./iterations/neb0_image01_iter65_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 23:30:38
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 0.468 0.240 0.472- 5 1.64 6 1.64
2 0.552 0.475 0.368- 6 1.64 8 1.64
3 0.333 0.380 0.659- 5 1.64 7 1.65
4 0.269 0.644 0.619- 18 0.98 7 1.65
5 0.328 0.249 0.559- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.598 0.331 0.431- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.264 0.515 0.722- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.530 0.638 0.374- 16 1.49 15 1.49 17 1.50 2 1.64
9 0.319 0.126 0.642- 5 1.49
10 0.213 0.260 0.465- 5 1.49
11 0.671 0.257 0.325- 6 1.48
12 0.683 0.356 0.551- 6 1.49
13 0.120 0.490 0.746- 7 1.49
14 0.341 0.546 0.847- 7 1.49
15 0.387 0.670 0.345- 8 1.49
16 0.619 0.703 0.274- 8 1.49
17 0.566 0.691 0.510- 8 1.50
18 0.348 0.702 0.620- 4 0.98
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.467867270 0.240440870 0.472488420
0.551637410 0.475127480 0.368018310
0.332570940 0.379718760 0.658553730
0.269235910 0.643955650 0.619225840
0.328420260 0.248828480 0.559179750
0.598472720 0.331280080 0.430710070
0.264497870 0.515274730 0.722413720
0.529921550 0.637940550 0.374389760
0.319417820 0.125540630 0.642060440
0.213085720 0.260138570 0.465409610
0.671113720 0.256925050 0.324711690
0.682542980 0.356166010 0.551448230
0.119987850 0.490352770 0.746087130
0.340918940 0.545629430 0.846701080
0.387336920 0.669960500 0.345456350
0.618890110 0.702707050 0.274125750
0.566238370 0.690865300 0.510113240
0.347929800 0.701666050 0.619964880
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)
0.46786727 0.24044087 0.47248842
0.55163741 0.47512748 0.36801831
0.33257094 0.37971876 0.65855373
0.26923591 0.64395565 0.61922584
0.32842026 0.24882848 0.55917975
0.59847272 0.33128008 0.43071007
0.26449787 0.51527473 0.72241372
0.52992155 0.63794055 0.37438976
0.31941782 0.12554063 0.64206044
0.21308572 0.26013857 0.46540961
0.67111372 0.25692505 0.32471169
0.68254298 0.35616601 0.55144823
0.11998785 0.49035277 0.74608713
0.34091894 0.54562943 0.84670108
0.38733692 0.66996050 0.34545635
0.61889011 0.70270705 0.27412575
0.56623837 0.69086530 0.51011324
0.34792980 0.70166605 0.61996488
position of ions in cartesian coordinates (Angst):
4.67867270 2.40440870 4.72488420
5.51637410 4.75127480 3.68018310
3.32570940 3.79718760 6.58553730
2.69235910 6.43955650 6.19225840
3.28420260 2.48828480 5.59179750
5.98472720 3.31280080 4.30710070
2.64497870 5.15274730 7.22413720
5.29921550 6.37940550 3.74389760
3.19417820 1.25540630 6.42060440
2.13085720 2.60138570 4.65409610
6.71113720 2.56925050 3.24711690
6.82542980 3.56166010 5.51448230
1.19987850 4.90352770 7.46087130
3.40918940 5.45629430 8.46701080
3.87336920 6.69960500 3.45456350
6.18890110 7.02707050 2.74125750
5.66238370 6.90865300 5.10113240
3.47929800 7.01666050 6.19964880
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1344
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3664792E+03 (-0.1429619E+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 = 875.68176328
-Hartree energ DENC = -2670.50345535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86369648
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00576823
eigenvalues EBANDS = -271.28184407
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.47921011 eV
energy without entropy = 366.48497834 energy(sigma->0) = 366.48113285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3630571E+03 (-0.3496213E+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 = 875.68176328
-Hartree energ DENC = -2670.50345535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86369648
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00228096
eigenvalues EBANDS = -634.34700893
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.42209444 eV
energy without entropy = 3.41981348 energy(sigma->0) = 3.42133412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9918642E+02 (-0.9884588E+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 = 875.68176328
