iterations/neb0_image03_iter296_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 10:18:59
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 0.459 0.259 0.480- 5 1.64 6 1.64
2 0.547 0.491 0.376- 6 1.64 8 1.64
3 0.307 0.366 0.677- 5 1.64 7 1.65
4 0.288 0.635 0.623- 18 0.97 7 1.64
5 0.326 0.241 0.573- 9 1.49 10 1.50 1 1.64 3 1.64
6 0.592 0.343 0.432- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.251 0.513 0.728- 14 1.49 13 1.50 4 1.64 3 1.65
8 0.563 0.654 0.377- 16 1.49 17 1.49 15 1.50 2 1.64
9 0.341 0.116 0.653- 5 1.49
10 0.209 0.234 0.480- 5 1.50
11 0.656 0.267 0.322- 6 1.48
12 0.685 0.358 0.548- 6 1.49
13 0.104 0.500 0.750- 7 1.50
14 0.323 0.551 0.853- 7 1.49
15 0.426 0.716 0.378- 8 1.50
16 0.633 0.698 0.253- 8 1.49
17 0.638 0.698 0.498- 8 1.49
18 0.262 0.633 0.530- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.459113030 0.258917920 0.479714370
0.547460080 0.491115760 0.376465570
0.307029730 0.366329470 0.677277260
0.287925110 0.634696180 0.623290880
0.326076480 0.240919970 0.573066250
0.591821210 0.343237100 0.431880810
0.251431130 0.513317640 0.727911170
0.563438230 0.654485140 0.376575930
0.340735210 0.115898470 0.653007610
0.208596530 0.233588800 0.480212810
0.655554540 0.266949020 0.321747160
0.684707020 0.357923180 0.547752290
0.103976920 0.499638630 0.749895880
0.322813080 0.550509770 0.853035400
0.426485940 0.715679820 0.377911220
0.633316000 0.698350440 0.252958370
0.638058840 0.698345140 0.497898480
0.261546950 0.632615520 0.530456130
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)
0.45911303 0.25891792 0.47971437
0.54746008 0.49111576 0.37646557
0.30702973 0.36632947 0.67727726
0.28792511 0.63469618 0.62329088
0.32607648 0.24091997 0.57306625
0.59182121 0.34323710 0.43188081
0.25143113 0.51331764 0.72791117
0.56343823 0.65448514 0.37657593
0.34073521 0.11589847 0.65300761
0.20859653 0.23358880 0.48021281
0.65555454 0.26694902 0.32174716
0.68470702 0.35792318 0.54775229
0.10397692 0.49963863 0.74989588
0.32281308 0.55050977 0.85303540
0.42648594 0.71567982 0.37791122
0.63331600 0.69835044 0.25295837
0.63805884 0.69834514 0.49789848
0.26154695 0.63261552 0.53045613
position of ions in cartesian coordinates (Angst):
4.59113030 2.58917920 4.79714370
5.47460080 4.91115760 3.76465570
3.07029730 3.66329470 6.77277260
2.87925110 6.34696180 6.23290880
3.26076480 2.40919970 5.73066250
5.91821210 3.43237100 4.31880810
2.51431130 5.13317640 7.27911170
5.63438230 6.54485140 3.76575930
3.40735210 1.15898470 6.53007610
2.08596530 2.33588800 4.80212810
6.55554540 2.66949020 3.21747160
6.84707020 3.57923180 5.47752290
1.03976920 4.99638630 7.49895880
3.22813080 5.50509770 8.53035400
4.26485940 7.15679820 3.77911220
6.33316000 6.98350440 2.52958370
6.38058840 6.98345140 4.97898480
2.61546950 6.32615520 5.30456130
--------------------------------------------------------------------------------------------------------
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 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3665140E+03 (-0.1429100E+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 = 845.77547465
-Hartree energ DENC = -2640.10852609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80173609
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00687767
eigenvalues EBANDS = -271.67259093
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.51403405 eV
energy without entropy = 366.52091172 energy(sigma->0) = 366.51632660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3656993E+03 (-0.3535249E+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 = 845.77547465
-Hartree energ DENC = -2640.10852609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80173609
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00364793
eigenvalues EBANDS = -637.38238290
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.81476767 eV
energy without entropy = 0.81111974 energy(sigma->0) = 0.81355169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9676565E+02 (-0.9645511E+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 = 845.77547465
