iterations/neb0_image01_iter53_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 22:56:43
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 0.468 0.240 0.472- 6 1.64 5 1.64
2 0.551 0.475 0.368- 6 1.64 8 1.64
3 0.334 0.380 0.658- 5 1.64 7 1.64
4 0.270 0.644 0.620- 18 0.97 7 1.65
5 0.328 0.249 0.559- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.598 0.331 0.431- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.265 0.515 0.723- 13 1.49 14 1.49 3 1.64 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 0.125 0.641- 5 1.49
10 0.213 0.260 0.465- 5 1.49
11 0.671 0.256 0.326- 6 1.48
12 0.683 0.355 0.551- 6 1.49
13 0.120 0.492 0.746- 7 1.49
14 0.341 0.544 0.847- 7 1.49
15 0.388 0.671 0.346- 8 1.49
16 0.618 0.703 0.273- 8 1.49
17 0.565 0.690 0.510- 8 1.50
18 0.346 0.704 0.619- 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)
0.467712980 0.240499170 0.472331840
0.551447600 0.475331070 0.368472460
0.333800560 0.379896400 0.658275850
0.269798930 0.643661080 0.619753300
0.328311240 0.248918390 0.559031720
0.598247810 0.331309970 0.431050380
0.265270470 0.514772010 0.722675760
0.530070230 0.638125870 0.374294380
0.319260940 0.125222720 0.641187940
0.213424140 0.260200460 0.464899520
0.671227000 0.256272850 0.325932190
0.682974640 0.355043360 0.551391650
0.120271040 0.491563910 0.745749510
0.341335150 0.543672550 0.847384220
0.387534530 0.670639890 0.345782670
0.617975680 0.703112540 0.273266140
0.565057340 0.690307570 0.510262070
0.346365900 0.703968150 0.619316370
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)
0.46771298 0.24049917 0.47233184
0.55144760 0.47533107 0.36847246
0.33380056 0.37989640 0.65827585
0.26979893 0.64366108 0.61975330
0.32831124 0.24891839 0.55903172
0.59824781 0.33130997 0.43105038
0.26527047 0.51477201 0.72267576
0.53007023 0.63812587 0.37429438
0.31926094 0.12522272 0.64118794
0.21342414 0.26020046 0.46489952
0.67122700 0.25627285 0.32593219
0.68297464 0.35504336 0.55139165
0.12027104 0.49156391 0.74574951
0.34133515 0.54367255 0.84738422
0.38753453 0.67063989 0.34578267
0.61797568 0.70311254 0.27326614
0.56505734 0.69030757 0.51026207
0.34636590 0.70396815 0.61931637
position of ions in cartesian coordinates (Angst):
4.67712980 2.40499170 4.72331840
5.51447600 4.75331070 3.68472460
3.33800560 3.79896400 6.58275850
2.69798930 6.43661080 6.19753300
3.28311240 2.48918390 5.59031720
5.98247810 3.31309970 4.31050380
2.65270470 5.14772010 7.22675760
5.30070230 6.38125870 3.74294380
3.19260940 1.25222720 6.41187940
2.13424140 2.60200460 4.64899520
6.71227000 2.56272850 3.25932190
6.82974640 3.55043360 5.51391650
1.20271040 4.91563910 7.45749510
3.41335150 5.43672550 8.47384220
3.87534530 6.70639890 3.45782670
6.17975680 7.03112540 2.73266140
5.65057340 6.90307570 5.10262070
3.46365900 7.03968150 6.19316370
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 4063 (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) : 0.3666627E+03 (-0.1429762E+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 = 878.56561818
-Hartree energ DENC = -2673.08142295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87657794
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00521460
eigenvalues EBANDS = -271.41771959
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.66265697 eV
energy without entropy = 366.66787157 energy(sigma->0) = 366.66439517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3632163E+03 (-0.3497660E+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 = 878.56561818
-Hartree energ DENC = -2673.08142295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87657794
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00216661
eigenvalues EBANDS = -634.64141512
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.44634265 eV
energy without entropy = 3.44417604 energy(sigma->0) = 3.44562045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9911477E+02 (-0.9877272E+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 = 878.56561818
