iterations/neb0_image05_iter153_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 03:37:26
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 0.475 0.230 0.483- 6 1.65 5 1.66
2 0.534 0.492 0.470- 6 1.66 8 1.66
3 0.306 0.363 0.655- 5 1.64 7 1.65
4 0.253 0.583 0.514- 18 0.97 7 1.66
5 0.331 0.227 0.567- 10 1.50 9 1.50 3 1.64 1 1.66
6 0.596 0.339 0.457- 11 1.50 12 1.51 1 1.65 2 1.66
7 0.263 0.522 0.669- 13 1.50 14 1.50 3 1.65 4 1.66
8 0.542 0.655 0.436- 17 1.48 16 1.52 15 1.52 2 1.66
9 0.335 0.112 0.663- 5 1.50
10 0.223 0.207 0.465- 5 1.50
11 0.650 0.310 0.320- 6 1.50
12 0.701 0.319 0.562- 6 1.51
13 0.129 0.530 0.735- 7 1.50
14 0.370 0.587 0.751- 7 1.50
15 0.444 0.751 0.500- 8 1.52
16 0.516 0.660 0.287- 8 1.52
17 0.671 0.705 0.488- 8 1.48
18 0.271 0.679 0.510- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.474514840 0.229602500 0.483177880
0.533676470 0.491889820 0.469847610
0.305893250 0.363080280 0.655190770
0.253373860 0.583412450 0.514324080
0.330838300 0.227491910 0.567238030
0.595613330 0.338943470 0.456515780
0.263130090 0.521566150 0.668574070
0.542415030 0.654586250 0.436347680
0.334672670 0.112034090 0.663180850
0.223475430 0.206692810 0.464710610
0.650022280 0.310213430 0.319502610
0.700969190 0.318751270 0.562088300
0.128953000 0.530473790 0.734521640
0.370197690 0.587473600 0.751295030
0.443871680 0.751283050 0.499704040
0.516376750 0.660445250 0.287139130
0.671091960 0.705411930 0.487887240
0.271000210 0.679165860 0.509812750
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)
0.47451484 0.22960250 0.48317788
0.53367647 0.49188982 0.46984761
0.30589325 0.36308028 0.65519077
0.25337386 0.58341245 0.51432408
0.33083830 0.22749191 0.56723803
0.59561333 0.33894347 0.45651578
0.26313009 0.52156615 0.66857407
0.54241503 0.65458625 0.43634768
0.33467267 0.11203409 0.66318085
0.22347543 0.20669281 0.46471061
0.65002228 0.31021343 0.31950261
0.70096919 0.31875127 0.56208830
0.12895300 0.53047379 0.73452164
0.37019769 0.58747360 0.75129503
0.44387168 0.75128305 0.49970404
0.51637675 0.66044525 0.28713913
0.67109196 0.70541193 0.48788724
0.27100021 0.67916586 0.50981275
position of ions in cartesian coordinates (Angst):
4.74514840 2.29602500 4.83177880
5.33676470 4.91889820 4.69847610
3.05893250 3.63080280 6.55190770
2.53373860 5.83412450 5.14324080
3.30838300 2.27491910 5.67238030
5.95613330 3.38943470 4.56515780
2.63130090 5.21566150 6.68574070
5.42415030 6.54586250 4.36347680
3.34672670 1.12034090 6.63180850
2.23475430 2.06692810 4.64710610
6.50022280 3.10213430 3.19502610
7.00969190 3.18751270 5.62088300
1.28953000 5.30473790 7.34521640
3.70197690 5.87473600 7.51295030
4.43871680 7.51283050 4.99704040
5.16376750 6.60445250 2.87139130
6.71091960 7.05411930 4.87887240
2.71000210 6.79165860 5.09812750
--------------------------------------------------------------------------------------------------------
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 1346
Maximum index for augmentation-charges 4069 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3631946E+03 (-0.1433100E+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 = 1028.73732996
-Hartree energ DENC = -2826.91387628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92106152
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00850464
eigenvalues EBANDS = -271.26619305
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.19463550 eV
energy without entropy = 363.20314013 energy(sigma->0) = 363.19747037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3622509E+03 (-0.3496729E+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 = 1028.73732996
-Hartree energ DENC = -2826.91387628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92106152
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01028936
eigenvalues EBANDS = -633.53588379
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.94373875 eV
energy without entropy = 0.93344939 energy(sigma->0) = 0.94030896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9611982E+02 (-0.9578211E+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 = 1028.73732996