-Hartree energ DENC = -2640.10852609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80173609
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02009132
eigenvalues EBANDS = -734.16447221
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.95087825 eV
energy without entropy = -95.97096957 energy(sigma->0) = -95.95757535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4338808E+01 (-0.4329683E+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 = 845.77547465
-Hartree energ DENC = -2640.10852609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80173609
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02559231
eigenvalues EBANDS = -738.50878135
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28968640 eV
energy without entropy = -100.31527871 energy(sigma->0) = -100.29821717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8409189E-01 (-0.8406808E-01)
number of electron 50.0000044 magnetization
augmentation part 2.6833093 magnetization
Broyden mixing:
rms(total) = 0.22265E+01 rms(broyden)= 0.22253E+01
rms(prec ) = 0.27385E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.77547465
-Hartree energ DENC = -2640.10852609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80173609
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02525498
eigenvalues EBANDS = -738.59253591
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.37377829 eV
energy without entropy = -100.39903326 energy(sigma->0) = -100.38219661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8684871E+01 (-0.3146446E+01)
number of electron 50.0000039 magnetization
augmentation part 2.1201025 magnetization
Broyden mixing:
rms(total) = 0.11710E+01 rms(broyden)= 0.11706E+01
rms(prec ) = 0.13048E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1644
1.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.77547465
-Hartree energ DENC = -2743.65475668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.58627447
PAW double counting = 3107.63371275 -3046.06190178
entropy T*S EENTRO = 0.02571519
eigenvalues EBANDS = -631.62857677
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68890696 eV
energy without entropy = -91.71462215 energy(sigma->0) = -91.69747869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8308461E+00 (-0.1794130E+00)
number of electron 50.0000037 magnetization
augmentation part 2.0328765 magnetization
Broyden mixing:
rms(total) = 0.48331E+00 rms(broyden)= 0.48325E+00
rms(prec ) = 0.59058E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2571
1.1344 1.3799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.77547465
-Hartree energ DENC = -2769.79522911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.67807750
PAW double counting = 4731.55565627 -4670.10107317
entropy T*S EENTRO = 0.02563333
eigenvalues EBANDS = -606.63175155
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85806088 eV
energy without entropy = -90.88369421 energy(sigma->0) = -90.86660532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3866380E+00 (-0.5485320E-01)
number of electron 50.0000038 magnetization
augmentation part 2.0536601 magnetization
Broyden mixing:
rms(total) = 0.17108E+00 rms(broyden)= 0.17106E+00
rms(prec ) = 0.23259E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4685
2.2046 1.1004 1.1004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.77547465
-Hartree energ DENC = -2784.96007227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.92954996
PAW double counting = 5440.96634539 -5379.51845163
entropy T*S EENTRO = 0.02475532
eigenvalues EBANDS = -592.32417553
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47142292 eV
energy without entropy = -90.49617825 energy(sigma->0) = -90.47967470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8948305E-01 (-0.1421773E-01)
number of electron 50.0000038 magnetization
augmentation part 2.0580218 magnetization
