078493 0.085871 0.055363
7.13551 2.92352 5.59196 -0.067821 0.147680 -0.039582
1.37523 5.27621 7.69540 -0.178306 0.039730 -0.011217
3.63245 5.92185 6.91768 0.086135 -0.071255 0.235987
5.04019 7.46259 5.50067 -0.010171 0.020419 0.020422
4.90839 6.53662 3.23896 0.144653 0.151462 0.116897
7.11500 7.08002 4.26143 -0.251618 -0.073788 -0.031843
2.40944 6.23551 4.62590 -0.375286 0.085054 0.126508
-----------------------------------------------------------------------------------
total drift: -0.003430 0.007123 -0.002362
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2993191102 eV
energy without entropy= -90.3241912822 energy(sigma->0) = -90.30760983
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.981 0.005 4.220
2 1.236 2.964 0.005 4.205
3 1.231 2.985 0.004 4.220
4 1.249 2.935 0.011 4.195
5 0.668 0.952 0.309 1.930
6 0.670 0.954 0.307 1.931
7 0.676 0.970 0.306 1.951
8 0.687 0.969 0.195 1.851
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.154
14 0.154 0.001 0.000 0.155
15 0.151 0.001 0.000 0.151
16 0.149 0.001 0.000 0.150
17 0.148 0.001 0.000 0.149
18 0.153 0.006 0.000 0.158
--------------------------------------------------
tot 9.16 15.72 1.14 26.03
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.885
User time (sec): 160.025
System time (sec): 0.860
Elapsed time (sec): 161.185
Maximum memory used (kb): 893272.
Average memory used (kb): N/A
Minor page faults: 142555
Major page faults: 0
Voluntary context switches: 3298