./iterations/neb0_image01_iter7_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 20:46:42
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 0.245 0.471- 6 1.64 5 1.64
2 0.563 0.475 0.365- 6 1.66 8 1.66
3 0.331 0.379 0.658- 5 1.64 7 1.65
4 0.272 0.643 0.633- 18 1.00 7 1.62
5 0.327 0.251 0.556- 9 1.48 10 1.49 3 1.64 1 1.64
6 0.603 0.328 0.432- 11 1.49 12 1.49 1 1.64 2 1.66
7 0.267 0.513 0.729- 14 1.48 13 1.50 4 1.62 3 1.65
8 0.524 0.636 0.370- 15 1.48 16 1.49 17 1.51 2 1.66
9 0.316 0.127 0.637- 5 1.48
10 0.214 0.265 0.461- 5 1.49
11 0.676 0.249 0.330- 6 1.49
12 0.685 0.351 0.555- 6 1.49
13 0.121 0.487 0.749- 7 1.50
14 0.342 0.530 0.856- 7 1.48
15 0.388 0.685 0.334- 8 1.48
16 0.613 0.704 0.272- 8 1.49
17 0.559 0.690 0.506- 8 1.51
18 0.342 0.713 0.615- 4 1.00
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)
0.467588330 0.244659970 0.471397680
0.563152330 0.474844260 0.365103460
0.331402880 0.378901110 0.657865380
0.272326150 0.643119440 0.633400710
0.327299040 0.250774980 0.555829080
0.602669670 0.328406230 0.432151280
0.266740060 0.512950560 0.729240000
0.523612640 0.636359570 0.370010040
0.316312680 0.127410830 0.637464690
0.213793600 0.265367570 0.460923460
0.675610490 0.248894400 0.330062460
0.684750350 0.350664810 0.554601810
0.120685340 0.487131130 0.748841290
0.341509290 0.530397240 0.856122220
0.388367830 0.685357880 0.333908630
0.613110790 0.704401400 0.272325040
0.559235520 0.690000750 0.506383360
0.341919160 0.712875840 0.615427400
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)
0.46758833 0.24465997 0.47139768
0.56315233 0.47484426 0.36510346
0.33140288 0.37890111 0.65786538
0.27232615 0.64311944 0.63340071
0.32729904 0.25077498 0.55582908
0.60266967 0.32840623 0.43215128
0.26674006 0.51295056 0.72924000
0.52361264 0.63635957 0.37001004
0.31631268 0.12741083 0.63746469
0.21379360 0.26536757 0.46092346
0.67561049 0.24889440 0.33006246
0.68475035 0.35066481 0.55460181
0.12068534 0.48713113 0.74884129
0.34150929 0.53039724 0.85612222
0.38836783 0.68535788 0.33390863
0.61311079 0.70440140 0.27232504
0.55923552 0.69000075 0.50638336
0.34191916 0.71287584 0.61542740
position of ions in cartesian coordinates (Angst):
4.67588330 2.44659970 4.71397680
5.63152330 4.74844260 3.65103460
3.31402880 3.78901110 6.57865380
2.72326150 6.43119440 6.33400710
3.27299040 2.50774980 5.55829080
6.02669670 3.28406230 4.32151280
2.66740060 5.12950560 7.29240000
5.23612640 6.36359570 3.70010040
3.16312680 1.27410830 6.37464690
2.13793600 2.65367570 4.60923460
6.75610490 2.48894400 3.30062460
6.84750350 3.50664810 5.54601810
1.20685340 4.87131130 7.48841290
3.41509290 5.30397240 8.56122220
3.88367830 6.85357880 3.33908630
6.13110790 7.04401400 2.72325040
5.59235520 6.90000750 5.06383360
3.41919160 7.12875840 6.15427400
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1345
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3650959E+03 (-0.1428999E+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 = 853.91675682
-Hartree energ DENC = -2649.87937541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76903722
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00717928
eigenvalues EBANDS = -271.44252046
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.09589544 eV
energy without entropy = 365.08871616 energy(sigma->0) = 365.09350235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 847
total energy-change (2. order) :-0.3626546E+03 (-0.3508191E+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 = 853.91675682
-Hartree energ DENC = -2649.87937541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76903722
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00360678
eigenvalues EBANDS = -634.09354219
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.44130121 eV
energy without entropy = 2.43769443 energy(sigma->0) = 2.44009895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9814373E+02 (-0.9782581E+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 = 853.91675682
