iterations/neb0_image02_iter81_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 00:15:16
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 0.237 0.477- 5 1.64 6 1.65
2 0.541 0.476 0.375- 6 1.64 8 1.65
3 0.330 0.375 0.663- 5 1.64 7 1.64
4 0.280 0.635 0.599- 18 0.96 7 1.66
5 0.330 0.244 0.565- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.595 0.332 0.431- 11 1.49 12 1.49 2 1.64 1 1.65
7 0.266 0.517 0.715- 13 1.48 14 1.49 3 1.64 4 1.66
8 0.531 0.640 0.379- 15 1.48 16 1.49 17 1.50 2 1.65
9 0.324 0.122 0.650- 5 1.49
10 0.214 0.250 0.472- 5 1.49
11 0.666 0.260 0.322- 6 1.49
12 0.683 0.354 0.550- 6 1.49
13 0.121 0.496 0.737- 7 1.48
14 0.339 0.558 0.838- 7 1.49
15 0.390 0.680 0.357- 8 1.48
16 0.617 0.698 0.272- 8 1.49
17 0.577 0.691 0.512- 8 1.50
18 0.340 0.709 0.616- 4 0.96
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.468239550 0.236925210 0.477260900
0.540777900 0.475600080 0.374830990
0.330298040 0.375192460 0.663381710
0.280059780 0.634885030 0.599098870
0.329640510 0.243594420 0.565354050
0.594680280 0.331634890 0.431365610
0.265920550 0.517237130 0.714688780
0.530527330 0.639761190 0.379191550
0.323880810 0.121763560 0.650391920
0.213651220 0.250289860 0.472370690
0.665856760 0.260339050 0.321769390
0.682809230 0.354100740 0.549706610
0.121008470 0.495929950 0.737014000
0.338946100 0.558280910 0.837738990
0.389629130 0.679501810 0.356609900
0.617336570 0.697513830 0.272448590
0.577304840 0.690945770 0.512198330
0.339519040 0.709022090 0.615637100
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)
0.46823955 0.23692521 0.47726090
0.54077790 0.47560008 0.37483099
0.33029804 0.37519246 0.66338171
0.28005978 0.63488503 0.59909887
0.32964051 0.24359442 0.56535405
0.59468028 0.33163489 0.43136561
0.26592055 0.51723713 0.71468878
0.53052733 0.63976119 0.37919155
0.32388081 0.12176356 0.65039192
0.21365122 0.25028986 0.47237069
0.66585676 0.26033905 0.32176939
0.68280923 0.35410074 0.54970661
0.12100847 0.49592995 0.73701400
0.33894610 0.55828091 0.83773899
0.38962913 0.67950181 0.35660990
0.61733657 0.69751383 0.27244859
0.57730484 0.69094577 0.51219833
0.33951904 0.70902209 0.61563710
position of ions in cartesian coordinates (Angst):
4.68239550 2.36925210 4.77260900
5.40777900 4.75600080 3.74830990
3.30298040 3.75192460 6.63381710
2.80059780 6.34885030 5.99098870
3.29640510 2.43594420 5.65354050
5.94680280 3.31634890 4.31365610
2.65920550 5.17237130 7.14688780
5.30527330 6.39761190 3.79191550
3.23880810 1.21763560 6.50391920
2.13651220 2.50289860 4.72370690
6.65856760 2.60339050 3.21769390
6.82809230 3.54100740 5.49706610
1.21008470 4.95929950 7.37014000
3.38946100 5.58280910 8.37738990
3.89629130 6.79501810 3.56609900
6.17336570 6.97513830 2.72448590
5.77304840 6.90945770 5.12198330
3.39519040 7.09022090 6.15637100
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1337
Maximum index for augmentation-charges 4062 (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) : 0.3682144E+03 (-0.1429748E+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 = 908.95347605
-Hartree energ DENC = -2702.88780135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92893748
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00334564
eigenvalues EBANDS = -270.50169360
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.21439092 eV
energy without entropy = 368.21773656 energy(sigma->0) = 368.21550613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3635330E+03 (-0.3488029E+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 = 908.95347605
-Hartree energ DENC = -2702.88780135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92893748
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00494416
eigenvalues EBANDS = -634.04295705
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.68141727 eV
energy without entropy = 4.67647311 energy(sigma->0) = 4.67976922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1003883E+03 (-0.1000576E+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 = 908.95347605