-Hartree energ DENC = -2670.50345535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86369648
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02027003
eigenvalues EBANDS = -733.55142020
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.76432776 eV
energy without entropy = -95.78459779 energy(sigma->0) = -95.77108444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.4418182E+01 (-0.4408890E+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 = 875.68176328
-Hartree energ DENC = -2670.50345535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86369648
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02609034
eigenvalues EBANDS = -737.97542280
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18251005 eV
energy without entropy = -100.20860040 energy(sigma->0) = -100.19120683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8744625E-01 (-0.8739574E-01)
number of electron 50.0000125 magnetization
augmentation part 2.6700626 magnetization
Broyden mixing:
rms(total) = 0.22201E+01 rms(broyden)= 0.22191E+01
rms(prec ) = 0.27300E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.68176328
-Hartree energ DENC = -2670.50345535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86369648
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02564944
eigenvalues EBANDS = -738.06242815
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26995631 eV
energy without entropy = -100.29560575 energy(sigma->0) = -100.27850612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8596283E+01 (-0.3115357E+01)
number of electron 50.0000108 magnetization
augmentation part 2.1062212 magnetization
Broyden mixing:
rms(total) = 0.11667E+01 rms(broyden)= 0.11663E+01
rms(prec ) = 0.12997E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1663
1.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.68176328
-Hartree energ DENC = -2773.34935124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.61389549
PAW double counting = 3103.42172482 -3041.83200180
entropy T*S EENTRO = 0.01804160
eigenvalues EBANDS = -631.86289701
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67367366 eV
energy without entropy = -91.69171527 energy(sigma->0) = -91.67968753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8110104E+00 (-0.1813224E+00)
number of electron 50.0000106 magnetization
augmentation part 2.0207359 magnetization
Broyden mixing:
rms(total) = 0.48391E+00 rms(broyden)= 0.48384E+00
rms(prec ) = 0.59017E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2631
1.1356 1.3906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.68176328
-Hartree energ DENC = -2799.31014337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.68599594
PAW double counting = 4720.74114756 -4659.25867563
entropy T*S EENTRO = 0.01700710
eigenvalues EBANDS = -607.05490936
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86266328 eV
energy without entropy = -90.87967038 energy(sigma->0) = -90.86833231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3812154E+00 (-0.5581130E-01)
number of electron 50.0000107 magnetization
augmentation part 2.0434505 magnetization
Broyden mixing:
rms(total) = 0.16765E+00 rms(broyden)= 0.16764E+00
rms(prec ) = 0.22810E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
2.2071 1.1006 1.1006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.68176328
-Hartree energ DENC = -2814.38375411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.92985969
PAW double counting = 5438.30673038 -5376.82658569
entropy T*S EENTRO = 0.01655660
eigenvalues EBANDS = -592.84116923
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48144788 eV
energy without entropy = -90.49800448 energy(sigma->0) = -90.48696675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8485900E-01 (-0.1371398E-01)
number of electron 50.0000107 magnetization
augmentation part 2.0469054 magnetization
Broyden mixing:
rms(total) = 0.43013E-01 rms(broyden)= 0.42989E-01
