iterations/neb0_image01_iter61_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 23:19:20
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 0.658- 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 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 0.722- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.530 0.638 0.374- 15 1.49 16 1.49 17 1.50 2 1.64
9 0.319 0.125 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 0.491 0.746- 7 1.49
14 0.341 0.545 0.847- 7 1.49
15 0.387 0.670 0.346- 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)
0.467829650 0.240410840 0.472416230
0.551609130 0.475160560 0.368180310
0.332983010 0.379738280 0.658448950
0.269326620 0.643765780 0.619329130
0.328426980 0.248834720 0.559111670
0.598430650 0.331269800 0.430822450
0.264757310 0.515246780 0.722491130
0.529703030 0.637969640 0.374338580
0.319366020 0.125400310 0.641823150
0.213135710 0.260165230 0.465232410
0.671120490 0.256756210 0.325059150
0.682676370 0.355843700 0.551455510
0.120062690 0.490743940 0.745951550
0.341070780 0.545027390 0.846878450
0.387480550 0.670139240 0.345616120
0.618636720 0.702829550 0.273864990
0.565961830 0.690743080 0.510219780
0.347508600 0.702472890 0.619818420
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)
0.46782965 0.24041084 0.47241623
0.55160913 0.47516056 0.36818031
0.33298301 0.37973828 0.65844895
0.26932662 0.64376578 0.61932913
0.32842698 0.24883472 0.55911167
0.59843065 0.33126980 0.43082245
0.26475731 0.51524678 0.72249113
0.52970303 0.63796964 0.37433858
0.31936602 0.12540031 0.64182315
0.21313571 0.26016523 0.46523241
0.67112049 0.25675621 0.32505915
0.68267637 0.35584370 0.55145551
0.12006269 0.49074394 0.74595155
0.34107078 0.54502739 0.84687845
0.38748055 0.67013924 0.34561612
0.61863672 0.70282955 0.27386499
0.56596183 0.69074308 0.51021978
0.34750860 0.70247289 0.61981842
position of ions in cartesian coordinates (Angst):
4.67829650 2.40410840 4.72416230
5.51609130 4.75160560 3.68180310
3.32983010 3.79738280 6.58448950
2.69326620 6.43765780 6.19329130
3.28426980 2.48834720 5.59111670
5.98430650 3.31269800 4.30822450
2.64757310 5.15246780 7.22491130
5.29703030 6.37969640 3.74338580
3.19366020 1.25400310 6.41823150
2.13135710 2.60165230 4.65232410
6.71120490 2.56756210 3.25059150
6.82676370 3.55843700 5.51455510
1.20062690 4.90743940 7.45951550
3.41070780 5.45027390 8.46878450
3.87480550 6.70139240 3.45616120
6.18636720 7.02829550 2.73864990
5.65961830 6.90743080 5.10219780
3.47508600 7.02472890 6.19818420
--------------------------------------------------------------------------------------------------------
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 1343
Maximum index for augmentation-charges 4067 (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) : 0.3664780E+03 (-0.1429596E+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 = 876.37955322
-Hartree energ DENC = -2671.23014924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86265076
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00563260
eigenvalues EBANDS = -271.25326273
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.47797741 eV
energy without entropy = 366.48361001 energy(sigma->0) = 366.47985494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3630503E+03 (-0.3496108E+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 = 876.37955322
-Hartree energ DENC = -2671.23014924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86265076
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00226319
eigenvalues EBANDS = -634.31145854
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.42767738 eV
energy without entropy = 3.42541420 energy(sigma->0) = 3.42692299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9919074E+02 (-0.9885020E+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 = 876.37955322
-Hartree energ DENC = -2671.23014924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86265076
