iterations/neb0_image01_iter293_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 10:10:43
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.460 0.260 0.481- 5 1.64 6 1.64
2 0.551 0.480 0.353- 6 1.64 8 1.65
3 0.323 0.365 0.688- 5 1.64 7 1.65
4 0.277 0.626 0.615- 18 0.97 7 1.65
5 0.327 0.247 0.575- 9 1.48 10 1.49 3 1.64 1 1.64
6 0.593 0.340 0.427- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.255 0.510 0.730- 13 1.48 14 1.48 4 1.65 3 1.65
8 0.541 0.644 0.359- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.335 0.116 0.645- 5 1.48
10 0.207 0.255 0.488- 5 1.49
11 0.660 0.253 0.328- 6 1.48
12 0.682 0.372 0.542- 6 1.49
13 0.108 0.493 0.741- 7 1.48
14 0.318 0.551 0.858- 7 1.48
15 0.411 0.687 0.302- 8 1.49
16 0.654 0.704 0.282- 8 1.49
17 0.550 0.691 0.501- 8 1.50
18 0.359 0.678 0.618- 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)
0.460426210 0.259752560 0.480992250
0.550566240 0.479651220 0.352639730
0.322530130 0.365447240 0.687624640
0.277148040 0.626310870 0.614981320
0.327356180 0.246827460 0.575175500
0.592847670 0.340025170 0.427198720
0.254558520 0.509957030 0.729786550
0.541148830 0.643867030 0.358874340
0.334707240 0.116151050 0.645311670
0.207431680 0.255383790 0.487735050
0.659769440 0.253105330 0.327852530
0.681900840 0.371658070 0.542095730
0.107874090 0.492574050 0.740980260
0.318015450 0.551225590 0.857533830
0.410936500 0.687327650 0.301667650
0.653579130 0.704279020 0.281836990
0.550123310 0.690649820 0.501148640
0.359166430 0.678324650 0.617622440
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)
0.46042621 0.25975256 0.48099225
0.55056624 0.47965122 0.35263973
0.32253013 0.36544724 0.68762464
0.27714804 0.62631087 0.61498132
0.32735618 0.24682746 0.57517550
0.59284767 0.34002517 0.42719872
0.25455852 0.50995703 0.72978655
0.54114883 0.64386703 0.35887434
0.33470724 0.11615105 0.64531167
0.20743168 0.25538379 0.48773505
0.65976944 0.25310533 0.32785253
0.68190084 0.37165807 0.54209573
0.10787409 0.49257405 0.74098026
0.31801545 0.55122559 0.85753383
0.41093650 0.68732765 0.30166765
0.65357913 0.70427902 0.28183699
0.55012331 0.69064982 0.50114864
0.35916643 0.67832465 0.61762244
position of ions in cartesian coordinates (Angst):
4.60426210 2.59752560 4.80992250
5.50566240 4.79651220 3.52639730
3.22530130 3.65447240 6.87624640
2.77148040 6.26310870 6.14981320
3.27356180 2.46827460 5.75175500
5.92847670 3.40025170 4.27198720
2.54558520 5.09957030 7.29786550
5.41148830 6.43867030 3.58874340
3.34707240 1.16151050 6.45311670
2.07431680 2.55383790 4.87735050
6.59769440 2.53105330 3.27852530
6.81900840 3.71658070 5.42095730
1.07874090 4.92574050 7.40980260
3.18015450 5.51225590 8.57533830
4.10936500 6.87327650 3.01667650
6.53579130 7.04279020 2.81836990
5.50123310 6.90649820 5.01148640
3.59166430 6.78324650 6.17622440
--------------------------------------------------------------------------------------------------------
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 218272. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1522. 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 1354
Maximum index for augmentation-charges 4069 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3635638E+03 (-0.1433421E+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 = 851.51780651
-Hartree energ DENC = -2645.19028874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89657889
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01048131
eigenvalues EBANDS = -275.39563629
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.56375967 eV
energy without entropy = 363.55327836 energy(sigma->0) = 363.56026590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) :-0.3604279E+03 (-0.3481315E+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 = 851.51780651
-Hartree energ DENC = -2645.19028874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89657889
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145606
eigenvalues EBANDS = -635.81451025