-Hartree energ DENC = -2826.91387628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92106152
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01691456
eigenvalues EBANDS = -729.66232656
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.17607882 eV
energy without entropy = -95.19299338 energy(sigma->0) = -95.18171700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4367012E+01 (-0.4357008E+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 = 1028.73732996
-Hartree energ DENC = -2826.91387628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92106152
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02569392
eigenvalues EBANDS = -734.03811810
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.54309099 eV
energy without entropy = -99.56878491 energy(sigma->0) = -99.55165563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8715930E-01 (-0.8712293E-01)
number of electron 49.9999920 magnetization
augmentation part 2.6588912 magnetization
Broyden mixing:
rms(total) = 0.21801E+01 rms(broyden)= 0.21789E+01
rms(prec ) = 0.26888E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1028.73732996
-Hartree energ DENC = -2826.91387628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92106152
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02512109
eigenvalues EBANDS = -734.12470457
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.63025029 eV
energy without entropy = -99.65537138 energy(sigma->0) = -99.63862398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8377527E+01 (-0.3032926E+01)
number of electron 49.9999939 magnetization
augmentation part 2.0972043 magnetization
Broyden mixing:
rms(total) = 0.11434E+01 rms(broyden)= 0.11430E+01
rms(prec ) = 0.12759E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1580
1.1580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1028.73732996
-Hartree energ DENC = -2928.06540185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.52810274
PAW double counting = 3049.91085781 -2988.26684811
entropy T*S EENTRO = 0.02641787
eigenvalues EBANDS = -629.75833271
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25272310 eV
energy without entropy = -91.27914097 energy(sigma->0) = -91.26152905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.7659149E+00 (-0.1789304E+00)
number of electron 49.9999941 magnetization
augmentation part 2.0114399 magnetization
Broyden mixing:
rms(total) = 0.47672E+00 rms(broyden)= 0.47666E+00
rms(prec ) = 0.58400E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2522
1.1457 1.3587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1028.73732996
-Hartree energ DENC = -2953.31580033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.51754021
PAW double counting = 4583.71403474 -4522.15421055
entropy T*S EENTRO = 0.02509530
eigenvalues EBANDS = -605.64594876
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48680825 eV
energy without entropy = -90.51190355 energy(sigma->0) = -90.49517335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3710013E+00 (-0.5289240E-01)
number of electron 49.9999939 magnetization
augmentation part 2.0348589 magnetization
Broyden mixing:
rms(total) = 0.16832E+00 rms(broyden)= 0.16830E+00
rms(prec ) = 0.23224E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4642
2.1979 1.0974 1.0974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1028.73732996
-Hartree energ DENC = -2968.24958837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.70241645
PAW double counting = 5240.52877907 -5178.96361412
entropy T*S EENTRO = 0.02388808
eigenvalues EBANDS = -591.53016923
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11580699 eV
energy without entropy = -90.13969506 energy(sigma->0) = -90.12376968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9220145E-01 (-0.1292506E-01)
number of electron 49.9999939 magnetization
augmentation part 2.0372387 magnetization
Broyden mixing:
rms(total) = 0.42605E-01 rms(broyden)= 0.42585E-01