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02022365
eigenvalues EBANDS = -733.52016110
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.76306472 eV
energy without entropy = -95.78328837 energy(sigma->0) = -95.76980593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.4418672E+01 (-0.4409447E+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 = 876.37955322
-Hartree energ DENC = -2671.23014924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86265076
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02587656
eigenvalues EBANDS = -737.94448607
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18173678 eV
energy without entropy = -100.20761333 energy(sigma->0) = -100.19036230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8777643E-01 (-0.8772424E-01)
number of electron 50.0000114 magnetization
augmentation part 2.6699142 magnetization
Broyden mixing:
rms(total) = 0.22204E+01 rms(broyden)= 0.22194E+01
rms(prec ) = 0.27302E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.37955322
-Hartree energ DENC = -2671.23014924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86265076
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02545501
eigenvalues EBANDS = -738.03184095
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26951321 eV
energy without entropy = -100.29496822 energy(sigma->0) = -100.27799821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8595785E+01 (-0.3114439E+01)
number of electron 50.0000097 magnetization
augmentation part 2.1061607 magnetization
Broyden mixing:
rms(total) = 0.11668E+01 rms(broyden)= 0.11665E+01
rms(prec ) = 0.12999E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1665
1.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.37955322
-Hartree energ DENC = -2774.07875535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.61197772
PAW double counting = 3103.98355908 -3042.39425285
entropy T*S EENTRO = 0.01794055
eigenvalues EBANDS = -631.82890169
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67372813 eV
energy without entropy = -91.69166868 energy(sigma->0) = -91.67970831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8120310E+00 (-0.1815252E+00)
number of electron 50.0000095 magnetization
augmentation part 2.0206798 magnetization
Broyden mixing:
rms(total) = 0.48391E+00 rms(broyden)= 0.48384E+00
rms(prec ) = 0.59021E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2634
1.1356 1.3911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.37955322
-Hartree energ DENC = -2800.04638152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.68456262
PAW double counting = 4722.16178885 -4660.68009933
entropy T*S EENTRO = 0.01692074
eigenvalues EBANDS = -607.01319289
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86169711 eV
energy without entropy = -90.87861786 energy(sigma->0) = -90.86733736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3814207E+00 (-0.5596995E-01)
number of electron 50.0000096 magnetization
augmentation part 2.0434510 magnetization
Broyden mixing:
rms(total) = 0.16753E+00 rms(broyden)= 0.16752E+00
rms(prec ) = 0.22801E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
2.2070 1.1006 1.1006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.37955322
-Hartree energ DENC = -2815.12711592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.92871302
PAW double counting = 5440.39016761 -5378.91090702
entropy T*S EENTRO = 0.01648449
eigenvalues EBANDS = -592.79232301
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48027641 eV
energy without entropy = -90.49676090 energy(sigma->0) = -90.48577124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8486886E-01 (-0.1369850E-01)
number of electron 50.0000096 magnetization
augmentation part 2.0468780 magnetization
Broyden mixing:
rms(total) = 0.43018E-01 rms(broyden)= 0.42994E-01
rms(prec ) = 0.85313E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5116
