./iterations/neb0_image03_iter15_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 21:09:37
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 0.469 0.233 0.479- 5 1.65 6 1.65
2 0.553 0.473 0.378- 6 1.68 8 1.72
3 0.332 0.373 0.662- 5 1.64 7 1.67
4 0.307 0.639 0.595- 18 0.96 7 1.67
5 0.330 0.240 0.567- 9 1.50 10 1.50 3 1.64 1 1.65
6 0.601 0.322 0.435- 11 1.50 12 1.50 1 1.65 2 1.68
7 0.274 0.522 0.710- 14 1.50 13 1.51 3 1.67 4 1.67
8 0.511 0.639 0.389- 16 1.48 17 1.51 15 1.60 2 1.72
9 0.325 0.119 0.654- 5 1.50
10 0.214 0.245 0.472- 5 1.50
11 0.670 0.242 0.328- 6 1.50
12 0.691 0.336 0.555- 6 1.50
13 0.125 0.502 0.722- 7 1.51
14 0.343 0.545 0.841- 7 1.50
15 0.381 0.729 0.365- 8 1.60
16 0.585 0.698 0.275- 8 1.48
17 0.575 0.681 0.520- 8 1.51
18 0.322 0.733 0.584- 4 0.96
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)
0.469173570 0.232996600 0.478626950
0.553279350 0.472552660 0.377585660
0.332079350 0.373103640 0.662244480
0.306919280 0.639017110 0.595000770
0.330203880 0.240318080 0.566702630
0.601222670 0.322225320 0.435311360
0.274246470 0.522255490 0.710108310
0.511217930 0.639081250 0.389163810
0.325154380 0.118520220 0.653744900
0.214115200 0.245356900 0.472073740
0.669896570 0.242036840 0.328257690
0.691210100 0.336344650 0.554952740
0.125476730 0.502178720 0.722197790
0.343325610 0.545305650 0.841438240
0.380908640 0.729235390 0.364944410
0.585403220 0.697768660 0.274800840
0.574679650 0.681316710 0.520054610
0.321573540 0.732904090 0.583849060
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)
0.46917357 0.23299660 0.47862695
0.55327935 0.47255266 0.37758566
0.33207935 0.37310364 0.66224448
0.30691928 0.63901711 0.59500077
0.33020388 0.24031808 0.56670263
0.60122267 0.32222532 0.43531136
0.27424647 0.52225549 0.71010831
0.51121793 0.63908125 0.38916381
0.32515438 0.11852022 0.65374490
0.21411520 0.24535690 0.47207374
0.66989657 0.24203684 0.32825769
0.69121010 0.33634465 0.55495274
0.12547673 0.50217872 0.72219779
0.34332561 0.54530565 0.84143824
0.38090864 0.72923539 0.36494441
0.58540322 0.69776866 0.27480084
0.57467965 0.68131671 0.52005461
0.32157354 0.73290409 0.58384906
position of ions in cartesian coordinates (Angst):
4.69173570 2.32996600 4.78626950
5.53279350 4.72552660 3.77585660
3.32079350 3.73103640 6.62244480
3.06919280 6.39017110 5.95000770
3.30203880 2.40318080 5.66702630
6.01222670 3.22225320 4.35311360
2.74246470 5.22255490 7.10108310
5.11217930 6.39081250 3.89163810
3.25154380 1.18520220 6.53744900
2.14115200 2.45356900 4.72073740
6.69896570 2.42036840 3.28257690
6.91210100 3.36344650 5.54952740
1.25476730 5.02178720 7.22197790
3.43325610 5.45305650 8.41438240
3.80908640 7.29235390 3.64944410
5.85403220 6.97768660 2.74800840
5.74679650 6.81316710 5.20054610
3.21573540 7.32904090 5.83849060
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1336
Maximum index for augmentation-charges 4066 (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 : 632
total energy-change (2. order) : 0.3609890E+03 (-0.1428055E+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 = 892.60093512
-Hartree energ DENC = -2695.75563391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.50234560
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01042361
eigenvalues EBANDS = -268.07305726
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 360.98898393 eV
energy without entropy = 360.99940754 energy(sigma->0) = 360.99245847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3568974E+03 (-0.3440599E+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 = 892.60093512
-Hartree energ DENC = -2695.75563391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.50234560
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00679915
eigenvalues EBANDS = -624.98764744
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.09161650 eV
energy without entropy = 4.08481736 energy(sigma->0) = 4.08935012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.9869314E+02 (-0.9831755E+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 = 892.60093512