rms(prec ) = 0.88160E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5329
2.4168 1.0968 1.0968 1.5213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1028.73732996
-Hartree energ DENC = -2984.78235981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.72573385
PAW double counting = 5528.88718811 -5467.37784327
entropy T*S EENTRO = 0.02388337
eigenvalues EBANDS = -575.87268893
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02360554 eV
energy without entropy = -90.04748891 energy(sigma->0) = -90.03156666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8531279E-02 (-0.5182344E-02)
number of electron 49.9999939 magnetization
augmentation part 2.0265202 magnetization
Broyden mixing:
rms(total) = 0.33235E-01 rms(broyden)= 0.33221E-01
rms(prec ) = 0.56556E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5477
2.2777 2.2777 0.9324 1.1253 1.1253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1028.73732996
-Hartree energ DENC = -2994.23936236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10610952
PAW double counting = 5560.45730587 -5498.96213252
entropy T*S EENTRO = 0.02392577
eigenvalues EBANDS = -566.77340170
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.01507426 eV
energy without entropy = -90.03900003 energy(sigma->0) = -90.02304952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3878449E-02 (-0.8507542E-03)
number of electron 49.9999939 magnetization
augmentation part 2.0301654 magnetization
Broyden mixing:
rms(total) = 0.11930E-01 rms(broyden)= 0.11926E-01
rms(prec ) = 0.32328E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5479
2.6321 2.1488 1.0584 1.0584 1.1949 1.1949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1028.73732996
-Hartree energ DENC = -2994.93917668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01980162
PAW double counting = 5494.95687389 -5433.42319160
entropy T*S EENTRO = 0.02433367
eigenvalues EBANDS = -566.03007476
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.01895271 eV
energy without entropy = -90.04328638 energy(sigma->0) = -90.02706393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.2532656E-02 (-0.6274361E-03)
number of electron 49.9999939 magnetization
augmentation part 2.0337563 magnetization
Broyden mixing:
rms(total) = 0.14286E-01 rms(broyden)= 0.14279E-01
rms(prec ) = 0.25204E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5349
2.6929 2.6929 1.1437 1.1437 0.9962 1.0374 1.0374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1028.73732996
-Hartree energ DENC = -2997.59709627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.09444223
PAW double counting = 5495.59762142 -5434.05181725
entropy T*S EENTRO = 0.02425374
eigenvalues EBANDS = -563.46137039
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02148537 eV
energy without entropy = -90.04573910 energy(sigma->0) = -90.02956995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 847
total energy-change (2. order) :-0.2548781E-02 (-0.2106140E-03)
number of electron 49.9999939 magnetization
augmentation part 2.0309318 magnetization
Broyden mixing:
rms(total) = 0.76852E-02 rms(broyden)= 0.76819E-02
rms(prec ) = 0.15117E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6972
3.7235 2.4077 2.3014 0.9527 1.0718 1.0718 1.0243 1.0243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1028.73732996
-Hartree energ DENC = -2999.01755837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.11006085
PAW double counting = 5486.77814996 -5425.23202648
entropy T*S EENTRO = 0.02407351
eigenvalues EBANDS = -562.05921476
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02403415 eV
energy without entropy = -90.04810766 energy(sigma->0) = -90.03205865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3385807E-02 (-0.1281230E-03)
number of electron 49.9999939 magnetization
augmentation part 2.0296539 magnetization
Broyden mixing:
rms(total) = 0.63922E-02 rms(broyden)= 0.63903E-02
rms(prec ) = 0.97046E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7210
