iterations/neb0_image04_iter4_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 20:38:09
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 0.470 0.234 0.481- 6 1.62 5 1.65
2 0.563 0.465 0.378- 8 1.64 6 1.67
3 0.332 0.365 0.662- 5 1.57 7 1.69
4 0.312 0.636 0.592- 18 1.25 7 1.76
5 0.331 0.238 0.569- 9 1.48 10 1.48 3 1.57 1 1.65
6 0.603 0.314 0.438- 11 1.48 12 1.48 1 1.62 2 1.67
7 0.273 0.515 0.714- 14 1.43 13 1.45 3 1.69 4 1.76
8 0.518 0.622 0.400- 17 1.44 16 1.45 2 1.64
9 0.327 0.119 0.657- 5 1.48
10 0.216 0.242 0.476- 5 1.48
11 0.669 0.240 0.328- 6 1.48
12 0.692 0.333 0.555- 6 1.48
13 0.129 0.504 0.715- 7 1.45
14 0.343 0.546 0.835- 7 1.43
15 0.362 0.767 0.362-
16 0.569 0.695 0.286- 8 1.45
17 0.579 0.680 0.518- 8 1.44
18 0.324 0.758 0.566- 4 1.25
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)
0.469506770 0.233527550 0.481050100
0.563257230 0.465190760 0.377655650
0.331546080 0.364845180 0.662245770
0.311562280 0.635767540 0.591722240
0.330575550 0.238179150 0.569102300
0.603228050 0.314307690 0.437862130
0.272743130 0.515059380 0.713890460
0.518481550 0.621695320 0.400166880
0.327051490 0.118942590 0.656760650
0.215560390 0.241934330 0.475679510
0.668786830 0.239883960 0.328391630
0.692291870 0.332905520 0.554780650
0.128610160 0.503647040 0.715484940
0.343300390 0.546406640 0.834665740
0.361888160 0.767186620 0.362465730
0.568930120 0.694971740 0.285521670
0.578548080 0.680303670 0.517719800
0.324218000 0.757763260 0.565892130
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)
0.46950677 0.23352755 0.48105010
0.56325723 0.46519076 0.37765565
0.33154608 0.36484518 0.66224577
0.31156228 0.63576754 0.59172224
0.33057555 0.23817915 0.56910230
0.60322805 0.31430769 0.43786213
0.27274313 0.51505938 0.71389046
0.51848155 0.62169532 0.40016688
0.32705149 0.11894259 0.65676065
0.21556039 0.24193433 0.47567951
0.66878683 0.23988396 0.32839163
0.69229187 0.33290552 0.55478065
0.12861016 0.50364704 0.71548494
0.34330039 0.54640664 0.83466574
0.36188816 0.76718662 0.36246573
0.56893012 0.69497174 0.28552167
0.57854808 0.68030367 0.51771980
0.32421800 0.75776326 0.56589213
position of ions in cartesian coordinates (Angst):
4.69506770 2.33527550 4.81050100
5.63257230 4.65190760 3.77655650
3.31546080 3.64845180 6.62245770
3.11562280 6.35767540 5.91722240
3.30575550 2.38179150 5.69102300
6.03228050 3.14307690 4.37862130
2.72743130 5.15059380 7.13890460
5.18481550 6.21695320 4.00166880
3.27051490 1.18942590 6.56760650
2.15560390 2.41934330 4.75679510
6.68786830 2.39883960 3.28391630
6.92291870 3.32905520 5.54780650
1.28610160 5.03647040 7.15484940
3.43300390 5.46406640 8.34665740
3.61888160 7.67186620 3.62465730
5.68930120 6.94971740 2.85521670
5.78548080 6.80303670 5.17719800
3.24218000 7.57763260 5.65892130
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
Maximum index for augmentation-charges 4070 (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) : 0.3628340E+03 (-0.1421516E+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 = 885.69587808
-Hartree energ DENC = -2693.10905150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.14277427
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.02069645
eigenvalues EBANDS = -261.59971216
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.83401023 eV
energy without entropy = 362.85470668 energy(sigma->0) = 362.84090905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3563797E+03 (-0.3439194E+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 = 885.69587808
-Hartree energ DENC = -2693.10905150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.14277427
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00479677
eigenvalues EBANDS = -618.00494401
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6.45427160 eV
energy without entropy = 6.44947483 energy(sigma->0) = 6.45267268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.9790280E+02 (-0.9736697E+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 = 885.69587808