-Hartree energ DENC = -2695.75563391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.50234560
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02202876
eigenvalues EBANDS = -723.69601427
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.60152071 eV
energy without entropy = -94.62354947 energy(sigma->0) = -94.60886363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4467242E+01 (-0.4455863E+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 = 892.60093512
-Hartree energ DENC = -2695.75563391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.50234560
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01389948
eigenvalues EBANDS = -728.15512729
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.06876301 eV
energy without entropy = -99.08266249 energy(sigma->0) = -99.07339617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9397337E-01 (-0.9392473E-01)
number of electron 49.9999973 magnetization
augmentation part 2.6856070 magnetization
Broyden mixing:
rms(total) = 0.21595E+01 rms(broyden)= 0.21583E+01
rms(prec ) = 0.26796E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.60093512
-Hartree energ DENC = -2695.75563391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.50234560
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01368301
eigenvalues EBANDS = -728.24888419
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.16273638 eV
energy without entropy = -99.17641939 energy(sigma->0) = -99.16729738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8551156E+01 (-0.3127301E+01)
number of electron 49.9999975 magnetization
augmentation part 2.1110515 magnetization
Broyden mixing:
rms(total) = 0.11203E+01 rms(broyden)= 0.11199E+01
rms(prec ) = 0.12538E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1307
1.1307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.60093512
-Hartree energ DENC = -2797.35333872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.15101049
PAW double counting = 2998.85994732 -2937.22572302
entropy T*S EENTRO = 0.03245638
eigenvalues EBANDS = -623.31201891
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61158014 eV
energy without entropy = -90.64403652 energy(sigma->0) = -90.62239894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.7590418E+00 (-0.1721792E+00)
number of electron 49.9999975 magnetization
augmentation part 2.0274852 magnetization
Broyden mixing:
rms(total) = 0.47707E+00 rms(broyden)= 0.47701E+00
rms(prec ) = 0.58710E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2363
1.1481 1.3245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.60093512
-Hartree energ DENC = -2820.39467405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.01721712
PAW double counting = 4425.80304603 -4364.24964265
entropy T*S EENTRO = 0.02997835
eigenvalues EBANDS = -601.29454949
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.85253836 eV
energy without entropy = -89.88251672 energy(sigma->0) = -89.86253115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3829291E+00 (-0.5830865E-01)
number of electron 49.9999976 magnetization
augmentation part 2.0500712 magnetization
Broyden mixing:
rms(total) = 0.17116E+00 rms(broyden)= 0.17114E+00
rms(prec ) = 0.23536E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4491
2.1588 1.0943 1.0943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.60093512
-Hartree energ DENC = -2834.63471141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.19932791
PAW double counting = 5040.17905898 -4978.62141010
entropy T*S EENTRO = 0.02763252
eigenvalues EBANDS = -587.85559345
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.46960923 eV
energy without entropy = -89.49724175 energy(sigma->0) = -89.47882007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9332928E-01 (-0.1381340E-01)
number of electron 49.9999976 magnetization
augmentation part 2.0512698 magnetization
Broyden mixing:
rms(total) = 0.43892E-01 rms(broyden)= 0.43868E-01