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.13586046 eV
energy without entropy = 3.13440439 energy(sigma->0) = 3.13537510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9873327E+02 (-0.9839328E+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 = 851.51780651
-Hartree energ DENC = -2645.19028874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89657889
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02103418
eigenvalues EBANDS = -734.56736235
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.59741352 eV
energy without entropy = -95.61844770 energy(sigma->0) = -95.60442491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4664412E+01 (-0.4651734E+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 = 851.51780651
-Hartree energ DENC = -2645.19028874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89657889
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03105292
eigenvalues EBANDS = -739.24179299
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26182542 eV
energy without entropy = -100.29287834 energy(sigma->0) = -100.27217639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8886399E-01 (-0.8882203E-01)
number of electron 50.0000141 magnetization
augmentation part 2.6717528 magnetization
Broyden mixing:
rms(total) = 0.22280E+01 rms(broyden)= 0.22270E+01
rms(prec ) = 0.27378E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.51780651
-Hartree energ DENC = -2645.19028874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89657889
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03059457
eigenvalues EBANDS = -739.33019863
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.35068942 eV
energy without entropy = -100.38128398 energy(sigma->0) = -100.36088761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8638200E+01 (-0.3089900E+01)
number of electron 50.0000123 magnetization
augmentation part 2.1101562 magnetization
Broyden mixing:
rms(total) = 0.11736E+01 rms(broyden)= 0.11732E+01
rms(prec ) = 0.13067E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1707
1.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.51780651
-Hartree energ DENC = -2748.33198391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.66942529
PAW double counting = 3114.10543100 -3052.52421453
entropy T*S EENTRO = 0.01860586
eigenvalues EBANDS = -632.80271108
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71248966 eV
energy without entropy = -91.73109552 energy(sigma->0) = -91.71869162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8197076E+00 (-0.1851170E+00)
number of electron 50.0000120 magnetization
augmentation part 2.0226634 magnetization
Broyden mixing:
rms(total) = 0.48401E+00 rms(broyden)= 0.48394E+00
rms(prec ) = 0.59004E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2623
1.1402 1.3844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.51780651
-Hartree energ DENC = -2774.76427246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.77483652
PAW double counting = 4757.59579943 -4696.12990722
entropy T*S EENTRO = 0.01779942
eigenvalues EBANDS = -607.53999546
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89278206 eV
energy without entropy = -90.91058149 energy(sigma->0) = -90.89871520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3805563E+00 (-0.5564783E-01)
number of electron 50.0000120 magnetization
augmentation part 2.0459700 magnetization
Broyden mixing:
rms(total) = 0.16859E+00 rms(broyden)= 0.16858E+00
rms(prec ) = 0.22892E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4699
2.2085 1.1006 1.1006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.51780651
-Hartree energ DENC = -2789.71508182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.01196021
PAW double counting = 5474.90807956 -5413.44504508
entropy T*S EENTRO = 0.01732596
eigenvalues EBANDS = -593.44242229
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51222576 eV
energy without entropy = -90.52955172 energy(sigma->0) = -90.51800108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8589580E-01 (-0.1364460E-01)