-Hartree energ DENC = -2693.10905150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.14277427
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01265514
eigenvalues EBANDS = -715.91560719
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.44853321 eV
energy without entropy = -91.46118835 energy(sigma->0) = -91.45275159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4580686E+01 (-0.4564257E+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 = 885.69587808
-Hartree energ DENC = -2693.10905150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.14277427
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159666
eigenvalues EBANDS = -720.49523483
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.02921932 eV
energy without entropy = -96.04081599 energy(sigma->0) = -96.03308488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9906927E-01 (-0.9902639E-01)
number of electron 49.9999985 magnetization
augmentation part 2.6420386 magnetization
Broyden mixing:
rms(total) = 0.21967E+01 rms(broyden)= 0.21956E+01
rms(prec ) = 0.27162E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 885.69587808
-Hartree energ DENC = -2693.10905150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.14277427
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159651
eigenvalues EBANDS = -720.59430394
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.12828859 eV
energy without entropy = -96.13988509 energy(sigma->0) = -96.13215409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8518625E+01 (-0.3104222E+01)
number of electron 49.9999991 magnetization
augmentation part 2.0354495 magnetization
Broyden mixing:
rms(total) = 0.11475E+01 rms(broyden)= 0.11471E+01
rms(prec ) = 0.12831E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1160
1.1160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 885.69587808
-Hartree energ DENC = -2793.30897010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.67974565
PAW double counting = 3038.93653803 -2977.27168809
entropy T*S EENTRO = 0.01160001
eigenvalues EBANDS = -616.98791873
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.60966396 eV
energy without entropy = -87.62126397 energy(sigma->0) = -87.61353063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8377693E+00 (-0.1725918E+00)
number of electron 49.9999991 magnetization
augmentation part 1.9837110 magnetization
Broyden mixing:
rms(total) = 0.48906E+00 rms(broyden)= 0.48899E+00
rms(prec ) = 0.59696E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2692
1.0391 1.4993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 885.69587808
-Hartree energ DENC = -2811.45221682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.27424662
PAW double counting = 4460.53435653 -4398.89629761
entropy T*S EENTRO = 0.01160248
eigenvalues EBANDS = -599.57461516
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.77189469 eV
energy without entropy = -86.78349717 energy(sigma->0) = -86.77576219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3835930E+00 (-0.7578333E-01)
number of electron 49.9999991 magnetization
augmentation part 1.9971243 magnetization
Broyden mixing:
rms(total) = 0.16413E+00 rms(broyden)= 0.16411E+00
rms(prec ) = 0.22125E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4322
2.1159 1.0903 1.0903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 885.69587808
-Hartree energ DENC = -2828.05078379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.61049760
PAW double counting = 5236.10676384 -5174.49549850
entropy T*S EENTRO = 0.01160251
eigenvalues EBANDS = -583.90191261
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.38830167 eV
energy without entropy = -86.39990418 energy(sigma->0) = -86.39216918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.6745855E-01 (-0.1343851E-01)
number of electron 49.9999991 magnetization
augmentation part 1.9969418 magnetization
Broyden mixing:
rms(total) = 0.51850E-01 rms(broyden)= 0.51820E-01
rms(prec ) = 0.91897E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4584