rms(prec ) = 0.88080E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4791
2.3688 1.0815 1.0815 1.3843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.60093512
-Hartree energ DENC = -2850.79266926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.22677883
PAW double counting = 5291.41618975 -5229.91716395
entropy T*S EENTRO = 0.02546677
eigenvalues EBANDS = -572.57096842
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.37627995 eV
energy without entropy = -89.40174672 energy(sigma->0) = -89.38476888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.7831916E-02 (-0.3861698E-02)
number of electron 49.9999976 magnetization
augmentation part 2.0427130 magnetization
Broyden mixing:
rms(total) = 0.31659E-01 rms(broyden)= 0.31647E-01
rms(prec ) = 0.57247E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5556
2.2791 2.2791 0.9518 1.1341 1.1341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.60093512
-Hartree energ DENC = -2858.70207670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.57011437
PAW double counting = 5318.12676090 -5256.64172804
entropy T*S EENTRO = 0.02403726
eigenvalues EBANDS = -564.98164216
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.36844804 eV
energy without entropy = -89.39248530 energy(sigma->0) = -89.37646046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4897253E-02 (-0.1430986E-02)
number of electron 49.9999976 magnetization
augmentation part 2.0498024 magnetization
Broyden mixing:
rms(total) = 0.17450E-01 rms(broyden)= 0.17438E-01
rms(prec ) = 0.34889E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5052
2.5726 2.3202 0.9719 0.9719 1.0973 1.0973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.60093512
-Hartree energ DENC = -2860.52822621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.52434073
PAW double counting = 5252.65540814 -5191.13165522
entropy T*S EENTRO = 0.02383319
eigenvalues EBANDS = -563.15313223
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.37334529 eV
energy without entropy = -89.39717848 energy(sigma->0) = -89.38128969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.7734221E-03 (-0.3151670E-03)
number of electron 49.9999976 magnetization
augmentation part 2.0477545 magnetization
Broyden mixing:
rms(total) = 0.13262E-01 rms(broyden)= 0.13261E-01
rms(prec ) = 0.25340E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5947
2.9219 2.5921 0.9378 1.2068 1.2068 1.1487 1.1487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.60093512
-Hartree energ DENC = -2862.89374178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.61885140
PAW double counting = 5265.33999988 -5203.81870944
entropy T*S EENTRO = 0.02339050
eigenvalues EBANDS = -560.87999558
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.37411871 eV
energy without entropy = -89.39750921 energy(sigma->0) = -89.38191555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.4540718E-02 (-0.6935308E-03)
number of electron 49.9999976 magnetization
augmentation part 2.0454522 magnetization
Broyden mixing:
rms(total) = 0.12418E-01 rms(broyden)= 0.12407E-01
rms(prec ) = 0.18686E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5748
3.0926 2.3113 2.1193 1.1228 1.1228 0.9393 0.9452 0.9452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.60093512
-Hartree energ DENC = -2864.75940747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.64183282
PAW double counting = 5261.92237067 -5200.39168830
entropy T*S EENTRO = 0.02288466
eigenvalues EBANDS = -559.05073813
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.37865943 eV
energy without entropy = -89.40154409 energy(sigma->0) = -89.38628765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1532428E-02 (-0.1221490E-03)
number of electron 49.9999976 magnetization
augmentation part 2.0455903 magnetization
Broyden mixing:
rms(total) = 0.76884E-02 rms(broyden)= 0.76877E-02
rms(prec ) = 0.12033E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6209
3.7694 2.4459 2.2958 1.1276 1.1276 0.9169 0.9615 0.9716 0.9716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.60093512