number of electron 50.0000120 magnetization
augmentation part 2.0493797 magnetization
Broyden mixing:
rms(total) = 0.42794E-01 rms(broyden)= 0.42772E-01
rms(prec ) = 0.85087E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5217
2.3729 1.1098 1.1098 1.4943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.51780651
-Hartree energ DENC = -2805.76642268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.04895864
PAW double counting = 5790.54182106 -5729.13497311
entropy T*S EENTRO = 0.01694929
eigenvalues EBANDS = -578.28562086
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42632995 eV
energy without entropy = -90.44327924 energy(sigma->0) = -90.43197971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.5370690E-02 (-0.4628747E-02)
number of electron 50.0000120 magnetization
augmentation part 2.0382857 magnetization
Broyden mixing:
rms(total) = 0.31879E-01 rms(broyden)= 0.31865E-01
rms(prec ) = 0.54201E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5415
2.2818 2.2818 0.9090 1.1174 1.1174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.51780651
-Hartree energ DENC = -2814.51502010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41721894
PAW double counting = 5827.69019606 -5766.29708985
entropy T*S EENTRO = 0.01684278
eigenvalues EBANDS = -569.88606480
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42095926 eV
energy without entropy = -90.43780204 energy(sigma->0) = -90.42657352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3699297E-02 (-0.6747419E-03)
number of electron 50.0000120 magnetization
augmentation part 2.0404590 magnetization
Broyden mixing:
rms(total) = 0.14211E-01 rms(broyden)= 0.14210E-01
rms(prec ) = 0.32756E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5475
2.6742 1.9448 1.0374 1.1573 1.2355 1.2355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.51780651
-Hartree energ DENC = -2815.50479268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36847472
PAW double counting = 5775.65913023 -5714.23307704
entropy T*S EENTRO = 0.01657679
eigenvalues EBANDS = -568.88392828
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42465856 eV
energy without entropy = -90.44123534 energy(sigma->0) = -90.43018415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.3521679E-02 (-0.7533188E-03)
number of electron 50.0000120 magnetization
augmentation part 2.0452436 magnetization
Broyden mixing:
rms(total) = 0.13403E-01 rms(broyden)= 0.13392E-01
rms(prec ) = 0.23581E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5179
2.6163 2.6163 0.9521 1.1274 1.1274 1.0927 1.0927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.51780651
-Hartree energ DENC = -2817.88053612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43617401
PAW double counting = 5772.85237611 -5711.41240172
entropy T*S EENTRO = 0.01624147
eigenvalues EBANDS = -566.59299169
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42818024 eV
energy without entropy = -90.44442171 energy(sigma->0) = -90.43359406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.2595923E-02 (-0.1751893E-03)
number of electron 50.0000120 magnetization
augmentation part 2.0436505 magnetization
Broyden mixing:
rms(total) = 0.76314E-02 rms(broyden)= 0.76300E-02
rms(prec ) = 0.14757E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6501
3.3243 2.5348 2.0688 0.9320 1.0904 1.0904 1.0800 1.0800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.51780651
-Hartree energ DENC = -2818.80142581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42575758
PAW double counting = 5754.48755147 -5693.04581035
entropy T*S EENTRO = 0.01632170
eigenvalues EBANDS = -565.66612845
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43077616 eV
energy without entropy = -90.44709786 energy(sigma->0) = -90.43621673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3120644E-02 (-0.1318373E-03)
number of electron 50.0000120 magnetization
augmentation part 2.0424018 magnetization
Broyden mixing:
rms(total) = 0.58618E-02 rms(broyden)= 0.58591E-02
rms(prec ) = 0.92480E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7175
4.4494 2.4870 2.3296 1.1357 1.1357 1.0570 0.9068 0.9781 0.9781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.51780651
-Hartree energ DENC = -2820.23370335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46029827
PAW double counting = 5764.22687542 -5702.78554229
entropy T*S EENTRO = 0.01625437
eigenvalues EBANDS = -564.27103692
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43389680 eV
energy without entropy = -90.45015117 energy(sigma->0) = -90.43931493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2048784E-02 (-0.3496671E-04)
number of electron 50.0000120 magnetization
augmentation part 2.0413939 magnetization
Broyden mixing:
rms(total) = 0.45396E-02 rms(broyden)= 0.45385E-02
rms(prec ) = 0.67380E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7977
5.2892 2.6617 2.3726 1.5209 1.0703 1.0703 1.0770 1.0770 0.9189 0.9189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.51780651
-Hartree energ DENC = -2820.73841362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47354532
PAW double counting = 5768.85744826 -5707.41918248
entropy T*S EENTRO = 0.01617151
eigenvalues EBANDS = -563.77847229
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43594559 eV
energy without entropy = -90.45211710 energy(sigma->0) = -90.44133609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1615611E-02 (-0.8586143E-04)
number of electron 50.0000120 magnetization
augmentation part 2.0433638 magnetization
Broyden mixing:
rms(total) = 0.37048E-02 rms(broyden)= 0.37006E-02
rms(prec ) = 0.50622E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8970
6.1143 3.0565 2.5898 1.8477 1.0248 1.0248 1.1430 1.1430 1.1105 0.9353
0.8775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.51780651
-Hartree energ DENC = -2820.66949538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45818467
PAW double counting = 5763.60393650 -5702.16128004
entropy T*S EENTRO = 0.01611194
eigenvalues EBANDS = -563.83797660
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43756120 eV
energy without entropy = -90.45367314 energy(sigma->0) = -90.44293185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.7064292E-03 (-0.1466222E-04)
number of electron 50.0000120 magnetization
augmentation part 2.0433138 magnetization
Broyden mixing:
rms(total) = 0.24230E-02 rms(broyden)= 0.24228E-02
rms(prec ) = 0.30616E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8708
6.5153 3.1168 2.5340 2.0895 1.0316 1.0316 1.1464 1.1464 1.0913 0.8980
0.9246 0.9246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.51780651
-Hartree energ DENC = -2820.72075209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45771639
PAW double counting = 5765.67642190 -5704.23399979
entropy T*S EENTRO = 0.01615529
eigenvalues EBANDS = -563.78676705
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43826763 eV
energy without entropy = -90.45442292 energy(sigma->0) = -90.44365273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2174402E-03 (-0.8762030E-05)
number of electron 50.0000120 magnetization
augmentation part 2.0430444 magnetization
Broyden mixing:
rms(total) = 0.95138E-03 rms(broyden)= 0.94996E-03
rms(prec ) = 0.12944E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9264
6.8941 3.3613 2.4669 2.4669 1.5744 1.0522 1.0522 1.1718 1.1718 1.0379
1.0379 0.8780 0.8780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.51780651
-Hartree energ DENC = -2820.68736431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45570915
PAW double counting = 5765.97290602 -5704.53033093
entropy T*S EENTRO = 0.01616152
eigenvalues EBANDS = -563.81852422
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43848507 eV
energy without entropy = -90.45464659 energy(sigma->0) = -90.44387224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 511
total energy-change (2. order) :-0.1772109E-03 (-0.3244362E-05)
number of electron 50.0000120 magnetization