2.3632 1.1095 1.1095 1.4645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.37955322
-Hartree energ DENC = -2831.14384164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95773772
PAW double counting = 5748.90499578 -5687.48057758
entropy T*S EENTRO = 0.01631408
eigenvalues EBANDS = -577.66474033
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39540755 eV
energy without entropy = -90.41172163 energy(sigma->0) = -90.40084558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.5682094E-02 (-0.4523458E-02)
number of electron 50.0000095 magnetization
augmentation part 2.0359322 magnetization
Broyden mixing:
rms(total) = 0.31573E-01 rms(broyden)= 0.31559E-01
rms(prec ) = 0.54021E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5335
2.2727 2.2727 0.8997 1.1111 1.1111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.37955322
-Hartree energ DENC = -2839.75535450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31821071
PAW double counting = 5783.05953538 -5721.64928952
entropy T*S EENTRO = 0.01607923
eigenvalues EBANDS = -569.39361117
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38972546 eV
energy without entropy = -90.40580469 energy(sigma->0) = -90.39508521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3723044E-02 (-0.6677333E-03)
number of electron 50.0000095 magnetization
augmentation part 2.0377126 magnetization
Broyden mixing:
rms(total) = 0.15120E-01 rms(broyden)= 0.15118E-01
rms(prec ) = 0.33432E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5407
2.6787 1.9651 1.0809 1.0809 1.2194 1.2194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.37955322
-Hartree energ DENC = -2840.97825724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28290635
PAW double counting = 5733.81923866 -5672.37819472
entropy T*S EENTRO = 0.01594752
eigenvalues EBANDS = -568.16979349
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39344850 eV
energy without entropy = -90.40939602 energy(sigma->0) = -90.39876434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3438781E-02 (-0.6885414E-03)
number of electron 50.0000095 magnetization
augmentation part 2.0422115 magnetization
Broyden mixing:
rms(total) = 0.12365E-01 rms(broyden)= 0.12354E-01
rms(prec ) = 0.22842E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5243
2.6682 2.5846 0.9532 1.1315 1.1315 1.1007 1.1007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.37955322
-Hartree energ DENC = -2843.30651483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34812139
PAW double counting = 5729.46559666 -5668.01058854
entropy T*S EENTRO = 0.01586354
eigenvalues EBANDS = -565.92406991
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39688729 eV
energy without entropy = -90.41275082 energy(sigma->0) = -90.40217513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.2900582E-02 (-0.1164514E-03)
number of electron 50.0000095 magnetization
augmentation part 2.0417721 magnetization
Broyden mixing:
rms(total) = 0.79272E-02 rms(broyden)= 0.79266E-02
rms(prec ) = 0.14849E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6664
3.4643 2.5084 2.0443 0.9248 1.0861 1.0861 1.1088 1.1088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.37955322
-Hartree energ DENC = -2844.21083870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33222826
PAW double counting = 5708.88110978 -5647.42216928
entropy T*S EENTRO = 0.01585490
eigenvalues EBANDS = -565.01067725
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39978787 eV
energy without entropy = -90.41564277 energy(sigma->0) = -90.40507284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2889052E-02 (-0.1673309E-03)
number of electron 50.0000095 magnetization
augmentation part 2.0399072 magnetization
Broyden mixing:
rms(total) = 0.60622E-02 rms(broyden)= 0.60581E-02
rms(prec ) = 0.95440E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7256
