./iterations/neb0_image04_iter16_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 21:12:27
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 0.229 0.482- 6 1.65 5 1.65
2 0.552 0.470 0.384- 6 1.69 8 1.74
3 0.332 0.371 0.664- 5 1.64 7 1.70
4 0.322 0.638 0.583- 18 0.98 7 1.66
5 0.331 0.236 0.571- 9 1.50 10 1.50 3 1.64 1 1.65
6 0.601 0.318 0.437- 11 1.50 12 1.50 1 1.65 2 1.69
7 0.278 0.528 0.699- 14 1.52 13 1.53 4 1.66 3 1.70
8 0.509 0.637 0.401- 16 1.48 17 1.51 2 1.74
9 0.329 0.115 0.661- 5 1.50
10 0.214 0.237 0.477- 5 1.50
11 0.668 0.239 0.327- 6 1.50
12 0.694 0.330 0.555- 6 1.50
13 0.127 0.509 0.711- 7 1.53
14 0.343 0.551 0.834- 7 1.52
15 0.370 0.760 0.380-
16 0.568 0.693 0.277- 8 1.48
17 0.583 0.678 0.527- 8 1.51
18 0.318 0.734 0.560- 4 0.98
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.469692170 0.228543510 0.481669420
0.551546850 0.469631570 0.383822390
0.332097080 0.370729070 0.664119000
0.321971090 0.638482030 0.583121670
0.331331140 0.235711820 0.571389450
0.601300510 0.317704540 0.437282350
0.278021040 0.527891560 0.698957340
0.509278560 0.637491060 0.401098200
0.328916530 0.114942080 0.660620330
0.214388070 0.237093080 0.476870450
0.667618210 0.239158550 0.327474770
0.693946410 0.330291640 0.555148850
0.126971440 0.508563970 0.711252450
0.343453960 0.551264190 0.834431940
0.370481590 0.759564490 0.379528060
0.567659720 0.693012900 0.277390170
0.583236850 0.678496940 0.526580490
0.318174920 0.733944970 0.560300680
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)
0.46969217 0.22854351 0.48166942
0.55154685 0.46963157 0.38382239
0.33209708 0.37072907 0.66411900
0.32197109 0.63848203 0.58312167
0.33133114 0.23571182 0.57138945
0.60130051 0.31770454 0.43728235
0.27802104 0.52789156 0.69895734
0.50927856 0.63749106 0.40109820
0.32891653 0.11494208 0.66062033
0.21438807 0.23709308 0.47687045
0.66761821 0.23915855 0.32747477
0.69394641 0.33029164 0.55514885
0.12697144 0.50856397 0.71125245
0.34345396 0.55126419 0.83443194
0.37048159 0.75956449 0.37952806
0.56765972 0.69301290 0.27739017
0.58323685 0.67849694 0.52658049
0.31817492 0.73394497 0.56030068
position of ions in cartesian coordinates (Angst):
4.69692170 2.28543510 4.81669420
5.51546850 4.69631570 3.83822390
3.32097080 3.70729070 6.64119000
3.21971090 6.38482030 5.83121670
3.31331140 2.35711820 5.71389450
6.01300510 3.17704540 4.37282350
2.78021040 5.27891560 6.98957340
5.09278560 6.37491060 4.01098200
3.28916530 1.14942080 6.60620330
2.14388070 2.37093080 4.76870450
6.67618210 2.39158550 3.27474770
6.93946410 3.30291640 5.55148850
1.26971440 5.08563970 7.11252450
3.43453960 5.51264190 8.34431940
3.70481590 7.59564490 3.79528060
5.67659720 6.93012900 2.77390170
5.83236850 6.78496940 5.26580490
3.18174920 7.33944970 5.60300680
--------------------------------------------------------------------------------------------------------
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 1343
Maximum index for augmentation-charges 4056 (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 : 632
total energy-change (2. order) : 0.3598552E+03 (-0.1425247E+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 = 909.66235368
-Hartree energ DENC = -2717.30890717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.34580559
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01382941
eigenvalues EBANDS = -264.55504120
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 359.85519949 eV
energy without entropy = 359.86902890 energy(sigma->0) = 359.85980929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3549268E+03 (-0.3425988E+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 = 909.66235368
-Hartree energ DENC = -2717.30890717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.34580559
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01332413
eigenvalues EBANDS = -619.50897173
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.92842249 eV
energy without entropy = 4.91509836 energy(sigma->0) = 4.92398112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9789154E+02 (-0.9741542E+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 = 909.66235368
-Hartree energ DENC = -2717.30890717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.34580559
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01272533