augmentation part 2.0427138 magnetization
Broyden mixing:
rms(total) = 0.46266E-03 rms(broyden)= 0.46191E-03
rms(prec ) = 0.63581E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9468
7.3093 4.0982 2.6901 2.2789 1.7589 1.0298 1.0298 1.1152 1.1152 1.0840
1.0840 0.9521 0.8546 0.8546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.51780651
-Hartree energ DENC = -2820.69708584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45669858
PAW double counting = 5767.36156239 -5705.91948076
entropy T*S EENTRO = 0.01615387
eigenvalues EBANDS = -563.80946822
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43866228 eV
energy without entropy = -90.45481615 energy(sigma->0) = -90.44404690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3023488E-04 (-0.5277285E-06)
number of electron 50.0000120 magnetization
augmentation part 2.0426389 magnetization
Broyden mixing:
rms(total) = 0.63243E-03 rms(broyden)= 0.63233E-03
rms(prec ) = 0.78169E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9143
7.4665 4.0976 2.6010 2.0945 1.8198 1.0715 1.0715 1.2394 1.2394 1.1938
1.1938 1.0367 0.8701 0.8598 0.8598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.51780651
-Hartree energ DENC = -2820.70536248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45735617
PAW double counting = 5767.72616673 -5706.28420407
entropy T*S EENTRO = 0.01616098
eigenvalues EBANDS = -563.80176755
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43869251 eV
energy without entropy = -90.45485349 energy(sigma->0) = -90.44407951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.3190257E-04 (-0.5560551E-06)
number of electron 50.0000120 magnetization
augmentation part 2.0426630 magnetization
Broyden mixing:
rms(total) = 0.50104E-03 rms(broyden)= 0.50094E-03
rms(prec ) = 0.63764E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9602
7.6241 4.5962 2.7942 2.6569 2.1202 1.4746 1.0348 1.0348 1.1079 1.1079
1.1114 1.1114 0.9245 0.9245 0.8698 0.8698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.51780651
-Hartree energ DENC = -2820.69838043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45719997
PAW double counting = 5766.72588065 -5705.28402515
entropy T*S EENTRO = 0.01616191
eigenvalues EBANDS = -563.80851907
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43872442 eV
energy without entropy = -90.45488633 energy(sigma->0) = -90.44411172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.1673572E-04 (-0.3821666E-06)
number of electron 50.0000120 magnetization
augmentation part 2.0427043 magnetization
Broyden mixing:
rms(total) = 0.24677E-03 rms(broyden)= 0.24667E-03
rms(prec ) = 0.31171E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9338
7.7111 4.6460 2.7474 2.7474 2.0413 1.8215 1.0972 1.0972 1.0647 1.0647
1.1314 1.1314 0.9974 0.9974 0.8909 0.8909 0.7969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.51780651
-Hartree energ DENC = -2820.68845179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45673143
PAW double counting = 5766.33875383 -5704.89680192
entropy T*S EENTRO = 0.01615536
eigenvalues EBANDS = -563.81808576
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43874115 eV
energy without entropy = -90.45489651 energy(sigma->0) = -90.44412627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2260131E-05 (-0.3700895E-06)
number of electron 50.0000120 magnetization
augmentation part 2.0427043 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.51780651
-Hartree energ DENC = -2820.68222651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45629736
PAW double counting = 5766.29071282 -5704.84865498
entropy T*S EENTRO = 0.01615145
eigenvalues EBANDS = -563.82398126
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43874341 eV
energy without entropy = -90.45489486 energy(sigma->0) = -90.44412723
--------------------------------------------------------------------------------------------------------
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 -79.6693 2 -79.7063 3 -79.6499 4 -79.6639 5 -93.0514