-Hartree energ DENC = -2673.08142295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87657794
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02045809
eigenvalues EBANDS = -733.77447564
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.66842639 eV
energy without entropy = -95.68888448 energy(sigma->0) = -95.67524575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.4527737E+01 (-0.4518111E+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 = 878.56561818
-Hartree energ DENC = -2673.08142295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87657794
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02644487
eigenvalues EBANDS = -738.30819987
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19616385 eV
energy without entropy = -100.22260871 energy(sigma->0) = -100.20497880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9089677E-01 (-0.9084378E-01)
number of electron 50.0000097 magnetization
augmentation part 2.6715253 magnetization
Broyden mixing:
rms(total) = 0.22225E+01 rms(broyden)= 0.22215E+01
rms(prec ) = 0.27325E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.56561818
-Hartree energ DENC = -2673.08142295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87657794
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02600628
eigenvalues EBANDS = -738.39865806
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28706062 eV
energy without entropy = -100.31306690 energy(sigma->0) = -100.29572938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8611155E+01 (-0.3109941E+01)
number of electron 50.0000080 magnetization
augmentation part 2.1085565 magnetization
Broyden mixing:
rms(total) = 0.11683E+01 rms(broyden)= 0.11680E+01
rms(prec ) = 0.13016E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1679
1.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.56561818
-Hartree energ DENC = -2776.01101857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63095396
PAW double counting = 3106.45741427 -3044.87169034
entropy T*S EENTRO = 0.01861194
eigenvalues EBANDS = -632.10094618
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67590556 eV
energy without entropy = -91.69451750 energy(sigma->0) = -91.68210954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8149581E+00 (-0.1828626E+00)
number of electron 50.0000078 magnetization
augmentation part 2.0221487 magnetization
Broyden mixing:
rms(total) = 0.48391E+00 rms(broyden)= 0.48384E+00
rms(prec ) = 0.59026E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2634
1.1381 1.3886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.56561818
-Hartree energ DENC = -2802.12849657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.71400843
PAW double counting = 4731.50249625 -4670.02794201
entropy T*S EENTRO = 0.01748808
eigenvalues EBANDS = -607.13927101
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86094747 eV
energy without entropy = -90.87843554 energy(sigma->0) = -90.86677682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3816639E+00 (-0.5600070E-01)
number of electron 50.0000079 magnetization
augmentation part 2.0451883 magnetization
Broyden mixing:
rms(total) = 0.16773E+00 rms(broyden)= 0.16772E+00
rms(prec ) = 0.22839E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4695
2.2069 1.1008 1.1008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.56561818
-Hartree energ DENC = -2817.16725470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.95487548
PAW double counting = 5448.99226248 -5387.52035164
entropy T*S EENTRO = 0.01693785
eigenvalues EBANDS = -592.95652246
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47928361 eV
energy without entropy = -90.49622146 energy(sigma->0) = -90.48492956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8541240E-01 (-0.1374344E-01)
number of electron 50.0000079 magnetization
augmentation part 2.0485443 magnetization
Broyden mixing:
rms(total) = 0.43015E-01 rms(broyden)= 0.42991E-01
rms(prec ) = 0.85411E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5120
2.3626 1.1091 1.1091 1.4672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.56561818
-Hartree energ DENC = -2833.22760567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98662944
PAW double counting = 5758.81781658 -5697.40160936
entropy T*S EENTRO = 0.01678204
eigenvalues EBANDS = -577.78665363
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39387122 eV
energy without entropy = -90.41065326 energy(sigma->0) = -90.39946523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.5731392E-02 (-0.4501638E-02)
number of electron 50.0000079 magnetization
augmentation part 2.0376444 magnetization
Broyden mixing:
rms(total) = 0.31526E-01 rms(broyden)= 0.31513E-01
rms(prec ) = 0.54031E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5394
2.2804 2.2804 0.9063 1.1149 1.1149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.56561818
-Hartree energ DENC = -2841.85505764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34727526
PAW double counting = 5792.88016518 -5731.47807839
entropy T*S EENTRO = 0.01651942
eigenvalues EBANDS = -569.49973302
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38813983 eV
energy without entropy = -90.40465924 energy(sigma->0) = -90.39364630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3793506E-02 (-0.6741853E-03)
number of electron 50.0000079 magnetization
augmentation part 2.0395923 magnetization
Broyden mixing:
rms(total) = 0.14734E-01 rms(broyden)= 0.14733E-01
rms(prec ) = 0.33063E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5439
2.6814 1.9599 1.0877 1.0877 1.2235 1.2235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.56561818
-Hartree energ DENC = -2843.07827556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30988508
PAW double counting = 5742.60885619 -5681.17520484
entropy T*S EENTRO = 0.01639853
eigenvalues EBANDS = -568.27436210
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39193333 eV
energy without entropy = -90.40833186 energy(sigma->0) = -90.39739951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3424186E-02 (-0.6643729E-03)
number of electron 50.0000079 magnetization
augmentation part 2.0438684 magnetization
Broyden mixing:
rms(total) = 0.12257E-01 rms(broyden)= 0.12246E-01
rms(prec ) = 0.22711E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5240
2.6898 2.5565 0.9500 1.1300 1.1300 1.1057 1.1057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.56561818
-Hartree energ DENC = -2845.44100912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37789857
PAW double counting = 5739.63900353 -5678.19219688
entropy T*S EENTRO = 0.01633743
eigenvalues EBANDS = -565.99616042
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39535752 eV
energy without entropy = -90.41169495 energy(sigma->0) = -90.40080333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.2866432E-02 (-0.1139843E-03)
number of electron 50.0000079 magnetization
augmentation part 2.0434136 magnetization
Broyden mixing:
rms(total) = 0.78279E-02 rms(broyden)= 0.78273E-02
rms(prec ) = 0.14801E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6714
3.4771 2.5013 2.0623 0.9264 1.0892 1.0892 1.1127 1.1127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.56561818
-Hartree energ DENC = -2846.32421862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36154548
PAW double counting = 5719.21700920 -5657.76625684
entropy T*S EENTRO = 0.01631943
eigenvalues EBANDS = -565.10339197
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39822395 eV
energy without entropy = -90.41454337 energy(sigma->0) = -90.40366376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2942824E-02 (-0.1671227E-03)
number of electron 50.0000079 magnetization
augmentation part 2.0415878 magnetization
Broyden mixing:
rms(total) = 0.60803E-02 rms(broyden)= 0.60763E-02