rms(prec ) = 0.85265E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5122
2.3637 1.1096 1.1096 1.4657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.68176328
-Hartree energ DENC = -2830.39795365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95917128
PAW double counting = 5746.74362574 -5685.31819123
entropy T*S EENTRO = 0.01636462
eigenvalues EBANDS = -577.71652012
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39658888 eV
energy without entropy = -90.41295350 energy(sigma->0) = -90.40204376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.5652750E-02 (-0.4542634E-02)
number of electron 50.0000106 magnetization
augmentation part 2.0359295 magnetization
Broyden mixing:
rms(total) = 0.31607E-01 rms(broyden)= 0.31594E-01
rms(prec ) = 0.54010E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5329
2.2719 2.2719 0.8990 1.1109 1.1109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.68176328
-Hartree energ DENC = -2839.02187589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32028504
PAW double counting = 5780.86349894 -5719.45228314
entropy T*S EENTRO = 0.01612677
eigenvalues EBANDS = -569.43360234
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39093613 eV
energy without entropy = -90.40706291 energy(sigma->0) = -90.39631172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3710459E-02 (-0.6666595E-03)
number of electron 50.0000106 magnetization
augmentation part 2.0376947 magnetization
Broyden mixing:
rms(total) = 0.15167E-01 rms(broyden)= 0.15165E-01
rms(prec ) = 0.33468E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5410
2.6791 1.9633 1.0810 1.0810 1.2207 1.2207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.68176328
-Hartree energ DENC = -2840.22651980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28453009
PAW double counting = 5731.74650170 -5670.30455650
entropy T*S EENTRO = 0.01599471
eigenvalues EBANDS = -568.22751126
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39464659 eV
energy without entropy = -90.41064130 energy(sigma->0) = -90.39997816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3465132E-02 (-0.7006467E-03)
number of electron 50.0000106 magnetization
augmentation part 2.0422891 magnetization
Broyden mixing:
rms(total) = 0.12473E-01 rms(broyden)= 0.12462E-01
rms(prec ) = 0.22913E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5244
2.6593 2.5943 0.9541 1.1317 1.1317 1.0999 1.0999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.68176328
-Hartree energ DENC = -2842.55062268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34923707
PAW double counting = 5727.13880582 -5665.68265093
entropy T*S EENTRO = 0.01589767
eigenvalues EBANDS = -565.98569315
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39811172 eV
energy without entropy = -90.41400939 energy(sigma->0) = -90.40341095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.2889091E-02 (-0.1195352E-03)
number of electron 50.0000106 magnetization
augmentation part 2.0417865 magnetization
Broyden mixing:
rms(total) = 0.79150E-02 rms(broyden)= 0.79144E-02
rms(prec ) = 0.14832E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6645
3.4575 2.5123 2.0352 0.9240 1.0858 1.0858 1.1076 1.1076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.68176328
-Hartree energ DENC = -2843.45993895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33371181
PAW double counting = 5706.66152302 -5645.20162230
entropy T*S EENTRO = 0.01589038
eigenvalues EBANDS = -565.06747924
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40100082 eV
energy without entropy = -90.41689120 energy(sigma->0) = -90.40629761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2877563E-02 (-0.1669518E-03)
number of electron 50.0000106 magnetization
augmentation part 2.0399237 magnetization
Broyden mixing:
rms(total) = 0.60844E-02 rms(broyden)= 0.60803E-02
rms(prec ) = 0.95686E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7267