4.3896 2.5800 2.2728 1.1442 1.1442 1.0786 0.9093 1.0060 1.0060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.37955322
-Hartree energ DENC = -2845.67548671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36943945
PAW double counting = 5721.50308625 -5660.04578035
entropy T*S EENTRO = 0.01581514
eigenvalues EBANDS = -563.58445513
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40267692 eV
energy without entropy = -90.41849206 energy(sigma->0) = -90.40794863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.2255561E-02 (-0.4810560E-04)
number of electron 50.0000095 magnetization
augmentation part 2.0389935 magnetization
Broyden mixing:
rms(total) = 0.41858E-02 rms(broyden)= 0.41842E-02
rms(prec ) = 0.61862E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7434
5.0643 2.6555 2.3252 1.0564 1.0564 1.3209 1.0827 1.0827 0.8948 0.8948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.37955322
-Hartree energ DENC = -2846.14826993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37959253
PAW double counting = 5724.88773013 -5663.43303861
entropy T*S EENTRO = 0.01577770
eigenvalues EBANDS = -563.12142871
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40493248 eV
energy without entropy = -90.42071018 energy(sigma->0) = -90.41019171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1079300E-02 (-0.5236189E-04)
number of electron 50.0000095 magnetization
augmentation part 2.0404324 magnetization
Broyden mixing:
rms(total) = 0.33832E-02 rms(broyden)= 0.33802E-02
rms(prec ) = 0.47881E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8130
5.6423 2.8975 2.6106 1.6526 1.1193 1.1193 1.0424 1.0424 0.8751 0.9705
0.9705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.37955322
-Hartree energ DENC = -2846.14727275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37139747
PAW double counting = 5721.43867644 -5659.98066286
entropy T*S EENTRO = 0.01576489
eigenvalues EBANDS = -563.11861939
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40601178 eV
energy without entropy = -90.42177667 energy(sigma->0) = -90.41126674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 726
total energy-change (2. order) :-0.9359174E-03 (-0.1744145E-04)
number of electron 50.0000095 magnetization
augmentation part 2.0407180 magnetization
Broyden mixing:
rms(total) = 0.20520E-02 rms(broyden)= 0.20513E-02
rms(prec ) = 0.26946E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8109
6.2856 2.9713 2.4908 1.9931 0.9739 0.9739 1.1168 1.1168 0.9972 0.9972
0.9651 0.8495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.37955322
-Hartree energ DENC = -2846.21214707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36960424
PAW double counting = 5722.27110716 -5660.81286110
entropy T*S EENTRO = 0.01577031
eigenvalues EBANDS = -563.05312566
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40694770 eV
energy without entropy = -90.42271801 energy(sigma->0) = -90.41220447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.2008202E-03 (-0.5165246E-05)
number of electron 50.0000095 magnetization
augmentation part 2.0407111 magnetization
Broyden mixing:
rms(total) = 0.13623E-02 rms(broyden)= 0.13618E-02
rms(prec ) = 0.18245E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8869
6.6704 3.4596 2.4894 2.2849 1.4917 1.1241 1.1241 1.0742 1.0742 0.9071
0.9071 0.9612 0.9612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.37955322
-Hartree energ DENC = -2846.15456969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36575909
PAW double counting = 5721.53488161 -5660.07605959
entropy T*S EENTRO = 0.01576980
eigenvalues EBANDS = -563.10763415
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40714852 eV
energy without entropy = -90.42291832 energy(sigma->0) = -90.41240512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 569
total energy-change (2. order) :-0.2488806E-03 (-0.4666482E-05)
number of electron 50.0000095 magnetization