-Hartree energ DENC = -2865.40156524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.66183073
PAW double counting = 5266.86436819 -5205.33304520
entropy T*S EENTRO = 0.02284870
eigenvalues EBANDS = -558.43071537
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.38019186 eV
energy without entropy = -89.40304056 energy(sigma->0) = -89.38780809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.2252259E-02 (-0.1357824E-03)
number of electron 49.9999976 magnetization
augmentation part 2.0455400 magnetization
Broyden mixing:
rms(total) = 0.29578E-02 rms(broyden)= 0.29489E-02
rms(prec ) = 0.58324E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7296
4.9201 2.7534 2.0826 1.4608 1.1045 1.1045 0.9391 0.9391 0.9961 0.9961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.60093512
-Hartree energ DENC = -2865.91239775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.66697608
PAW double counting = 5265.92121235 -5204.39016298
entropy T*S EENTRO = 0.02280545
eigenvalues EBANDS = -557.92696360
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.38244412 eV
energy without entropy = -89.40524957 energy(sigma->0) = -89.39004594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.1724254E-02 (-0.2304569E-04)
number of electron 49.9999976 magnetization
augmentation part 2.0460867 magnetization
Broyden mixing:
rms(total) = 0.30975E-02 rms(broyden)= 0.30969E-02
rms(prec ) = 0.46151E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7608
5.4992 2.7565 2.3878 0.9995 0.9995 1.4740 1.1220 1.1220 1.2494 0.9266
0.8319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.60093512
-Hartree energ DENC = -2865.94835341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.65469327
PAW double counting = 5262.34894368 -5200.81669254
entropy T*S EENTRO = 0.02278102
eigenvalues EBANDS = -557.88162671
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.38416837 eV
energy without entropy = -89.40694939 energy(sigma->0) = -89.39176205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.8324267E-03 (-0.8367591E-05)
number of electron 49.9999976 magnetization
augmentation part 2.0461045 magnetization
Broyden mixing:
rms(total) = 0.17873E-02 rms(broyden)= 0.17870E-02
rms(prec ) = 0.27082E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8249
6.1672 2.8935 2.3802 1.6284 1.6284 1.0135 1.0135 1.1280 1.1280 1.0019
0.9578 0.9578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.60093512
-Hartree energ DENC = -2866.07912562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.65744316
PAW double counting = 5264.04361232 -5202.51216365
entropy T*S EENTRO = 0.02276885
eigenvalues EBANDS = -557.75362218
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.38500080 eV
energy without entropy = -89.40776965 energy(sigma->0) = -89.39259042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 719
total energy-change (2. order) :-0.5716228E-03 (-0.2370285E-04)
number of electron 49.9999976 magnetization
augmentation part 2.0457520 magnetization
Broyden mixing:
rms(total) = 0.23913E-02 rms(broyden)= 0.23892E-02
rms(prec ) = 0.31217E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8608
6.8273 3.3341 2.6255 1.9902 1.0305 1.0305 1.0985 1.0985 1.1480 1.1480
1.0030 1.0030 0.8534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.60093512
-Hartree energ DENC = -2866.07700093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.65584461
PAW double counting = 5265.19848882 -5203.66770133
entropy T*S EENTRO = 0.02277325
eigenvalues EBANDS = -557.75406315
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.38557242 eV
energy without entropy = -89.40834567 energy(sigma->0) = -89.39316350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1309063E-03 (-0.4532555E-05)
number of electron 49.9999976 magnetization
augmentation part 2.0459288 magnetization
Broyden mixing:
rms(total) = 0.11859E-02 rms(broyden)= 0.11857E-02
rms(prec ) = 0.15167E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8591