4.4010 2.5807 2.2705 1.1444 1.1444 1.0824 0.9095 1.0036 1.0036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.68176328
-Hartree energ DENC = -2844.91676063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37068814
PAW double counting = 5719.16339421 -5657.70510460
entropy T*S EENTRO = 0.01584902
eigenvalues EBANDS = -563.64885899
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40387838 eV
energy without entropy = -90.41972740 energy(sigma->0) = -90.40916139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.2262998E-02 (-0.4788064E-04)
number of electron 50.0000106 magnetization
augmentation part 2.0389852 magnetization
Broyden mixing:
rms(total) = 0.42747E-02 rms(broyden)= 0.42731E-02
rms(prec ) = 0.62790E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7445
5.0655 2.6559 2.3290 1.0562 1.0562 1.3262 1.0812 1.0812 0.8968 0.8968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.68176328
-Hartree energ DENC = -2845.40016277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38131159
PAW double counting = 5722.76571833 -5661.31012478
entropy T*S EENTRO = 0.01580832
eigenvalues EBANDS = -563.17560652
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40614138 eV
energy without entropy = -90.42194969 energy(sigma->0) = -90.41141081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1086262E-02 (-0.5447617E-04)
number of electron 50.0000106 magnetization
augmentation part 2.0404811 magnetization
Broyden mixing:
rms(total) = 0.33878E-02 rms(broyden)= 0.33847E-02
rms(prec ) = 0.47906E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8154
5.6479 2.8987 2.6195 1.6532 1.1209 1.1209 1.0426 1.0426 0.8741 0.9748
0.9748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.68176328
-Hartree energ DENC = -2845.39376714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37276030
PAW double counting = 5719.18585322 -5657.72682962
entropy T*S EENTRO = 0.01579526
eigenvalues EBANDS = -563.17795412
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40722764 eV
energy without entropy = -90.42302290 energy(sigma->0) = -90.41249272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 748
total energy-change (2. order) :-0.9336552E-03 (-0.1784851E-04)
number of electron 50.0000106 magnetization
augmentation part 2.0407331 magnetization
Broyden mixing:
rms(total) = 0.20352E-02 rms(broyden)= 0.20345E-02
rms(prec ) = 0.26652E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8140
6.3072 2.9857 2.4941 1.9946 0.9751 0.9751 1.1188 1.1188 0.9939 0.9939
0.9665 0.8442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.68176328
-Hartree energ DENC = -2845.46002379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37110427
PAW double counting = 5720.12198562 -5658.66277827
entropy T*S EENTRO = 0.01580367
eigenvalues EBANDS = -563.11116725
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40816129 eV
energy without entropy = -90.42396496 energy(sigma->0) = -90.41342918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1957384E-03 (-0.4872433E-05)
number of electron 50.0000106 magnetization
augmentation part 2.0407486 magnetization
Broyden mixing:
rms(total) = 0.14051E-02 rms(broyden)= 0.14047E-02
rms(prec ) = 0.18692E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8819
6.6478 3.4242 2.4818 2.3016 1.4880 1.1216 1.1216 1.0740 1.0740 0.9030
0.9030 0.9620 0.9620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.68176328
-Hartree energ DENC = -2845.39978566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36709866
PAW double counting = 5719.28307093 -5657.82324140
entropy T*S EENTRO = 0.01580215
eigenvalues EBANDS = -563.16821618
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40835703 eV
energy without entropy = -90.42415918 energy(sigma->0) = -90.41362441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.2471067E-03 (-0.4901238E-05)
number of electron 50.0000106 magnetization
augmentation part 2.0403220 magnetization
Broyden mixing:
rms(total) = 0.39674E-03 rms(broyden)= 0.39554E-03