-Hartree energ DENC = -2649.87937541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76903722
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02229102
eigenvalues EBANDS = -732.25595449
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.70242685 eV
energy without entropy = -95.72471787 energy(sigma->0) = -95.70985719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4350721E+01 (-0.4339584E+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 = 853.91675682
-Hartree energ DENC = -2649.87937541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76903722
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03257221
eigenvalues EBANDS = -736.61695628
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.05314744 eV
energy without entropy = -100.08571966 energy(sigma->0) = -100.06400485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8622592E-01 (-0.8617090E-01)
number of electron 49.9999954 magnetization
augmentation part 2.6783331 magnetization
Broyden mixing:
rms(total) = 0.22234E+01 rms(broyden)= 0.22224E+01
rms(prec ) = 0.27353E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.91675682
-Hartree energ DENC = -2649.87937541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76903722
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03217381
eigenvalues EBANDS = -736.70278379
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.13937336 eV
energy without entropy = -100.17154717 energy(sigma->0) = -100.15009796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8669958E+01 (-0.3113899E+01)
number of electron 49.9999959 magnetization
augmentation part 2.1157898 magnetization
Broyden mixing:
rms(total) = 0.11635E+01 rms(broyden)= 0.11631E+01
rms(prec ) = 0.12972E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1657
1.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.91675682
-Hartree energ DENC = -2752.93002363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.52747220
PAW double counting = 3105.47742685 -3043.90359483
entropy T*S EENTRO = 0.02243019
eigenvalues EBANDS = -630.21503429
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.46941549 eV
energy without entropy = -91.49184568 energy(sigma->0) = -91.47689222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8211111E+00 (-0.1800039E+00)
number of electron 49.9999960 magnetization
augmentation part 2.0294210 magnetization
Broyden mixing:
rms(total) = 0.48325E+00 rms(broyden)= 0.48318E+00
rms(prec ) = 0.58966E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2628
1.1353 1.3903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.91675682
-Hartree energ DENC = -2778.63737006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.58892269
PAW double counting = 4718.99318187 -4657.54123189
entropy T*S EENTRO = 0.02150611
eigenvalues EBANDS = -605.62522113
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.64830439 eV
energy without entropy = -90.66981051 energy(sigma->0) = -90.65547310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3807438E+00 (-0.5795740E-01)
number of electron 49.9999960 magnetization
augmentation part 2.0520565 magnetization
Broyden mixing:
rms(total) = 0.16659E+00 rms(broyden)= 0.16658E+00
rms(prec ) = 0.22678E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4643
2.1930 1.1000 1.1000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.91675682
-Hartree energ DENC = -2793.58402498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.83061536
PAW double counting = 5434.43380991 -5372.98697817
entropy T*S EENTRO = 0.02106920
eigenvalues EBANDS = -591.53395988
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26756055 eV
energy without entropy = -90.28862975 energy(sigma->0) = -90.27458362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8317593E-01 (-0.1340317E-01)
number of electron 49.9999960 magnetization
augmentation part 2.0549942 magnetization
Broyden mixing:
rms(total) = 0.43200E-01 rms(broyden)= 0.43177E-01