Broyden mixing:
rms(total) = 0.44699E-01 rms(broyden)= 0.44675E-01
rms(prec ) = 0.88032E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4861
2.3246 1.1173 1.1173 1.3852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.77547465
-Hartree energ DENC = -2801.00487252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.96619406
PAW double counting = 5752.37774209 -5690.98377736
entropy T*S EENTRO = 0.02464350
eigenvalues EBANDS = -577.17249550
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38193987 eV
energy without entropy = -90.40658338 energy(sigma->0) = -90.39015437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.6098365E-02 (-0.4482710E-02)
number of electron 50.0000038 magnetization
augmentation part 2.0472984 magnetization
Broyden mixing:
rms(total) = 0.32984E-01 rms(broyden)= 0.32966E-01
rms(prec ) = 0.57825E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4714
2.1333 2.1333 0.8871 1.1017 1.1017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.77547465
-Hartree energ DENC = -2809.12039210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30963789
PAW double counting = 5780.92613197 -5719.54629634
entropy T*S EENTRO = 0.02486836
eigenvalues EBANDS = -569.38041713
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37584151 eV
energy without entropy = -90.40070987 energy(sigma->0) = -90.38413096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3028396E-02 (-0.5814795E-03)
number of electron 50.0000038 magnetization
augmentation part 2.0490281 magnetization
Broyden mixing:
rms(total) = 0.14797E-01 rms(broyden)= 0.14794E-01
rms(prec ) = 0.36564E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5154
2.6217 2.1185 1.0318 1.0318 1.1442 1.1442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.77547465
-Hartree energ DENC = -2810.26044524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28461036
PAW double counting = 5742.30295071 -5680.89539327
entropy T*S EENTRO = 0.02482113
eigenvalues EBANDS = -568.24603945
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37886990 eV
energy without entropy = -90.40369103 energy(sigma->0) = -90.38714361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3821360E-02 (-0.6894235E-03)
number of electron 50.0000038 magnetization
augmentation part 2.0528755 magnetization
Broyden mixing:
rms(total) = 0.12190E-01 rms(broyden)= 0.12181E-01
rms(prec ) = 0.24144E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5274
2.6582 2.6582 0.9713 1.1472 1.1472 1.0549 1.0549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.77547465
-Hartree energ DENC = -2813.01894340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35920479
PAW double counting = 5735.02934479 -5673.60628304
entropy T*S EENTRO = 0.02468239
eigenvalues EBANDS = -565.58132264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38269126 eV
energy without entropy = -90.40737365 energy(sigma->0) = -90.39091873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.4011193E-02 (-0.1259073E-03)
number of electron 50.0000038 magnetization
augmentation part 2.0518865 magnetization
Broyden mixing:
rms(total) = 0.72334E-02 rms(broyden)= 0.72321E-02
rms(prec ) = 0.14531E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6940
3.6857 2.5046 2.1824 0.9376 1.0777 1.0777 1.0432 1.0432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.77547465
-Hartree energ DENC = -2814.33323345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36078075
PAW double counting = 5716.58934899 -5655.16144095
entropy T*S EENTRO = 0.02471353
eigenvalues EBANDS = -564.27749718
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38670246 eV
energy without entropy = -90.41141599 energy(sigma->0) = -90.39494030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.3477974E-02 (-0.1284820E-03)
number of electron 50.0000038 magnetization
augmentation part 2.0506413 magnetization
Broyden mixing:
rms(total) = 0.51154E-02 rms(broyden)= 0.51132E-02