4.3557 2.4877 2.4877 1.1511 1.1511 1.0986 0.8784 0.9392 0.9392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1028.73732996
-Hartree energ DENC = -3000.64302481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15236715
PAW double counting = 5499.15337981 -5437.60660278
entropy T*S EENTRO = 0.02401735
eigenvalues EBANDS = -560.48003783
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02741995 eV
energy without entropy = -90.05143731 energy(sigma->0) = -90.03542574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2840154E-02 (-0.4158933E-04)
number of electron 49.9999939 magnetization
augmentation part 2.0293820 magnetization
Broyden mixing:
rms(total) = 0.42064E-02 rms(broyden)= 0.42057E-02
rms(prec ) = 0.61522E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8794
5.7936 2.7609 2.3322 1.7931 1.0255 1.0255 1.0930 1.0930 0.9384 0.9384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1028.73732996
-Hartree energ DENC = -3001.07768972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15607389
PAW double counting = 5498.37127694 -5436.82645724
entropy T*S EENTRO = 0.02404831
eigenvalues EBANDS = -560.04999344
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.03026011 eV
energy without entropy = -90.05430842 energy(sigma->0) = -90.03827621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.1353145E-02 (-0.5778637E-04)
number of electron 49.9999939 magnetization
augmentation part 2.0312559 magnetization
Broyden mixing:
rms(total) = 0.33830E-02 rms(broyden)= 0.33796E-02
rms(prec ) = 0.46000E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8771
6.0195 2.8717 2.6437 1.6915 1.0329 1.0329 1.1684 1.1684 1.1109 1.0008
0.9069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1028.73732996
-Hartree energ DENC = -3000.88694047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.13491542
PAW double counting = 5491.26626231 -5429.71724034
entropy T*S EENTRO = 0.02407008
eigenvalues EBANDS = -560.22516140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.03161325 eV
energy without entropy = -90.05568334 energy(sigma->0) = -90.03963661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.8113098E-03 (-0.2326352E-04)
number of electron 49.9999939 magnetization
augmentation part 2.0306711 magnetization
Broyden mixing:
rms(total) = 0.15682E-02 rms(broyden)= 0.15669E-02
rms(prec ) = 0.20555E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8580
6.4621 2.9751 2.3994 2.1316 1.0482 1.0482 1.1596 1.1596 1.0925 1.0925
0.9902 0.7368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1028.73732996
-Hartree energ DENC = -3001.01213177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14013034
PAW double counting = 5495.61373878 -5434.06646995
entropy T*S EENTRO = 0.02406791
eigenvalues EBANDS = -560.10424102
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.03242456 eV
energy without entropy = -90.05649247 energy(sigma->0) = -90.04044720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1931466E-03 (-0.5138731E-05)
number of electron 49.9999939 magnetization
augmentation part 2.0306656 magnetization
Broyden mixing:
rms(total) = 0.14041E-02 rms(broyden)= 0.14037E-02
rms(prec ) = 0.18598E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9406
7.1156 3.7204 2.6271 2.1797 1.6321 1.0641 1.0641 0.9040 0.9040 1.0346
1.0346 0.9738 0.9738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1028.73732996
-Hartree energ DENC = -3000.96337306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.13729032
PAW double counting = 5495.22280433 -5433.67544185
entropy T*S EENTRO = 0.02405193
eigenvalues EBANDS = -560.15043053
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.03261771 eV
energy without entropy = -90.05666964 energy(sigma->0) = -90.04063502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 495
total energy-change (2. order) :-0.1475238E-03 (-0.1644700E-05)
number of electron 49.9999939 magnetization
augmentation part 2.0306508 magnetization
Broyden mixing:
rms(total) = 0.67941E-03 rms(broyden)= 0.67926E-03