eigenvalues EBANDS = -717.39991598
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.96312056 eV
energy without entropy = -92.97584589 energy(sigma->0) = -92.96736234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4847103E+01 (-0.4831448E+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 = 909.66235368
-Hartree energ DENC = -2717.30890717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.34580559
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159614
eigenvalues EBANDS = -722.24588960
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.81022337 eV
energy without entropy = -97.82181951 energy(sigma->0) = -97.81408875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1074674E+00 (-0.1074115E+00)
number of electron 50.0000116 magnetization
augmentation part 2.6722316 magnetization
Broyden mixing:
rms(total) = 0.21228E+01 rms(broyden)= 0.21216E+01
rms(prec ) = 0.26404E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.66235368
-Hartree energ DENC = -2717.30890717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.34580559
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159600
eigenvalues EBANDS = -722.35335689
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.91769080 eV
energy without entropy = -97.92928680 energy(sigma->0) = -97.92155613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8338335E+01 (-0.3092477E+01)
number of electron 50.0000096 magnetization
augmentation part 2.0905851 magnetization
Broyden mixing:
rms(total) = 0.10947E+01 rms(broyden)= 0.10943E+01
rms(prec ) = 0.12262E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1162
1.1162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.66235368
-Hartree energ DENC = -2816.69412161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.85937984
PAW double counting = 2951.47693385 -2889.78079212
entropy T*S EENTRO = 0.01161433
eigenvalues EBANDS = -619.74987517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.57935599 eV
energy without entropy = -89.59097032 energy(sigma->0) = -89.58322744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7240567E+00 (-0.1636798E+00)
number of electron 50.0000095 magnetization
augmentation part 2.0131628 magnetization
Broyden mixing:
rms(total) = 0.47098E+00 rms(broyden)= 0.47093E+00
rms(prec ) = 0.57913E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2313
1.1238 1.3388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.66235368
-Hartree energ DENC = -2837.41236799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.57868420
PAW double counting = 4285.91735996 -4224.26611090
entropy T*S EENTRO = 0.01164060
eigenvalues EBANDS = -599.98201002
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.85529929 eV
energy without entropy = -88.86693988 energy(sigma->0) = -88.85917949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3635944E+00 (-0.6088877E-01)
number of electron 50.0000096 magnetization
augmentation part 2.0345172 magnetization
Broyden mixing:
rms(total) = 0.17043E+00 rms(broyden)= 0.17042E+00
rms(prec ) = 0.23224E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4419
2.1442 1.0907 1.0907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.66235368
-Hartree energ DENC = -2851.34049392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.73756093
PAW double counting = 4876.94095069 -4815.27703413
entropy T*S EENTRO = 0.01165458
eigenvalues EBANDS = -586.86184794
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.49170492 eV
energy without entropy = -88.50335950 energy(sigma->0) = -88.49558978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8617704E-01 (-0.1354714E-01)
number of electron 50.0000096 magnetization
augmentation part 2.0334019 magnetization
Broyden mixing:
rms(total) = 0.44285E-01 rms(broyden)= 0.44257E-01
rms(prec ) = 0.86069E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4582
2.3589 1.0629 1.0629 1.3483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.66235368
-Hartree energ DENC = -2866.97243986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.72429029
PAW double counting = 5105.36006825 -5043.75253536
entropy T*S EENTRO = 0.01179398
eigenvalues EBANDS = -572.07421004
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.40552788 eV