rms(prec ) = 0.83521E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7036
4.3633 2.4314 2.4314 0.9913 0.9913 1.1365 1.1365 0.9899 0.8610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.77547465
-Hartree energ DENC = -2815.82898552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39934279
PAW double counting = 5728.35036834 -5666.92246953
entropy T*S EENTRO = 0.02465695
eigenvalues EBANDS = -562.82371931
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39018043 eV
energy without entropy = -90.41483738 energy(sigma->0) = -90.39839941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2000407E-02 (-0.2637280E-04)
number of electron 50.0000038 magnetization
augmentation part 2.0505424 magnetization
Broyden mixing:
rms(total) = 0.26908E-02 rms(broyden)= 0.26902E-02
rms(prec ) = 0.48997E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8446
5.4686 2.7050 2.2680 1.7796 1.0361 1.0361 1.1214 1.1214 0.9369 0.9727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.77547465
-Hartree energ DENC = -2816.09458624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39896461
PAW double counting = 5726.39027850 -5664.96340633
entropy T*S EENTRO = 0.02463219
eigenvalues EBANDS = -562.55868941
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39218084 eV
energy without entropy = -90.41681303 energy(sigma->0) = -90.40039157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.1615892E-02 (-0.4562332E-04)
number of electron 50.0000038 magnetization
augmentation part 2.0518589 magnetization
Broyden mixing:
rms(total) = 0.30512E-02 rms(broyden)= 0.30490E-02
rms(prec ) = 0.42288E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8452
5.9738 2.8136 2.5747 1.7506 1.0154 1.0154 0.9061 1.0310 1.0310 1.0925
1.0925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.77547465
-Hartree energ DENC = -2816.00809386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38283296
PAW double counting = 5722.09982639 -5660.67016874
entropy T*S EENTRO = 0.02462643
eigenvalues EBANDS = -562.63344576
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39379673 eV
energy without entropy = -90.41842316 energy(sigma->0) = -90.40200554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4470506E-03 (-0.8164877E-05)
number of electron 50.0000038 magnetization
augmentation part 2.0513329 magnetization
Broyden mixing:
rms(total) = 0.17224E-02 rms(broyden)= 0.17220E-02
rms(prec ) = 0.23708E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8412
6.2369 2.8179 2.2023 2.2023 1.0809 1.0809 1.2503 1.2503 1.0880 1.0880
0.9299 0.8666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.77547465
-Hartree energ DENC = -2816.14515491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38921739
PAW double counting = 5726.20703644 -5664.77898252
entropy T*S EENTRO = 0.02462373
eigenvalues EBANDS = -562.50160976
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39424378 eV
energy without entropy = -90.41886751 energy(sigma->0) = -90.40245169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3848617E-03 (-0.1320361E-04)
number of electron 50.0000038 magnetization
augmentation part 2.0510974 magnetization
Broyden mixing:
rms(total) = 0.13817E-02 rms(broyden)= 0.13803E-02
rms(prec ) = 0.18502E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8981
6.8914 3.5277 2.5308 2.1438 1.3657 1.0953 1.0953 0.9351 0.9351 1.0619
1.0619 1.0160 1.0160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.77547465
-Hartree energ DENC = -2816.08731458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38494571
PAW double counting = 5726.14498824 -5664.71655214
entropy T*S EENTRO = 0.02460774
eigenvalues EBANDS = -562.55592947
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39462864 eV
energy without entropy = -90.41923638 energy(sigma->0) = -90.40283122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1264389E-03 (-0.1223721E-05)
number of electron 50.0000038 magnetization
augmentation part 2.0510743 magnetization
Broyden mixing:
rms(total) = 0.97824E-03 rms(broyden)= 0.97818E-03
rms(prec ) = 0.12724E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9307
7.0737 3.8187 2.4309 2.4309 1.8411 1.1860 1.1860 1.0497 1.0497 1.0941
1.0941 0.9004 0.9004 0.9748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.77547465
-Hartree energ DENC = -2816.09592150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38536343
PAW double counting = 5726.81084829 -5665.38248709
entropy T*S EENTRO = 0.02461113
eigenvalues EBANDS = -562.54779519
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39475508 eV
energy without entropy = -90.41936621 energy(sigma->0) = -90.40295879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.8437579E-04 (-0.3573519E-05)
number of electron 50.0000038 magnetization
augmentation part 2.0511835 magnetization
Broyden mixing:
rms(total) = 0.48309E-03 rms(broyden)= 0.48202E-03
rms(prec ) = 0.63524E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8597
7.1555 3.9288 2.4623 2.4623 1.8400 1.1266 1.1266 1.0293 1.0293 1.1062
1.1062 1.0391 0.9186 0.9186 0.6460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.77547465
-Hartree energ DENC = -2816.07517956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38449615
PAW double counting = 5726.08744799 -5664.65871710
entropy T*S EENTRO = 0.02461591
eigenvalues EBANDS = -562.56812870
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39483946 eV
energy without entropy = -90.41945537 energy(sigma->0) = -90.40304476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2274457E-04 (-0.3508199E-06)
number of electron 50.0000038 magnetization
augmentation part 2.0512121 magnetization
Broyden mixing:
rms(total) = 0.33708E-03 rms(broyden)= 0.33699E-03
rms(prec ) = 0.44361E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9461
7.5710 4.5383 2.6651 2.6651 1.9240 1.6776 1.0778 1.0778 1.0344 1.0344
1.0921 1.0921 0.9239 0.9239 0.9199 0.9199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.77547465
-Hartree energ DENC = -2816.07455595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38451982
PAW double counting = 5725.93364791 -5664.50495792
entropy T*S EENTRO = 0.02460995
eigenvalues EBANDS = -562.56875186
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39486220 eV
energy without entropy = -90.41947215 energy(sigma->0) = -90.40306552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 410
total energy-change (2. order) :-0.1966384E-04 (-0.5085704E-06)
number of electron 50.0000038 magnetization
augmentation part 2.0512166 magnetization
Broyden mixing:
rms(total) = 0.19983E-03 rms(broyden)= 0.19958E-03
rms(prec ) = 0.26215E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9057
7.7118 4.8223 2.8387 2.4992 1.7771 1.6476 1.0407 1.0407 1.0139 1.0139
1.1046 1.1046 0.9388 0.9388 0.8812 1.0117 1.0117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.77547465
-Hartree energ DENC = -2816.07380263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38450395
PAW double counting = 5725.81675882 -5664.38812172
entropy T*S EENTRO = 0.02460628
eigenvalues EBANDS = -562.56945242
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39488187 eV
energy without entropy = -90.41948814 energy(sigma->0) = -90.40308396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2583728E-05 (-0.9599749E-07)
number of electron 50.0000038 magnetization
augmentation part 2.0512166 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.77547465
-Hartree energ DENC = -2816.07665430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38468406
PAW double counting = 5725.96025823 -5664.53166826
entropy T*S EENTRO = 0.02460982
eigenvalues EBANDS = -562.56673985
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39488445 eV
energy without entropy = -90.41949427 energy(sigma->0) = -90.40308772
--------------------------------------------------------------------------------------------------------
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 -79.6862 2 -79.6795 3 -79.6486 4 -79.6609 5 -93.1392