rms(prec ) = 0.92142E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9472
7.4481 4.0392 2.6178 2.3227 1.6494 1.1008 1.1008 1.0639 1.0639 1.0887
1.0887 0.9382 0.9382 0.8002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1028.73732996
-Hartree energ DENC = -3000.95552413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.13668383
PAW double counting = 5495.69919498 -5434.15179864
entropy T*S EENTRO = 0.02404115
eigenvalues EBANDS = -560.15784358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.03276523 eV
energy without entropy = -90.05680638 energy(sigma->0) = -90.04077895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.8324404E-04 (-0.2688973E-05)
number of electron 49.9999939 magnetization
augmentation part 2.0307494 magnetization
Broyden mixing:
rms(total) = 0.55630E-03 rms(broyden)= 0.55537E-03
rms(prec ) = 0.72289E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9367
7.5036 4.2817 2.5529 2.5529 1.7380 1.1093 1.1093 1.0598 1.0598 1.1245
1.1245 1.1019 0.9591 0.9591 0.8146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1028.73732996
-Hartree energ DENC = -3000.92944758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.13537689
PAW double counting = 5495.45316145 -5433.90554557
entropy T*S EENTRO = 0.02404800
eigenvalues EBANDS = -560.18292281
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.03284848 eV
energy without entropy = -90.05689647 energy(sigma->0) = -90.04086448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 455
total energy-change (2. order) :-0.4019004E-04 (-0.6420028E-06)
number of electron 49.9999939 magnetization
augmentation part 2.0306672 magnetization
Broyden mixing:
rms(total) = 0.17918E-03 rms(broyden)= 0.17899E-03
rms(prec ) = 0.23603E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9700
7.8662 4.5074 2.6875 2.6875 1.8352 1.8352 1.1158 1.1158 1.0565 1.0565
1.0927 1.0927 0.9252 0.9252 0.8602 0.8602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1028.73732996
-Hartree energ DENC = -3000.93158931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.13579745
PAW double counting = 5495.77744570 -5434.23001106
entropy T*S EENTRO = 0.02405214
eigenvalues EBANDS = -560.18106473
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.03288867 eV
energy without entropy = -90.05694081 energy(sigma->0) = -90.04090605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1330285E-04 (-0.4616763E-06)
number of electron 49.9999939 magnetization
augmentation part 2.0306477 magnetization
Broyden mixing:
rms(total) = 0.27976E-03 rms(broyden)= 0.27961E-03
rms(prec ) = 0.33543E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9425
7.8800 4.7588 2.8468 2.6360 2.1323 1.7405 1.0704 1.0704 1.0430 1.0430
1.0523 1.0523 1.0336 1.0336 0.9093 0.9093 0.8116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1028.73732996
-Hartree energ DENC = -3000.92934969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.13577931
PAW double counting = 5495.72292445 -5434.17540562
entropy T*S EENTRO = 0.02405206
eigenvalues EBANDS = -560.18338363
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.03290197 eV
energy without entropy = -90.05695403 energy(sigma->0) = -90.04091932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2008519E-05 (-0.5988427E-07)
number of electron 49.9999939 magnetization
augmentation part 2.0306477 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1028.73732996
-Hartree energ DENC = -3000.92906856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.13572383
PAW double counting = 5495.60487333 -5434.05731320
entropy T*S EENTRO = 0.02405012
eigenvalues EBANDS = -560.18365065
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.03290398 eV
energy without entropy = -90.05695410 energy(sigma->0) = -90.04092069
--------------------------------------------------------------------------------------------------------
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 -79.5665 2 -79.6424 3 -79.6537 4 -79.5550 5 -93.1205
6 -93.1781 7 -93.0335 8 -92.9830 9 -39.5731 10 -39.5729