rms(prec ) = 0.61164E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9216
7.3271 3.9627 2.6401 2.3271 1.6269 0.9647 0.9647 1.1128 1.1128 1.0640
1.0640 0.9834 0.8759 0.8759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.68176328
-Hartree energ DENC = -2845.42140989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36844999
PAW double counting = 5721.02247854 -5659.56317273
entropy T*S EENTRO = 0.01579834
eigenvalues EBANDS = -563.14766286
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40860414 eV
energy without entropy = -90.42440248 energy(sigma->0) = -90.41387025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5837674E-04 (-0.4796543E-06)
number of electron 50.0000106 magnetization
augmentation part 2.0402876 magnetization
Broyden mixing:
rms(total) = 0.39380E-03 rms(broyden)= 0.39373E-03
rms(prec ) = 0.52429E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9424
7.5127 4.1895 2.6398 2.3255 2.0357 0.9743 0.9743 1.1439 1.1439 1.1928
1.1928 1.0025 1.0025 0.9209 0.8854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.68176328
-Hartree energ DENC = -2845.40819842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36801657
PAW double counting = 5721.13337558 -5659.67412258
entropy T*S EENTRO = 0.01579673
eigenvalues EBANDS = -563.16044488
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40866252 eV
energy without entropy = -90.42445925 energy(sigma->0) = -90.41392809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 414
total energy-change (2. order) :-0.4493034E-04 (-0.5726483E-06)
number of electron 50.0000106 magnetization
augmentation part 2.0402926 magnetization
Broyden mixing:
rms(total) = 0.17066E-03 rms(broyden)= 0.17058E-03
rms(prec ) = 0.21958E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0085
7.7911 4.8085 2.7686 2.7686 2.0595 1.7559 0.9724 0.9724 1.1399 1.1399
1.1261 1.1261 0.9521 0.9521 0.9015 0.9015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.68176328
-Hartree energ DENC = -2845.40035362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36793999
PAW double counting = 5720.76643190 -5659.30726120
entropy T*S EENTRO = 0.01579537
eigenvalues EBANDS = -563.16817437
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40870745 eV
energy without entropy = -90.42450281 energy(sigma->0) = -90.41397257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1492832E-04 (-0.3337346E-06)
number of electron 50.0000106 magnetization
augmentation part 2.0403601 magnetization
Broyden mixing:
rms(total) = 0.14707E-03 rms(broyden)= 0.14693E-03
rms(prec ) = 0.18933E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9518
7.8192 4.8504 2.7898 2.7898 2.0442 1.8359 0.9771 0.9771 1.1478 1.1478
1.1156 1.1156 0.9683 0.9683 0.9055 0.9055 0.8229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.68176328
-Hartree energ DENC = -2845.39120099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36741966
PAW double counting = 5720.27193809 -5658.81269892
entropy T*S EENTRO = 0.01579458
eigenvalues EBANDS = -563.17688926
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40872237 eV
energy without entropy = -90.42451696 energy(sigma->0) = -90.41398724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1593661E-05 (-0.4697250E-07)
number of electron 50.0000106 magnetization
augmentation part 2.0403601 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.68176328
-Hartree energ DENC = -2845.39371147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36753399
PAW double counting = 5720.29804135 -5658.83883610
entropy T*S EENTRO = 0.01579441
eigenvalues EBANDS = -563.17446062
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40872397 eV
energy without entropy = -90.42451837 energy(sigma->0) = -90.41398877
--------------------------------------------------------------------------------------------------------
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 -79.6573 2 -79.6956 3 -79.6688 4 -79.6539 5 -93.1283