6 -93.0894 7 -92.9865 8 -92.8548 9 -39.6184 10 -39.5960
11 -39.6481 12 -39.6322 13 -39.6561 14 -39.6636 15 -39.7603
16 -39.7793 17 -39.9066 18 -43.9481
E-fermi : -5.8031 XC(G=0): -2.6550 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2279 2.00000
2 -24.0221 2.00000
3 -23.6886 2.00000
4 -23.3450 2.00000
5 -14.1041 2.00000
6 -13.3782 2.00000
7 -12.6513 2.00000
8 -11.5951 2.00000
9 -10.5813 2.00000
10 -9.7561 2.00000
11 -9.4628 2.00000
12 -9.2894 2.00000
13 -9.0486 2.00000
14 -8.6161 2.00000
15 -8.4767 2.00000
16 -8.2056 2.00000
17 -7.9026 2.00000
18 -7.7005 2.00000
19 -7.1831 2.00000
20 -6.8313 2.00000
21 -6.7058 2.00000
22 -6.5687 2.00000
23 -6.3846 2.00031
24 -6.2090 2.01453
25 -5.9653 1.98547
26 -0.0341 0.00000
27 0.0487 0.00000
28 0.5624 0.00000
29 0.6768 0.00000
30 0.7162 0.00000
31 1.1232 0.00000
32 1.3916 0.00000
33 1.5320 0.00000
34 1.6105 0.00000
35 1.6929 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2286 2.00000
2 -24.0225 2.00000
3 -23.6891 2.00000
4 -23.3455 2.00000
5 -14.1043 2.00000
6 -13.3785 2.00000
7 -12.6518 2.00000
8 -11.5953 2.00000
9 -10.5808 2.00000
10 -9.7561 2.00000
11 -9.4655 2.00000
12 -9.2896 2.00000
13 -9.0483 2.00000
14 -8.6166 2.00000
15 -8.4766 2.00000
16 -8.2054 2.00000
17 -7.9037 2.00000
18 -7.7014 2.00000
19 -7.1854 2.00000
20 -6.8327 2.00000
21 -6.7064 2.00000
22 -6.5698 2.00000
23 -6.3874 2.00029
24 -6.2029 2.01604
25 -5.9713 1.99952
26 0.0510 0.00000
27 0.0770 0.00000
28 0.5748 0.00000
29 0.6935 0.00000
30 0.7865 0.00000
31 0.9577 0.00000
32 1.2669 0.00000
33 1.4501 0.00000
34 1.6750 0.00000
35 1.6899 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2285 2.00000
2 -24.0225 2.00000
3 -23.6891 2.00000
4 -23.3455 2.00000
5 -14.1039 2.00000
6 -13.3783 2.00000
7 -12.6529 2.00000
8 -11.5958 2.00000
9 -10.5789 2.00000
10 -9.7565 2.00000
11 -9.4636 2.00000
12 -9.2915 2.00000
13 -9.0483 2.00000
14 -8.6151 2.00000
15 -8.4802 2.00000
16 -8.2072 2.00000
17 -7.9066 2.00000
18 -7.6999 2.00000
19 -7.1825 2.00000
20 -6.8328 2.00000
21 -6.7078 2.00000
22 -6.5708 2.00000
23 -6.3829 2.00032
24 -6.2103 2.01421
25 -5.9594 1.97038
26 0.0009 0.00000
27 0.0836 0.00000
28 0.5258 0.00000
29 0.6552 0.00000
30 0.9799 0.00000
31 0.9958 0.00000
32 1.0701 0.00000
33 1.4478 0.00000
34 1.6062 0.00000
35 1.7115 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2285 2.00000
2 -24.0225 2.00000
3 -23.6892 2.00000
4 -23.3454 2.00000
5 -14.1044 2.00000
6 -13.3782 2.00000
7 -12.6518 2.00000
8 -11.5960 2.00000
9 -10.5811 2.00000
10 -9.7569 2.00000
11 -9.4640 2.00000
12 -9.2907 2.00000
13 -9.0475 2.00000
14 -8.6153 2.00000
15 -8.4772 2.00000
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17 -7.9039 2.00000
18 -7.7008 2.00000
19 -7.1859 2.00000
20 -6.8291 2.00000
21 -6.7058 2.00000
22 -6.5679 2.00000
23 -6.3900 2.00027
24 -6.2094 2.01442
25 -5.9659 1.98712
26 0.0470 0.00000
27 0.1017 0.00000
28 0.5006 0.00000
29 0.6648 0.00000
30 0.7775 0.00000
31 1.0210 0.00000
32 1.1808 0.00000
33 1.4283 0.00000
34 1.6464 0.00000
35 1.7102 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2285 2.00000
2 -24.0225 2.00000
3 -23.6891 2.00000
4 -23.3455 2.00000
5 -14.1039 2.00000
6 -13.3783 2.00000
7 -12.6530 2.00000
8 -11.5956 2.00000
9 -10.5781 2.00000
10 -9.7560 2.00000
11 -9.4658 2.00000
12 -9.2911 2.00000
13 -9.0474 2.00000
14 -8.6150 2.00000
15 -8.4799 2.00000
16 -8.2067 2.00000
17 -7.9069 2.00000
18 -7.7001 2.00000
19 -7.1842 2.00000
20 -6.8333 2.00000
21 -6.7073 2.00000
22 -6.5710 2.00000
23 -6.3850 2.00031
24 -6.2035 2.01589
25 -5.9644 1.98320
26 0.0614 0.00000
27 0.1051 0.00000
28 0.5982 0.00000
29 0.7175 0.00000
30 0.8514 0.00000
31 1.0464 0.00000
32 1.2136 0.00000
33 1.3089 0.00000
34 1.4861 0.00000
35 1.5648 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2285 2.00000
2 -24.0225 2.00000
3 -23.6892 2.00000
4 -23.3453 2.00000
5 -14.1041 2.00000
6 -13.3780 2.00000
7 -12.6530 2.00000
8 -11.5959 2.00000
9 -10.5783 2.00000
10 -9.7568 2.00000
11 -9.4642 2.00000
12 -9.2924 2.00000