2.2735 1.0620 1.0620 1.4360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 885.69587808
-Hartree energ DENC = -2842.14437506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.47579909
PAW double counting = 5463.25393170 -5401.69146715
entropy T*S EENTRO = 0.01160328
eigenvalues EBANDS = -570.55736424
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.32084313 eV
energy without entropy = -86.33244640 energy(sigma->0) = -86.32471088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8322545E-02 (-0.3255975E-02)
number of electron 49.9999991 magnetization
augmentation part 1.9924718 magnetization
Broyden mixing:
rms(total) = 0.28419E-01 rms(broyden)= 0.28408E-01
rms(prec ) = 0.56793E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3981
2.2621 1.8168 1.0448 1.0448 0.8220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 885.69587808
-Hartree energ DENC = -2848.55986844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.75620784
PAW double counting = 5497.12227416 -5435.56945794
entropy T*S EENTRO = 0.01160419
eigenvalues EBANDS = -564.40430967
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.31252058 eV
energy without entropy = -86.32412477 energy(sigma->0) = -86.31638864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1062707E-02 (-0.6269522E-03)
number of electron 49.9999991 magnetization
augmentation part 1.9902020 magnetization
Broyden mixing:
rms(total) = 0.17704E-01 rms(broyden)= 0.17700E-01
rms(prec ) = 0.41037E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4641
2.5161 2.1892 0.9421 0.9421 1.0975 1.0975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 885.69587808
-Hartree energ DENC = -2850.66146742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.80245784
PAW double counting = 5478.96539741 -5417.40479277
entropy T*S EENTRO = 0.01160425
eigenvalues EBANDS = -562.35781187
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.31358329 eV
energy without entropy = -86.32518753 energy(sigma->0) = -86.31745137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 660
total energy-change (2. order) :-0.3469936E-02 (-0.6394980E-03)
number of electron 49.9999991 magnetization
augmentation part 1.9937659 magnetization
Broyden mixing:
rms(total) = 0.12069E-01 rms(broyden)= 0.12062E-01
rms(prec ) = 0.25975E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5216
2.6390 2.6390 1.3738 0.9957 0.9957 1.0042 1.0042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 885.69587808
-Hartree energ DENC = -2853.23195790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.85305789
PAW double counting = 5453.75277286 -5392.17198777
entropy T*S EENTRO = 0.01160420
eigenvalues EBANDS = -559.86157178
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.31705322 eV
energy without entropy = -86.32865743 energy(sigma->0) = -86.32092129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 705
total energy-change (2. order) :-0.4427252E-02 (-0.1624083E-03)
number of electron 49.9999991 magnetization
augmentation part 1.9939329 magnetization
Broyden mixing:
rms(total) = 0.75147E-02 rms(broyden)= 0.75138E-02
rms(prec ) = 0.14469E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6502
3.5821 2.5395 2.1063 0.9759 1.0365 1.0365 0.9623 0.9623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 885.69587808
-Hartree energ DENC = -2855.26894394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.87877875
PAW double counting = 5437.51451578 -5375.92581396
entropy T*S EENTRO = 0.01160440
eigenvalues EBANDS = -557.86265077
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.32148048 eV
energy without entropy = -86.33308487 energy(sigma->0) = -86.32534861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.2837221E-02 (-0.1829201E-03)
number of electron 49.9999991 magnetization
augmentation part 1.9911783 magnetization
Broyden mixing:
rms(total) = 0.65845E-02 rms(broyden)= 0.65807E-02
rms(prec ) = 0.10204E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6030
3.9606 2.4849 2.1567 0.9702 0.9702 1.1170 1.0060 1.0060 0.7552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 885.69587808