-Hartree energ DENC = -2702.88780135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92893748
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01788510
eigenvalues EBANDS = -734.44419111
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.70687584 eV
energy without entropy = -95.72476095 energy(sigma->0) = -95.71283754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4481483E+01 (-0.4471071E+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 = 908.95347605
-Hartree energ DENC = -2702.88780135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92893748
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02408973
eigenvalues EBANDS = -738.93187916
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18835927 eV
energy without entropy = -100.21244900 energy(sigma->0) = -100.19638918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8704518E-01 (-0.8700110E-01)
number of electron 49.9999980 magnetization
augmentation part 2.6734636 magnetization
Broyden mixing:
rms(total) = 0.22241E+01 rms(broyden)= 0.22230E+01
rms(prec ) = 0.27347E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.95347605
-Hartree energ DENC = -2702.88780135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92893748
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02365989
eigenvalues EBANDS = -739.01849450
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27540445 eV
energy without entropy = -100.29906434 energy(sigma->0) = -100.28329108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8615924E+01 (-0.3099789E+01)
number of electron 49.9999987 magnetization
augmentation part 2.1120423 magnetization
Broyden mixing:
rms(total) = 0.11702E+01 rms(broyden)= 0.11698E+01
rms(prec ) = 0.13043E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1691
1.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.95347605
-Hartree energ DENC = -2805.98068626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.67534813
PAW double counting = 3106.49218644 -3044.90823048
entropy T*S EENTRO = 0.02001090
eigenvalues EBANDS = -632.54673617
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.65948020 eV
energy without entropy = -91.67949110 energy(sigma->0) = -91.66615050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8247534E+00 (-0.1828015E+00)
number of electron 49.9999987 magnetization
augmentation part 2.0240997 magnetization
Broyden mixing:
rms(total) = 0.48357E+00 rms(broyden)= 0.48350E+00
rms(prec ) = 0.59131E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2607
1.1405 1.3809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.95347605
-Hartree energ DENC = -2832.42724812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.77033004
PAW double counting = 4738.03773517 -4676.57091747
entropy T*S EENTRO = 0.01881184
eigenvalues EBANDS = -607.25206554
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83472685 eV
energy without entropy = -90.85353869 energy(sigma->0) = -90.84099746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3882048E+00 (-0.5607496E-01)
number of electron 49.9999986 magnetization
augmentation part 2.0472913 magnetization
Broyden mixing:
rms(total) = 0.16872E+00 rms(broyden)= 0.16871E+00
rms(prec ) = 0.23122E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4684
2.2029 1.1012 1.1012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.95347605
-Hartree energ DENC = -2847.54765773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.00581789
PAW double counting = 5447.13097173 -5385.66695165
entropy T*S EENTRO = 0.01793956
eigenvalues EBANDS = -592.97526913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44652207 eV
energy without entropy = -90.46446164 energy(sigma->0) = -90.45250193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9045672E-01 (-0.1391252E-01)
number of electron 49.9999985 magnetization
augmentation part 2.0507689 magnetization
Broyden mixing:
rms(total) = 0.43306E-01 rms(broyden)= 0.43283E-01