energy without entropy = -88.41732185 energy(sigma->0) = -88.40945920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.7556009E-02 (-0.3054453E-02)
number of electron 50.0000096 magnetization
augmentation part 2.0262606 magnetization
Broyden mixing:
rms(total) = 0.29867E-01 rms(broyden)= 0.29858E-01
rms(prec ) = 0.56341E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5660
2.3086 2.3086 0.9594 1.1267 1.1267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.66235368
-Hartree energ DENC = -2873.88882428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.02814901
PAW double counting = 5130.60766648 -5069.00980511
entropy T*S EENTRO = 0.01188284
eigenvalues EBANDS = -565.44454569
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.39797187 eV
energy without entropy = -88.40985471 energy(sigma->0) = -88.40193281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4693535E-02 (-0.1822250E-02)
number of electron 50.0000096 magnetization
augmentation part 2.0341031 magnetization
Broyden mixing:
rms(total) = 0.21915E-01 rms(broyden)= 0.21901E-01
rms(prec ) = 0.37853E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4704
2.4564 2.3931 1.0904 1.0904 0.8961 0.8961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.66235368
-Hartree energ DENC = -2876.52235306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.02174846
PAW double counting = 5070.71654313 -5009.08226039
entropy T*S EENTRO = 0.01184788
eigenvalues EBANDS = -562.84569630
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.40266540 eV
energy without entropy = -88.41451328 energy(sigma->0) = -88.40661470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1669462E-03 (-0.3775613E-03)
number of electron 50.0000096 magnetization
augmentation part 2.0305048 magnetization
Broyden mixing:
rms(total) = 0.15202E-01 rms(broyden)= 0.15200E-01
rms(prec ) = 0.27694E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5008
2.6033 2.6033 0.9219 1.1350 1.1350 1.0535 1.0535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.66235368
-Hartree energ DENC = -2878.29089440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.09752250
PAW double counting = 5083.99045156 -5022.36142368
entropy T*S EENTRO = 0.01188100
eigenvalues EBANDS = -561.14787421
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.40283235 eV
energy without entropy = -88.41471335 energy(sigma->0) = -88.40679268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 687
total energy-change (2. order) :-0.3899129E-02 (-0.7850076E-03)
number of electron 50.0000096 magnetization
augmentation part 2.0294158 magnetization
Broyden mixing:
rms(total) = 0.12034E-01 rms(broyden)= 0.12021E-01
rms(prec ) = 0.19396E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5329
3.0094 2.4461 1.8523 1.1021 1.1021 0.9240 0.9137 0.9137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.66235368
-Hartree energ DENC = -2879.81412519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.11589015
PAW double counting = 5079.26838963 -5017.62805822
entropy T*S EENTRO = 0.01188324
eigenvalues EBANDS = -559.65821596
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.40673148 eV
energy without entropy = -88.41861472 energy(sigma->0) = -88.41069256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2186065E-02 (-0.1181290E-03)
number of electron 50.0000096 magnetization
augmentation part 2.0287624 magnetization
Broyden mixing:
rms(total) = 0.90805E-02 rms(broyden)= 0.90800E-02
rms(prec ) = 0.13594E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5830
3.5567 2.6126 2.1351 0.9591 0.9591 1.1003 1.1003 0.9119 0.9119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.66235368
-Hartree energ DENC = -2880.90217118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.14329962
PAW double counting = 5084.21464230 -5022.57396537
entropy T*S EENTRO = 0.01189889
eigenvalues EBANDS = -558.60012667
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.40891754 eV
energy without entropy = -88.42081643 energy(sigma->0) = -88.41288384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.2121732E-02 (-0.1644632E-03)
number of electron 50.0000096 magnetization
augmentation part 2.0282377 magnetization
Broyden mixing:
rms(total) = 0.33375E-02 rms(broyden)= 0.33274E-02
rms(prec ) = 0.62633E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6996