rms(prec ) = 0.84909E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5201
2.3904 1.1023 1.1023 1.4854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.91675682
-Hartree energ DENC = -2809.38108164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.84872678
PAW double counting = 5734.70345904 -5673.31371806
entropy T*S EENTRO = 0.02125101
eigenvalues EBANDS = -576.61492976
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18438462 eV
energy without entropy = -90.20563563 energy(sigma->0) = -90.19146829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.5290290E-02 (-0.4469262E-02)
number of electron 49.9999960 magnetization
augmentation part 2.0449352 magnetization
Broyden mixing:
rms(total) = 0.31764E-01 rms(broyden)= 0.31749E-01
rms(prec ) = 0.53877E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5042
2.2137 2.2137 1.1012 1.1012 0.8913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.91675682
-Hartree energ DENC = -2817.93806120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21602096
PAW double counting = 5773.40906028 -5712.03405998
entropy T*S EENTRO = 0.02147408
eigenvalues EBANDS = -568.40543648
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17909433 eV
energy without entropy = -90.20056841 energy(sigma->0) = -90.18625236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3663757E-02 (-0.5927587E-03)
number of electron 49.9999960 magnetization
augmentation part 2.0467031 magnetization
Broyden mixing:
rms(total) = 0.13769E-01 rms(broyden)= 0.13767E-01
rms(prec ) = 0.32897E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5303
2.6370 2.0559 1.0511 1.0511 1.1935 1.1935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.91675682
-Hartree energ DENC = -2818.80744293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.16957796
PAW double counting = 5724.24247682 -5662.83871989
entropy T*S EENTRO = 0.02123333
eigenvalues EBANDS = -567.52179139
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18275809 eV
energy without entropy = -90.20399142 energy(sigma->0) = -90.18983587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3681707E-02 (-0.7221736E-03)
number of electron 49.9999960 magnetization
augmentation part 2.0513882 magnetization
Broyden mixing:
rms(total) = 0.13448E-01 rms(broyden)= 0.13438E-01
rms(prec ) = 0.23758E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5353
2.6696 2.6696 0.9810 1.1493 1.1493 1.0640 1.0640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.91675682
-Hartree energ DENC = -2821.17148771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23136122
PAW double counting = 5716.84379060 -5655.42450829
entropy T*S EENTRO = 0.02108333
eigenvalues EBANDS = -565.23858695
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18643980 eV
energy without entropy = -90.20752313 energy(sigma->0) = -90.19346758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.2935772E-02 (-0.2092409E-03)
number of electron 49.9999960 magnetization
augmentation part 2.0491073 magnetization
Broyden mixing:
rms(total) = 0.76788E-02 rms(broyden)= 0.76762E-02
rms(prec ) = 0.14585E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6550
3.4790 2.4982 2.0666 0.9411 1.0809 1.0809 1.0464 1.0464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.91675682
-Hartree energ DENC = -2822.30655926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23072255
PAW double counting = 5700.47274110 -5639.05246887
entropy T*S EENTRO = 0.02130951
eigenvalues EBANDS = -564.10702861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18937557 eV
energy without entropy = -90.21068508 energy(sigma->0) = -90.19647874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2621174E-02 (-0.1091023E-03)
number of electron 49.9999960 magnetization
augmentation part 2.0483311 magnetization
Broyden mixing:
rms(total) = 0.59430E-02 rms(broyden)= 0.59413E-02
rms(prec ) = 0.93825E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6566
4.0703 2.4875 2.3020 1.1250 1.1250 0.9910 0.9132 0.9478 0.9478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.91675682