rms(prec ) = 0.87322E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5169
2.3738 1.1080 1.1080 1.4779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.95347605
-Hartree energ DENC = -2863.86283605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.04615246
PAW double counting = 5755.64801172 -5694.24037591
entropy T*S EENTRO = 0.01772626
eigenvalues EBANDS = -577.55337109
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35606536 eV
energy without entropy = -90.37379162 energy(sigma->0) = -90.36197411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.6446475E-02 (-0.4853326E-02)
number of electron 49.9999986 magnetization
augmentation part 2.0396817 magnetization
Broyden mixing:
rms(total) = 0.32510E-01 rms(broyden)= 0.32497E-01
rms(prec ) = 0.55366E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5453
2.2916 2.2916 0.9085 1.1174 1.1174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.95347605
-Hartree energ DENC = -2872.91828695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42211918
PAW double counting = 5790.55104405 -5729.15782375
entropy T*S EENTRO = 0.01728065
eigenvalues EBANDS = -568.85257931
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34961888 eV
energy without entropy = -90.36689953 energy(sigma->0) = -90.35537910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3690262E-02 (-0.7416065E-03)
number of electron 49.9999986 magnetization
augmentation part 2.0420179 magnetization
Broyden mixing:
rms(total) = 0.14574E-01 rms(broyden)= 0.14572E-01
rms(prec ) = 0.33293E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5525
2.6953 1.9402 1.0319 1.1799 1.2338 1.2338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.95347605
-Hartree energ DENC = -2874.04474722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37435505
PAW double counting = 5737.37398076 -5675.94736822
entropy T*S EENTRO = 0.01721137
eigenvalues EBANDS = -567.71536813
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35330915 eV
energy without entropy = -90.37052052 energy(sigma->0) = -90.35904627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.3452262E-02 (-0.7381413E-03)
number of electron 49.9999985 magnetization
augmentation part 2.0463979 magnetization
Broyden mixing:
rms(total) = 0.13362E-01 rms(broyden)= 0.13352E-01
rms(prec ) = 0.23714E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5284
2.6772 2.6069 0.9541 1.1394 1.1394 1.0910 1.0910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.95347605
-Hartree energ DENC = -2876.50626778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44397571
PAW double counting = 5735.29488636 -5673.85467421
entropy T*S EENTRO = 0.01724954
eigenvalues EBANDS = -565.34055827
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35676141 eV
energy without entropy = -90.37401095 energy(sigma->0) = -90.36251126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.2647935E-02 (-0.1525999E-03)
number of electron 49.9999985 magnetization
augmentation part 2.0453334 magnetization
Broyden mixing:
rms(total) = 0.79432E-02 rms(broyden)= 0.79421E-02
rms(prec ) = 0.15255E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6695
3.4257 2.5080 2.1492 0.9335 1.0925 1.0925 1.0773 1.0773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.95347605
-Hartree energ DENC = -2877.31626970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42593670
PAW double counting = 5715.76393766 -5654.32023879
entropy T*S EENTRO = 0.01710092
eigenvalues EBANDS = -564.51850339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35940934 eV
energy without entropy = -90.37651027 energy(sigma->0) = -90.36510965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3121696E-02 (-0.1417000E-03)
number of electron 49.9999985 magnetization
augmentation part 2.0438642 magnetization
Broyden mixing:
rms(total) = 0.57769E-02 rms(broyden)= 0.57739E-02
rms(prec ) = 0.92904E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7163