-Hartree energ DENC = -2856.77638423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.92222331
PAW double counting = 5451.25313843 -5389.66702404
entropy T*S EENTRO = 0.01160451
eigenvalues EBANDS = -556.39890496
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.32431770 eV
energy without entropy = -86.33592221 energy(sigma->0) = -86.32818587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1751430E-02 (-0.8275259E-04)
number of electron 49.9999991 magnetization
augmentation part 1.9925498 magnetization
Broyden mixing:
rms(total) = 0.36375E-02 rms(broyden)= 0.36339E-02
rms(prec ) = 0.61213E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6254
4.4112 2.4583 2.2394 0.9673 1.0817 1.0817 1.0314 1.0314 0.9758 0.9758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 885.69587808
-Hartree energ DENC = -2856.70896006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.90435259
PAW double counting = 5445.68308690 -5384.09298972
entropy T*S EENTRO = 0.01160441
eigenvalues EBANDS = -556.45419253
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.32606913 eV
energy without entropy = -86.33767354 energy(sigma->0) = -86.32993726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1389156E-02 (-0.3041454E-04)
number of electron 49.9999991 magnetization
augmentation part 1.9930140 magnetization
Broyden mixing:
rms(total) = 0.28788E-02 rms(broyden)= 0.28777E-02
rms(prec ) = 0.43755E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8149
6.1651 2.7959 2.3209 1.9114 0.9480 0.9942 0.9942 1.0054 1.0054 0.9115
0.9115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 885.69587808
-Hartree energ DENC = -2856.89225973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.90365438
PAW double counting = 5446.15195776 -5384.56238064
entropy T*S EENTRO = 0.01160445
eigenvalues EBANDS = -556.27106378
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.32745828 eV
energy without entropy = -86.33906273 energy(sigma->0) = -86.33132643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.7382811E-03 (-0.1012271E-04)
number of electron 49.9999991 magnetization
augmentation part 1.9927548 magnetization
Broyden mixing:
rms(total) = 0.15560E-02 rms(broyden)= 0.15554E-02
rms(prec ) = 0.24137E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7904
6.2273 2.7458 2.4790 1.8717 1.1034 0.8920 1.0079 1.0079 1.0671 1.0671
1.0080 1.0080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 885.69587808
-Hartree energ DENC = -2856.95801432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.90144976
PAW double counting = 5446.79659506 -5385.20766889
entropy T*S EENTRO = 0.01160447
eigenvalues EBANDS = -556.20319192
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.32819656 eV
energy without entropy = -86.33980103 energy(sigma->0) = -86.33206472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.5802059E-03 (-0.1458732E-04)
number of electron 49.9999991 magnetization
augmentation part 1.9923924 magnetization
Broyden mixing:
rms(total) = 0.15613E-02 rms(broyden)= 0.15597E-02
rms(prec ) = 0.21332E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8695
6.9558 3.3010 2.5912 2.1323 1.5235 0.9750 0.9750 1.0047 1.0047 1.0101
1.0101 0.9788 0.8417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 885.69587808
-Hartree energ DENC = -2856.98709212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.90232419
PAW double counting = 5448.74599177 -5387.15714649
entropy T*S EENTRO = 0.01160447
eigenvalues EBANDS = -556.17548786
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.32877677 eV
energy without entropy = -86.34038124 energy(sigma->0) = -86.33264493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 565
total energy-change (2. order) :-0.2048358E-03 (-0.2308934E-05)
number of electron 49.9999991 magnetization
augmentation part 1.9924691 magnetization
Broyden mixing:
rms(total) = 0.99322E-03 rms(broyden)= 0.99314E-03
rms(prec ) = 0.12886E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8790