4.7561 2.6358 2.2368 1.2923 1.0306 0.9828 1.0423 1.0423 0.9884 0.9884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.66235368
-Hartree energ DENC = -2881.45370347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.14921065
PAW double counting = 5083.61462280 -5021.97513451
entropy T*S EENTRO = 0.01190685
eigenvalues EBANDS = -558.05544648
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.41103927 eV
energy without entropy = -88.42294613 energy(sigma->0) = -88.41500822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1836419E-02 (-0.2776032E-04)
number of electron 50.0000096 magnetization
augmentation part 2.0287858 magnetization
Broyden mixing:
rms(total) = 0.19423E-02 rms(broyden)= 0.19417E-02
rms(prec ) = 0.35157E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7433
5.5582 2.6828 2.3609 1.6004 0.9792 0.9792 1.0497 1.0497 0.9198 0.9980
0.9980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.66235368
-Hartree energ DENC = -2881.58043359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.14061222
PAW double counting = 5081.09645815 -5019.45621110
entropy T*S EENTRO = 0.01189983
eigenvalues EBANDS = -557.92270608
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.41287569 eV
energy without entropy = -88.42477552 energy(sigma->0) = -88.41684230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.7685544E-03 (-0.7529032E-05)
number of electron 50.0000096 magnetization
augmentation part 2.0289137 magnetization
Broyden mixing:
rms(total) = 0.12856E-02 rms(broyden)= 0.12852E-02
rms(prec ) = 0.22717E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8366
6.3505 2.8651 2.1732 2.1732 0.9769 0.9769 1.2459 1.2459 0.9264 0.9731
1.0662 1.0662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.66235368
-Hartree energ DENC = -2881.67645237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.14006542
PAW double counting = 5081.23617106 -5019.59619949
entropy T*S EENTRO = 0.01189919
eigenvalues EBANDS = -557.82663292
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.41364425 eV
energy without entropy = -88.42554344 energy(sigma->0) = -88.41761064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.7048077E-03 (-0.1066287E-04)
number of electron 50.0000096 magnetization
augmentation part 2.0288698 magnetization
Broyden mixing:
rms(total) = 0.10693E-02 rms(broyden)= 0.10685E-02
rms(prec ) = 0.15339E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8607
6.7460 3.3204 2.6476 1.9468 1.5994 0.9814 0.9814 1.0852 1.0852 0.9118
0.9118 0.9856 0.9856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.66235368
-Hartree energ DENC = -2881.65256665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.13638565
PAW double counting = 5081.43841143 -5019.79838815
entropy T*S EENTRO = 0.01189853
eigenvalues EBANDS = -557.84759475
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.41434905 eV
energy without entropy = -88.42624758 energy(sigma->0) = -88.41831523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1320131E-03 (-0.1333779E-05)
number of electron 50.0000096 magnetization
augmentation part 2.0288083 magnetization
Broyden mixing:
rms(total) = 0.73946E-03 rms(broyden)= 0.73935E-03
rms(prec ) = 0.10313E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8580
7.0967 3.4860 2.4514 2.2204 1.4971 0.9737 0.9737 1.1563 1.1563 1.0675
1.0675 0.9093 0.9777 0.9777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.66235368
-Hartree energ DENC = -2881.69242909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.13847599
PAW double counting = 5082.47874827 -5020.83922453
entropy T*S EENTRO = 0.01189784
eigenvalues EBANDS = -557.80945442
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.41448107 eV
energy without entropy = -88.42637891 energy(sigma->0) = -88.41844701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 538
total energy-change (2. order) :-0.9263289E-04 (-0.2891958E-05)
number of electron 50.0000096 magnetization
augmentation part 2.0288469 magnetization
Broyden mixing:
rms(total) = 0.62879E-03 rms(broyden)= 0.62806E-03
rms(prec ) = 0.86084E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9050
7.4598 4.0785 2.6358 2.3615 1.7551 1.0986 1.0986 0.9774 0.9774 1.0592
1.0592 1.0615 1.0615 0.9858 0.9045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.66235368