11 -39.6620 12 -39.5624 13 -39.4770 14 -39.5644 15 -39.9418
16 -39.6476 17 -39.8706 18 -43.8670
E-fermi : -5.6484 XC(G=0): -2.6297 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1985 2.00000
2 -23.8827 2.00000
3 -23.5866 2.00000
4 -23.2428 2.00000
5 -13.9353 2.00000
6 -13.3772 2.00000
7 -12.4571 2.00000
8 -11.3577 2.00000
9 -10.6036 2.00000
10 -9.8103 2.00000
11 -9.5670 2.00000
12 -9.1897 2.00000
13 -8.8373 2.00000
14 -8.6702 2.00000
15 -8.4627 2.00000
16 -8.0935 2.00000
17 -7.7841 2.00000
18 -7.6032 2.00000
19 -7.2146 2.00000
20 -6.9781 2.00000
21 -6.8083 2.00000
22 -6.4522 2.00000
23 -6.2223 2.00038
24 -5.9465 2.05614
25 -5.7959 1.94452
26 -0.0730 0.00000
27 -0.0379 0.00000
28 0.4089 0.00000
29 0.5391 0.00000
30 0.9605 0.00000
31 1.2141 0.00000
32 1.3549 0.00000
33 1.4342 0.00000
34 1.5684 0.00000
35 1.6675 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1989 2.00000
2 -23.8832 2.00000
3 -23.5871 2.00000
4 -23.2433 2.00000
5 -13.9355 2.00000
6 -13.3776 2.00000
7 -12.4577 2.00000
8 -11.3581 2.00000
9 -10.6031 2.00000
10 -9.8107 2.00000
11 -9.5666 2.00000
12 -9.1926 2.00000
13 -8.8374 2.00000
14 -8.6711 2.00000
15 -8.4623 2.00000
16 -8.0930 2.00000
17 -7.7849 2.00000
18 -7.6037 2.00000
19 -7.2154 2.00000
20 -6.9792 2.00000
21 -6.8096 2.00000
22 -6.4551 2.00000
23 -6.2224 2.00038
24 -5.9441 2.05717
25 -5.8013 1.96083
26 -0.0642 0.00000
27 0.1685 0.00000
28 0.3980 0.00000
29 0.6312 0.00000
30 0.8123 0.00000
31 1.0302 0.00000
32 1.2823 0.00000
33 1.2922 0.00000
34 1.4845 0.00000
35 1.6086 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1990 2.00000
2 -23.8833 2.00000
3 -23.5870 2.00000
4 -23.2433 2.00000
5 -13.9344 2.00000
6 -13.3776 2.00000
7 -12.4605 2.00000
8 -11.3586 2.00000
9 -10.5967 2.00000
10 -9.8122 2.00000
11 -9.5757 2.00000
12 -9.1901 2.00000
13 -8.8359 2.00000
14 -8.6689 2.00000
15 -8.4625 2.00000
16 -8.0916 2.00000
17 -7.7868 2.00000
18 -7.6058 2.00000
19 -7.2156 2.00000
20 -6.9735 2.00000
21 -6.8085 2.00000
22 -6.4511 2.00000
23 -6.2306 2.00030
24 -5.9493 2.05489
25 -5.7892 1.92258
26 -0.0246 0.00000
27 0.0335 0.00000
28 0.4260 0.00000
29 0.5777 0.00000
30 0.8068 0.00000
31 0.9527 0.00000
32 1.2392 0.00000
33 1.3876 0.00000
34 1.5944 0.00000
35 1.6974 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1989 2.00000
2 -23.8832 2.00000
3 -23.5870 2.00000
4 -23.2434 2.00000
5 -13.9354 2.00000
6 -13.3775 2.00000
7 -12.4575 2.00000
8 -11.3584 2.00000
9 -10.6037 2.00000
10 -9.8109 2.00000
11 -9.5675 2.00000
12 -9.1902 2.00000
13 -8.8377 2.00000
14 -8.6705 2.00000
15 -8.4631 2.00000
16 -8.0942 2.00000
17 -7.7846 2.00000
18 -7.6043 2.00000
19 -7.2142 2.00000
20 -6.9786 2.00000
21 -6.8097 2.00000
22 -6.4528 2.00000
23 -6.2233 2.00037
24 -5.9464 2.05618
25 -5.7974 1.94939
26 -0.0766 0.00000
27 0.0222 0.00000
28 0.5314 0.00000
29 0.6165 0.00000
30 0.6751 0.00000
31 1.2017 0.00000
32 1.2731 0.00000
33 1.3943 0.00000
34 1.6109 0.00000
35 1.6628 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1992 2.00000
2 -23.8832 2.00000
3 -23.5870 2.00000
4 -23.2432 2.00000
5 -13.9344 2.00000
6 -13.3776 2.00000
7 -12.4606 2.00000
8 -11.3584 2.00000
9 -10.5960 2.00000
10 -9.8123 2.00000
11 -9.5749 2.00000
12 -9.1926 2.00000
13 -8.8353 2.00000
14 -8.6692 2.00000
15 -8.4617 2.00000
16 -8.0905 2.00000
17 -7.7870 2.00000
18 -7.6055 2.00000
19 -7.2155 2.00000
20 -6.9738 2.00000
21 -6.8089 2.00000
22 -6.4532 2.00000
23 -6.2300 2.00031
24 -5.9461 2.05633
25 -5.7944 1.93977
26 -0.0142 0.00000
27 0.2459 0.00000
28 0.4612 0.00000
29 0.5569 0.00000
30 0.7999 0.00000
31 0.9358 0.00000
32 1.1570 0.00000
33 1.3184 0.00000
34 1.3914 0.00000
35 1.4899 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1990 2.00000
2 -23.8833 2.00000
3 -23.5869 2.00000
4 -23.2433 2.00000
5 -13.9344 2.00000
6 -13.3776 2.00000
7 -12.4605 2.00000
8 -11.3586 2.00000
9 -10.5966 2.00000
10 -9.8125 2.00000
11 -9.5758 2.00000
12 -9.1902 2.00000
13 -8.8359 2.00000
14 -8.6686 2.00000
15 -8.4624 2.00000
16 -8.0915 2.00000
17 -7.7867 2.00000
18 -7.6062 2.00000
19 -7.2144 2.00000