7.1617 3.6438 2.4342 2.4342 1.8136 1.0123 1.0123 0.9878 0.9878 1.0252
1.0252 0.9236 0.9224 0.9224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 885.69587808
-Hartree energ DENC = -2856.96340325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.90036037
PAW double counting = 5448.49082727 -5386.90188507
entropy T*S EENTRO = 0.01160447
eigenvalues EBANDS = -556.19751467
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.32898160 eV
energy without entropy = -86.34058607 energy(sigma->0) = -86.33284976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 554
total energy-change (2. order) :-0.8079516E-04 (-0.3293065E-05)
number of electron 49.9999991 magnetization
augmentation part 1.9925088 magnetization
Broyden mixing:
rms(total) = 0.35578E-03 rms(broyden)= 0.35393E-03
rms(prec ) = 0.49644E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8499
7.3028 3.8307 2.4338 2.4338 1.7114 1.0430 1.0430 0.9806 0.9806 1.0776
1.0776 0.9971 0.9971 0.9197 0.9197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 885.69587808
-Hartree energ DENC = -2856.95707781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.90017309
PAW double counting = 5448.16848136 -5386.57955957
entropy T*S EENTRO = 0.01160447
eigenvalues EBANDS = -556.20371322
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.32906240 eV
energy without entropy = -86.34066687 energy(sigma->0) = -86.33293056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 482
total energy-change (2. order) :-0.3282747E-04 (-0.3427404E-06)
number of electron 49.9999991 magnetization
augmentation part 1.9925145 magnetization
Broyden mixing:
rms(total) = 0.15642E-03 rms(broyden)= 0.15630E-03
rms(prec ) = 0.25206E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9232
7.6977 4.4515 2.5726 2.5726 1.8317 1.8317 1.0342 1.0342 0.9902 0.9902
1.0275 1.0275 0.9621 0.9621 0.8928 0.8928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 885.69587808
-Hartree energ DENC = -2856.95019992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.89995279
PAW double counting = 5447.76763767 -5386.17880623
entropy T*S EENTRO = 0.01160447
eigenvalues EBANDS = -556.21031329
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.32909523 eV
energy without entropy = -86.34069970 energy(sigma->0) = -86.33296339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.2606911E-04 (-0.4270519E-06)
number of electron 49.9999991 magnetization
augmentation part 1.9925298 magnetization
Broyden mixing:
rms(total) = 0.16399E-03 rms(broyden)= 0.16386E-03
rms(prec ) = 0.22311E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8742
7.6999 4.5794 2.6794 2.5395 2.0407 1.6863 0.9872 0.9872 1.0022 1.0022
0.9161 0.9140 0.9140 1.0108 1.0108 0.9455 0.9455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 885.69587808
-Hartree energ DENC = -2856.94728853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.89993733
PAW double counting = 5447.46405253 -5385.87526189
entropy T*S EENTRO = 0.01160447
eigenvalues EBANDS = -556.21319448
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.32912130 eV
energy without entropy = -86.34072577 energy(sigma->0) = -86.33298945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4117800E-05 (-0.6647547E-07)
number of electron 49.9999991 magnetization
augmentation part 1.9925298 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 885.69587808
-Hartree energ DENC = -2856.94885522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.90004846
PAW double counting = 5447.47035733 -5385.88157069
entropy T*S EENTRO = 0.01160447
eigenvalues EBANDS = -556.21173904
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.32912541 eV
energy without entropy = -86.34072989 energy(sigma->0) = -86.33299357
--------------------------------------------------------------------------------------------------------
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 -79.7524 2 -80.0422 3 -79.9327 4 -79.1290 5 -93.0260
6 -93.2784 7 -93.4459 8 -93.3240 9 -39.6347 10 -39.6387