6 -93.0953 7 -92.9897 8 -92.8066 9 -39.6664 10 -39.6460
11 -39.6415 12 -39.6222 13 -39.6175 14 -39.6277 15 -39.7100
16 -39.7202 17 -39.8341 18 -43.9050
E-fermi : -5.7805 XC(G=0): -2.6522 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2087 2.00000
2 -24.0109 2.00000
3 -23.6636 2.00000
4 -23.3322 2.00000
5 -14.0613 2.00000
6 -13.4423 2.00000
7 -12.5886 2.00000
8 -11.5691 2.00000
9 -10.5470 2.00000
10 -9.7840 2.00000
11 -9.4427 2.00000
12 -9.3212 2.00000
13 -8.9871 2.00000
14 -8.6126 2.00000
15 -8.4612 2.00000
16 -8.2101 2.00000
17 -7.8771 2.00000
18 -7.6900 2.00000
19 -7.0989 2.00000
20 -6.9377 2.00000
21 -6.7267 2.00000
22 -6.5263 2.00000
23 -6.3396 2.00056
24 -6.1937 2.01284
25 -5.9440 1.98884
26 0.0033 0.00000
27 0.0250 0.00000
28 0.5586 0.00000
29 0.6364 0.00000
30 0.7208 0.00000
31 1.1424 0.00000
32 1.3758 0.00000
33 1.5086 0.00000
34 1.6253 0.00000
35 1.7150 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2092 2.00000
2 -24.0115 2.00000
3 -23.6640 2.00000
4 -23.3327 2.00000
5 -14.0616 2.00000
6 -13.4425 2.00000
7 -12.5891 2.00000
8 -11.5696 2.00000
9 -10.5466 2.00000
10 -9.7839 2.00000
11 -9.4447 2.00000
12 -9.3220 2.00000
13 -8.9870 2.00000
14 -8.6132 2.00000
15 -8.4610 2.00000
16 -8.2101 2.00000
17 -7.8783 2.00000
18 -7.6905 2.00000
19 -7.1014 2.00000
20 -6.9393 2.00000
21 -6.7275 2.00000
22 -6.5273 2.00000
23 -6.3416 2.00053
24 -6.1896 2.01376
25 -5.9479 1.99794
26 0.0333 0.00000
27 0.1343 0.00000
28 0.5568 0.00000
29 0.6713 0.00000
30 0.7696 0.00000
31 0.9414 0.00000
32 1.2765 0.00000
33 1.4501 0.00000
34 1.6581 0.00000
35 1.6970 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2092 2.00000
2 -24.0114 2.00000
3 -23.6640 2.00000
4 -23.3326 2.00000
5 -14.0611 2.00000
6 -13.4422 2.00000
7 -12.5907 2.00000
8 -11.5699 2.00000
9 -10.5444 2.00000
10 -9.7840 2.00000
11 -9.4427 2.00000
12 -9.3241 2.00000
13 -8.9867 2.00000
14 -8.6119 2.00000
15 -8.4656 2.00000
16 -8.2120 2.00000
17 -7.8802 2.00000
18 -7.6898 2.00000
19 -7.0979 2.00000
20 -6.9394 2.00000
21 -6.7245 2.00000
22 -6.5307 2.00000
23 -6.3375 2.00059
24 -6.1942 2.01273
25 -5.9383 1.97428
26 -0.0080 0.00000
27 0.0584 0.00000
28 0.5064 0.00000
29 0.6618 0.00000
30 0.9454 0.00000
31 0.9840 0.00000
32 1.1245 0.00000
33 1.5084 0.00000
34 1.5682 0.00000
35 1.7056 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2092 2.00000
2 -24.0114 2.00000
3 -23.6640 2.00000
4 -23.3326 2.00000
5 -14.0617 2.00000
6 -13.4423 2.00000
7 -12.5890 2.00000
8 -11.5699 2.00000
9 -10.5468 2.00000
10 -9.7847 2.00000
11 -9.4443 2.00000
12 -9.3215 2.00000
13 -8.9866 2.00000
14 -8.6123 2.00000
15 -8.4616 2.00000
16 -8.2110 2.00000
17 -7.8781 2.00000
18 -7.6908 2.00000
19 -7.1009 2.00000
20 -6.9362 2.00000
21 -6.7269 2.00000
22 -6.5275 2.00000
23 -6.3415 2.00053
24 -6.1946 2.01265
25 -5.9452 1.99157
26 0.0390 0.00000
27 0.1343 0.00000
28 0.4788 0.00000
29 0.6941 0.00000
30 0.7614 0.00000
31 1.0154 0.00000
32 1.2350 0.00000
33 1.4370 0.00000
34 1.5864 0.00000
35 1.7209 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2092 2.00000
2 -24.0114 2.00000
3 -23.6641 2.00000
4 -23.3325 2.00000
5 -14.0611 2.00000
6 -13.4422 2.00000
7 -12.5908 2.00000
8 -11.5696 2.00000
9 -10.5436 2.00000
10 -9.7836 2.00000
11 -9.4443 2.00000
12 -9.3245 2.00000
13 -8.9861 2.00000
14 -8.6118 2.00000
15 -8.4651 2.00000
16 -8.2112 2.00000
17 -7.8807 2.00000
18 -7.6897 2.00000
19 -7.0998 2.00000
20 -6.9401 2.00000
21 -6.7244 2.00000
22 -6.5310 2.00000
23 -6.3388 2.00057
24 -6.1891 2.01387
25 -5.9415 1.98274
26 0.0189 0.00000
27 0.1320 0.00000
28 0.5839 0.00000
29 0.7103 0.00000
30 0.8381 0.00000
31 1.0284 0.00000
32 1.1983 0.00000
33 1.3060 0.00000
34 1.5437 0.00000
35 1.5660 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2090 2.00000
2 -24.0113 2.00000
3 -23.6640 2.00000
4 -23.3328 2.00000
5 -14.0612 2.00000
6 -13.4420 2.00000
7 -12.5909 2.00000
8 -11.5700 2.00000
9 -10.5439 2.00000
10 -9.7844 2.00000
11 -9.4438 2.00000
12 -9.3240 2.00000
13 -8.9857 2.00000