6 -93.1089 7 -92.9735 8 -92.7469 9 -39.6605 10 -39.6438
11 -39.6114 12 -39.5862 13 -39.4679 14 -39.5502 15 -39.6920
16 -39.7130 17 -39.6720 18 -44.0524
E-fermi : -5.7524 XC(G=0): -2.6695 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2190 2.00000
2 -24.0178 2.00000
3 -23.6512 2.00000
4 -23.3229 2.00000
5 -14.1433 2.00000
6 -13.4598 2.00000
7 -12.6622 2.00000
8 -11.6766 2.00000
9 -10.4797 2.00000
10 -9.7347 2.00000
11 -9.4502 2.00000
12 -9.1044 2.00000
13 -8.9613 2.00000
14 -8.7050 2.00000
15 -8.3734 2.00000
16 -8.1195 2.00000
17 -7.9094 2.00000
18 -7.6963 2.00000
19 -7.2321 2.00000
20 -6.8664 2.00000
21 -6.7383 2.00000
22 -6.4454 2.00001
23 -6.3609 2.00015
24 -6.0436 2.05916
25 -5.8961 1.93218
26 -0.1100 0.00000
27 0.1605 0.00000
28 0.5765 0.00000
29 0.6549 0.00000
30 0.7333 0.00000
31 1.0850 0.00000
32 1.4838 0.00000
33 1.5865 0.00000
34 1.6416 0.00000
35 1.6781 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2196 2.00000
2 -24.0182 2.00000
3 -23.6518 2.00000
4 -23.3233 2.00000
5 -14.1436 2.00000
6 -13.4601 2.00000
7 -12.6627 2.00000
8 -11.6771 2.00000
9 -10.4788 2.00000
10 -9.7348 2.00000
11 -9.4530 2.00000
12 -9.1038 2.00000
13 -8.9611 2.00000
14 -8.7057 2.00000
15 -8.3740 2.00000
16 -8.1198 2.00000
17 -7.9103 2.00000
18 -7.6966 2.00000
19 -7.2332 2.00000
20 -6.8676 2.00000
21 -6.7398 2.00000
22 -6.4471 2.00001
23 -6.3635 2.00014
24 -6.0358 2.06227
25 -5.9039 1.95646
26 0.0137 0.00000
27 0.2790 0.00000
28 0.5252 0.00000
29 0.6308 0.00000
30 0.7711 0.00000
31 0.9277 0.00000
32 1.1749 0.00000
33 1.4951 0.00000
34 1.6402 0.00000
35 1.7915 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2196 2.00000
2 -24.0182 2.00000
3 -23.6518 2.00000
4 -23.3233 2.00000
5 -14.1434 2.00000
6 -13.4601 2.00000
7 -12.6633 2.00000
8 -11.6767 2.00000
9 -10.4774 2.00000
10 -9.7381 2.00000
11 -9.4523 2.00000
12 -9.1047 2.00000
13 -8.9593 2.00000
14 -8.7022 2.00000
15 -8.3744 2.00000
16 -8.1260 2.00000
17 -7.9118 2.00000
18 -7.6984 2.00000
19 -7.2334 2.00000
20 -6.8633 2.00000
21 -6.7386 2.00000
22 -6.4460 2.00001
23 -6.3602 2.00015
24 -6.0437 2.05909
25 -5.8931 1.92191
26 -0.0890 0.00000
27 0.2645 0.00000
28 0.5220 0.00000
29 0.6224 0.00000
30 0.8809 0.00000
31 1.0077 0.00000
32 1.1519 0.00000
33 1.5643 0.00000
34 1.5764 0.00000
35 1.7788 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2195 2.00000
2 -24.0184 2.00000
3 -23.6517 2.00000
4 -23.3233 2.00000
5 -14.1436 2.00000
6 -13.4599 2.00000
7 -12.6628 2.00000
8 -11.6770 2.00000
9 -10.4799 2.00000
10 -9.7350 2.00000
11 -9.4507 2.00000
12 -9.1062 2.00000
13 -8.9608 2.00000
14 -8.7055 2.00000
15 -8.3721 2.00000
16 -8.1213 2.00000
17 -7.9096 2.00000
18 -7.6980 2.00000
19 -7.2334 2.00000
20 -6.8660 2.00000
21 -6.7392 2.00000
22 -6.4459 2.00001
23 -6.3620 2.00014
24 -6.0443 2.05886
25 -5.8969 1.93481
26 -0.0967 0.00000
27 0.2119 0.00000
28 0.5240 0.00000
29 0.6368 0.00000
30 0.8749 0.00000
31 1.1408 0.00000
32 1.3099 0.00000
33 1.4225 0.00000
34 1.5809 0.00000
35 1.6916 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2195 2.00000
2 -24.0182 2.00000
3 -23.6518 2.00000
4 -23.3233 2.00000
5 -14.1434 2.00000
6 -13.4600 2.00000
7 -12.6633 2.00000
8 -11.6769 2.00000
9 -10.4761 2.00000
10 -9.7378 2.00000
11 -9.4547 2.00000
12 -9.1036 2.00000
13 -8.9586 2.00000
14 -8.7026 2.00000
15 -8.3745 2.00000
16 -8.1258 2.00000
17 -7.9120 2.00000
18 -7.6979 2.00000
19 -7.2334 2.00000
20 -6.8636 2.00000
21 -6.7393 2.00000
22 -6.4469 2.00001
23 -6.3623 2.00014
24 -6.0353 2.06250
25 -5.9000 1.94470
26 0.0387 0.00000
27 0.3383 0.00000
28 0.5020 0.00000
29 0.6816 0.00000
30 0.7923 0.00000
31 1.0554 0.00000
32 1.1529 0.00000
33 1.2456 0.00000
34 1.4408 0.00000
35 1.6511 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2196 2.00000
2 -24.0182 2.00000
3 -23.6517 2.00000
4 -23.3233 2.00000
5 -14.1434 2.00000
6 -13.4598 2.00000
7 -12.6635 2.00000
8 -11.6767 2.00000
9 -10.4771 2.00000
10 -9.7380 2.00000
11 -9.4523 2.00000