rms(prec ) = 0.95363E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7256
4.3719 2.5556 2.3161 1.1471 1.1471 1.0704 0.9018 1.0103 1.0103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.56561818
-Hartree energ DENC = -2847.79932019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39869770
PAW double counting = 5731.53584054 -5670.08658814
entropy T*S EENTRO = 0.01627399
eigenvalues EBANDS = -563.66684004
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40116677 eV
energy without entropy = -90.41744076 energy(sigma->0) = -90.40659144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.2246319E-02 (-0.4873023E-04)
number of electron 50.0000079 magnetization
augmentation part 2.0406420 magnetization
Broyden mixing:
rms(total) = 0.42189E-02 rms(broyden)= 0.42173E-02
rms(prec ) = 0.62089E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7454
5.0761 2.6629 2.3114 1.0594 1.0594 1.3268 1.0874 1.0874 0.8916 0.8916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.56561818
-Hartree energ DENC = -2848.27478662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40931324
PAW double counting = 5735.02217636 -5673.57557369
entropy T*S EENTRO = 0.01624228
eigenvalues EBANDS = -563.20155404
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40341309 eV
energy without entropy = -90.41965537 energy(sigma->0) = -90.40882719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1057357E-02 (-0.5350764E-04)
number of electron 50.0000079 magnetization
augmentation part 2.0421306 magnetization
Broyden mixing:
rms(total) = 0.34287E-02 rms(broyden)= 0.34256E-02
rms(prec ) = 0.48442E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8089
5.5951 2.8931 2.6142 1.6360 1.1280 1.1280 1.0460 1.0460 0.8673 0.9719
0.9719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.56561818
-Hartree energ DENC = -2848.25086352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39985054
PAW double counting = 5731.02005673 -5669.56993049
entropy T*S EENTRO = 0.01623331
eigenvalues EBANDS = -563.22058640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40447045 eV
energy without entropy = -90.42070376 energy(sigma->0) = -90.40988155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 735
total energy-change (2. order) :-0.9444024E-03 (-0.1806446E-04)
number of electron 50.0000079 magnetization
augmentation part 2.0424318 magnetization
Broyden mixing:
rms(total) = 0.21045E-02 rms(broyden)= 0.21038E-02
rms(prec ) = 0.27612E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8053
6.2519 2.9677 2.4979 1.9780 0.9702 0.9702 1.1192 1.1192 0.9877 0.9877
0.9604 0.8533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.56561818
-Hartree energ DENC = -2848.32102605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39844238
PAW double counting = 5732.05213292 -5670.60183745
entropy T*S EENTRO = 0.01623559
eigenvalues EBANDS = -563.15013161
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40541485 eV
energy without entropy = -90.42165044 energy(sigma->0) = -90.41082671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1901258E-03 (-0.5058937E-05)
number of electron 50.0000079 magnetization
augmentation part 2.0423973 magnetization
Broyden mixing:
rms(total) = 0.14129E-02 rms(broyden)= 0.14124E-02
rms(prec ) = 0.18843E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8801
6.6338 3.4286 2.4586 2.3044 1.4709 1.1299 1.1299 1.0807 1.0807 0.9054
0.9054 0.9567 0.9567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.56561818
-Hartree energ DENC = -2848.26925147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39491958
PAW double counting = 5731.40652457 -5669.95575499
entropy T*S EENTRO = 0.01623354
eigenvalues EBANDS = -563.19904558
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40560498 eV
energy without entropy = -90.42183852 energy(sigma->0) = -90.41101616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.2546790E-03 (-0.5063500E-05)
number of electron 50.0000079 magnetization