13 -9.0466 2.00000
14 -8.6138 2.00000
15 -8.4802 2.00000
16 -8.2080 2.00000
17 -7.9072 2.00000
18 -7.6997 2.00000
19 -7.1846 2.00000
20 -6.8294 2.00000
21 -6.7069 2.00000
22 -6.5692 2.00000
23 -6.3876 2.00029
24 -6.2104 2.01420
25 -5.9592 1.96976
26 0.0556 0.00000
27 0.1309 0.00000
28 0.5493 0.00000
29 0.6887 0.00000
30 0.8115 0.00000
31 1.0087 0.00000
32 1.1433 0.00000
33 1.3339 0.00000
34 1.4674 0.00000
35 1.7584 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2284 2.00000
2 -24.0224 2.00000
3 -23.6892 2.00000
4 -23.3455 2.00000
5 -14.1044 2.00000
6 -13.3782 2.00000
7 -12.6519 2.00000
8 -11.5957 2.00000
9 -10.5803 2.00000
10 -9.7565 2.00000
11 -9.4661 2.00000
12 -9.2904 2.00000
13 -9.0466 2.00000
14 -8.6152 2.00000
15 -8.4767 2.00000
16 -8.2061 2.00000
17 -7.9042 2.00000
18 -7.7012 2.00000
19 -7.1876 2.00000
20 -6.8294 2.00000
21 -6.7054 2.00000
22 -6.5682 2.00000
23 -6.3918 2.00026
24 -6.2027 2.01609
25 -5.9710 1.99890
26 0.0642 0.00000
27 0.1770 0.00000
28 0.6224 0.00000
29 0.6581 0.00000
30 0.8047 0.00000
31 1.0043 0.00000
32 1.2022 0.00000
33 1.2924 0.00000
34 1.4322 0.00000
35 1.6166 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2281 2.00000
2 -24.0221 2.00000
3 -23.6887 2.00000
4 -23.3450 2.00000
5 -14.1039 2.00000
6 -13.3778 2.00000
7 -12.6528 2.00000
8 -11.5954 2.00000
9 -10.5774 2.00000
10 -9.7561 2.00000
11 -9.4661 2.00000
12 -9.2917 2.00000
13 -9.0455 2.00000
14 -8.6134 2.00000
15 -8.4794 2.00000
16 -8.2069 2.00000
17 -7.9071 2.00000
18 -7.6991 2.00000
19 -7.1857 2.00000
20 -6.8294 2.00000
21 -6.7059 2.00000
22 -6.5691 2.00000
23 -6.3889 2.00028
24 -6.2029 2.01604
25 -5.9638 1.98190
26 0.1042 0.00000
27 0.1602 0.00000
28 0.5920 0.00000
29 0.6727 0.00000
30 0.9621 0.00000
31 1.0974 0.00000
32 1.1335 0.00000
33 1.3026 0.00000
34 1.4208 0.00000
35 1.5197 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
13.678 -16.760 -0.033 -0.020 0.001 0.041 0.025 -0.001
-16.760 20.565 0.042 0.026 -0.001 -0.053 -0.032 0.001
-0.033 0.042 -10.239 0.019 -0.042 12.646 -0.025 0.056
-0.020 0.026 0.019 -10.254 0.068 -0.025 12.666 -0.090
0.001 -0.001 -0.042 0.068 -10.336 0.056 -0.090 12.776
0.041 -0.053 12.646 -0.025 0.056 -15.538 0.034 -0.076
0.025 -0.032 -0.025 12.666 -0.090 0.034 -15.565 0.121
-0.001 0.001 0.056 -0.090 12.776 -0.076 0.121 -15.712
total augmentation occupancy for first ion, spin component: 1
3.025 0.581 0.113 0.069 -0.004 0.046 0.028 -0.001
0.581 0.141 0.106 0.064 -0.002 0.020 0.013 -0.000
0.113 0.106 2.268 -0.037 0.085 0.276 -0.026 0.058
0.069 0.064 -0.037 2.310 -0.137 -0.026 0.299 -0.093
-0.004 -0.002 0.085 -0.137 2.464 0.058 -0.093 0.409
0.046 0.020 0.276 -0.026 0.058 0.038 -0.007 0.016
0.028 0.013 -0.026 0.299 -0.093 -0.007 0.045 -0.026
-0.001 -0.000 0.058 -0.093 0.409 0.016 -0.026 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 -36.09678 876.44991 11.16263 -12.88448 -100.87463 -596.28227
Hartree 705.60431 1323.76830 791.32669 -34.48144 -58.54066 -429.29073
E(xc) -204.25604 -203.66429 -204.45984 0.13944 -0.09502 -0.31140
Local -1246.42506 -2756.45911 -1395.33631 57.72079 155.29365 1013.73814
n-local 17.08609 16.94737 15.85056 0.39981 -0.33654 -0.21690
augment 7.02313 6.55965 8.13751 -0.69723 0.22711 0.40279
Kinetic 746.78008 726.16846 763.36584 -10.16725 4.32922 11.91648
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7512133 -2.6966575 -2.4198815 0.0296484 0.0031279 -0.0439005
in kB -4.4079316 -4.3205235 -3.8770793 0.0475019 0.0050115 -0.0703364
external PRESSURE = -4.2018448 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
-----------------------------------------------------------------------------------------------
-.272E+02 0.160E+03 0.593E+02 0.276E+02 -.173E+03 -.676E+02 -.189E+00 0.134E+02 0.816E+01 -.237E-04 -.429E-03 0.361E-03
-.471E+02 -.346E+02 0.142E+03 0.406E+02 0.294E+02 -.158E+03 0.651E+01 0.531E+01 0.163E+02 0.549E-03 0.389E-03 0.360E-03
0.131E+02 0.651E+02 -.153E+03 -.122E+01 -.691E+02 0.167E+03 -.119E+02 0.426E+01 -.143E+02 -.116E-03 -.294E-03 0.219E-03