4.3835 2.4298 2.4298 1.1410 1.1410 1.0529 0.8801 0.9942 0.9942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.95347605
-Hartree energ DENC = -2878.86446325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46588531
PAW double counting = 5728.20559358 -5666.76265076
entropy T*S EENTRO = 0.01697082
eigenvalues EBANDS = -563.01249398
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36253104 eV
energy without entropy = -90.37950186 energy(sigma->0) = -90.36818798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2341988E-02 (-0.3919959E-04)
number of electron 49.9999985 magnetization
augmentation part 2.0428983 magnetization
Broyden mixing:
rms(total) = 0.44267E-02 rms(broyden)= 0.44255E-02
rms(prec ) = 0.65601E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7925
5.2856 2.6969 2.2766 1.5157 1.0660 1.0660 1.0894 1.0894 0.9194 0.9194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.95347605
-Hartree energ DENC = -2879.38751436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47884301
PAW double counting = 5732.77334214 -5671.33352400
entropy T*S EENTRO = 0.01698087
eigenvalues EBANDS = -562.50162793
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36487303 eV
energy without entropy = -90.38185389 energy(sigma->0) = -90.37053332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1441200E-02 (-0.6725651E-04)
number of electron 49.9999985 magnetization
augmentation part 2.0447407 magnetization
Broyden mixing:
rms(total) = 0.32623E-02 rms(broyden)= 0.32584E-02
rms(prec ) = 0.46014E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8922
5.9379 2.9902 2.6387 1.8577 1.0354 1.0354 1.1511 1.1511 1.2128 0.9019
0.9019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.95347605
-Hartree energ DENC = -2879.27889845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46168828
PAW double counting = 5726.05124385 -5664.60713480
entropy T*S EENTRO = 0.01700278
eigenvalues EBANDS = -562.59884314
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36631423 eV
energy without entropy = -90.38331701 energy(sigma->0) = -90.37198182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 789
total energy-change (2. order) :-0.8877573E-03 (-0.1692302E-04)
number of electron 49.9999985 magnetization
augmentation part 2.0447407 magnetization
Broyden mixing:
rms(total) = 0.19558E-02 rms(broyden)= 0.19553E-02
rms(prec ) = 0.24938E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8708
6.4685 3.0994 2.5176 2.0855 1.0306 1.0306 1.1376 1.1376 1.1528 0.9450
0.9450 0.8998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.95347605
-Hartree energ DENC = -2879.36390284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46257879
PAW double counting = 5728.79760439 -5667.35399183
entropy T*S EENTRO = 0.01695716
eigenvalues EBANDS = -562.51507489
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36720199 eV
energy without entropy = -90.38415914 energy(sigma->0) = -90.37285437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1561122E-03 (-0.4460704E-05)
number of electron 49.9999985 magnetization
augmentation part 2.0445079 magnetization
Broyden mixing:
rms(total) = 0.97586E-03 rms(broyden)= 0.97532E-03
rms(prec ) = 0.13241E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8978
6.6908 3.2583 2.4577 2.4577 1.5244 1.0297 1.0297 1.1406 1.1406 1.0719
1.0719 0.8989 0.8989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.95347605
-Hartree energ DENC = -2879.34155541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46129711
PAW double counting = 5728.93550620 -5667.49194817
entropy T*S EENTRO = 0.01695714
eigenvalues EBANDS = -562.53624221
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36735810 eV
energy without entropy = -90.38431524 energy(sigma->0) = -90.37301048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 535
total energy-change (2. order) :-0.1902392E-03 (-0.3200039E-05)
number of electron 49.9999985 magnetization
augmentation part 2.0442272 magnetization