augmentation part 2.0419758 magnetization
Broyden mixing:
rms(total) = 0.43550E-03 rms(broyden)= 0.43436E-03
rms(prec ) = 0.65520E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9124
7.2955 3.9101 2.6348 2.3052 1.6008 0.9572 0.9572 1.1098 1.1098 1.0764
1.0764 0.9864 0.8769 0.8769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.56561818
-Hartree energ DENC = -2848.28660067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39596639
PAW double counting = 5733.12287710 -5671.67258383
entropy T*S EENTRO = 0.01622843
eigenvalues EBANDS = -563.18251646
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40585966 eV
energy without entropy = -90.42208809 energy(sigma->0) = -90.41126913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.6030608E-04 (-0.4590638E-06)
number of electron 50.0000079 magnetization
augmentation part 2.0419476 magnetization
Broyden mixing:
rms(total) = 0.39718E-03 rms(broyden)= 0.39711E-03
rms(prec ) = 0.53207E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9321
7.4972 4.1639 2.6602 2.2770 1.9872 0.9699 0.9699 1.1431 1.1431 1.1800
1.1800 1.0003 1.0003 0.8862 0.9229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.56561818
-Hartree energ DENC = -2848.27385968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39555368
PAW double counting = 5733.16173259 -5671.71151438
entropy T*S EENTRO = 0.01622762
eigenvalues EBANDS = -563.19482916
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40591996 eV
energy without entropy = -90.42214758 energy(sigma->0) = -90.41132917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 425
total energy-change (2. order) :-0.4389164E-04 (-0.5441339E-06)
number of electron 50.0000079 magnetization
augmentation part 2.0419527 magnetization
Broyden mixing:
rms(total) = 0.18637E-03 rms(broyden)= 0.18628E-03
rms(prec ) = 0.23915E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9886
7.7395 4.7228 2.7019 2.7019 1.8541 1.8541 0.9673 0.9673 1.1466 1.1466
1.1467 1.1467 0.9552 0.9552 0.9060 0.9060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.56561818
-Hartree energ DENC = -2848.26644866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39547318
PAW double counting = 5732.85723324 -5671.40710419
entropy T*S EENTRO = 0.01622705
eigenvalues EBANDS = -563.20211384
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40596385 eV
energy without entropy = -90.42219090 energy(sigma->0) = -90.41137287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1812318E-04 (-0.3420297E-06)
number of electron 50.0000079 magnetization
augmentation part 2.0420164 magnetization
Broyden mixing:
rms(total) = 0.14517E-03 rms(broyden)= 0.14505E-03
rms(prec ) = 0.18686E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9511
7.8104 4.8320 2.7785 2.7785 2.0779 1.7641 0.9737 0.9737 1.1553 1.1553
1.1084 1.1084 0.9915 0.9915 0.9050 0.9050 0.8590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.56561818
-Hartree energ DENC = -2848.25576274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39489438
PAW double counting = 5732.33572696 -5670.88552769
entropy T*S EENTRO = 0.01622576
eigenvalues EBANDS = -563.21230801
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40598198 eV
energy without entropy = -90.42220773 energy(sigma->0) = -90.41139056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2297443E-05 (-0.5323238E-07)
number of electron 50.0000079 magnetization
augmentation part 2.0420164 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 878.56561818
-Hartree energ DENC = -2848.25830736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39504266
PAW double counting = 5732.34948531 -5670.89931958
entropy T*S EENTRO = 0.01622539
eigenvalues EBANDS = -563.20988007
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40598427 eV
energy without entropy = -90.42220967 energy(sigma->0) = -90.41139274
--------------------------------------------------------------------------------------------------------