7.1426 3.5088 2.6051 2.1319 1.1720 1.1720 1.0391 1.0391 1.2706 1.1016
1.1016 0.9184 0.9124 0.9124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.60093512
-Hartree energ DENC = -2866.06196117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.65437583
PAW double counting = 5265.04385905 -5203.51305862
entropy T*S EENTRO = 0.02278034
eigenvalues EBANDS = -557.76778508
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.38570333 eV
energy without entropy = -89.40848367 energy(sigma->0) = -89.39329678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.6414354E-04 (-0.2874245E-05)
number of electron 49.9999976 magnetization
augmentation part 2.0459514 magnetization
Broyden mixing:
rms(total) = 0.35369E-03 rms(broyden)= 0.35197E-03
rms(prec ) = 0.54168E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8857
7.3758 4.0409 2.6124 2.2671 1.6781 1.1144 1.1144 1.0382 1.0382 1.0845
1.0845 1.0129 1.0129 0.8831 0.9274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.60093512
-Hartree energ DENC = -2866.05185479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.65373646
PAW double counting = 5264.88296892 -5203.35213424
entropy T*S EENTRO = 0.02277058
eigenvalues EBANDS = -557.77734072
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.38576747 eV
energy without entropy = -89.40853805 energy(sigma->0) = -89.39335766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.7968095E-04 (-0.7432141E-06)
number of electron 49.9999976 magnetization
augmentation part 2.0459496 magnetization
Broyden mixing:
rms(total) = 0.25590E-03 rms(broyden)= 0.25576E-03
rms(prec ) = 0.34630E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9214
7.7009 4.3949 2.7551 2.4909 2.0116 1.1134 1.1134 1.0086 1.0086 1.3000
1.1010 1.1010 0.9441 0.9441 0.8771 0.8771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.60093512
-Hartree energ DENC = -2866.04132062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.65355451
PAW double counting = 5264.97737259 -5203.44651562
entropy T*S EENTRO = 0.02277262
eigenvalues EBANDS = -557.78779696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.38584715 eV
energy without entropy = -89.40861977 energy(sigma->0) = -89.39343803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3037288E-04 (-0.6439424E-06)
number of electron 49.9999976 magnetization
augmentation part 2.0459212 magnetization
Broyden mixing:
rms(total) = 0.37598E-03 rms(broyden)= 0.37588E-03
rms(prec ) = 0.47322E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9052
7.7462 4.5052 2.6706 2.6706 1.9948 1.1422 1.1422 1.4762 1.0037 1.0037
1.1116 1.1116 1.1118 1.1118 0.9110 0.8378 0.8378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.60093512
-Hartree energ DENC = -2866.04109845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.65385509
PAW double counting = 5265.02339285 -5203.49253733
entropy T*S EENTRO = 0.02277535
eigenvalues EBANDS = -557.78835135
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.38587753 eV
energy without entropy = -89.40865288 energy(sigma->0) = -89.39346931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 482
total energy-change (2. order) :-0.8840213E-05 (-0.1807787E-06)
number of electron 49.9999976 magnetization
augmentation part 2.0459212 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.60093512
-Hartree energ DENC = -2866.03768750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.65363226
PAW double counting = 5264.74733910 -5203.21639331
entropy T*S EENTRO = 0.02277499
eigenvalues EBANDS = -557.79163823
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.38588637 eV
energy without entropy = -89.40866135 energy(sigma->0) = -89.39347803
--------------------------------------------------------------------------------------------------------
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 -79.5546 2 -79.4153 3 -79.6798 4 -79.9011 5 -93.1293
6 -93.1551 7 -93.3751 8 -92.9556 9 -39.6764 10 -39.6157
11 -39.5952 12 -39.5519 13 -39.6244 14 -39.7087 15 -39.4632