-Hartree energ DENC = -2823.66881507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26816294
PAW double counting = 5710.99753715 -5649.57705410
entropy T*S EENTRO = 0.02131312
eigenvalues EBANDS = -562.78504879
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19199674 eV
energy without entropy = -90.21330987 energy(sigma->0) = -90.19910112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2075815E-02 (-0.2971067E-04)
number of electron 49.9999960 magnetization
augmentation part 2.0480365 magnetization
Broyden mixing:
rms(total) = 0.33525E-02 rms(broyden)= 0.33517E-02
rms(prec ) = 0.55932E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7964
5.1971 2.6496 2.2854 1.6754 1.0319 1.0319 1.1053 1.1053 0.9411 0.9411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.91675682
-Hartree energ DENC = -2824.09145583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27637731
PAW double counting = 5713.58163264 -5652.16277024
entropy T*S EENTRO = 0.02124231
eigenvalues EBANDS = -562.37100676
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19407256 eV
energy without entropy = -90.21531487 energy(sigma->0) = -90.20115333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.1492822E-02 (-0.4821908E-04)
number of electron 49.9999960 magnetization
augmentation part 2.0494644 magnetization
Broyden mixing:
rms(total) = 0.30400E-02 rms(broyden)= 0.30371E-02
rms(prec ) = 0.42855E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7938
5.6269 2.7311 2.5151 1.6963 1.0076 1.0076 1.1306 1.1306 0.9945 0.9945
0.8970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.91675682
-Hartree energ DENC = -2824.10527295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26437354
PAW double counting = 5710.26421312 -5648.84206009
entropy T*S EENTRO = 0.02117734
eigenvalues EBANDS = -562.34990436
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19556538 eV
energy without entropy = -90.21674272 energy(sigma->0) = -90.20262449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.5293293E-03 (-0.6591249E-05)
number of electron 49.9999960 magnetization
augmentation part 2.0492346 magnetization
Broyden mixing:
rms(total) = 0.18664E-02 rms(broyden)= 0.18662E-02
rms(prec ) = 0.25493E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8945
6.3529 2.8626 2.6949 2.1823 1.0464 1.0464 1.3526 1.1478 1.1478 1.0596
0.9202 0.9202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.91675682
-Hartree energ DENC = -2824.20292269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26687856
PAW double counting = 5712.67810119 -5651.25670939
entropy T*S EENTRO = 0.02120891
eigenvalues EBANDS = -562.25455930
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19609471 eV
energy without entropy = -90.21730362 energy(sigma->0) = -90.20316435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.4780252E-03 (-0.1304424E-04)
number of electron 49.9999960 magnetization
augmentation part 2.0490266 magnetization
Broyden mixing:
rms(total) = 0.98597E-03 rms(broyden)= 0.98434E-03
rms(prec ) = 0.13061E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9098
6.9379 3.5805 2.5557 2.1851 1.6468 1.0210 1.0210 1.1068 1.1068 0.9356
0.9356 0.8970 0.8970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.91675682
-Hartree energ DENC = -2824.16488703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26351161
PAW double counting = 5713.73755476 -5652.31596687
entropy T*S EENTRO = 0.02123254
eigenvalues EBANDS = -562.28992576
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19657274 eV
energy without entropy = -90.21780527 energy(sigma->0) = -90.20365025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.5902689E-04 (-0.7121741E-06)
number of electron 49.9999960 magnetization
augmentation part 2.0489514 magnetization
Broyden mixing:
rms(total) = 0.95422E-03 rms(broyden)= 0.95410E-03
rms(prec ) = 0.12361E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9081