20 -6.9734 2.00000
21 -6.8090 2.00000
22 -6.4510 2.00000
23 -6.2308 2.00030
24 -5.9484 2.05528
25 -5.7902 1.92601
26 -0.0266 0.00000
27 0.0572 0.00000
28 0.4833 0.00000
29 0.6405 0.00000
30 0.8409 0.00000
31 0.9701 0.00000
32 1.2393 0.00000
33 1.2970 0.00000
34 1.4290 0.00000
35 1.5461 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1991 2.00000
2 -23.8832 2.00000
3 -23.5869 2.00000
4 -23.2433 2.00000
5 -13.9355 2.00000
6 -13.3776 2.00000
7 -12.4576 2.00000
8 -11.3581 2.00000
9 -10.6029 2.00000
10 -9.8110 2.00000
11 -9.5666 2.00000
12 -9.1928 2.00000
13 -8.8372 2.00000
14 -8.6709 2.00000
15 -8.4625 2.00000
16 -8.0931 2.00000
17 -7.7849 2.00000
18 -7.6037 2.00000
19 -7.2142 2.00000
20 -6.9790 2.00000
21 -6.8098 2.00000
22 -6.4549 2.00000
23 -6.2228 2.00038
24 -5.9431 2.05760
25 -5.8023 1.96363
26 -0.0686 0.00000
27 0.1831 0.00000
28 0.5019 0.00000
29 0.7939 0.00000
30 0.8381 0.00000
31 0.8750 0.00000
32 1.1859 0.00000
33 1.2966 0.00000
34 1.3574 0.00000
35 1.6299 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1987 2.00000
2 -23.8828 2.00000
3 -23.5865 2.00000
4 -23.2430 2.00000
5 -13.9342 2.00000
6 -13.3774 2.00000
7 -12.4604 2.00000
8 -11.3578 2.00000
9 -10.5956 2.00000
10 -9.8121 2.00000
11 -9.5746 2.00000
12 -9.1924 2.00000
13 -8.8350 2.00000
14 -8.6686 2.00000
15 -8.4615 2.00000
16 -8.0902 2.00000
17 -7.7865 2.00000
18 -7.6052 2.00000
19 -7.2140 2.00000
20 -6.9732 2.00000
21 -6.8085 2.00000
22 -6.4526 2.00000
23 -6.2301 2.00031
24 -5.9445 2.05702
25 -5.7944 1.93993
26 -0.0190 0.00000
27 0.2448 0.00000
28 0.4959 0.00000
29 0.5944 0.00000
30 0.9716 0.00000
31 1.0628 0.00000
32 1.1119 0.00000
33 1.1557 0.00000
34 1.3352 0.00000
35 1.5706 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
13.658 -16.734 -0.050 -0.026 0.008 0.062 0.033 -0.010
-16.734 20.531 0.063 0.033 -0.010 -0.080 -0.042 0.013
-0.050 0.063 -10.243 0.009 -0.044 12.651 -0.012 0.059
-0.026 0.033 0.009 -10.223 0.051 -0.012 12.626 -0.068
0.008 -0.010 -0.044 0.051 -10.315 0.059 -0.068 12.749
0.062 -0.080 12.651 -0.012 0.059 -15.546 0.016 -0.079
0.033 -0.042 -0.012 12.626 -0.068 0.016 -15.511 0.092
-0.010 0.013 0.059 -0.068 12.749 -0.079 0.092 -15.676
total augmentation occupancy for first ion, spin component: 1
2.979 0.555 0.172 0.086 -0.028 0.069 0.035 -0.012
0.555 0.137 0.163 0.086 -0.028 0.032 0.017 -0.006
0.172 0.163 2.277 -0.022 0.089 0.295 -0.013 0.062
0.086 0.086 -0.022 2.255 -0.092 -0.013 0.271 -0.070
-0.028 -0.028 0.089 -0.092 2.420 0.062 -0.070 0.396
0.069 0.032 0.295 -0.013 0.062 0.043 -0.004 0.017
0.035 0.017 -0.013 0.271 -0.070 -0.004 0.038 -0.019
-0.012 -0.006 0.062 -0.070 0.396 0.017 -0.019 0.073
------------------------ 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 309.71359 1221.76105 -502.73945 -63.14272 -90.63958 -506.99460
Hartree 1058.47158 1580.26597 362.18845 -52.25208 -72.45793 -362.85800
E(xc) -203.87468 -202.76997 -204.11507 0.05211 -0.05553 -0.33964
Local -1962.76750 -3336.85931 -455.11277 117.06053 161.03993 859.10638
n-local 15.41584 15.90756 16.29803 -0.45762 0.83965 1.20310
augment 8.20789 5.44411 8.02508 -0.04984 -0.02178 0.28785
Kinetic 764.14033 702.93962 762.87365 0.14778 0.14831 8.99779
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1599003 -5.7779071 -5.0490098 1.3581625 -1.1469332 -0.5971112
in kB -5.0627207 -9.2572317 -8.0894090 2.1760172 -1.8375904 -0.9566780
external PRESSURE = -7.4697871 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
-----------------------------------------------------------------------------------------------
-.558E+02 0.197E+03 0.804E+02 0.591E+02 -.217E+03 -.911E+02 -.352E+01 0.206E+02 0.110E+02 0.992E-04 -.589E-04 0.272E-04
-.878E+02 -.623E+02 0.327E+02 0.744E+02 0.600E+02 -.247E+02 0.136E+02 0.241E+01 -.784E+01 -.867E-04 -.704E-04 0.815E-04
0.727E+02 0.695E+02 -.173E+03 -.693E+02 -.733E+02 0.189E+03 -.364E+01 0.384E+01 -.152E+02 -.414E-04 -.156E-03 0.133E-03
0.150E+03 -.885E+02 0.116E+03 -.159E+03 0.622E+02 -.143E+03 0.856E+01 0.264E+02 0.273E+02 -.552E-04 -.252E-03 -.819E-04