11 -39.8535 12 -39.8315 13 -40.1732 14 -40.2858 15 -38.3672
16 -39.4379 17 -40.0394 18 -42.1587
E-fermi : -4.5517 XC(G=0): -2.6826 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3627 2.00000
2 -23.9954 2.00000
3 -23.5481 2.00000
4 -22.1551 2.00000
5 -14.2284 2.00000
6 -13.4988 2.00000
7 -12.4401 2.00000
8 -10.9847 2.00000
9 -10.5032 2.00000
10 -9.9343 2.00000
11 -9.5517 2.00000
12 -9.4087 2.00000
13 -9.0946 2.00000
14 -8.7421 2.00000
15 -8.5929 2.00000
16 -8.1409 2.00000
17 -7.8913 2.00000
18 -7.4629 2.00000
19 -7.1553 2.00000
20 -6.8907 2.00000
21 -6.5945 2.00000
22 -6.3653 2.00000
23 -6.1078 2.00000
24 -5.7307 2.00000
25 -4.7165 1.99189
26 -1.7859 -0.00000
27 -0.6285 -0.00000
28 0.1361 -0.00000
29 0.4867 -0.00000
30 0.5573 -0.00000
31 0.7121 -0.00000
32 1.0483 0.00000
33 1.3031 0.00000
34 1.4952 0.00000
35 1.6392 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3631 2.00000
2 -23.9960 2.00000
3 -23.5486 2.00000
4 -22.1556 2.00000
5 -14.2286 2.00000
6 -13.4991 2.00000
7 -12.4406 2.00000
8 -10.9846 2.00000
9 -10.5026 2.00000
10 -9.9355 2.00000
11 -9.5531 2.00000
12 -9.4097 2.00000
13 -9.0938 2.00000
14 -8.7420 2.00000
15 -8.5931 2.00000
16 -8.1417 2.00000
17 -7.8929 2.00000
18 -7.4638 2.00000
19 -7.1581 2.00000
20 -6.8916 2.00000
21 -6.5949 2.00000
22 -6.3635 2.00000
23 -6.1095 2.00000
24 -5.7336 2.00000
25 -4.7174 1.99401
26 -1.7821 -0.00000
27 -0.6321 -0.00000
28 0.3051 -0.00000
29 0.5158 -0.00000
30 0.6185 -0.00000
31 0.6662 -0.00000
32 0.9696 0.00000
33 1.0418 0.00000
34 1.4450 0.00000
35 1.5737 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3632 2.00000
2 -23.9958 2.00000
3 -23.5487 2.00000
4 -22.1556 2.00000
5 -14.2278 2.00000
6 -13.4988 2.00000
7 -12.4431 2.00000
8 -10.9889 2.00000
9 -10.4961 2.00000
10 -9.9272 2.00000
11 -9.5515 2.00000
12 -9.4188 2.00000
13 -9.0936 2.00000
14 -8.7513 2.00000
15 -8.5950 2.00000
16 -8.1442 2.00000
17 -7.8918 2.00000
18 -7.4586 2.00000
19 -7.1536 2.00000
20 -6.8865 2.00000
21 -6.5900 2.00000
22 -6.3676 2.00000
23 -6.1016 2.00000
24 -5.7323 2.00000
25 -4.7225 2.00512
26 -1.7821 -0.00000
27 -0.7321 -0.00000
28 0.1971 -0.00000
29 0.4358 -0.00000
30 0.5535 -0.00000
31 0.9244 0.00000
32 1.0772 0.00000
33 1.2269 0.00000
34 1.2568 0.00000
35 1.5796 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3633 2.00000
2 -23.9959 2.00000
3 -23.5486 2.00000
4 -22.1556 2.00000
5 -14.2287 2.00000
6 -13.4990 2.00000
7 -12.4406 2.00000
8 -10.9850 2.00000
9 -10.5032 2.00000
10 -9.9345 2.00000
11 -9.5531 2.00000
12 -9.4091 2.00000
13 -9.0945 2.00000
14 -8.7429 2.00000
15 -8.5920 2.00000
16 -8.1437 2.00000
17 -7.8917 2.00000
18 -7.4642 2.00000
19 -7.1548 2.00000
20 -6.8916 2.00000
21 -6.5948 2.00000
22 -6.3654 2.00000
23 -6.1087 2.00000
24 -5.7329 2.00000
25 -4.7175 1.99427
26 -1.7852 -0.00000
27 -0.6360 -0.00000
28 0.3174 -0.00000
29 0.4339 -0.00000
30 0.5434 -0.00000
31 0.8218 0.00000
32 0.9575 0.00000
33 1.1193 0.00000
34 1.3754 0.00000
35 1.6019 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3632 2.00000
2 -23.9958 2.00000
3 -23.5486 2.00000
4 -22.1556 2.00000
5 -14.2278 2.00000
6 -13.4988 2.00000
7 -12.4433 2.00000
8 -10.9884 2.00000
9 -10.4950 2.00000
10 -9.9278 2.00000
11 -9.5525 2.00000
12 -9.4194 2.00000
13 -9.0923 2.00000
14 -8.7508 2.00000
15 -8.5947 2.00000
16 -8.1441 2.00000
17 -7.8927 2.00000
18 -7.4586 2.00000
19 -7.1557 2.00000
20 -6.8867 2.00000
21 -6.5896 2.00000
22 -6.3649 2.00000
23 -6.1028 2.00000
24 -5.7341 2.00000
25 -4.7229 2.00598
26 -1.7796 -0.00000
27 -0.7317 -0.00000
28 0.3212 -0.00000
29 0.5209 -0.00000
30 0.6481 -0.00000
31 0.8390 0.00000
32 1.0373 0.00000
33 1.0706 0.00000
34 1.4037 0.00000
35 1.4463 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3632 2.00000
2 -23.9959 2.00000
3 -23.5487 2.00000
4 -22.1556 2.00000
5 -14.2279 2.00000
6 -13.4986 2.00000
7 -12.4434 2.00000
8 -10.9889 2.00000
9 -10.4958 2.00000
10 -9.9270 2.00000
11 -9.5524 2.00000
12 -9.4188 2.00000
13 -9.0928 2.00000
14 -8.7516 2.00000
15 -8.5936 2.00000
16 -8.1462 2.00000
17 -7.8914 2.00000
18 -7.4591 2.00000