7.1058 3.7229 2.5310 2.2448 1.6255 1.2068 1.2068 1.0878 1.0878 1.0944
1.0944 0.9251 0.8902 0.8902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.91675682
-Hartree energ DENC = -2824.17842932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26423410
PAW double counting = 5714.04557987 -5652.62433448
entropy T*S EENTRO = 0.02122926
eigenvalues EBANDS = -562.27681921
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19663176 eV
energy without entropy = -90.21786102 energy(sigma->0) = -90.20370818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.7083044E-04 (-0.2186553E-05)
number of electron 49.9999960 magnetization
augmentation part 2.0488705 magnetization
Broyden mixing:
rms(total) = 0.46987E-03 rms(broyden)= 0.46921E-03
rms(prec ) = 0.63691E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8786
7.3129 3.8353 2.4825 2.4825 1.4485 1.4485 1.0689 1.0689 1.0457 1.0457
1.1318 1.1318 0.9230 0.9230 0.8303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.91675682
-Hartree energ DENC = -2824.16366731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26367093
PAW double counting = 5713.18730930 -5651.76600967
entropy T*S EENTRO = 0.02120535
eigenvalues EBANDS = -562.29111921
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19670259 eV
energy without entropy = -90.21790794 energy(sigma->0) = -90.20377104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3016986E-04 (-0.1138452E-05)
number of electron 49.9999960 magnetization
augmentation part 2.0490088 magnetization
Broyden mixing:
rms(total) = 0.58631E-03 rms(broyden)= 0.58604E-03
rms(prec ) = 0.74623E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9367
7.6613 4.3545 2.6680 2.6680 1.9987 1.6480 1.0612 1.0612 1.0296 1.0296
1.1081 1.1081 0.9138 0.9138 0.8816 0.8816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.91675682
-Hartree energ DENC = -2824.13717436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26228780
PAW double counting = 5712.72325122 -5651.30159251
entropy T*S EENTRO = 0.02120085
eigenvalues EBANDS = -562.31661377
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19673276 eV
energy without entropy = -90.21793361 energy(sigma->0) = -90.20379971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) :-0.1746769E-04 (-0.3862765E-06)
number of electron 49.9999960 magnetization
augmentation part 2.0490025 magnetization
Broyden mixing:
rms(total) = 0.36425E-03 rms(broyden)= 0.36419E-03
rms(prec ) = 0.46543E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9112
7.7278 4.7697 2.8295 2.5312 2.0483 1.5964 1.0916 1.0916 1.0216 1.0216
1.1143 1.1143 0.9343 0.9343 0.9169 0.9169 0.8306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.91675682
-Hartree energ DENC = -2824.14674058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26301729
PAW double counting = 5712.97982307 -5651.55836376
entropy T*S EENTRO = 0.02120655
eigenvalues EBANDS = -562.30760083
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19675023 eV
energy without entropy = -90.21795678 energy(sigma->0) = -90.20381908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2999649E-05 (-0.2410623E-06)
number of electron 49.9999960 magnetization
augmentation part 2.0490025 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.91675682
-Hartree energ DENC = -2824.15037989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26319903
PAW double counting = 5713.08621757 -5651.66481309
entropy T*S EENTRO = 0.02121257
eigenvalues EBANDS = -562.30409744
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19675323 eV
energy without entropy = -90.21796580 energy(sigma->0) = -90.20382409
--------------------------------------------------------------------------------------------------------
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 -79.6992 2 -79.6548 3 -79.5776 4 -79.7191 5 -93.1116
6 -93.1406 7 -92.9421 8 -92.8721 9 -39.7229 10 -39.7097
11 -39.6593 12 -39.6273 13 -39.4283 14 -39.5850 15 -39.9982
16 -39.5006 17 -39.7454 18 -43.7523