0.981E+02 -.153E+03 0.428E+02 -.128E+03 0.155E+03 -.663E+02 0.298E+02 -.180E+01 0.234E+02 -.595E-03 0.611E-03 0.120E-04
0.104E+03 0.139E+03 0.328E+00 -.107E+03 -.141E+03 -.632E+00 0.274E+01 0.207E+01 0.188E+00 -.325E-03 -.320E-03 0.327E-03
-.156E+03 0.663E+02 0.178E+02 0.160E+03 -.672E+02 -.172E+02 -.392E+01 0.895E+00 -.503E+00 0.695E-03 -.103E-02 0.624E-03
0.896E+02 -.386E+02 -.139E+03 -.912E+02 0.405E+02 0.142E+03 0.173E+01 -.199E+01 -.248E+01 -.130E-03 0.411E-03 -.113E-03
-.255E+02 -.144E+03 0.416E+02 0.251E+02 0.148E+03 -.418E+02 0.317E+00 -.324E+01 0.184E+00 -.745E-04 0.146E-02 0.826E-04
0.652E+01 0.452E+02 -.219E+02 -.636E+01 -.481E+02 0.234E+02 -.158E+00 0.281E+01 -.151E+01 -.405E-04 -.707E-04 0.279E-04
0.449E+02 0.141E+02 0.266E+02 -.475E+02 -.139E+02 -.285E+02 0.255E+01 -.177E+00 0.188E+01 -.364E-04 -.563E-04 0.742E-04
-.319E+02 0.305E+02 0.313E+02 0.334E+02 -.324E+02 -.336E+02 -.146E+01 0.190E+01 0.218E+01 0.675E-04 -.112E-03 -.248E-05
-.425E+02 -.583E+00 -.300E+02 0.444E+02 0.125E+01 0.325E+02 -.190E+01 -.658E+00 -.244E+01 0.830E-04 -.457E-04 0.784E-04
0.492E+02 0.931E-01 -.167E+02 -.525E+02 -.461E+00 0.170E+02 0.319E+01 0.365E+00 -.248E+00 -.260E-04 0.189E-04 0.215E-04
-.839E+01 -.160E+02 -.461E+02 0.977E+01 0.168E+02 0.489E+02 -.135E+01 -.880E+00 -.274E+01 -.104E-04 0.482E-04 0.237E-04
0.274E+02 -.246E+02 0.250E+02 -.302E+02 0.255E+02 -.262E+02 0.278E+01 -.912E+00 0.121E+01 0.287E-04 0.928E-04 0.929E-05
-.301E+02 -.256E+02 0.232E+02 0.325E+02 0.269E+02 -.248E+02 -.235E+01 -.127E+01 0.162E+01 -.226E-04 0.935E-04 -.124E-04
-.165E+02 -.292E+02 -.244E+02 0.167E+02 0.301E+02 0.272E+02 -.250E+00 -.945E+00 -.280E+01 -.241E-04 0.952E-04 0.236E-04
-.666E+02 -.679E+02 -.666E+01 0.735E+02 0.725E+02 0.665E+01 -.689E+01 -.457E+01 -.267E-01 -.305E-03 -.893E-04 0.164E-04
-----------------------------------------------------------------------------------------------
-.192E+02 -.146E+02 -.281E+02 -.142E-13 0.000E+00 0.595E-13 0.192E+02 0.146E+02 0.281E+02 -.307E-03 0.771E-03 0.213E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.60426 2.59753 4.80992 0.146819 0.025025 -0.084958
5.50566 4.79651 3.52640 -0.005487 0.068809 -0.053950
3.22530 3.65447 6.87625 -0.026646 0.266479 0.194119
2.77148 6.26311 6.14981 -0.001850 0.093654 -0.059499
3.27356 2.46827 5.75176 -0.047940 -0.152164 -0.114503
5.92848 3.40025 4.27199 -0.055623 -0.054167 0.053153
2.54559 5.09957 7.29787 0.055714 -0.137162 0.016517
5.41149 6.43867 3.58874 -0.024770 -0.008890 0.002348
3.34707 1.16151 6.45312 -0.001194 -0.021605 0.037158
2.07432 2.55384 4.87735 -0.058587 -0.005383 -0.033239
6.59769 2.53105 3.27853 0.020527 -0.044850 -0.058476
6.81901 3.71658 5.42096 0.022715 0.010736 0.068968
1.07874 4.92574 7.40980 -0.073632 -0.004309 -0.009637
3.18015 5.51226 8.57534 0.029343 -0.022531 0.081759
4.10936 6.87328 3.01668 -0.012947 0.008891 -0.016490
6.53579 7.04279 2.81837 0.009225 -0.007667 0.008605
5.50123 6.90650 5.01149 0.012106 0.012554 0.003989
3.59166 6.78325 6.17622 0.012225 -0.027420 -0.035864
-----------------------------------------------------------------------------------
total drift: 0.004553 0.013506 -0.019451
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4387434125 eV
energy without entropy= -90.4548948615 energy(sigma->0) = -90.44412723
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.982 0.005 4.221
2 1.234 2.976 0.005 4.215
3 1.237 2.973 0.005 4.215
4 1.245 2.946 0.010 4.202
5 0.672 0.964 0.314 1.950
6 0.670 0.961 0.311 1.942
7 0.675 0.964 0.299 1.939
8 0.687 0.977 0.205 1.869
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.18 15.76 1.15 26.09
total amount of memory used by VASP MPI-rank0 218272. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1522. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.781
User time (sec): 159.906
System time (sec): 0.876
Elapsed time (sec): 161.241
Maximum memory used (kb): 884360.
Average memory used (kb): N/A
Minor page faults: 145579
Major page faults: 0
Voluntary context switches: 4698