augmentation part 2.0403125 magnetization
Broyden mixing:
rms(total) = 0.39951E-03 rms(broyden)= 0.39840E-03
rms(prec ) = 0.61300E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9232
7.3418 3.9560 2.6457 2.3119 1.6305 0.9646 0.9646 1.1143 1.1143 1.0626
1.0626 0.9920 0.8823 0.8823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.37955322
-Hartree energ DENC = -2846.17532326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36704549
PAW double counting = 5723.24336432 -5661.78506258
entropy T*S EENTRO = 0.01576680
eigenvalues EBANDS = -563.08789260
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40739740 eV
energy without entropy = -90.42316420 energy(sigma->0) = -90.41265300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5969721E-04 (-0.4966912E-06)
number of electron 50.0000095 magnetization
augmentation part 2.0402721 magnetization
Broyden mixing:
rms(total) = 0.38438E-03 rms(broyden)= 0.38431E-03
rms(prec ) = 0.51357E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9457
7.5145 4.2115 2.6414 2.3544 2.0038 0.9744 0.9744 1.1515 1.1515 1.1945
1.1945 1.0047 1.0047 0.9074 0.9017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.37955322
-Hartree energ DENC = -2846.16235947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36664948
PAW double counting = 5723.38569292 -5661.92744168
entropy T*S EENTRO = 0.01576510
eigenvalues EBANDS = -563.10046785
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40745710 eV
energy without entropy = -90.42322219 energy(sigma->0) = -90.41271213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 414
total energy-change (2. order) :-0.4498386E-04 (-0.5897071E-06)
number of electron 50.0000095 magnetization
augmentation part 2.0402760 magnetization
Broyden mixing:
rms(total) = 0.16021E-03 rms(broyden)= 0.16013E-03
rms(prec ) = 0.20771E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0137
7.7872 4.8078 2.7877 2.7877 2.0591 1.7981 0.9722 0.9722 1.1413 1.1413
1.1215 1.1215 0.9580 0.9580 0.9031 0.9031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.37955322
-Hartree energ DENC = -2846.15308715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36646244
PAW double counting = 5722.98228908 -5661.52409612
entropy T*S EENTRO = 0.01576364
eigenvalues EBANDS = -563.10953838
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40750208 eV
energy without entropy = -90.42326572 energy(sigma->0) = -90.41275663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1473501E-04 (-0.3318967E-06)
number of electron 50.0000095 magnetization
augmentation part 2.0403400 magnetization
Broyden mixing:
rms(total) = 0.15353E-03 rms(broyden)= 0.15340E-03
rms(prec ) = 0.19732E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9547
7.8147 4.8578 2.7962 2.7962 1.9954 1.8723 0.9768 0.9768 1.1580 1.1580
1.1206 1.1206 0.9743 0.9743 0.9026 0.9026 0.8316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.37955322
-Hartree energ DENC = -2846.14444227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36596845
PAW double counting = 5722.48690519 -5661.02865929
entropy T*S EENTRO = 0.01576273
eigenvalues EBANDS = -563.11775603
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40751681 eV
energy without entropy = -90.42327954 energy(sigma->0) = -90.41277106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1268877E-05 (-0.4523128E-07)
number of electron 50.0000095 magnetization
augmentation part 2.0403400 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.37955322
-Hartree energ DENC = -2846.14758874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36612323
PAW double counting = 5722.53712343 -5661.07891723
entropy T*S EENTRO = 0.01576269
eigenvalues EBANDS = -563.11472588
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40751808 eV
energy without entropy = -90.42328077 energy(sigma->0) = -90.41277231
--------------------------------------------------------------------------------------------------------