16 -39.1799 17 -39.4559 18 -44.4892
E-fermi : -5.5909 XC(G=0): -2.6606 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2442 2.00000
2 -23.9001 2.00000
3 -23.4301 2.00000
4 -22.9986 2.00000
5 -14.1905 2.00000
6 -13.4607 2.00000
7 -12.7281 2.00000
8 -11.6327 2.00000
9 -10.4014 2.00000
10 -9.8632 2.00000
11 -9.3252 2.00000
12 -9.1615 2.00000
13 -8.7689 2.00000
14 -8.5609 2.00000
15 -8.3674 2.00000
16 -7.9608 2.00000
17 -7.6559 2.00000
18 -7.3647 2.00000
19 -7.0712 2.00000
20 -7.0280 2.00000
21 -6.8281 2.00000
22 -6.2085 2.00011
23 -6.0684 2.00378
24 -5.9198 2.04207
25 -5.7434 1.95952
26 -0.7256 -0.00000
27 0.0571 0.00000
28 0.4032 0.00000
29 0.5992 0.00000
30 0.6409 0.00000
31 1.0837 0.00000
32 1.3024 0.00000
33 1.4435 0.00000
34 1.5211 0.00000
35 1.6524 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2448 2.00000
2 -23.9005 2.00000
3 -23.4306 2.00000
4 -22.9991 2.00000
5 -14.1908 2.00000
6 -13.4611 2.00000
7 -12.7284 2.00000
8 -11.6332 2.00000
9 -10.4002 2.00000
10 -9.8639 2.00000
11 -9.3272 2.00000
12 -9.1625 2.00000
13 -8.7680 2.00000
14 -8.5610 2.00000
15 -8.3676 2.00000
16 -7.9615 2.00000
17 -7.6572 2.00000
18 -7.3659 2.00000
19 -7.0725 2.00000
20 -7.0296 2.00000
21 -6.8297 2.00000
22 -6.2087 2.00011
23 -6.0647 2.00408
24 -5.9224 2.04089
25 -5.7473 1.97046
26 -0.7170 -0.00000
27 0.1927 0.00000
28 0.4130 0.00000
29 0.6491 0.00000
30 0.6656 0.00000
31 0.8604 0.00000
32 1.1422 0.00000
33 1.4220 0.00000
34 1.5487 0.00000
35 1.5995 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2448 2.00000
2 -23.9006 2.00000
3 -23.4305 2.00000
4 -22.9991 2.00000
5 -14.1892 2.00000
6 -13.4622 2.00000
7 -12.7310 2.00000
8 -11.6328 2.00000
9 -10.3958 2.00000
10 -9.8627 2.00000
11 -9.3252 2.00000
12 -9.1708 2.00000
13 -8.7672 2.00000
14 -8.5627 2.00000
15 -8.3703 2.00000
16 -7.9630 2.00000
17 -7.6570 2.00000
18 -7.3648 2.00000
19 -7.0711 2.00000
20 -7.0207 2.00000
21 -6.8261 2.00000
22 -6.2118 2.00010
23 -6.0699 2.00366
24 -5.9249 2.03977
25 -5.7363 1.93792
26 -0.6853 -0.00000
27 0.0196 0.00000
28 0.3184 0.00000
29 0.5818 0.00000
30 0.7220 0.00000
31 0.9874 0.00000
32 1.1954 0.00000
33 1.4126 0.00000
34 1.4927 0.00000
35 1.6365 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2449 2.00000
2 -23.9006 2.00000
3 -23.4305 2.00000
4 -22.9991 2.00000
5 -14.1908 2.00000
6 -13.4610 2.00000
7 -12.7284 2.00000
8 -11.6333 2.00000
9 -10.4011 2.00000
10 -9.8638 2.00000
11 -9.3264 2.00000
12 -9.1612 2.00000
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14 -8.5621 2.00000
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19 -7.0728 2.00000
20 -7.0282 2.00000
21 -6.8277 2.00000
22 -6.2101 2.00011
23 -6.0694 2.00370
24 -5.9195 2.04220
25 -5.7451 1.96428
26 -0.7238 -0.00000
27 0.1747 0.00000
28 0.3961 0.00000
29 0.5302 0.00000
30 0.7212 0.00000
31 1.0062 0.00000
32 1.1892 0.00000
33 1.4573 0.00000
34 1.4876 0.00000
35 1.5789 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2448 2.00000
2 -23.9006 2.00000
3 -23.4305 2.00000
4 -22.9991 2.00000
5 -14.1891 2.00000
6 -13.4624 2.00000
7 -12.7309 2.00000
8 -11.6329 2.00000
9 -10.3944 2.00000
10 -9.8629 2.00000
11 -9.3266 2.00000
12 -9.1715 2.00000
13 -8.7658 2.00000
14 -8.5624 2.00000
15 -8.3701 2.00000
16 -7.9632 2.00000
17 -7.6576 2.00000
18 -7.3649 2.00000
19 -7.0717 2.00000
20 -7.0213 2.00000
21 -6.8272 2.00000
22 -6.2113 2.00010
23 -6.0651 2.00404
24 -5.9267 2.03895
25 -5.7397 1.94858
26 -0.6834 -0.00000
27 0.0837 0.00000
28 0.4470 0.00000
29 0.5631 0.00000
30 0.8497 0.00000
31 0.8711 0.00000
32 1.1267 0.00000
33 1.2975 0.00000
34 1.4515 0.00000
35 1.5579 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2448 2.00000
2 -23.9005 2.00000
3 -23.4304 2.00000
4 -22.9992 2.00000
5 -14.1891 2.00000
6 -13.4622 2.00000
7 -12.7309 2.00000
8 -11.6330 2.00000
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15 -8.3692 2.00000
16 -7.9629 2.00000
17 -7.6580 2.00000
18 -7.3649 2.00000
19 -7.0721 2.00000
20 -7.0199 2.00000
21 -6.8251 2.00000
22 -6.2129 2.00010