Broyden mixing:
rms(total) = 0.37319E-03 rms(broyden)= 0.37238E-03
rms(prec ) = 0.56348E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9431
7.3669 4.0959 2.6596 2.2851 1.7176 1.0246 1.0246 1.1158 1.1158 1.0712
1.0712 0.9548 0.8498 0.8498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.95347605
-Hartree energ DENC = -2879.34082212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46154758
PAW double counting = 5730.07979204 -5668.63647991
entropy T*S EENTRO = 0.01694592
eigenvalues EBANDS = -562.53715908
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36754834 eV
energy without entropy = -90.38449426 energy(sigma->0) = -90.37319698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4129906E-04 (-0.3813346E-06)
number of electron 49.9999985 magnetization
augmentation part 2.0441707 magnetization
Broyden mixing:
rms(total) = 0.47002E-03 rms(broyden)= 0.46994E-03
rms(prec ) = 0.60731E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9584
7.5154 4.1258 2.6171 2.1631 2.1631 1.2397 1.2397 1.0563 1.0563 1.2024
1.2024 0.9986 0.9427 0.9427 0.9106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.95347605
-Hartree energ DENC = -2879.34076071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46171668
PAW double counting = 5730.33116547 -5668.88796855
entropy T*S EENTRO = 0.01694665
eigenvalues EBANDS = -562.53731641
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36758964 eV
energy without entropy = -90.38453629 energy(sigma->0) = -90.37323852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.4633419E-04 (-0.6115624E-06)
number of electron 49.9999985 magnetization
augmentation part 2.0441482 magnetization
Broyden mixing:
rms(total) = 0.31469E-03 rms(broyden)= 0.31459E-03
rms(prec ) = 0.40609E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9957
7.7802 4.6374 2.7443 2.7443 2.1593 1.6607 1.0404 1.0404 1.1439 1.1439
1.1035 1.1035 0.9238 0.9238 0.8911 0.8911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.95347605
-Hartree energ DENC = -2879.33589422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46178404
PAW double counting = 5729.66839525 -5668.22529302
entropy T*S EENTRO = 0.01695362
eigenvalues EBANDS = -562.54220888
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36763597 eV
energy without entropy = -90.38458959 energy(sigma->0) = -90.37328718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1248544E-04 (-0.3980469E-06)
number of electron 49.9999985 magnetization
augmentation part 2.0442396 magnetization
Broyden mixing:
rms(total) = 0.22394E-03 rms(broyden)= 0.22380E-03
rms(prec ) = 0.28014E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9456
7.8004 4.7213 2.8061 2.8061 2.1501 1.8194 1.0768 1.0768 1.0696 1.0696
1.0962 1.0962 0.9602 0.9602 0.9015 0.9015 0.7641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.95347605
-Hartree energ DENC = -2879.31926648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46087405
PAW double counting = 5729.20776488 -5667.76446139
entropy T*S EENTRO = 0.01695345
eigenvalues EBANDS = -562.55814022
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36764846 eV
energy without entropy = -90.38460191 energy(sigma->0) = -90.37329961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1516350E-05 (-0.1330546E-06)
number of electron 49.9999985 magnetization
augmentation part 2.0442396 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.95347605
-Hartree energ DENC = -2879.31848408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46078679
PAW double counting = 5729.19484492 -5667.75152575
entropy T*S EENTRO = 0.01695120
eigenvalues EBANDS = -562.55885029
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36764997 eV
energy without entropy = -90.38460117 energy(sigma->0) = -90.37330037
--------------------------------------------------------------------------------------------------------
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 -79.6391 2 -79.6377 3 -79.6866 4 -79.6725 5 -93.1161