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 -79.6540 2 -79.6949 3 -79.6661 4 -79.6576 5 -93.1263
6 -93.0906 7 -92.9897 8 -92.8060 9 -39.6654 10 -39.6434
11 -39.6365 12 -39.6192 13 -39.6102 14 -39.6342 15 -39.7293
16 -39.7138 17 -39.8257 18 -43.8876
E-fermi : -5.7777 XC(G=0): -2.6520 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2055 2.00000
2 -24.0077 2.00000
3 -23.6601 2.00000
4 -23.3285 2.00000
5 -14.0600 2.00000
6 -13.4431 2.00000
7 -12.5942 2.00000
8 -11.5696 2.00000
9 -10.5458 2.00000
10 -9.7843 2.00000
11 -9.4419 2.00000
12 -9.3208 2.00000
13 -8.9836 2.00000
14 -8.6074 2.00000
15 -8.4610 2.00000
16 -8.2101 2.00000
17 -7.8752 2.00000
18 -7.6846 2.00000
19 -7.0988 2.00000
20 -6.9350 2.00000
21 -6.7303 2.00000
22 -6.5236 2.00000
23 -6.3432 2.00047
24 -6.1909 2.01284
25 -5.9413 1.98888
26 0.0003 0.00000
27 0.0250 0.00000
28 0.5589 0.00000
29 0.6367 0.00000
30 0.7202 0.00000
31 1.1450 0.00000
32 1.3757 0.00000
33 1.5120 0.00000
34 1.6258 0.00000
35 1.7145 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2060 2.00000
2 -24.0083 2.00000
3 -23.6606 2.00000
4 -23.3290 2.00000
5 -14.0602 2.00000
6 -13.4434 2.00000
7 -12.5947 2.00000
8 -11.5701 2.00000
9 -10.5454 2.00000
10 -9.7842 2.00000
11 -9.4439 2.00000
12 -9.3216 2.00000
13 -8.9836 2.00000
14 -8.6079 2.00000
15 -8.4608 2.00000
16 -8.2100 2.00000
17 -7.8763 2.00000
18 -7.6851 2.00000
19 -7.1013 2.00000
20 -6.9366 2.00000
21 -6.7311 2.00000
22 -6.5245 2.00000
23 -6.3453 2.00045
24 -6.1868 2.01377
25 -5.9452 1.99802
26 0.0300 0.00000
27 0.1334 0.00000
28 0.5583 0.00000
29 0.6712 0.00000
30 0.7685 0.00000
31 0.9441 0.00000
32 1.2799 0.00000
33 1.4492 0.00000
34 1.6640 0.00000
35 1.6956 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2060 2.00000
2 -24.0083 2.00000
3 -23.6605 2.00000
4 -23.3290 2.00000
5 -14.0597 2.00000
6 -13.4431 2.00000
7 -12.5964 2.00000
8 -11.5704 2.00000
9 -10.5432 2.00000
10 -9.7843 2.00000
11 -9.4419 2.00000
12 -9.3238 2.00000
13 -8.9832 2.00000
14 -8.6067 2.00000
15 -8.4655 2.00000
16 -8.2120 2.00000
17 -7.8783 2.00000
18 -7.6844 2.00000
19 -7.0979 2.00000
20 -6.9367 2.00000
21 -6.7278 2.00000
22 -6.5282 2.00000
23 -6.3411 2.00050
24 -6.1914 2.01273
25 -5.9355 1.97433
26 -0.0137 0.00000
27 0.0602 0.00000
28 0.5062 0.00000
29 0.6631 0.00000
30 0.9461 0.00000
31 0.9857 0.00000
32 1.1259 0.00000
33 1.5071 0.00000
34 1.5709 0.00000
35 1.7054 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2060 2.00000
2 -24.0083 2.00000
3 -23.6606 2.00000
4 -23.3289 2.00000
5 -14.0603 2.00000
6 -13.4432 2.00000
7 -12.5947 2.00000
8 -11.5704 2.00000
9 -10.5456 2.00000
10 -9.7850 2.00000
11 -9.4435 2.00000
12 -9.3211 2.00000
13 -8.9832 2.00000
14 -8.6070 2.00000
15 -8.4614 2.00000
16 -8.2110 2.00000
17 -7.8762 2.00000
18 -7.6854 2.00000
19 -7.1008 2.00000
20 -6.9335 2.00000
21 -6.7305 2.00000
22 -6.5249 2.00000
23 -6.3451 2.00045
24 -6.1918 2.01265
25 -5.9424 1.99163
26 0.0367 0.00000
27 0.1336 0.00000
28 0.4778 0.00000
29 0.6966 0.00000
30 0.7601 0.00000
31 1.0163 0.00000
32 1.2381 0.00000
33 1.4342 0.00000
34 1.5916 0.00000
35 1.7206 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2061 2.00000
2 -24.0083 2.00000
3 -23.6606 2.00000
4 -23.3289 2.00000
5 -14.0597 2.00000
6 -13.4431 2.00000
7 -12.5965 2.00000
8 -11.5701 2.00000
9 -10.5424 2.00000
10 -9.7838 2.00000
11 -9.4435 2.00000
12 -9.3241 2.00000
13 -8.9827 2.00000
14 -8.6065 2.00000
15 -8.4649 2.00000
16 -8.2112 2.00000
17 -7.8788 2.00000
18 -7.6843 2.00000
19 -7.0998 2.00000
20 -6.9374 2.00000
21 -6.7277 2.00000
22 -6.5284 2.00000
23 -6.3425 2.00048
24 -6.1863 2.01388
25 -5.9388 1.98284
26 0.0132 0.00000
27 0.1330 0.00000
28 0.5859 0.00000
29 0.7081 0.00000
30 0.8399 0.00000
31 1.0304 0.00000
32 1.1991 0.00000
33 1.3069 0.00000
34 1.5441 0.00000
35 1.5712 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2059 2.00000
2 -24.0082 2.00000