14 -8.6110 2.00000
15 -8.4657 2.00000
16 -8.2123 2.00000
17 -7.8807 2.00000
18 -7.6902 2.00000
19 -7.0990 2.00000
20 -6.9372 2.00000
21 -6.7239 2.00000
22 -6.5313 2.00000
23 -6.3386 2.00057
24 -6.1942 2.01273
25 -5.9381 1.97389
26 0.0625 0.00000
27 0.1065 0.00000
28 0.4932 0.00000
29 0.6996 0.00000
30 0.8241 0.00000
31 1.0294 0.00000
32 1.1627 0.00000
33 1.3663 0.00000
34 1.5026 0.00000
35 1.7321 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2090 2.00000
2 -24.0114 2.00000
3 -23.6639 2.00000
4 -23.3327 2.00000
5 -14.0616 2.00000
6 -13.4423 2.00000
7 -12.5892 2.00000
8 -11.5697 2.00000
9 -10.5460 2.00000
10 -9.7842 2.00000
11 -9.4457 2.00000
12 -9.3218 2.00000
13 -8.9861 2.00000
14 -8.6121 2.00000
15 -8.4611 2.00000
16 -8.2104 2.00000
17 -7.8787 2.00000
18 -7.6907 2.00000
19 -7.1027 2.00000
20 -6.9371 2.00000
21 -6.7265 2.00000
22 -6.5280 2.00000
23 -6.3429 2.00051
24 -6.1895 2.01379
25 -5.9482 1.99844
26 0.0477 0.00000
27 0.2274 0.00000
28 0.6029 0.00000
29 0.6734 0.00000
30 0.8289 0.00000
31 0.9716 0.00000
32 1.1987 0.00000
33 1.2979 0.00000
34 1.4385 0.00000
35 1.5989 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2087 2.00000
2 -24.0110 2.00000
3 -23.6636 2.00000
4 -23.3323 2.00000
5 -14.0610 2.00000
6 -13.4419 2.00000
7 -12.5906 2.00000
8 -11.5694 2.00000
9 -10.5429 2.00000
10 -9.7836 2.00000
11 -9.4451 2.00000
12 -9.3241 2.00000
13 -8.9848 2.00000
14 -8.6104 2.00000
15 -8.4646 2.00000
16 -8.2113 2.00000
17 -7.8808 2.00000
18 -7.6894 2.00000
19 -7.1004 2.00000
20 -6.9374 2.00000
21 -6.7231 2.00000
22 -6.5314 2.00000
23 -6.3394 2.00056
24 -6.1886 2.01401
25 -5.9410 1.98148
26 0.0733 0.00000
27 0.1792 0.00000
28 0.5789 0.00000
29 0.6400 0.00000
30 0.9345 0.00000
31 1.1055 0.00000
32 1.1748 0.00000
33 1.3126 0.00000
34 1.5050 0.00000
35 1.5793 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
13.673 -16.753 -0.047 -0.022 0.005 0.059 0.027 -0.006
-16.753 20.557 0.059 0.028 -0.006 -0.075 -0.035 0.007
-0.047 0.059 -10.245 0.010 -0.036 12.654 -0.014 0.048
-0.022 0.028 0.010 -10.245 0.060 -0.014 12.654 -0.080
0.005 -0.006 -0.036 0.060 -10.340 0.048 -0.080 12.781
0.059 -0.075 12.654 -0.014 0.048 -15.550 0.019 -0.065
0.027 -0.035 -0.014 12.654 -0.080 0.019 -15.549 0.107
-0.006 0.007 0.048 -0.080 12.781 -0.065 0.107 -15.721
total augmentation occupancy for first ion, spin component: 1
3.006 0.570 0.163 0.074 -0.015 0.066 0.030 -0.006
0.570 0.140 0.152 0.070 -0.015 0.030 0.014 -0.003
0.163 0.152 2.270 -0.021 0.071 0.282 -0.014 0.050
0.074 0.070 -0.021 2.284 -0.119 -0.014 0.284 -0.082
-0.015 -0.015 0.071 -0.119 2.456 0.050 -0.082 0.412
0.066 0.030 0.282 -0.014 0.050 0.039 -0.004 0.014
0.030 0.014 -0.014 0.284 -0.082 -0.004 0.041 -0.023
-0.006 -0.003 0.050 -0.082 0.412 0.014 -0.023 0.077
------------------------ 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 2.16082 998.94890 -125.43000 -59.79481 -28.17203 -578.55808
Hartree 737.59603 1413.55943 694.25051 -60.57534 -14.33165 -423.81669
E(xc) -204.14727 -203.42858 -204.43226 0.07704 0.00050 -0.27810
Local -1317.50397 -2963.66506 -1165.87771 128.62530 41.21978 992.01898
n-local 17.29473 16.57854 15.82911 0.52171 -0.58158 -0.20462
augment 7.05640 6.35557 8.30402 -0.64552 0.13819 0.35987
Kinetic 746.73847 721.00243 766.91037 -8.28841 1.42574 10.17918
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2717425 -3.1157149 -2.9128917 -0.0800263 -0.3010434 -0.2994557
in kB -5.2419116 -4.9919278 -4.6669690 -0.1282163 -0.4823249 -0.4797812
external PRESSURE = -4.9669361 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
-----------------------------------------------------------------------------------------------
-.319E+02 0.186E+03 0.626E+02 0.338E+02 -.205E+03 -.714E+02 -.188E+01 0.191E+02 0.886E+01 0.673E-04 -.416E-03 0.228E-03
-.592E+02 -.435E+02 0.134E+03 0.544E+02 0.393E+02 -.149E+03 0.483E+01 0.421E+01 0.142E+02 0.349E-03 0.234E-03 0.322E-03