E-fermi : -5.7618 XC(G=0): -2.6562 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1653 2.00000
2 -23.9559 2.00000
3 -23.5429 2.00000
4 -23.2781 2.00000
5 -14.1107 2.00000
6 -13.5069 2.00000
7 -12.7719 2.00000
8 -11.6664 2.00000
9 -10.5724 2.00000
10 -9.7814 2.00000
11 -9.4310 2.00000
12 -9.2308 2.00000
13 -8.9536 2.00000
14 -8.5356 2.00000
15 -8.4438 2.00000
16 -8.1579 2.00000
17 -7.8325 2.00000
18 -7.5920 2.00000
19 -7.1277 2.00000
20 -6.9403 2.00000
21 -6.7627 2.00000
22 -6.4474 2.00001
23 -6.3169 2.00062
24 -6.1005 2.03764
25 -5.9146 1.96053
26 -0.1821 0.00000
27 0.0359 0.00000
28 0.5042 0.00000
29 0.6328 0.00000
30 0.7510 0.00000
31 1.1388 0.00000
32 1.3505 0.00000
33 1.4518 0.00000
34 1.5863 0.00000
35 1.7390 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1658 2.00000
2 -23.9565 2.00000
3 -23.5434 2.00000
4 -23.2786 2.00000
5 -14.1109 2.00000
6 -13.5072 2.00000
7 -12.7723 2.00000
8 -11.6668 2.00000
9 -10.5720 2.00000
10 -9.7811 2.00000
11 -9.4334 2.00000
12 -9.2315 2.00000
13 -8.9534 2.00000
14 -8.5360 2.00000
15 -8.4431 2.00000
16 -8.1583 2.00000
17 -7.8339 2.00000
18 -7.5928 2.00000
19 -7.1298 2.00000
20 -6.9422 2.00000
21 -6.7636 2.00000
22 -6.4477 2.00001
23 -6.3188 2.00059
24 -6.0958 2.03974
25 -5.9197 1.97470
26 -0.1668 0.00000
27 0.1416 0.00000
28 0.5712 0.00000
29 0.6743 0.00000
30 0.7750 0.00000
31 0.9151 0.00000
32 1.2369 0.00000
33 1.4035 0.00000
34 1.6668 0.00000
35 1.6749 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1657 2.00000
2 -23.9565 2.00000
3 -23.5434 2.00000
4 -23.2786 2.00000
5 -14.1102 2.00000
6 -13.5070 2.00000
7 -12.7742 2.00000
8 -11.6671 2.00000
9 -10.5696 2.00000
10 -9.7812 2.00000
11 -9.4313 2.00000
12 -9.2333 2.00000
13 -8.9531 2.00000
14 -8.5357 2.00000
15 -8.4488 2.00000
16 -8.1589 2.00000
17 -7.8358 2.00000
18 -7.5919 2.00000
19 -7.1279 2.00000
20 -6.9413 2.00000
21 -6.7603 2.00000
22 -6.4513 2.00001
23 -6.3146 2.00066
24 -6.1007 2.03757
25 -5.9096 1.94556
26 -0.1504 0.00000
27 0.0472 0.00000
28 0.4619 0.00000
29 0.6728 0.00000
30 0.8459 0.00000
31 1.0150 0.00000
32 1.1400 0.00000
33 1.4434 0.00000
34 1.4986 0.00000
35 1.6971 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1658 2.00000
2 -23.9565 2.00000
3 -23.5434 2.00000
4 -23.2785 2.00000
5 -14.1111 2.00000
6 -13.5069 2.00000
7 -12.7724 2.00000
8 -11.6671 2.00000
9 -10.5721 2.00000
10 -9.7821 2.00000
11 -9.4325 2.00000
12 -9.2313 2.00000
13 -8.9533 2.00000
14 -8.5345 2.00000
15 -8.4444 2.00000
16 -8.1596 2.00000
17 -7.8333 2.00000
18 -7.5926 2.00000
19 -7.1293 2.00000
20 -6.9399 2.00000
21 -6.7626 2.00000
22 -6.4485 2.00001
23 -6.3180 2.00060
24 -6.1017 2.03714
25 -5.9160 1.96464
26 -0.1663 0.00000
27 0.1569 0.00000
28 0.4448 0.00000
29 0.6873 0.00000
30 0.7448 0.00000
31 1.0921 0.00000
32 1.1906 0.00000
33 1.4361 0.00000
34 1.5168 0.00000
35 1.6955 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1658 2.00000
2 -23.9565 2.00000
3 -23.5433 2.00000
4 -23.2784 2.00000
5 -14.1102 2.00000
6 -13.5071 2.00000
7 -12.7742 2.00000
8 -11.6669 2.00000
9 -10.5688 2.00000
10 -9.7805 2.00000
11 -9.4333 2.00000
12 -9.2335 2.00000
13 -8.9525 2.00000
14 -8.5355 2.00000
15 -8.4478 2.00000
16 -8.1586 2.00000
17 -7.8364 2.00000
18 -7.5918 2.00000
19 -7.1297 2.00000
20 -6.9421 2.00000
21 -6.7602 2.00000
22 -6.4511 2.00001
23 -6.3159 2.00064
24 -6.0951 2.04003
25 -5.9140 1.95882
26 -0.1416 0.00000
27 0.1187 0.00000
28 0.5799 0.00000
29 0.7041 0.00000
30 0.8837 0.00000
31 0.9216 0.00000
32 1.1931 0.00000
33 1.2827 0.00000
34 1.5362 0.00000
35 1.5629 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1657 2.00000
2 -23.9565 2.00000
3 -23.5433 2.00000
4 -23.2786 2.00000
5 -14.1103 2.00000
6 -13.5067 2.00000
7 -12.7743 2.00000
8 -11.6673 2.00000
9 -10.5689 2.00000
10 -9.7816 2.00000
11 -9.4323 2.00000
12 -9.2334 2.00000
13 -8.9523 2.00000
14 -8.5339 2.00000
15 -8.4490 2.00000
16 -8.1600 2.00000
17 -7.8360 2.00000
18 -7.5921 2.00000
19 -7.1289 2.00000
20 -6.9401 2.00000
21 -6.7593 2.00000
22 -6.4518 2.00001