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 -79.6545 2 -79.6985 3 -79.6857 4 -79.6354 5 -93.1348
6 -93.0850 7 -92.9859 8 -92.7974 9 -39.6840 10 -39.6636
11 -39.6249 12 -39.6169 13 -39.6026 14 -39.6233 15 -39.6826
16 -39.7355 17 -39.8392 18 -43.9040
E-fermi : -5.7833 XC(G=0): -2.6511 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2078 2.00000
2 -24.0010 2.00000
3 -23.6673 2.00000
4 -23.3381 2.00000
5 -14.0690 2.00000
6 -13.4552 2.00000
7 -12.6100 2.00000
8 -11.5795 2.00000
9 -10.5466 2.00000
10 -9.7921 2.00000
11 -9.4477 2.00000
12 -9.3175 2.00000
13 -8.9871 2.00000
14 -8.5992 2.00000
15 -8.4705 2.00000
16 -8.2019 2.00000
17 -7.8842 2.00000
18 -7.6755 2.00000
19 -7.0982 2.00000
20 -6.9264 2.00000
21 -6.7196 2.00000
22 -6.5300 2.00000
23 -6.3338 2.00070
24 -6.1900 2.01432
25 -5.9460 1.98691
26 0.0051 0.00000
27 0.0285 0.00000
28 0.5569 0.00000
29 0.6438 0.00000
30 0.7165 0.00000
31 1.1459 0.00000
32 1.3762 0.00000
33 1.5242 0.00000
34 1.6344 0.00000
35 1.7177 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2083 2.00000
2 -24.0016 2.00000
3 -23.6677 2.00000
4 -23.3386 2.00000
5 -14.0692 2.00000
6 -13.4554 2.00000
7 -12.6105 2.00000
8 -11.5799 2.00000
9 -10.5461 2.00000
10 -9.7921 2.00000
11 -9.4497 2.00000
12 -9.3183 2.00000
13 -8.9870 2.00000
14 -8.5997 2.00000
15 -8.4702 2.00000
16 -8.2019 2.00000
17 -7.8853 2.00000
18 -7.6760 2.00000
19 -7.1007 2.00000
20 -6.9279 2.00000
21 -6.7205 2.00000
22 -6.5311 2.00000
23 -6.3357 2.00066
24 -6.1858 2.01534
25 -5.9501 1.99637
26 0.0293 0.00000
27 0.1452 0.00000
28 0.5609 0.00000
29 0.6702 0.00000
30 0.7615 0.00000
31 0.9504 0.00000
32 1.2868 0.00000
33 1.4527 0.00000
34 1.6710 0.00000
35 1.6934 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2083 2.00000
2 -24.0016 2.00000
3 -23.6676 2.00000
4 -23.3386 2.00000
5 -14.0687 2.00000
6 -13.4551 2.00000
7 -12.6122 2.00000
8 -11.5802 2.00000
9 -10.5438 2.00000
10 -9.7922 2.00000
11 -9.4478 2.00000
12 -9.3205 2.00000
13 -8.9867 2.00000
14 -8.5985 2.00000
15 -8.4750 2.00000
16 -8.2036 2.00000
17 -7.8872 2.00000
18 -7.6753 2.00000
19 -7.0971 2.00000
20 -6.9281 2.00000
21 -6.7170 2.00000
22 -6.5349 2.00000
23 -6.3316 2.00074
24 -6.1905 2.01421
25 -5.9404 1.97251
26 -0.0119 0.00000
27 0.0662 0.00000
28 0.5027 0.00000
29 0.6651 0.00000
30 0.9486 0.00000
31 0.9864 0.00000
32 1.1313 0.00000
33 1.5072 0.00000
34 1.5774 0.00000
35 1.7092 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2083 2.00000
2 -24.0015 2.00000
3 -23.6677 2.00000
4 -23.3385 2.00000
5 -14.0693 2.00000
6 -13.4552 2.00000
7 -12.6105 2.00000
8 -11.5802 2.00000
9 -10.5463 2.00000
10 -9.7928 2.00000
11 -9.4493 2.00000
12 -9.3179 2.00000
13 -8.9867 2.00000
14 -8.5986 2.00000
15 -8.4709 2.00000
16 -8.2030 2.00000
17 -7.8851 2.00000
18 -7.6763 2.00000
19 -7.1001 2.00000
20 -6.9250 2.00000
21 -6.7198 2.00000
22 -6.5312 2.00000
23 -6.3358 2.00066
24 -6.1909 2.01411
25 -5.9472 1.98970
26 0.0360 0.00000
27 0.1460 0.00000
28 0.4718 0.00000
29 0.7001 0.00000
30 0.7614 0.00000
31 1.0138 0.00000
32 1.2471 0.00000
33 1.4254 0.00000
34 1.6130 0.00000
35 1.7311 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2083 2.00000
2 -24.0015 2.00000
3 -23.6677 2.00000
4 -23.3385 2.00000
5 -14.0687 2.00000
6 -13.4551 2.00000
7 -12.6123 2.00000
8 -11.5800 2.00000
9 -10.5430 2.00000
10 -9.7917 2.00000
11 -9.4494 2.00000
12 -9.3208 2.00000
13 -8.9861 2.00000
14 -8.5984 2.00000
15 -8.4744 2.00000
16 -8.2030 2.00000
17 -7.8878 2.00000
18 -7.6751 2.00000
19 -7.0990 2.00000
20 -6.9288 2.00000
21 -6.7170 2.00000
22 -6.5353 2.00000
23 -6.3329 2.00071
24 -6.1853 2.01547
25 -5.9438 1.98130
26 0.0127 0.00000
27 0.1431 0.00000
28 0.5865 0.00000
29 0.7010 0.00000
30 0.8412 0.00000
31 1.0406 0.00000
32 1.2011 0.00000
33 1.3060 0.00000
34 1.5494 0.00000
35 1.5845 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2082 2.00000
2 -24.0014 2.00000
3 -23.6677 2.00000