0.132E+02 0.479E+02 -.126E+03 0.673E+00 -.486E+02 0.133E+03 -.139E+02 0.688E+00 -.749E+01 -.170E-03 -.306E-03 0.251E-03
0.110E+03 -.154E+03 0.266E+02 -.142E+03 0.156E+03 -.471E+02 0.319E+02 -.196E+01 0.204E+02 -.209E-03 0.599E-03 0.203E-03
0.117E+03 0.131E+03 -.183E+01 -.120E+03 -.134E+03 0.155E+01 0.276E+01 0.217E+01 0.311E+00 -.291E-03 -.413E-03 0.124E-03
-.163E+03 0.640E+02 0.181E+02 0.166E+03 -.648E+02 -.176E+02 -.351E+01 0.817E+00 -.488E+00 0.440E-03 -.508E-03 0.271E-03
0.789E+02 -.255E+02 -.147E+03 -.804E+02 0.270E+02 0.150E+03 0.155E+01 -.152E+01 -.286E+01 -.174E-03 0.450E-03 0.118E-03
-.203E+02 -.144E+03 0.441E+02 0.198E+02 0.148E+03 -.443E+02 0.534E+00 -.335E+01 0.248E+00 -.733E-04 0.820E-03 0.625E-04
0.120E+02 0.425E+02 -.253E+02 -.122E+02 -.451E+02 0.270E+02 0.190E+00 0.263E+01 -.177E+01 -.423E-04 -.717E-04 0.307E-04
0.443E+02 0.123E+02 0.283E+02 -.467E+02 -.121E+02 -.303E+02 0.244E+01 -.238E+00 0.199E+01 -.432E-04 -.515E-04 0.417E-04
-.337E+02 0.268E+02 0.332E+02 0.353E+02 -.284E+02 -.355E+02 -.156E+01 0.160E+01 0.230E+01 0.541E-04 -.857E-04 -.106E-04
-.419E+02 0.128E+01 -.318E+02 0.437E+02 -.783E+00 0.343E+02 -.177E+01 -.520E+00 -.254E+01 0.649E-04 -.348E-04 0.558E-04
0.479E+02 0.329E+01 -.209E+02 -.510E+02 -.382E+01 0.214E+02 0.311E+01 0.514E+00 -.507E+00 -.409E-04 0.273E-05 0.320E-04
-.129E+02 -.122E+02 -.466E+02 0.145E+02 0.128E+02 0.493E+02 -.161E+01 -.627E+00 -.263E+01 0.807E-05 0.397E-04 0.570E-04
0.300E+02 -.232E+02 0.233E+02 -.330E+02 0.239E+02 -.239E+02 0.303E+01 -.658E+00 0.598E+00 0.105E-04 0.102E-03 0.700E-05
-.245E+02 -.266E+02 0.290E+02 0.264E+02 0.280E+02 -.312E+02 -.187E+01 -.136E+01 0.211E+01 -.126E-04 0.919E-04 -.903E-05
-.217E+02 -.291E+02 -.242E+02 0.225E+02 0.301E+02 0.269E+02 -.794E+00 -.107E+01 -.268E+01 -.230E-04 0.904E-04 0.167E-04
-.617E+02 -.723E+02 -.578E+01 0.679E+02 0.771E+02 0.566E+01 -.644E+01 -.497E+01 0.107E+00 -.164E-03 -.342E-04 0.288E-04
-----------------------------------------------------------------------------------------------
-.170E+02 -.155E+02 -.301E+02 0.853E-13 -.426E-13 -.172E-12 0.170E+02 0.155E+02 0.301E+02 -.250E-03 0.510E-03 0.183E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67867 2.40441 4.72488 -0.007011 0.030910 0.015873
5.51637 4.75127 3.68018 -0.010767 0.019607 -0.011837
3.32571 3.79719 6.58554 0.000208 -0.036023 -0.023430
2.69236 6.43956 6.19226 0.197654 0.224392 -0.017879
3.28420 2.48828 5.59180 -0.010521 0.045873 0.033454
5.98473 3.31280 4.30710 -0.004839 0.013640 -0.008483
2.64498 5.15275 7.22414 -0.026827 -0.071129 0.080284
5.29922 6.37941 3.74390 0.024063 0.013785 -0.021106
3.19418 1.25541 6.42060 0.002484 0.013211 -0.010401
2.13086 2.60139 4.65410 0.023079 -0.008286 0.002322
6.71114 2.56925 3.24712 0.012773 -0.021843 0.029892
6.82543 3.56166 5.51448 -0.001311 -0.021943 -0.022173
1.19988 4.90353 7.46087 0.000254 -0.010853 0.020033
3.40919 5.45629 8.46701 -0.028515 -0.007906 0.003130
3.87337 6.69961 3.45456 0.036108 0.009647 -0.017537
6.18890 7.02707 2.74126 0.015018 0.021557 -0.031395
5.66238 6.90865 5.10113 -0.044183 -0.026219 -0.003535
3.47930 7.01666 6.19965 -0.177667 -0.188421 -0.017213
-----------------------------------------------------------------------------------
total drift: -0.010413 0.004599 0.010231
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4087239673 eV
energy without entropy= -90.4245183744 energy(sigma->0) = -90.41398877
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.970 0.005 4.213
2 1.232 2.981 0.005 4.217
3 1.235 2.976 0.004 4.215
4 1.245 2.943 0.010 4.199
5 0.671 0.955 0.305 1.931
6 0.671 0.957 0.308 1.936
7 0.674 0.962 0.302 1.938
8 0.686 0.978 0.206 1.870
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.17 15.73 1.15 26.05
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 160.575
User time (sec): 159.243
System time (sec): 1.332
Elapsed time (sec): 160.785
Maximum memory used (kb): 884628.
Average memory used (kb): N/A
Minor page faults: 153493
Major page faults: 0
Voluntary context switches: 4142