3 -23.6606 2.00000
4 -23.3291 2.00000
5 -14.0598 2.00000
6 -13.4429 2.00000
7 -12.5966 2.00000
8 -11.5705 2.00000
9 -10.5426 2.00000
10 -9.7847 2.00000
11 -9.4430 2.00000
12 -9.3237 2.00000
13 -8.9823 2.00000
14 -8.6057 2.00000
15 -8.4656 2.00000
16 -8.2122 2.00000
17 -7.8787 2.00000
18 -7.6848 2.00000
19 -7.0990 2.00000
20 -6.9345 2.00000
21 -6.7272 2.00000
22 -6.5288 2.00000
23 -6.3422 2.00049
24 -6.1914 2.01274
25 -5.9354 1.97396
26 0.0565 0.00000
27 0.1083 0.00000
28 0.4918 0.00000
29 0.7017 0.00000
30 0.8253 0.00000
31 1.0298 0.00000
32 1.1637 0.00000
33 1.3692 0.00000
34 1.5022 0.00000
35 1.7327 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2059 2.00000
2 -24.0083 2.00000
3 -23.6605 2.00000
4 -23.3290 2.00000
5 -14.0603 2.00000
6 -13.4432 2.00000
7 -12.5949 2.00000
8 -11.5702 2.00000
9 -10.5448 2.00000
10 -9.7845 2.00000
11 -9.4450 2.00000
12 -9.3214 2.00000
13 -8.9827 2.00000
14 -8.6068 2.00000
15 -8.4609 2.00000
16 -8.2104 2.00000
17 -7.8768 2.00000
18 -7.6853 2.00000
19 -7.1026 2.00000
20 -6.9344 2.00000
21 -6.7301 2.00000
22 -6.5253 2.00000
23 -6.3464 2.00044
24 -6.1867 2.01380
25 -5.9454 1.99853
26 0.0449 0.00000
27 0.2259 0.00000
28 0.6042 0.00000
29 0.6718 0.00000
30 0.8311 0.00000
31 0.9712 0.00000
32 1.1994 0.00000
33 1.3001 0.00000
34 1.4431 0.00000
35 1.5978 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2056 2.00000
2 -24.0079 2.00000
3 -23.6601 2.00000
4 -23.3286 2.00000
5 -14.0596 2.00000
6 -13.4427 2.00000
7 -12.5963 2.00000
8 -11.5700 2.00000
9 -10.5417 2.00000
10 -9.7839 2.00000
11 -9.4443 2.00000
12 -9.3237 2.00000
13 -8.9813 2.00000
14 -8.6051 2.00000
15 -8.4645 2.00000
16 -8.2113 2.00000
17 -7.8789 2.00000
18 -7.6840 2.00000
19 -7.1004 2.00000
20 -6.9347 2.00000
21 -6.7264 2.00000
22 -6.5288 2.00000
23 -6.3430 2.00048
24 -6.1857 2.01402
25 -5.9383 1.98160
26 0.0677 0.00000
27 0.1797 0.00000
28 0.5808 0.00000
29 0.6384 0.00000
30 0.9370 0.00000
31 1.1062 0.00000
32 1.1756 0.00000
33 1.3128 0.00000
34 1.5076 0.00000
35 1.5796 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 20.556 0.059 0.028 -0.006 -0.075 -0.035 0.007
-0.047 0.059 -10.244 0.010 -0.036 12.653 -0.014 0.048
-0.022 0.028 0.010 -10.244 0.059 -0.014 12.653 -0.079
0.005 -0.006 -0.036 0.059 -10.339 0.048 -0.079 12.780
0.059 -0.075 12.653 -0.014 0.048 -15.549 0.019 -0.065
0.027 -0.035 -0.014 12.653 -0.079 0.019 -15.548 0.107
-0.006 0.007 0.048 -0.079 12.780 -0.065 0.107 -15.719
total augmentation occupancy for first ion, spin component: 1
3.007 0.571 0.163 0.074 -0.015 0.066 0.030 -0.006
0.571 0.140 0.152 0.070 -0.015 0.030 0.014 -0.003
0.163 0.152 2.271 -0.020 0.071 0.282 -0.014 0.050
0.074 0.070 -0.020 2.285 -0.119 -0.014 0.284 -0.082
-0.015 -0.015 0.071 -0.119 2.457 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 0.94462 1000.21576 -124.78289 -60.16420 -28.37189 -578.37262
Hartree 737.16033 1414.24460 694.75459 -60.81078 -14.16741 -423.84828
E(xc) -204.15263 -203.42284 -204.43086 0.07966 0.00029 -0.28014
Local -1316.15140 -2965.40123 -1166.99164 129.26580 41.19979 991.86469
n-local 17.34621 16.56317 15.81991 0.47678 -0.60882 -0.16083
augment 7.07060 6.34469 8.30387 -0.64582 0.14256 0.35626
Kinetic 746.99435 720.73793 766.88989 -8.30250 1.51216 10.15205
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2548659 -3.1848601 -2.9040973 -0.1010378 -0.2933222 -0.2888649
in kB -5.2148724 -5.1027107 -4.6528789 -0.1618805 -0.4699541 -0.4628128
external PRESSURE = -4.9901540 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 0.629E+02 0.337E+02 -.205E+03 -.717E+02 -.187E+01 0.191E+02 0.890E+01 0.838E-04 -.459E-03 0.188E-03
-.595E+02 -.436E+02 0.134E+03 0.547E+02 0.394E+02 -.148E+03 0.479E+01 0.420E+01 0.141E+02 0.348E-03 0.207E-03 0.304E-03
0.130E+02 0.477E+02 -.126E+03 0.103E+01 -.483E+02 0.134E+03 -.140E+02 0.617E+00 -.746E+01 -.126E-03 -.298E-03 0.261E-03
0.110E+03 -.154E+03 0.265E+02 -.141E+03 0.156E+03 -.469E+02 0.317E+02 -.163E+01 0.204E+02 -.203E-03 0.637E-03 0.171E-03