0.976E+02 0.152E+03 -.101E+02 -.100E+03 -.155E+03 0.984E+01 0.273E+01 0.244E+01 -.252E-02 -.146E-03 -.266E-03 0.987E-04
-.171E+03 0.542E+02 0.547E+02 0.175E+03 -.558E+02 -.550E+02 -.343E+01 0.167E+01 0.470E+00 -.644E-04 0.749E-03 0.164E-04
0.747E+02 -.845E+02 -.154E+03 -.755E+02 0.868E+02 0.156E+03 0.801E+00 -.259E+01 -.202E+01 -.227E-04 0.230E-03 0.138E-04
-.582E+02 -.147E+03 0.531E+02 0.604E+02 0.151E+03 -.552E+02 -.255E+01 -.388E+01 0.153E+01 -.617E-04 -.565E-03 0.141E-03
0.719E+01 0.413E+02 -.306E+02 -.707E+01 -.435E+02 0.324E+02 -.750E-01 0.237E+01 -.198E+01 -.895E-05 -.780E-04 0.416E-04
0.405E+02 0.222E+02 0.297E+02 -.427E+02 -.225E+02 -.317E+02 0.220E+01 0.441E+00 0.214E+01 -.792E-05 -.315E-04 -.355E-05
-.290E+02 0.139E+02 0.444E+02 0.300E+02 -.143E+02 -.470E+02 -.112E+01 0.637E+00 0.283E+01 0.259E-04 -.207E-04 -.253E-04
-.443E+02 0.122E+02 -.258E+02 0.463E+02 -.125E+02 0.278E+02 -.214E+01 0.431E+00 -.216E+01 0.133E-04 0.175E-04 -.183E-05
0.428E+02 -.975E+01 -.315E+02 -.454E+02 0.989E+01 0.328E+02 0.280E+01 -.187E+00 -.135E+01 -.248E-04 0.675E-05 0.595E-04
-.191E+02 -.271E+02 -.438E+02 0.211E+02 0.284E+02 0.453E+02 -.219E+01 -.129E+01 -.171E+01 0.138E-04 0.555E-04 0.509E-04
0.431E+01 -.411E+02 -.636E+01 -.590E+01 0.426E+02 0.755E+01 0.171E+01 -.197E+01 -.117E+01 0.159E-04 0.595E-04 0.768E-05
-.182E+01 -.171E+02 0.463E+02 0.155E+01 0.175E+02 -.488E+02 0.574E+00 -.404E-01 0.293E+01 0.630E-05 0.299E-04 -.817E-05
-.381E+02 -.259E+02 -.800E+01 0.412E+02 0.271E+02 0.899E+01 -.275E+01 -.111E+01 -.118E+01 -.516E-04 0.176E-05 -.889E-05
0.527E+01 -.102E+03 0.126E+02 -.387E+01 0.110E+03 -.134E+02 -.144E+01 -.799E+01 0.622E+00 0.120E-04 -.724E-04 0.210E-04
-----------------------------------------------------------------------------------------------
-.101E+02 -.422E+02 -.141E+02 -.480E-13 -.426E-13 0.568E-13 0.101E+02 0.422E+02 0.141E+02 -.385E-03 -.422E-03 0.562E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74515 2.29602 4.83178 -0.233826 0.316662 0.292500
5.33676 4.91890 4.69848 0.244293 0.113272 0.154614
3.05893 3.63080 6.55191 -0.162386 0.026273 -0.029296
2.53374 5.83412 5.14324 -0.208677 0.113358 0.352501
3.30838 2.27492 5.67238 0.183116 -0.333522 -0.228782
5.95613 3.38943 4.56516 -0.112867 0.048732 0.169173
2.63130 5.21566 6.68574 0.044850 -0.271045 0.012606
5.42415 6.54586 4.36348 -0.316283 -0.369515 -0.587620
3.34673 1.12034 6.63181 0.039236 0.180525 -0.132396
2.23475 2.06693 4.64711 0.044105 0.102090 0.151871
6.50022 3.10213 3.19503 -0.102183 0.180733 0.188364
7.00969 3.18751 5.62088 -0.142368 0.103948 -0.194342
1.28953 5.30474 7.34522 0.178403 -0.050100 -0.012565
3.70198 5.87474 7.51295 -0.206346 0.037303 -0.182803
4.43872 7.51283 4.99704 0.114965 -0.464907 0.016380
5.16377 6.60445 2.87139 0.308797 0.287214 0.365921
6.71092 7.05412 4.87887 0.366958 0.057471 -0.194064
2.71000 6.79166 5.09813 -0.039787 -0.078491 -0.142062
-----------------------------------------------------------------------------------
total drift: 0.009757 0.020174 -0.000225
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.0329039787 eV
energy without entropy= -90.0569541007 energy(sigma->0) = -90.04092069
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.240 2.954 0.005 4.199
2 1.232 2.966 0.004 4.202
3 1.233 2.980 0.005 4.217
4 1.249 2.939 0.011 4.198
5 0.669 0.943 0.299 1.911
6 0.668 0.937 0.294 1.900
7 0.673 0.949 0.291 1.913
8 0.683 0.954 0.197 1.834
9 0.151 0.001 0.000 0.151
10 0.151 0.001 0.000 0.151
11 0.150 0.001 0.000 0.151
12 0.150 0.001 0.000 0.151
13 0.151 0.001 0.000 0.152
14 0.150 0.001 0.000 0.151
15 0.150 0.001 0.000 0.150
16 0.147 0.001 0.000 0.148
17 0.152 0.001 0.000 0.153
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.15 15.63 1.11 25.89
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): 162.176
User time (sec): 161.213
System time (sec): 0.964
Elapsed time (sec): 162.789
Maximum memory used (kb): 891624.
Average memory used (kb): N/A
Minor page faults: 171903
Major page faults: 0
Voluntary context switches: 6012