12 -9.1059 2.00000
13 -8.9583 2.00000
14 -8.7023 2.00000
15 -8.3727 2.00000
16 -8.1272 2.00000
17 -7.9114 2.00000
18 -7.6997 2.00000
19 -7.2337 2.00000
20 -6.8623 2.00000
21 -6.7384 2.00000
22 -6.4459 2.00001
23 -6.3608 2.00015
24 -6.0437 2.05908
25 -5.8932 1.92239
26 -0.0926 0.00000
27 0.2730 0.00000
28 0.6363 0.00000
29 0.6554 0.00000
30 0.8757 0.00000
31 0.9516 0.00000
32 1.2655 0.00000
33 1.4582 0.00000
34 1.4927 0.00000
35 1.6674 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2195 2.00000
2 -24.0182 2.00000
3 -23.6518 2.00000
4 -23.3234 2.00000
5 -14.1437 2.00000
6 -13.4599 2.00000
7 -12.6628 2.00000
8 -11.6770 2.00000
9 -10.4786 2.00000
10 -9.7348 2.00000
11 -9.4530 2.00000
12 -9.1049 2.00000
13 -8.9601 2.00000
14 -8.7060 2.00000
15 -8.3723 2.00000
16 -8.1211 2.00000
17 -7.9100 2.00000
18 -7.6975 2.00000
19 -7.2337 2.00000
20 -6.8664 2.00000
21 -6.7398 2.00000
22 -6.4467 2.00001
23 -6.3640 2.00013
24 -6.0355 2.06240
25 -5.9039 1.95649
26 0.0038 0.00000
27 0.2800 0.00000
28 0.6165 0.00000
29 0.6682 0.00000
30 0.8054 0.00000
31 1.0695 0.00000
32 1.2034 0.00000
33 1.2912 0.00000
34 1.4697 0.00000
35 1.6901 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2191 2.00000
2 -24.0178 2.00000
3 -23.6513 2.00000
4 -23.3230 2.00000
5 -14.1433 2.00000
6 -13.4597 2.00000
7 -12.6631 2.00000
8 -11.6764 2.00000
9 -10.4757 2.00000
10 -9.7375 2.00000
11 -9.4544 2.00000
12 -9.1044 2.00000
13 -8.9573 2.00000
14 -8.7024 2.00000
15 -8.3724 2.00000
16 -8.1266 2.00000
17 -7.9113 2.00000
18 -7.6985 2.00000
19 -7.2331 2.00000
20 -6.8622 2.00000
21 -6.7385 2.00000
22 -6.4462 2.00001
23 -6.3625 2.00014
24 -6.0343 2.06284
25 -5.8996 1.94364
26 0.0262 0.00000
27 0.3122 0.00000
28 0.5518 0.00000
29 0.7613 0.00000
30 0.8786 0.00000
31 1.1062 0.00000
32 1.1641 0.00000
33 1.2977 0.00000
34 1.4294 0.00000
35 1.6349 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
13.681 -16.763 -0.032 -0.023 0.001 0.040 0.029 -0.001
-16.763 20.569 0.041 0.029 -0.001 -0.051 -0.037 0.002
-0.032 0.041 -10.246 0.020 -0.045 12.656 -0.026 0.061
-0.023 0.029 0.020 -10.255 0.065 -0.026 12.668 -0.087
0.001 -0.001 -0.045 0.065 -10.339 0.061 -0.087 12.781
0.040 -0.051 12.656 -0.026 0.061 -15.552 0.036 -0.082
0.029 -0.037 -0.026 12.668 -0.087 0.036 -15.568 0.116
-0.001 0.002 0.061 -0.087 12.781 -0.082 0.116 -15.720
total augmentation occupancy for first ion, spin component: 1
3.021 0.579 0.110 0.079 -0.007 0.044 0.032 -0.002
0.579 0.140 0.103 0.074 -0.003 0.020 0.014 -0.001
0.110 0.103 2.270 -0.037 0.093 0.279 -0.026 0.063
0.079 0.074 -0.037 2.303 -0.130 -0.026 0.295 -0.089
-0.007 -0.003 0.093 -0.130 2.461 0.063 -0.089 0.407
0.044 0.020 0.279 -0.026 0.063 0.039 -0.008 0.018
0.032 0.014 -0.026 0.295 -0.089 -0.008 0.044 -0.025
-0.002 -0.001 0.063 -0.089 0.407 0.018 -0.025 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -28.59663 934.27194 -59.90197 10.24181 -77.62631 -594.19015
Hartree 748.02195 1379.75491 688.30752 -5.43458 -41.44021 -439.23786
E(xc) -204.37672 -203.54676 -204.13674 0.04486 -0.05283 -0.24371
Local -1311.95508 -2873.29049 -1201.72722 -2.63353 115.86991 1026.91888
n-local 15.63293 15.43583 16.90782 0.23877 -0.70116 -0.01386
augment 8.18648 7.05844 6.80738 -0.11910 0.18343 0.05846
Kinetic 762.08974 729.56980 743.16246 -2.07205 3.55861 6.59129
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4642693 -3.2132815 -3.0476976 0.2661719 -0.2085529 -0.1169617
in kB -5.5503737 -5.1482468 -4.8829520 0.4264546 -0.3341387 -0.1873934
external PRESSURE = -5.1938575 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
-----------------------------------------------------------------------------------------------
-.287E+02 0.159E+03 0.661E+02 0.292E+02 -.172E+03 -.755E+02 -.300E+00 0.131E+02 0.934E+01 -.111E-03 -.476E-03 0.593E-04
-.348E+02 -.441E+02 0.122E+03 0.229E+02 0.404E+02 -.133E+03 0.119E+02 0.338E+01 0.111E+02 0.429E-04 -.738E-04 0.246E-03
0.409E+02 0.652E+02 -.135E+03 -.339E+02 -.688E+02 0.146E+03 -.694E+01 0.361E+01 -.112E+02 -.206E-03 -.278E-03 0.113E-03