4 -23.3387 2.00000
5 -14.0687 2.00000
6 -13.4549 2.00000
7 -12.6124 2.00000
8 -11.5803 2.00000
9 -10.5433 2.00000
10 -9.7926 2.00000
11 -9.4489 2.00000
12 -9.3204 2.00000
13 -8.9857 2.00000
14 -8.5974 2.00000
15 -8.4751 2.00000
16 -8.2041 2.00000
17 -7.8877 2.00000
18 -7.6756 2.00000
19 -7.0981 2.00000
20 -6.9260 2.00000
21 -6.7163 2.00000
22 -6.5355 2.00000
23 -6.3329 2.00071
24 -6.1905 2.01422
25 -5.9403 1.97209
26 0.0573 0.00000
27 0.1161 0.00000
28 0.4875 0.00000
29 0.7028 0.00000
30 0.8294 0.00000
31 1.0286 0.00000
32 1.1578 0.00000
33 1.3923 0.00000
34 1.5012 0.00000
35 1.7297 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2082 2.00000
2 -24.0015 2.00000
3 -23.6676 2.00000
4 -23.3386 2.00000
5 -14.0692 2.00000
6 -13.4552 2.00000
7 -12.6107 2.00000
8 -11.5801 2.00000
9 -10.5455 2.00000
10 -9.7923 2.00000
11 -9.4507 2.00000
12 -9.3182 2.00000
13 -8.9862 2.00000
14 -8.5985 2.00000
15 -8.4703 2.00000
16 -8.2024 2.00000
17 -7.8858 2.00000
18 -7.6761 2.00000
19 -7.1019 2.00000
20 -6.9258 2.00000
21 -6.7194 2.00000
22 -6.5318 2.00000
23 -6.3370 2.00064
24 -6.1857 2.01537
25 -5.9503 1.99687
26 0.0441 0.00000
27 0.2406 0.00000
28 0.6029 0.00000
29 0.6659 0.00000
30 0.8340 0.00000
31 0.9727 0.00000
32 1.1992 0.00000
33 1.3044 0.00000
34 1.4506 0.00000
35 1.5966 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2079 2.00000
2 -24.0011 2.00000
3 -23.6673 2.00000
4 -23.3382 2.00000
5 -14.0686 2.00000
6 -13.4547 2.00000
7 -12.6122 2.00000
8 -11.5798 2.00000
9 -10.5423 2.00000
10 -9.7917 2.00000
11 -9.4501 2.00000
12 -9.3205 2.00000
13 -8.9848 2.00000
14 -8.5968 2.00000
15 -8.4739 2.00000
16 -8.2031 2.00000
17 -7.8878 2.00000
18 -7.6748 2.00000
19 -7.0996 2.00000
20 -6.9261 2.00000
21 -6.7156 2.00000
22 -6.5356 2.00000
23 -6.3336 2.00070
24 -6.1848 2.01562
25 -5.9433 1.98004
26 0.0664 0.00000
27 0.1914 0.00000
28 0.5789 0.00000
29 0.6352 0.00000
30 0.9384 0.00000
31 1.1118 0.00000
32 1.1786 0.00000
33 1.3153 0.00000
34 1.5099 0.00000
35 1.5766 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 0.004 0.059 0.027 -0.006
-16.753 20.556 0.060 0.028 -0.006 -0.075 -0.035 0.007
-0.047 0.060 -10.244 0.010 -0.036 12.653 -0.014 0.049
-0.022 0.028 0.010 -10.244 0.059 -0.014 12.653 -0.079
0.004 -0.006 -0.036 0.059 -10.339 0.049 -0.079 12.780
0.059 -0.075 12.653 -0.014 0.049 -15.548 0.019 -0.065
0.027 -0.035 -0.014 12.653 -0.079 0.019 -15.548 0.106
-0.006 0.007 0.049 -0.079 12.780 -0.065 0.106 -15.719
total augmentation occupancy for first ion, spin component: 1
3.008 0.571 0.164 0.075 -0.014 0.066 0.030 -0.006
0.571 0.140 0.152 0.071 -0.014 0.030 0.014 -0.003
0.164 0.152 2.272 -0.020 0.071 0.282 -0.014 0.050
0.075 0.071 -0.020 2.285 -0.119 -0.014 0.285 -0.082
-0.014 -0.014 0.071 -0.119 2.459 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 0.285 -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 -1.80349 1003.98016 -123.61313 -59.27156 -28.02400 -579.05266
Hartree 735.96890 1416.05112 696.25020 -60.81390 -13.69577 -424.20397
E(xc) -204.19252 -203.44851 -204.46876 0.08375 -0.00515 -0.28226
Local -1312.70854 -2970.37677 -1169.69218 128.68020 40.30898 992.76231
n-local 17.24801 16.55205 15.84711 0.39578 -0.59470 -0.14058
augment 7.11648 6.32322 8.31286 -0.65645 0.15131 0.35838
Kinetic 747.75630 720.26467 767.06292 -8.40599 1.74976 10.24345
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0818179 -3.1209991 -2.7679267 0.0118358 -0.1095586 -0.3153283
in kB -4.9376187 -5.0003941 -4.4347094 0.0189631 -0.1755323 -0.5052118
external PRESSURE = -4.7909074 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
-----------------------------------------------------------------------------------------------
-.316E+02 0.187E+03 0.634E+02 0.334E+02 -.206E+03 -.723E+02 -.184E+01 0.192E+02 0.894E+01 0.365E-04 -.460E-03 0.221E-03
-.596E+02 -.435E+02 0.134E+03 0.547E+02 0.393E+02 -.148E+03 0.496E+01 0.423E+01 0.140E+02 0.339E-03 0.196E-03 0.222E-03