6 -93.0730 7 -93.0190 8 -92.6965 9 -39.6764 10 -39.6403
11 -39.6166 12 -39.5795 13 -39.5991 14 -39.7010 15 -39.6197
16 -39.6077 17 -39.7210 18 -44.0920
E-fermi : -5.7439 XC(G=0): -2.6460 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2523 2.00000
2 -24.0129 2.00000
3 -23.6565 2.00000
4 -23.3277 2.00000
5 -14.0519 2.00000
6 -13.4323 2.00000
7 -12.5705 2.00000
8 -11.5517 2.00000
9 -10.4930 2.00000
10 -9.8621 2.00000
11 -9.4401 2.00000
12 -9.3422 2.00000
13 -8.9381 2.00000
14 -8.5972 2.00000
15 -8.5044 2.00000
16 -8.2017 2.00000
17 -7.8319 2.00000
18 -7.5934 2.00000
19 -7.1081 2.00000
20 -6.9059 2.00000
21 -6.8182 2.00000
22 -6.4330 2.00001
23 -6.2990 2.00062
24 -6.1391 2.01727
25 -5.9051 1.98310
26 -0.0048 0.00000
27 0.0802 0.00000
28 0.5945 0.00000
29 0.6346 0.00000
30 0.7161 0.00000
31 1.1847 0.00000
32 1.3741 0.00000
33 1.5371 0.00000
34 1.5847 0.00000
35 1.7812 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2529 2.00000
2 -24.0133 2.00000
3 -23.6569 2.00000
4 -23.3283 2.00000
5 -14.0521 2.00000
6 -13.4326 2.00000
7 -12.5710 2.00000
8 -11.5523 2.00000
9 -10.4925 2.00000
10 -9.8625 2.00000
11 -9.4417 2.00000
12 -9.3433 2.00000
13 -8.9380 2.00000
14 -8.5977 2.00000
15 -8.5040 2.00000
16 -8.2018 2.00000
17 -7.8329 2.00000
18 -7.5938 2.00000
19 -7.1104 2.00000
20 -6.9073 2.00000
21 -6.8195 2.00000
22 -6.4344 2.00001
23 -6.3005 2.00060
24 -6.1345 2.01856
25 -5.9095 1.99365
26 0.0594 0.00000
27 0.1686 0.00000
28 0.5268 0.00000
29 0.6948 0.00000
30 0.7525 0.00000
31 0.9564 0.00000
32 1.3087 0.00000
33 1.4715 0.00000
34 1.6433 0.00000
35 1.7659 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2529 2.00000
2 -24.0134 2.00000
3 -23.6569 2.00000
4 -23.3283 2.00000
5 -14.0515 2.00000
6 -13.4323 2.00000
7 -12.5730 2.00000
8 -11.5525 2.00000
9 -10.4896 2.00000
10 -9.8618 2.00000
11 -9.4399 2.00000
12 -9.3472 2.00000
13 -8.9375 2.00000
14 -8.5973 2.00000
15 -8.5084 2.00000
16 -8.2033 2.00000
17 -7.8344 2.00000
18 -7.5927 2.00000
19 -7.1087 2.00000
20 -6.9045 2.00000
21 -6.8152 2.00000
22 -6.4388 2.00001
23 -6.2981 2.00064
24 -6.1393 2.01723
25 -5.8995 1.96828
26 -0.0106 0.00000
27 0.1181 0.00000
28 0.5108 0.00000
29 0.6442 0.00000
30 0.9845 0.00000
31 1.0041 0.00000
32 1.1138 0.00000
33 1.5541 0.00000
34 1.5994 0.00000
35 1.6721 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2529 2.00000
2 -24.0134 2.00000
3 -23.6568 2.00000
4 -23.3282 2.00000
5 -14.0522 2.00000
6 -13.4324 2.00000
7 -12.5710 2.00000
8 -11.5525 2.00000
9 -10.4929 2.00000
10 -9.8629 2.00000
11 -9.4416 2.00000
12 -9.3421 2.00000
13 -8.9381 2.00000
14 -8.5972 2.00000
15 -8.5047 2.00000
16 -8.2021 2.00000
17 -7.8331 2.00000
18 -7.5943 2.00000
19 -7.1105 2.00000
20 -6.9038 2.00000
21 -6.8193 2.00000
22 -6.4346 2.00001
23 -6.2997 2.00061
24 -6.1397 2.01711
25 -5.9064 1.98636
26 0.0680 0.00000
27 0.1561 0.00000
28 0.5074 0.00000
29 0.6843 0.00000
30 0.7204 0.00000
31 1.0675 0.00000
32 1.2515 0.00000
33 1.4863 0.00000
34 1.6325 0.00000
35 1.6930 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2528 2.00000
2 -24.0134 2.00000
3 -23.6569 2.00000
4 -23.3282 2.00000
5 -14.0515 2.00000
6 -13.4323 2.00000
7 -12.5731 2.00000
8 -11.5523 2.00000
9 -10.4888 2.00000
10 -9.8617 2.00000
11 -9.4410 2.00000
12 -9.3478 2.00000
13 -8.9369 2.00000
14 -8.5971 2.00000
15 -8.5076 2.00000
16 -8.2028 2.00000
17 -7.8348 2.00000
18 -7.5924 2.00000
19 -7.1099 2.00000
20 -6.9055 2.00000
21 -6.8155 2.00000
22 -6.4393 2.00001
23 -6.2991 2.00062
24 -6.1337 2.01881
25 -5.9034 1.97863
26 0.0275 0.00000
27 0.1904 0.00000
28 0.5783 0.00000
29 0.6661 0.00000
30 0.8353 0.00000
31 1.0744 0.00000
32 1.1889 0.00000
33 1.3320 0.00000
34 1.5210 0.00000
35 1.6167 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2527 2.00000
2 -24.0133 2.00000
3 -23.6568 2.00000
4 -23.3284 2.00000
5 -14.0515 2.00000
6 -13.4322 2.00000
7 -12.5731 2.00000
8 -11.5527 2.00000
9 -10.4892 2.00000
10 -9.8623 2.00000
11 -9.4409 2.00000
12 -9.3466 2.00000