23 -6.3150 2.00065
24 -6.1010 2.03745
25 -5.9099 1.94642
26 -0.1078 0.00000
27 0.0918 0.00000
28 0.4664 0.00000
29 0.6968 0.00000
30 0.8441 0.00000
31 1.0032 0.00000
32 1.1263 0.00000
33 1.2513 0.00000
34 1.5481 0.00000
35 1.7538 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1656 2.00000
2 -23.9565 2.00000
3 -23.5433 2.00000
4 -23.2786 2.00000
5 -14.1110 2.00000
6 -13.5070 2.00000
7 -12.7724 2.00000
8 -11.6670 2.00000
9 -10.5713 2.00000
10 -9.7814 2.00000
11 -9.4344 2.00000
12 -9.2316 2.00000
13 -8.9526 2.00000
14 -8.5342 2.00000
15 -8.4434 2.00000
16 -8.1593 2.00000
17 -7.8341 2.00000
18 -7.5927 2.00000
19 -7.1308 2.00000
20 -6.9410 2.00000
21 -6.7624 2.00000
22 -6.4483 2.00001
23 -6.3193 2.00058
24 -6.0960 2.03963
25 -5.9203 1.97625
26 -0.1555 0.00000
27 0.2224 0.00000
28 0.6090 0.00000
29 0.6689 0.00000
30 0.8749 0.00000
31 0.9309 0.00000
32 1.1845 0.00000
33 1.2874 0.00000
34 1.4430 0.00000
35 1.6003 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1653 2.00000
2 -23.9561 2.00000
3 -23.5430 2.00000
4 -23.2782 2.00000
5 -14.1101 2.00000
6 -13.5067 2.00000
7 -12.7740 2.00000
8 -11.6668 2.00000
9 -10.5680 2.00000
10 -9.7806 2.00000
11 -9.4340 2.00000
12 -9.2333 2.00000
13 -8.9513 2.00000
14 -8.5332 2.00000
15 -8.4475 2.00000
16 -8.1593 2.00000
17 -7.8362 2.00000
18 -7.5915 2.00000
19 -7.1301 2.00000
20 -6.9404 2.00000
21 -6.7585 2.00000
22 -6.4513 2.00001
23 -6.3158 2.00064
24 -6.0948 2.04019
25 -5.9139 1.95862
26 -0.1058 0.00000
27 0.1572 0.00000
28 0.5843 0.00000
29 0.6324 0.00000
30 0.9581 0.00000
31 1.0181 0.00000
32 1.1839 0.00000
33 1.3310 0.00000
34 1.5128 0.00000
35 1.6227 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
13.681 -16.763 -0.043 -0.022 0.003 0.054 0.027 -0.003
-16.763 20.569 0.054 0.028 -0.003 -0.068 -0.035 0.004
-0.043 0.054 -10.248 0.010 -0.036 12.658 -0.014 0.048
-0.022 0.028 0.010 -10.249 0.059 -0.014 12.661 -0.078
0.003 -0.003 -0.036 0.059 -10.354 0.048 -0.078 12.800
0.054 -0.068 12.658 -0.014 0.048 -15.556 0.019 -0.065
0.027 -0.035 -0.014 12.661 -0.078 0.019 -15.558 0.105
-0.003 0.004 0.048 -0.078 12.800 -0.065 0.105 -15.745
total augmentation occupancy for first ion, spin component: 1
3.020 0.578 0.151 0.075 -0.008 0.061 0.030 -0.003
0.578 0.141 0.138 0.070 -0.008 0.028 0.014 -0.001
0.151 0.138 2.269 -0.017 0.072 0.278 -0.013 0.049
0.075 0.070 -0.017 2.289 -0.121 -0.013 0.284 -0.081
-0.008 -0.008 0.072 -0.121 2.480 0.049 -0.081 0.423
0.061 0.028 0.278 -0.013 0.049 0.038 -0.004 0.014
0.030 0.014 -0.013 0.284 -0.081 -0.004 0.041 -0.023
-0.003 -0.001 0.049 -0.081 0.423 0.014 -0.023 0.080
------------------------ 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 -12.71495 967.06461 -100.43492 -67.46746 -28.11940 -582.83312
Hartree 730.08948 1384.40642 709.65842 -58.09308 -6.25116 -422.04240
E(xc) -204.07736 -203.24588 -204.31013 0.06952 -0.03735 -0.35046
Local -1298.32964 -2901.02111 -1204.57102 132.74373 30.15165 991.45705
n-local 16.93853 15.84289 15.79513 -0.34762 -1.11067 0.32894
augment 7.37413 6.43894 8.33358 -0.47558 0.33266 0.51405
Kinetic 749.72345 717.63899 765.27003 -5.98145 5.15285 12.67804
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4633096 -5.3420823 -2.7258497 0.4480693 0.1185823 -0.2479017
in kB -5.5488361 -8.5589632 -4.3672947 0.7178865 0.1899899 -0.3971825
external PRESSURE = -6.1583647 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
-----------------------------------------------------------------------------------------------
-.277E+02 0.179E+03 0.645E+02 0.287E+02 -.197E+03 -.734E+02 -.112E+01 0.173E+02 0.885E+01 0.248E-03 -.727E-03 0.574E-04
-.731E+02 -.454E+02 0.130E+03 0.746E+02 0.420E+02 -.144E+03 -.201E+01 0.347E+01 0.143E+02 0.132E-03 0.240E-03 0.193E-03
0.155E+02 0.475E+02 -.119E+03 -.252E+01 -.479E+02 0.126E+03 -.130E+02 0.498E+00 -.698E+01 0.128E-03 -.215E-03 0.396E-03
0.944E+02 -.158E+03 0.124E+02 -.122E+03 0.159E+03 -.263E+02 0.282E+02 0.746E+00 0.131E+02 -.536E-04 0.551E-03 0.297E-03