23 -6.0700 2.00365
24 -5.9239 2.04019
25 -5.7370 1.93989
26 -0.6829 -0.00000
27 0.0393 0.00000
28 0.3805 0.00000
29 0.6359 0.00000
30 0.8498 0.00000
31 0.9094 0.00000
32 1.0466 0.00000
33 1.2723 0.00000
34 1.4463 0.00000
35 1.6332 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2447 2.00000
2 -23.9005 2.00000
3 -23.4305 2.00000
4 -22.9991 2.00000
5 -14.1907 2.00000
6 -13.4611 2.00000
7 -12.7284 2.00000
8 -11.6334 2.00000
9 -10.3997 2.00000
10 -9.8641 2.00000
11 -9.3278 2.00000
12 -9.1619 2.00000
13 -8.7678 2.00000
14 -8.5614 2.00000
15 -8.3668 2.00000
16 -7.9614 2.00000
17 -7.6581 2.00000
18 -7.3659 2.00000
19 -7.0729 2.00000
20 -7.0290 2.00000
21 -6.8287 2.00000
22 -6.2095 2.00011
23 -6.0649 2.00407
24 -5.9212 2.04141
25 -5.7483 1.97323
26 -0.7153 -0.00000
27 0.2424 0.00000
28 0.4391 0.00000
29 0.6091 0.00000
30 0.8160 0.00000
31 0.9030 0.00000
32 1.1503 0.00000
33 1.2708 0.00000
34 1.5046 0.00000
35 1.5812 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2443 2.00000
2 -23.9001 2.00000
3 -23.4301 2.00000
4 -22.9987 2.00000
5 -14.1889 2.00000
6 -13.4620 2.00000
7 -12.7306 2.00000
8 -11.6327 2.00000
9 -10.3936 2.00000
10 -9.8629 2.00000
11 -9.3270 2.00000
12 -9.1706 2.00000
13 -8.7652 2.00000
14 -8.5625 2.00000
15 -8.3687 2.00000
16 -7.9627 2.00000
17 -7.6582 2.00000
18 -7.3643 2.00000
19 -7.0717 2.00000
20 -7.0202 2.00000
21 -6.8256 2.00000
22 -6.2118 2.00010
23 -6.0649 2.00406
24 -5.9253 2.03960
25 -5.7399 1.94916
26 -0.6800 -0.00000
27 0.0921 0.00000
28 0.4628 0.00000
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30 0.9005 0.00000
31 0.9928 0.00000
32 1.2134 0.00000
33 1.3197 0.00000
34 1.3816 0.00000
35 1.5465 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
13.658 -16.733 -0.045 -0.022 0.004 0.056 0.027 -0.005
-16.733 20.531 0.057 0.028 -0.006 -0.072 -0.035 0.007
-0.045 0.057 -10.223 0.011 -0.036 12.624 -0.015 0.048
-0.022 0.028 0.011 -10.225 0.060 -0.015 12.627 -0.081
0.004 -0.006 -0.036 0.060 -10.318 0.048 -0.081 12.752
0.056 -0.072 12.624 -0.015 0.048 -15.508 0.020 -0.064
0.027 -0.035 -0.015 12.627 -0.081 0.020 -15.512 0.108
-0.005 0.007 0.048 -0.081 12.752 -0.064 0.108 -15.679
total augmentation occupancy for first ion, spin component: 1
3.000 0.567 0.155 0.074 -0.015 0.063 0.030 -0.006
0.567 0.139 0.145 0.070 -0.014 0.029 0.014 -0.003
0.155 0.145 2.262 -0.018 0.069 0.279 -0.014 0.049
0.074 0.070 -0.018 2.282 -0.119 -0.014 0.284 -0.083
-0.015 -0.014 0.069 -0.119 2.451 0.049 -0.083 0.410
0.063 0.029 0.279 -0.014 0.049 0.039 -0.004 0.014
0.030 0.014 -0.014 0.284 -0.083 -0.004 0.041 -0.023
-0.006 -0.003 0.049 -0.083 0.410 0.014 -0.023 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 -84.23699 1138.21889 -161.38310 -90.05642 -59.11276 -617.87771
Hartree 695.67485 1515.24417 655.12287 -60.40373 -32.04080 -444.28015
E(xc) -203.36207 -202.11769 -203.44175 -0.06747 -0.12435 -0.42142
Local -1202.48044 -3189.98893 -1088.53052 152.01692 87.45855 1048.72835
n-local 13.99971 13.45548 14.74028 -1.37831 -0.47371 0.86811
augment 8.24930 5.84648 8.40081 0.18433 0.29784 0.47443
Kinetic 759.00341 699.96136 762.92734 3.44405 5.81298 10.89873
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.6191797 -11.8471816 -4.6310184 3.7393757 1.8177528 -1.6096638
in kB -9.0029224 -18.9812858 -7.4197127 5.9911430 2.9123623 -2.5789669
external PRESSURE = -11.8013070 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
-----------------------------------------------------------------------------------------------
-.330E+02 0.182E+03 0.634E+02 0.348E+02 -.200E+03 -.723E+02 -.180E+01 0.183E+02 0.894E+01 0.377E-03 -.914E-03 -.179E-03
-.717E+02 -.453E+02 0.134E+03 0.728E+02 0.449E+02 -.147E+03 -.189E+01 0.803E+00 0.136E+02 0.115E-05 0.304E-03 0.416E-03
0.310E+02 0.487E+02 -.141E+03 -.200E+02 -.503E+02 0.152E+03 -.111E+02 0.252E+01 -.112E+02 -.159E-03 0.280E-03 0.317E-03
0.691E+02 -.126E+03 0.109E+02 -.702E+02 0.106E+03 -.292E+02 0.870E+00 0.181E+02 0.186E+02 0.169E-03 0.346E-03 -.342E-03