13 -8.9370 2.00000
14 -8.5966 2.00000
15 -8.5083 2.00000
16 -8.2031 2.00000
17 -7.8349 2.00000
18 -7.5928 2.00000
19 -7.1100 2.00000
20 -6.9020 2.00000
21 -6.8153 2.00000
22 -6.4398 2.00001
23 -6.2985 2.00063
24 -6.1390 2.01729
25 -5.8997 1.96884
26 0.0553 0.00000
27 0.1709 0.00000
28 0.4885 0.00000
29 0.6894 0.00000
30 0.8302 0.00000
31 1.0393 0.00000
32 1.2026 0.00000
33 1.4295 0.00000
34 1.5279 0.00000
35 1.6901 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2529 2.00000
2 -24.0133 2.00000
3 -23.6568 2.00000
4 -23.3283 2.00000
5 -14.0522 2.00000
6 -13.4325 2.00000
7 -12.5711 2.00000
8 -11.5524 2.00000
9 -10.4919 2.00000
10 -9.8628 2.00000
11 -9.4426 2.00000
12 -9.3426 2.00000
13 -8.9376 2.00000
14 -8.5971 2.00000
15 -8.5038 2.00000
16 -8.2017 2.00000
17 -7.8337 2.00000
18 -7.5941 2.00000
19 -7.1121 2.00000
20 -6.9047 2.00000
21 -6.8195 2.00000
22 -6.4353 2.00001
23 -6.3006 2.00060
24 -6.1342 2.01865
25 -5.9099 1.99460
26 0.0824 0.00000
27 0.2516 0.00000
28 0.5831 0.00000
29 0.6550 0.00000
30 0.8387 0.00000
31 0.9711 0.00000
32 1.2191 0.00000
33 1.3403 0.00000
34 1.4842 0.00000
35 1.6763 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2525 2.00000
2 -24.0128 2.00000
3 -23.6564 2.00000
4 -23.3279 2.00000
5 -14.0513 2.00000
6 -13.4320 2.00000
7 -12.5729 2.00000
8 -11.5521 2.00000
9 -10.4881 2.00000
10 -9.8619 2.00000
11 -9.4416 2.00000
12 -9.3469 2.00000
13 -8.9361 2.00000
14 -8.5961 2.00000
15 -8.5070 2.00000
16 -8.2023 2.00000
17 -7.8351 2.00000
18 -7.5920 2.00000
19 -7.1111 2.00000
20 -6.9026 2.00000
21 -6.8148 2.00000
22 -6.4400 2.00001
23 -6.2987 2.00063
24 -6.1330 2.01899
25 -5.9030 1.97761
26 0.0799 0.00000
27 0.2343 0.00000
28 0.5768 0.00000
29 0.6074 0.00000
30 0.9368 0.00000
31 1.1290 0.00000
32 1.1853 0.00000
33 1.3328 0.00000
34 1.4938 0.00000
35 1.6446 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
13.670 -16.750 -0.047 -0.020 0.006 0.060 0.025 -0.008
-16.750 20.552 0.060 0.026 -0.008 -0.076 -0.033 0.010
-0.047 0.060 -10.243 0.013 -0.037 12.652 -0.017 0.050
-0.020 0.026 0.013 -10.243 0.062 -0.017 12.652 -0.082
0.006 -0.008 -0.037 0.062 -10.331 0.050 -0.082 12.770
0.060 -0.076 12.652 -0.017 0.050 -15.547 0.023 -0.067
0.025 -0.033 -0.017 12.652 -0.082 0.023 -15.546 0.111
-0.008 0.010 0.050 -0.082 12.770 -0.067 0.111 -15.705
total augmentation occupancy for first ion, spin component: 1
3.007 0.571 0.166 0.070 -0.021 0.067 0.028 -0.009
0.571 0.140 0.154 0.066 -0.020 0.031 0.013 -0.004
0.166 0.154 2.275 -0.025 0.074 0.285 -0.017 0.051
0.070 0.066 -0.025 2.287 -0.121 -0.017 0.287 -0.085
-0.021 -0.020 0.074 -0.121 2.449 0.051 -0.085 0.406
0.067 0.031 0.285 -0.017 0.051 0.040 -0.005 0.015
0.028 0.013 -0.017 0.287 -0.085 -0.005 0.042 -0.024
-0.009 -0.004 0.051 -0.085 0.406 0.015 -0.024 0.075
------------------------ 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 -31.34114 1071.02003 -130.72754 -50.50499 -47.25080 -589.68655
Hartree 730.48941 1462.50539 686.34142 -58.41423 -33.41457 -435.09855
E(xc) -204.37846 -203.42485 -204.48375 0.11043 0.01371 -0.26103
Local -1284.56261 -3077.97993 -1151.43818 118.28049 82.01951 1016.77440
n-local 17.19551 16.45172 15.66950 0.34759 -0.45855 -0.23785
augment 7.54001 6.01399 8.23660 -0.67904 -0.03802 0.22763
Kinetic 754.97098 715.03588 766.03602 -8.93285 -0.95880 8.00801
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5532377 -2.8447089 -2.8328721 0.2074011 -0.0875294 -0.2739366
in kB -4.0907395 -4.5577281 -4.5387635 0.3322934 -0.1402375 -0.4388950
external PRESSURE = -4.3957437 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
-----------------------------------------------------------------------------------------------
-.378E+02 0.189E+03 0.604E+02 0.403E+02 -.209E+03 -.686E+02 -.257E+01 0.194E+02 0.829E+01 -.772E-04 -.274E-03 0.346E-03
-.494E+02 -.419E+02 0.135E+03 0.406E+02 0.378E+02 -.147E+03 0.881E+01 0.406E+01 0.124E+02 0.513E-03 0.330E-03 0.228E-03