19 -7.1523 2.00000
20 -6.8868 2.00000
21 -6.5896 2.00000
22 -6.3670 2.00000
23 -6.1016 2.00000
24 -5.7337 2.00000
25 -4.7231 2.00642
26 -1.7812 -0.00000
27 -0.7393 -0.00000
28 0.3070 -0.00000
29 0.5193 -0.00000
30 0.5554 -0.00000
31 0.8743 0.00000
32 0.9398 0.00000
33 1.2246 0.00000
34 1.3181 0.00000
35 1.4910 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3631 2.00000
2 -23.9959 2.00000
3 -23.5487 2.00000
4 -22.1556 2.00000
5 -14.2286 2.00000
6 -13.4990 2.00000
7 -12.4407 2.00000
8 -10.9845 2.00000
9 -10.5024 2.00000
10 -9.9353 2.00000
11 -9.5541 2.00000
12 -9.4097 2.00000
13 -9.0932 2.00000
14 -8.7422 2.00000
15 -8.5918 2.00000
16 -8.1438 2.00000
17 -7.8927 2.00000
18 -7.4642 2.00000
19 -7.1567 2.00000
20 -6.8920 2.00000
21 -6.5942 2.00000
22 -6.3628 2.00000
23 -6.1095 2.00000
24 -5.7348 2.00000
25 -4.7181 1.99548
26 -1.7811 -0.00000
27 -0.6362 -0.00000
28 0.3880 -0.00000
29 0.5320 -0.00000
30 0.6066 -0.00000
31 0.8209 0.00000
32 0.9864 0.00000
33 1.1323 0.00000
34 1.2480 0.00000
35 1.4207 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3627 2.00000
2 -23.9956 2.00000
3 -23.5482 2.00000
4 -22.1552 2.00000
5 -14.2277 2.00000
6 -13.4985 2.00000
7 -12.4432 2.00000
8 -10.9879 2.00000
9 -10.4946 2.00000
10 -9.9275 2.00000
11 -9.5530 2.00000
12 -9.4190 2.00000
13 -9.0912 2.00000
14 -8.7506 2.00000
15 -8.5930 2.00000
16 -8.1458 2.00000
17 -7.8920 2.00000
18 -7.4585 2.00000
19 -7.1538 2.00000
20 -6.8867 2.00000
21 -6.5883 2.00000
22 -6.3637 2.00000
23 -6.1021 2.00000
24 -5.7349 2.00000
25 -4.7233 2.00683
26 -1.7783 -0.00000
27 -0.7358 -0.00000
28 0.3896 -0.00000
29 0.5439 -0.00000
30 0.6290 -0.00000
31 0.8977 0.00000
32 1.1389 0.00000
33 1.1767 0.00000
34 1.2734 0.00000
35 1.3834 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
13.689 -16.774 -0.042 -0.020 -0.002 0.053 0.025 0.002
-16.774 20.583 0.054 0.025 0.002 -0.068 -0.032 -0.003
-0.042 0.054 -10.257 0.012 -0.037 12.671 -0.016 0.050
-0.020 0.025 0.012 -10.261 0.062 -0.016 12.677 -0.083
-0.002 0.002 -0.037 0.062 -10.362 0.050 -0.083 12.812
0.053 -0.068 12.671 -0.016 0.050 -15.573 0.022 -0.067
0.025 -0.032 -0.016 12.677 -0.083 0.022 -15.581 0.111
0.002 -0.003 0.050 -0.083 12.812 -0.067 0.111 -15.762
total augmentation occupancy for first ion, spin component: 1
3.030 0.584 0.151 0.067 0.009 0.061 0.028 0.003
0.584 0.143 0.136 0.064 0.005 0.028 0.013 0.001
0.151 0.136 2.272 -0.021 0.075 0.279 -0.016 0.050
0.067 0.064 -0.021 2.302 -0.126 -0.016 0.289 -0.085
0.009 0.005 0.075 -0.126 2.485 0.050 -0.085 0.422
0.061 0.028 0.279 -0.016 0.050 0.038 -0.005 0.014
0.028 0.013 -0.016 0.289 -0.085 -0.005 0.042 -0.024
0.003 0.001 0.050 -0.085 0.422 0.014 -0.024 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 -56.39697 1118.31450 -176.22376 -86.57249 -30.87993 -626.81891
Hartree 710.68144 1517.20648 629.06224 -57.23779 -30.74161 -446.55367
E(xc) -202.63040 -201.55775 -202.82914 -0.22229 -0.26788 -0.54454
Local -1240.88196 -3181.20488 -1046.18035 142.34360 62.02582 1058.87056
n-local 15.51194 19.65083 19.72198 0.93017 2.20738 1.99572
augment 7.79980 5.33729 7.63717 0.18221 -0.01377 0.48973
Kinetic 755.05205 700.37316 759.99960 4.26825 2.98707 12.88307
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3310393 -14.3473172 -1.2791929 3.6916660 5.3170840 0.3219606
in kB -5.3369157 -22.9869464 -2.0494938 5.9147036 8.5189114 0.5158380
external PRESSURE = -10.1244520 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
-----------------------------------------------------------------------------------------------
-.284E+02 0.180E+03 0.638E+02 0.276E+02 -.198E+03 -.720E+02 0.500E+00 0.170E+02 0.814E+01 0.247E-03 -.128E-03 0.163E-03
-.819E+02 -.430E+02 0.141E+03 0.861E+02 0.400E+02 -.158E+03 -.489E+01 0.287E+01 0.172E+02 0.356E-03 0.144E-04 -.377E-03
0.365E+02 0.356E+02 -.148E+03 -.261E+02 -.334E+02 0.161E+03 -.107E+02 0.103E+01 -.113E+02 0.822E-04 -.342E-03 0.265E-04
0.633E+02 -.140E+03 0.517E+01 -.604E+02 0.135E+03 -.232E+02 -.261E+01 0.816E+01 0.180E+02 0.253E-03 0.749E-04 0.272E-03