0.118E+03 0.131E+03 -.195E+01 -.120E+03 -.134E+03 0.164E+01 0.271E+01 0.216E+01 0.336E+00 -.264E-03 -.413E-03 0.107E-03
-.163E+03 0.638E+02 0.181E+02 0.166E+03 -.647E+02 -.176E+02 -.353E+01 0.884E+00 -.493E+00 0.416E-03 -.519E-03 0.270E-03
0.787E+02 -.252E+02 -.148E+03 -.803E+02 0.267E+02 0.151E+03 0.155E+01 -.159E+01 -.287E+01 -.168E-03 0.463E-03 0.101E-03
-.204E+02 -.144E+03 0.443E+02 0.198E+02 0.148E+03 -.446E+02 0.669E+00 -.336E+01 0.234E+00 -.743E-04 0.813E-03 0.651E-04
0.120E+02 0.425E+02 -.252E+02 -.122E+02 -.451E+02 0.270E+02 0.191E+00 0.263E+01 -.176E+01 -.415E-04 -.781E-04 0.328E-04
0.443E+02 0.123E+02 0.283E+02 -.467E+02 -.121E+02 -.303E+02 0.243E+01 -.237E+00 0.199E+01 -.477E-04 -.523E-04 0.351E-04
-.337E+02 0.268E+02 0.332E+02 0.353E+02 -.284E+02 -.354E+02 -.157E+01 0.161E+01 0.230E+01 0.552E-04 -.882E-04 -.141E-04
-.419E+02 0.135E+01 -.317E+02 0.437E+02 -.850E+00 0.343E+02 -.177E+01 -.512E+00 -.254E+01 0.673E-04 -.341E-04 0.586E-04
0.479E+02 0.324E+01 -.208E+02 -.510E+02 -.376E+01 0.214E+02 0.311E+01 0.500E+00 -.501E+00 -.461E-04 0.354E-05 0.321E-04
-.129E+02 -.121E+02 -.467E+02 0.145E+02 0.127E+02 0.493E+02 -.161E+01 -.614E+00 -.264E+01 0.108E-04 0.411E-04 0.610E-04
0.300E+02 -.233E+02 0.232E+02 -.331E+02 0.240E+02 -.239E+02 0.305E+01 -.669E+00 0.598E+00 0.211E-05 0.105E-03 0.719E-05
-.245E+02 -.266E+02 0.290E+02 0.264E+02 0.280E+02 -.311E+02 -.187E+01 -.136E+01 0.211E+01 -.781E-05 0.955E-04 -.137E-04
-.217E+02 -.291E+02 -.242E+02 0.225E+02 0.301E+02 0.269E+02 -.790E+00 -.106E+01 -.268E+01 -.217E-04 0.941E-04 0.240E-04
-.609E+02 -.729E+02 -.557E+01 0.670E+02 0.776E+02 0.543E+01 -.634E+01 -.501E+01 0.128E+00 -.172E-03 -.408E-04 0.268E-04
-----------------------------------------------------------------------------------------------
-.168E+02 -.157E+02 -.301E+02 -.995E-13 0.711E-13 0.870E-13 0.168E+02 0.157E+02 0.301E+02 -.190E-03 0.476E-03 0.172E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67830 2.40411 4.72416 -0.006504 0.024769 0.014003
5.51609 4.75161 3.68180 -0.012776 0.018394 -0.016307
3.32983 3.79738 6.58449 -0.022864 -0.023593 -0.012605
2.69327 6.43766 6.19329 0.268412 0.319395 -0.041225
3.28427 2.48835 5.59112 -0.014824 0.043709 0.031525
5.98431 3.31270 4.30822 -0.001514 0.014114 -0.010024
2.64757 5.15247 7.22491 -0.033626 -0.115304 0.076230
5.29703 6.37970 3.74339 0.103679 0.012883 -0.003984
3.19366 1.25400 6.41823 0.000373 0.020050 -0.008932
2.13136 2.60165 4.65232 0.024117 -0.004624 0.010170
6.71120 2.56756 3.25059 0.016384 -0.020388 0.013960
6.82676 3.55844 5.51456 -0.004262 -0.012961 -0.014143
1.20063 4.90744 7.45952 0.014716 -0.023639 0.020991
3.41071 5.45027 8.46878 -0.022009 0.004535 0.012438
3.87481 6.70139 3.45616 -0.024498 0.014916 -0.032883
6.18637 7.02830 2.73865 0.001367 0.009159 -0.010778
5.65962 6.90743 5.10220 -0.042403 -0.022786 -0.018983
3.47509 7.02473 6.19818 -0.243768 -0.258630 -0.009451
-----------------------------------------------------------------------------------
total drift: -0.005720 -0.003114 0.014644
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4075180832 eV
energy without entropy= -90.4232807708 energy(sigma->0) = -90.41277231
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 4.213
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 1.937
7 0.674 0.962 0.302 1.938
8 0.687 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 0.153 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 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.151 0.006 0.000 0.157
--------------------------------------------------
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): 160.635
User time (sec): 159.356
System time (sec): 1.280
Elapsed time (sec): 160.776
Maximum memory used (kb): 893476.
Average memory used (kb): N/A
Minor page faults: 158950
Major page faults: 0
Voluntary context switches: 2749