0.197E+02 0.535E+02 -.140E+03 -.710E+01 -.555E+02 0.150E+03 -.125E+02 0.201E+01 -.949E+01 -.399E-03 -.295E-03 0.101E-03
0.104E+03 -.141E+03 0.429E+02 -.127E+03 0.133E+03 -.722E+02 0.227E+02 0.777E+01 0.294E+02 -.394E-03 0.449E-03 0.197E-04
0.114E+03 0.135E+03 -.618E+01 -.117E+03 -.138E+03 0.585E+01 0.279E+01 0.219E+01 0.321E+00 -.582E-03 -.523E-03 0.177E-03
-.165E+03 0.619E+02 0.266E+02 0.169E+03 -.627E+02 -.260E+02 -.355E+01 0.733E+00 -.548E+00 0.864E-03 -.687E-03 0.273E-03
0.839E+02 -.387E+02 -.148E+03 -.857E+02 0.402E+02 0.151E+03 0.180E+01 -.158E+01 -.292E+01 -.271E-03 0.718E-03 -.956E-04
-.321E+02 -.145E+03 0.472E+02 0.315E+02 0.148E+03 -.475E+02 0.687E+00 -.351E+01 0.245E+00 -.705E-04 0.122E-02 0.712E-04
0.109E+02 0.424E+02 -.265E+02 -.110E+02 -.450E+02 0.284E+02 0.124E+00 0.259E+01 -.182E+01 -.558E-04 -.587E-04 0.104E-05
0.447E+02 0.141E+02 0.277E+02 -.472E+02 -.139E+02 -.297E+02 0.246E+01 -.140E+00 0.199E+01 -.319E-04 -.552E-04 0.644E-04
-.332E+02 0.256E+02 0.346E+02 0.347E+02 -.271E+02 -.369E+02 -.152E+01 0.152E+01 0.235E+01 0.692E-04 -.795E-04 -.263E-05
-.431E+02 0.169E+01 -.306E+02 0.450E+02 -.120E+01 0.330E+02 -.184E+01 -.458E+00 -.249E+01 0.818E-04 -.382E-04 0.343E-04
0.487E+02 0.966E+00 -.205E+02 -.519E+02 -.142E+01 0.210E+02 0.314E+01 0.448E+00 -.476E+00 -.158E-04 0.194E-04 0.146E-04
-.118E+02 -.156E+02 -.468E+02 0.133E+02 0.165E+02 0.494E+02 -.154E+01 -.851E+00 -.262E+01 -.218E-04 0.502E-04 0.363E-04
0.282E+02 -.258E+02 0.241E+02 -.314E+02 0.267E+02 -.246E+02 0.307E+01 -.817E+00 0.456E+00 0.440E-04 0.954E-04 0.329E-04
-.247E+02 -.251E+02 0.307E+02 0.265E+02 0.263E+02 -.329E+02 -.180E+01 -.120E+01 0.222E+01 -.230E-04 0.852E-04 0.155E-04
-.249E+02 -.287E+02 -.244E+02 0.258E+02 0.297E+02 0.271E+02 -.984E+00 -.102E+01 -.266E+01 -.363E-04 0.797E-04 -.263E-04
-.459E+02 -.873E+02 -.191E+02 0.513E+02 0.941E+02 0.204E+02 -.515E+01 -.663E+01 -.124E+01 -.283E-03 -.258E-03 -.611E-04
-----------------------------------------------------------------------------------------------
-.141E+02 -.246E+02 -.334E+02 -.711E-14 -.995E-13 -.284E-13 0.141E+02 0.245E+02 0.333E+02 -.689E-03 0.783E-03 0.123E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68240 2.36925 4.77261 -0.025416 0.020197 0.007971
5.40778 4.75600 3.74831 0.055439 -0.092044 -0.024650
3.30298 3.75192 6.63382 0.069695 -0.000580 0.008552
2.80060 6.34885 5.99099 -0.216859 -0.203669 0.054162
3.29641 2.43594 5.65354 0.002885 0.002082 -0.005903
5.94680 3.31635 4.31366 0.026310 0.008168 0.010673
2.65921 5.17237 7.14689 -0.030994 0.009348 -0.027154
5.30527 6.39761 3.79192 0.099171 0.010872 -0.029881
3.23881 1.21764 6.50392 0.016697 -0.016301 0.000311
2.13651 2.50290 4.72371 -0.020870 0.001326 -0.020124
6.65857 2.60339 3.21769 -0.044703 0.024165 0.042034
6.82809 3.54101 5.49707 0.010751 0.025706 -0.035089
1.21008 4.95930 7.37014 -0.085248 -0.005540 0.046024
3.38946 5.58281 8.37739 -0.002445 -0.011308 0.027527
3.89629 6.79502 3.56610 -0.052415 0.073528 -0.072631
6.17337 6.97514 2.72449 0.028451 -0.007988 0.009169
5.77305 6.90946 5.12198 -0.025797 0.005589 -0.031770
3.39519 7.09022 6.15637 0.195349 0.156448 0.040780
-----------------------------------------------------------------------------------
total drift: 0.002790 -0.009588 -0.001605
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3676499720 eV
energy without entropy= -90.3846011686 energy(sigma->0) = -90.37330037
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.970 0.005 4.213
2 1.232 2.980 0.005 4.216
3 1.234 2.979 0.004 4.218
4 1.245 2.951 0.011 4.206
5 0.671 0.957 0.307 1.936
6 0.670 0.956 0.308 1.934
7 0.674 0.963 0.301 1.938
8 0.687 0.979 0.205 1.872
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.155 0.006 0.000 0.162
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.443
User time (sec): 161.591
System time (sec): 0.852
Elapsed time (sec): 162.801
Maximum memory used (kb): 889848.
Average memory used (kb): N/A
Minor page faults: 171472
Major page faults: 0
Voluntary context switches: 5740