0.279E+02 -.184E+03 -.200E+02 -.863E+01 0.210E+03 0.388E+02 -.191E+02 -.255E+02 -.186E+02 -.429E-03 -.341E-03 -.461E-03
0.966E+02 0.143E+03 -.502E+01 -.988E+02 -.146E+03 0.464E+01 0.201E+01 0.274E+01 0.430E+00 -.197E-03 0.225E-03 0.427E-03
-.155E+03 0.675E+02 0.257E+02 0.159E+03 -.687E+02 -.254E+02 -.413E+01 0.117E+01 -.236E+00 0.119E-03 -.514E-03 0.144E-03
0.888E+02 -.370E+02 -.141E+03 -.906E+02 0.385E+02 0.143E+03 0.169E+01 -.189E+01 -.222E+01 -.544E-04 -.926E-03 0.978E-04
-.440E+02 -.144E+03 0.397E+02 0.447E+02 0.147E+03 -.394E+02 -.854E+00 -.302E+01 -.146E+00 -.542E-04 0.571E-03 -.214E-04
0.369E+01 0.436E+02 -.248E+02 -.338E+01 -.461E+02 0.265E+02 -.313E+00 0.266E+01 -.170E+01 -.664E-04 -.481E-04 0.161E-04
0.428E+02 0.174E+02 0.271E+02 -.452E+02 -.176E+02 -.289E+02 0.241E+01 0.166E+00 0.193E+01 -.527E-04 -.245E-04 0.297E-04
-.307E+02 0.275E+02 0.349E+02 0.320E+02 -.291E+02 -.373E+02 -.138E+01 0.166E+01 0.238E+01 0.583E-04 -.117E-03 -.127E-04
-.422E+02 0.415E+01 -.298E+02 0.441E+02 -.381E+01 0.322E+02 -.195E+01 -.288E+00 -.244E+01 0.636E-04 -.410E-04 0.232E-04
0.473E+02 -.140E+01 -.190E+02 -.503E+02 0.115E+01 0.194E+02 0.305E+01 0.284E+00 -.476E+00 -.389E-04 -.585E-04 0.550E-05
-.111E+02 -.144E+02 -.467E+02 0.126E+02 0.151E+02 0.494E+02 -.154E+01 -.810E+00 -.269E+01 -.872E-05 -.198E-04 0.532E-04
0.234E+02 -.305E+02 0.147E+02 -.260E+02 0.317E+02 -.147E+02 0.273E+01 -.128E+01 -.267E-01 -.505E-04 0.122E-03 0.248E-06
-.215E+02 -.220E+02 0.338E+02 0.231E+02 0.229E+02 -.365E+02 -.146E+01 -.934E+00 0.262E+01 0.971E-05 0.106E-03 -.339E-04
-.276E+02 -.255E+02 -.238E+02 0.292E+02 0.265E+02 0.263E+02 -.154E+01 -.919E+00 -.256E+01 -.146E-04 0.810E-04 0.504E-05
0.380E+02 -.190E+02 0.879E+02 -.403E+02 0.191E+02 -.962E+02 0.216E+01 -.581E-01 0.817E+01 -.149E-03 -.127E-04 -.425E-03
-----------------------------------------------------------------------------------------------
0.136E+02 0.586E+01 0.634E+01 -.568E-13 -.675E-13 0.284E-13 -.136E+02 -.585E+01 -.635E+01 -.114E-02 -.183E-02 0.266E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.59113 2.58918 4.79714 0.171116 0.068793 -0.073830
5.47460 4.91116 3.76466 0.014866 -0.273275 -0.031840
3.07030 3.66329 6.77277 0.008883 0.021336 -0.052252
2.87925 6.34696 6.23291 0.172560 0.141742 0.104812
3.26076 2.40920 5.73066 -0.166551 0.052011 0.049811
5.91821 3.43237 4.31881 -0.064114 -0.027404 0.099442
2.51431 5.13318 7.27911 -0.069347 -0.292434 0.147467
5.63438 6.54485 3.76576 -0.208840 0.183742 0.128594
3.40735 1.15898 6.53008 -0.001431 0.078001 -0.036298
2.08597 2.33589 4.80213 0.059841 0.011292 0.116134
6.55555 2.66949 3.21747 -0.032765 0.000344 -0.044707
6.84707 3.57923 5.47752 -0.027585 0.054480 -0.009934
1.03977 4.99639 7.49896 0.087272 0.036071 -0.067129
3.22813 5.50510 8.53035 -0.041902 -0.044285 -0.060750
4.26486 7.15680 3.77911 0.101793 -0.045884 -0.028842
6.33316 6.98350 2.52958 0.078184 0.013853 -0.059800
6.38059 6.98345 4.97898 0.046210 0.048406 -0.007334
2.61547 6.32616 5.30456 -0.128193 -0.026789 -0.173544
-----------------------------------------------------------------------------------
total drift: 0.023491 0.000585 -0.012756
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3948844502 eV
energy without entropy= -90.4194942672 energy(sigma->0) = -90.40308772
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.980 0.005 4.219
2 1.232 2.980 0.005 4.217
3 1.233 2.976 0.004 4.213
4 1.243 2.956 0.010 4.209
5 0.669 0.953 0.310 1.931
6 0.669 0.956 0.308 1.932
7 0.673 0.956 0.302 1.931
8 0.687 0.979 0.207 1.873
9 0.151 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.16 15.75 1.15 26.06
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): 158.550
User time (sec): 157.726
System time (sec): 0.824
Elapsed time (sec): 158.828
Maximum memory used (kb): 891020.
Average memory used (kb): N/A
Minor page faults: 177861
Major page faults: 0
Voluntary context switches: 4332