0.116E+03 0.144E+03 0.216E+01 -.119E+03 -.145E+03 -.934E+00 0.307E+01 -.965E+00 -.243E+01 -.249E-03 -.292E-04 0.421E-03
-.165E+03 0.640E+02 0.262E+02 0.168E+03 -.665E+02 -.251E+02 -.298E+01 0.305E+01 -.132E+01 0.330E-03 0.140E-03 -.144E-03
0.849E+02 -.514E+02 -.132E+03 -.880E+02 0.528E+02 0.137E+03 0.423E+01 -.526E+00 -.781E+01 0.141E-03 -.746E-04 -.440E-05
0.944E+01 -.130E+03 0.418E+02 0.201E+01 0.137E+03 -.433E+02 -.124E+02 -.499E+01 0.634E+00 0.199E-03 0.131E-03 -.105E-03
0.107E+02 0.424E+02 -.281E+02 -.108E+02 -.451E+02 0.300E+02 0.742E-01 0.256E+01 -.193E+01 -.133E-04 -.428E-04 -.616E-05
0.450E+02 0.140E+02 0.281E+02 -.476E+02 -.139E+02 -.302E+02 0.248E+01 -.804E-01 0.202E+01 -.268E-06 -.526E-04 0.666E-04
-.320E+02 0.272E+02 0.348E+02 0.335E+02 -.289E+02 -.374E+02 -.144E+01 0.166E+01 0.243E+01 0.179E-04 -.517E-04 -.391E-04
-.430E+02 0.354E+01 -.308E+02 0.450E+02 -.310E+01 0.335E+02 -.193E+01 -.391E+00 -.254E+01 0.201E-04 -.149E-06 0.201E-04
0.501E+02 -.297E+01 -.151E+02 -.543E+02 0.268E+01 0.153E+02 0.342E+01 0.245E+00 0.555E-01 -.988E-05 -.115E-04 0.290E-04
-.110E+02 -.146E+02 -.478E+02 0.131E+02 0.156E+02 0.517E+02 -.180E+01 -.805E+00 -.292E+01 0.333E-04 0.363E-04 0.133E-04
0.137E+02 -.223E+02 0.213E+02 -.132E+02 0.211E+02 -.208E+02 0.492E+00 -.570E+00 0.331E+00 0.730E-04 0.817E-04 -.138E-04
-.163E+02 -.292E+02 0.348E+02 0.179E+02 0.309E+02 -.381E+02 -.103E+01 -.182E+01 0.259E+01 0.407E-04 0.659E-04 -.266E-04
-.292E+02 -.299E+02 -.231E+02 0.308E+02 0.314E+02 0.267E+02 -.140E+01 -.147E+01 -.270E+01 0.119E-04 0.536E-04 -.137E-04
0.396E+01 -.698E+02 0.657E+01 -.421E+01 0.675E+02 -.632E+01 -.324E+00 -.290E+01 0.783E+00 0.420E-04 0.425E-04 0.399E-04
-----------------------------------------------------------------------------------------------
0.272E+02 -.220E+02 -.192E+02 0.142E-13 -.284E-13 -.711E-13 -.272E+02 0.220E+02 0.192E+02 0.157E-02 -.926E-04 0.322E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69507 2.33528 4.81050 -0.284510 -0.321654 0.017600
5.63257 4.65191 3.77656 -0.718379 -0.137193 0.320019
3.31546 3.64845 6.62246 -0.394831 3.266054 1.725057
3.11562 6.35768 5.91722 0.342923 2.430073 -0.042951
3.30576 2.38179 5.69102 0.078372 -1.684495 -1.197051
6.03228 3.14308 4.37862 -0.071321 0.579878 -0.230705
2.72743 5.15059 7.13890 1.115559 0.879860 -2.795274
5.18482 6.21695 4.00167 -0.919715 2.107616 -0.861760
3.27051 1.18943 6.56761 0.006196 -0.208141 -0.012956
2.15560 2.41934 4.75680 -0.091796 -0.042182 -0.122290
6.68787 2.39884 3.28392 0.061273 -0.001902 -0.095011
6.92292 3.32906 5.54781 0.092645 0.050018 0.100129
1.28610 5.03647 7.15485 -0.738927 -0.051018 0.275992
3.43300 5.46407 8.34666 0.293580 0.136237 0.949390
3.61888 7.67187 3.62466 0.982980 -1.749347 0.823202
5.68930 6.94972 2.85522 0.594497 -0.109864 -0.735639
5.78548 6.80304 5.17720 0.227017 0.013957 0.846513
3.24218 7.57763 5.65892 -0.575564 -5.157899 1.035736
-----------------------------------------------------------------------------------
total drift: -0.005272 -0.002374 -0.018391
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -86.3291254144 eV
energy without entropy= -86.3407298879 energy(sigma->0) = -86.33299357
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.984 0.005 4.225
2 1.237 2.953 0.005 4.195
3 1.235 2.989 0.005 4.229
4 1.247 2.815 0.003 4.066
5 0.677 0.995 0.343 2.016
6 0.674 0.957 0.304 1.935
7 0.677 0.911 0.249 1.837
8 0.685 0.894 0.193 1.773
9 0.154 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.156 0.001 0.000 0.157
14 0.157 0.001 0.000 0.158
15 0.114 0.000 0.000 0.114
16 0.156 0.001 0.000 0.156
17 0.155 0.001 0.000 0.156
18 0.094 0.002 0.000 0.095
--------------------------------------------------
tot 9.11 15.51 1.11 25.73
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 164.178
User time (sec): 163.390
System time (sec): 0.788
Elapsed time (sec): 164.348
Maximum memory used (kb): 897692.
Average memory used (kb): N/A
Minor page faults: 137660
Major page faults: 0
Voluntary context switches: 3272