0.122E+02 0.477E+02 -.126E+03 0.219E+01 -.483E+02 0.133E+03 -.144E+02 0.524E+00 -.730E+01 -.149E-03 -.275E-03 0.280E-03
0.109E+03 -.153E+03 0.254E+02 -.140E+03 0.154E+03 -.454E+02 0.314E+02 -.827E+00 0.200E+02 -.270E-03 0.648E-03 0.196E-03
0.119E+03 0.131E+03 -.222E+01 -.121E+03 -.134E+03 0.182E+01 0.269E+01 0.219E+01 0.417E+00 -.296E-03 -.469E-03 0.870E-04
-.163E+03 0.632E+02 0.183E+02 0.167E+03 -.642E+02 -.178E+02 -.355E+01 0.106E+01 -.556E+00 0.423E-03 -.446E-03 0.230E-03
0.790E+02 -.252E+02 -.148E+03 -.806E+02 0.267E+02 0.151E+03 0.152E+01 -.141E+01 -.294E+01 -.212E-03 0.540E-03 0.122E-03
-.211E+02 -.145E+03 0.448E+02 0.204E+02 0.148E+03 -.449E+02 0.631E+00 -.337E+01 0.107E+00 -.650E-04 0.755E-03 0.547E-04
0.121E+02 0.426E+02 -.251E+02 -.123E+02 -.452E+02 0.269E+02 0.189E+00 0.264E+01 -.175E+01 -.437E-04 -.845E-04 0.343E-04
0.444E+02 0.123E+02 0.284E+02 -.468E+02 -.121E+02 -.304E+02 0.243E+01 -.235E+00 0.201E+01 -.500E-04 -.547E-04 0.338E-04
-.338E+02 0.269E+02 0.330E+02 0.354E+02 -.285E+02 -.353E+02 -.158E+01 0.163E+01 0.228E+01 0.582E-04 -.893E-04 -.184E-04
-.421E+02 0.154E+01 -.316E+02 0.438E+02 -.103E+01 0.342E+02 -.179E+01 -.491E+00 -.254E+01 0.720E-04 -.342E-04 0.623E-04
0.480E+02 0.304E+01 -.208E+02 -.511E+02 -.356E+01 0.213E+02 0.312E+01 0.462E+00 -.492E+00 -.443E-04 0.875E-05 0.333E-04
-.128E+02 -.119E+02 -.467E+02 0.144E+02 0.125E+02 0.494E+02 -.161E+01 -.595E+00 -.265E+01 0.662E-05 0.436E-04 0.625E-04
0.300E+02 -.233E+02 0.232E+02 -.330E+02 0.240E+02 -.238E+02 0.303E+01 -.671E+00 0.587E+00 0.255E-05 0.105E-03 0.710E-05
-.243E+02 -.266E+02 0.292E+02 0.262E+02 0.280E+02 -.313E+02 -.185E+01 -.137E+01 0.213E+01 -.702E-05 0.960E-04 -.162E-04
-.216E+02 -.291E+02 -.244E+02 0.224E+02 0.302E+02 0.271E+02 -.762E+00 -.105E+01 -.272E+01 -.224E-04 0.967E-04 0.247E-04
-.598E+02 -.744E+02 -.476E+01 0.660E+02 0.794E+02 0.457E+01 -.629E+01 -.521E+01 0.208E+00 -.192E-03 -.567E-04 0.325E-04
-----------------------------------------------------------------------------------------------
-.163E+02 -.167E+02 -.297E+02 -.142E-13 -.142E-13 0.204E-13 0.163E+02 0.167E+02 0.297E+02 -.414E-03 0.520E-03 0.167E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67713 2.40499 4.72332 -0.035319 0.004213 0.022466
5.51448 4.75331 3.68472 0.022823 -0.038888 -0.017786
3.33801 3.79896 6.58276 -0.038150 -0.101681 -0.039805
2.69799 6.43661 6.19753 0.135466 0.215505 -0.027866
3.28311 2.48918 5.59032 0.037858 0.047283 0.014259
5.98248 3.31310 4.31050 0.035285 0.019754 -0.030471
2.65270 5.14772 7.22676 -0.044427 0.046578 0.064715
5.30070 6.38126 3.74294 -0.056056 0.014707 -0.031873
3.19261 1.25223 6.41188 -0.007253 0.016321 0.012997
2.13424 2.60200 4.64900 -0.005642 0.009391 0.007798
6.71227 2.56273 3.25932 0.012811 -0.008279 -0.015772
6.82975 3.55043 5.51392 -0.010311 0.012851 0.008117
1.20271 4.91564 7.45750 0.024350 -0.058259 0.018221
3.41335 5.43673 8.47384 -0.021516 0.014673 0.015652
3.87535 6.70640 3.45783 0.021956 -0.002079 -0.032249
6.17976 7.03113 2.73266 0.043605 0.013854 -0.011899
5.65057 6.90308 5.10262 0.010469 0.014454 0.023911
3.46366 7.03968 6.19316 -0.125950 -0.220397 0.019585
-----------------------------------------------------------------------------------
total drift: -0.006136 -0.007394 0.018900
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4059842742 eV
energy without entropy= -90.4222096658 energy(sigma->0) = -90.41139274
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.971 0.005 4.214
2 1.232 2.981 0.005 4.217
3 1.235 2.976 0.005 4.216
4 1.244 2.946 0.010 4.200
5 0.672 0.956 0.305 1.932
6 0.671 0.958 0.309 1.938
7 0.673 0.962 0.302 1.938
8 0.687 0.979 0.206 1.872
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 160.970
User time (sec): 159.754
System time (sec): 1.216
Elapsed time (sec): 161.121
Maximum memory used (kb): 887076.
Average memory used (kb): N/A
Minor page faults: 167809
Major page faults: 0
Voluntary context switches: 2766