0.117E+03 0.134E+03 -.703E+01 -.120E+03 -.136E+03 0.663E+01 0.243E+01 0.160E+01 0.181E+00 -.142E-03 -.324E-03 0.512E-04
-.163E+03 0.572E+02 0.280E+02 0.166E+03 -.596E+02 -.268E+02 -.359E+01 0.308E+01 -.147E+01 0.406E-03 -.637E-03 0.262E-03
0.870E+02 -.477E+02 -.140E+03 -.898E+02 0.472E+02 0.145E+03 0.287E+01 0.308E+00 -.539E+01 0.509E-04 0.645E-03 -.314E-03
-.439E+01 -.119E+03 0.507E+02 0.108E+02 0.128E+03 -.515E+02 -.542E+01 -.814E+01 0.715E+00 -.211E-03 0.772E-03 0.233E-03
0.110E+02 0.412E+02 -.272E+02 -.111E+02 -.436E+02 0.289E+02 0.915E-01 0.252E+01 -.182E+01 -.345E-04 -.117E-03 0.244E-04
0.443E+02 0.136E+02 0.276E+02 -.466E+02 -.135E+02 -.294E+02 0.239E+01 -.104E+00 0.198E+01 -.707E-04 -.440E-04 -.112E-04
-.321E+02 0.265E+02 0.333E+02 0.333E+02 -.279E+02 -.354E+02 -.141E+01 0.170E+01 0.219E+01 0.450E-04 -.726E-04 -.435E-05
-.423E+02 0.378E+01 -.300E+02 0.440E+02 -.339E+01 0.323E+02 -.184E+01 -.258E+00 -.245E+01 0.691E-04 -.168E-04 0.374E-04
0.490E+02 -.907E+00 -.171E+02 -.517E+02 0.722E+00 0.174E+02 0.303E+01 0.461E+00 -.235E+00 -.729E-04 0.122E-04 0.261E-04
-.100E+02 -.122E+02 -.475E+02 0.113E+02 0.128E+02 0.500E+02 -.145E+01 -.403E+00 -.273E+01 0.161E-04 0.563E-04 0.517E-04
0.212E+02 -.289E+02 0.236E+02 -.225E+02 0.289E+02 -.237E+02 0.190E+01 -.153E+01 0.474E+00 0.885E-05 0.460E-04 0.612E-04
-.210E+02 -.259E+02 0.337E+02 0.229E+02 0.271E+02 -.363E+02 -.151E+01 -.126E+01 0.241E+01 -.239E-05 0.894E-04 -.139E-04
-.295E+02 -.271E+02 -.240E+02 0.305E+02 0.280E+02 0.262E+02 -.130E+01 -.781E+00 -.255E+01 -.639E-04 0.648E-04 0.210E-04
-.348E+01 -.102E+03 0.567E+01 0.483E+01 0.111E+03 -.653E+01 -.135E+01 -.853E+01 0.129E+01 -.594E-04 -.491E-03 0.756E-04
-----------------------------------------------------------------------------------------------
0.191E+02 -.283E+02 -.226E+02 0.435E-13 -.568E-13 0.453E-13 -.191E+02 0.283E+02 0.225E+02 0.327E-03 -.103E-05 0.711E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69174 2.32997 4.78627 -0.013298 0.035999 0.048709
5.53279 4.72553 3.77586 -0.777259 0.397791 0.279934
3.32079 3.73104 6.62244 -0.146273 0.889118 0.073797
3.06919 6.39017 5.95001 -0.296381 -1.742186 0.396713
3.30204 2.40318 5.66703 0.104827 -0.097943 -0.215147
6.01223 3.22225 4.35311 -0.453721 0.657596 -0.190841
2.74246 5.22255 7.10108 0.096860 -0.163408 -0.276082
5.11218 6.39081 3.89164 0.969221 0.109983 -0.102314
3.25154 1.18520 6.53745 -0.011334 0.141477 -0.086978
2.14115 2.45357 4.72074 0.090905 -0.013334 0.111885
6.69897 2.42037 3.28258 -0.151130 0.368698 0.086991
6.91210 3.36345 5.54953 -0.150706 0.139008 -0.189043
1.25477 5.02179 7.22198 0.269525 0.277672 0.014213
3.43326 5.45306 8.41438 -0.172254 0.209391 -0.252334
3.80909 7.29235 3.64944 0.560562 -1.520589 0.323902
5.85403 6.97769 2.74801 0.362525 -0.082346 -0.113797
5.74680 6.81317 5.20055 -0.283553 0.034335 -0.338035
3.21574 7.32904 5.83849 0.001485 0.358737 0.428428
-----------------------------------------------------------------------------------
total drift: 0.011121 -0.021660 -0.015533
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.3858863668 eV
energy without entropy= -89.4086613549 energy(sigma->0) = -89.39347803
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.967 0.005 4.209
2 1.231 2.931 0.004 4.166
3 1.234 2.969 0.004 4.208
4 1.228 2.976 0.008 4.212
5 0.670 0.952 0.306 1.928
6 0.667 0.923 0.284 1.874
7 0.664 0.916 0.280 1.859
8 0.674 0.903 0.173 1.750
9 0.151 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.150 0.001 0.000 0.150
12 0.150 0.001 0.000 0.151
13 0.150 0.001 0.000 0.150
14 0.150 0.001 0.000 0.150
15 0.139 0.000 0.000 0.139
16 0.153 0.001 0.000 0.154
17 0.148 0.001 0.000 0.149
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.10 15.55 1.07 25.71
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.393
User time (sec): 161.101
System time (sec): 1.292
Elapsed time (sec): 162.539
Maximum memory used (kb): 890616.
Average memory used (kb): N/A
Minor page faults: 178542
Major page faults: 0
Voluntary context switches: 3274