0.119E+03 0.131E+03 0.451E+01 -.122E+03 -.133E+03 -.448E+01 0.267E+01 0.185E+01 0.134E+00 -.240E-04 -.969E-04 0.364E-03
-.161E+03 0.627E+02 0.153E+02 0.164E+03 -.644E+02 -.143E+02 -.339E+01 0.221E+01 -.124E+01 0.198E-03 -.548E-03 0.247E-03
0.745E+02 -.192E+02 -.151E+03 -.761E+02 0.200E+02 0.154E+03 0.143E+01 -.155E+01 -.284E+01 0.114E-03 -.773E-04 -.275E-04
-.248E+01 -.133E+03 0.444E+02 0.413E+01 0.138E+03 -.447E+02 -.503E+00 -.580E+01 0.492E+00 -.345E-04 0.687E-03 -.191E-06
0.127E+02 0.430E+02 -.244E+02 -.129E+02 -.458E+02 0.261E+02 0.235E+00 0.264E+01 -.178E+01 -.394E-04 -.110E-03 0.575E-04
0.440E+02 0.111E+02 0.292E+02 -.465E+02 -.108E+02 -.313E+02 0.242E+01 -.322E+00 0.203E+01 -.777E-04 -.524E-04 0.310E-04
-.334E+02 0.281E+02 0.315E+02 0.350E+02 -.298E+02 -.338E+02 -.157E+01 0.173E+01 0.221E+01 0.545E-04 -.132E-03 -.235E-04
-.409E+02 0.194E+01 -.324E+02 0.426E+02 -.144E+01 0.349E+02 -.174E+01 -.462E+00 -.259E+01 0.799E-04 -.484E-04 0.809E-04
0.482E+02 0.377E+01 -.200E+02 -.511E+02 -.422E+01 0.204E+02 0.306E+01 0.535E+00 -.394E+00 -.629E-04 -.233E-04 0.287E-04
-.128E+02 -.884E+01 -.468E+02 0.144E+02 0.927E+01 0.496E+02 -.161E+01 -.348E+00 -.273E+01 0.332E-04 0.161E-04 0.629E-04
0.285E+02 -.241E+02 0.224E+02 -.317E+02 0.248E+02 -.231E+02 0.283E+01 -.117E+01 0.801E+00 0.268E-04 0.113E-03 -.230E-05
-.239E+02 -.274E+02 0.286E+02 0.259E+02 0.288E+02 -.307E+02 -.187E+01 -.143E+01 0.204E+01 -.108E-04 0.120E-03 -.174E-04
-.205E+02 -.292E+02 -.236E+02 0.212E+02 0.301E+02 0.262E+02 -.808E+00 -.106E+01 -.263E+01 -.243E-04 0.116E-03 0.220E-04
-.496E+02 -.772E+02 0.947E+01 0.537E+02 0.811E+02 -.104E+02 -.499E+01 -.529E+01 0.149E+01 -.123E-04 0.474E-04 0.431E-04
-----------------------------------------------------------------------------------------------
-.827E+01 -.135E+02 -.242E+02 -.995E-13 0.426E-13 -.995E-13 0.826E+01 0.135E+02 0.242E+02 0.675E-03 -.139E-03 0.181E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67588 2.44660 4.71398 -0.064464 -0.163927 -0.046000
5.63152 4.74844 3.65103 -0.453015 0.143506 0.078484
3.31403 3.78901 6.57865 0.018967 0.111296 0.042259
2.72326 6.43119 6.33401 0.782570 1.777003 -0.882847
3.27299 2.50775 5.55829 0.006725 0.210447 0.161660
6.02670 3.28406 4.32151 -0.051895 0.507708 -0.199602
2.66740 5.12951 7.29240 -0.166965 -0.707942 0.240467
5.23613 6.36360 3.70010 1.146306 -0.036132 0.107372
3.16313 1.27411 6.37465 -0.004990 -0.114867 -0.021556
2.13794 2.65368 4.60923 -0.034962 -0.037254 -0.055004
6.75610 2.48894 3.30062 -0.018325 0.055912 -0.002889
6.84750 3.50665 5.54602 -0.014636 0.035779 -0.022791
1.20685 4.87131 7.48841 0.162766 0.082753 0.050783
3.41509 5.30397 8.56122 0.036777 0.081695 0.087019
3.88368 6.85358 3.33909 -0.345852 -0.509534 0.055806
6.13111 7.04401 2.72325 0.079545 -0.013187 -0.039914
5.59236 6.90001 5.06383 -0.193119 -0.074406 -0.065788
3.41919 7.12876 6.15427 -0.885432 -1.348850 0.512539
-----------------------------------------------------------------------------------
total drift: -0.005945 -0.006049 0.003464
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1967532301 eV
energy without entropy= -90.2179657987 energy(sigma->0) = -90.20382409
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.978 0.005 4.219
2 1.231 2.964 0.004 4.199
3 1.234 2.978 0.004 4.217
4 1.235 2.959 0.008 4.202
5 0.672 0.961 0.311 1.944
6 0.670 0.949 0.302 1.921
7 0.672 0.965 0.315 1.952
8 0.682 0.968 0.198 1.849
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 0.152 0.001 0.000 0.152
14 0.153 0.001 0.000 0.154
15 0.150 0.001 0.000 0.151
16 0.152 0.001 0.000 0.152
17 0.150 0.001 0.000 0.150
18 0.142 0.005 0.000 0.147
--------------------------------------------------
tot 9.14 15.73 1.15 26.02
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 162.149
User time (sec): 160.885
System time (sec): 1.264
Elapsed time (sec): 162.293
Maximum memory used (kb): 885036.
Average memory used (kb): N/A
Minor page faults: 178762
Major page faults: 0
Voluntary context switches: 3546