-Hartree energ DENC = -2881.66353252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.13693953
PAW double counting = 5081.90036917 -5020.26064857
entropy T*S EENTRO = 0.01189612
eigenvalues EBANDS = -557.83710230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.41457370 eV
energy without entropy = -88.42646982 energy(sigma->0) = -88.41853907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.5874877E-04 (-0.9789183E-06)
number of electron 50.0000096 magnetization
augmentation part 2.0288367 magnetization
Broyden mixing:
rms(total) = 0.23609E-03 rms(broyden)= 0.23564E-03
rms(prec ) = 0.32126E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9065
7.6772 4.2912 2.5722 2.5722 1.6344 1.6344 1.0881 1.0881 0.9770 0.9770
1.0629 1.0629 1.0145 1.0145 0.9544 0.8835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.66235368
-Hartree energ DENC = -2881.65999055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.13705532
PAW double counting = 5082.04527597 -5020.40545646
entropy T*S EENTRO = 0.01189646
eigenvalues EBANDS = -557.84091807
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.41463245 eV
energy without entropy = -88.42652891 energy(sigma->0) = -88.41859794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 468
total energy-change (2. order) :-0.2445616E-04 (-0.7308412E-06)
number of electron 50.0000096 magnetization
augmentation part 2.0288180 magnetization
Broyden mixing:
rms(total) = 0.33961E-03 rms(broyden)= 0.33942E-03
rms(prec ) = 0.42975E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9283
7.7998 4.6437 2.8454 2.4492 1.9705 1.9705 1.0661 1.0661 0.9805 0.9805
1.0459 1.0459 1.0386 1.0386 1.0295 0.9322 0.8784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.66235368
-Hartree energ DENC = -2881.65832581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.13701665
PAW double counting = 5081.87306588 -5020.23328805
entropy T*S EENTRO = 0.01189661
eigenvalues EBANDS = -557.84252706
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.41465691 eV
energy without entropy = -88.42655351 energy(sigma->0) = -88.41862244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.9502192E-05 (-0.1654047E-06)
number of electron 50.0000096 magnetization
augmentation part 2.0288180 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.66235368
-Hartree energ DENC = -2881.65861606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.13705746
PAW double counting = 5081.78393496 -5020.14417923
entropy T*S EENTRO = 0.01189681
eigenvalues EBANDS = -557.84226523
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.41466641 eV
energy without entropy = -88.42656322 energy(sigma->0) = -88.41863201
--------------------------------------------------------------------------------------------------------
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 -79.5090 2 -79.4380 3 -79.6477 4 -80.2832 5 -93.1102
6 -93.1626 7 -93.5563 8 -93.3340 9 -39.6366 10 -39.5590
11 -39.6110 12 -39.5495 13 -39.6465 14 -39.6418 15 -38.9018
16 -39.3080 17 -39.6374 18 -44.3419
E-fermi : -5.2616 XC(G=0): -2.6713 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4732 2.00000
2 -23.8681 2.00000
3 -23.3656 2.00000
4 -22.9524 2.00000
5 -14.2638 2.00000
6 -13.4782 2.00000
7 -12.7525 2.00000
8 -11.6197 2.00000
9 -10.3352 2.00000
10 -9.9231 2.00000
11 -9.2912 2.00000
12 -9.0918 2.00000
13 -8.7534 2.00000
14 -8.6766 2.00000
15 -8.3428 2.00000
16 -8.0189 2.00000
17 -7.8506 2.00000
18 -7.3972 2.00000
19 -7.1038 2.00000
20 -7.0371 2.00000
21 -6.7876 2.00000
22 -6.2106 2.00000
23 -6.0817 2.00000
24 -5.8072 2.00079
25 -5.4283 1.99628
26 -1.3520 -0.00000
27 0.0091 -0.00000
28 0.3353 0.00000
29 0.4995 0.00000
30 0.6228 0.00000
31 0.8494 0.00000
32 1.2752 0.00000
33 1.4375 0.00000
34 1.5197 0.00000
35 1.6039 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.4738 2.00000
2 -23.8685 2.00000
3 -23.3662 2.00000
4 -22.9529 2.00000
5 -14.2642 2.00000
6 -13.4786 2.00000
7 -12.7528 2.00000
8 -11.6203 2.00000
9 -10.3337 2.00000
10 -9.9240 2.00000
11 -9.2933 2.00000
12 -9.0927 2.00000
13 -8.7523 2.00000
14 -8.6771 2.00000
15 -8.3431 2.00000
16 -8.0196 2.00000
17 -7.8518 2.00000
18 -7.3981 2.00000
19 -7.1048 2.00000
20 -7.0383 2.00000
21 -6.7892 2.00000
22 -6.2110 2.00000
23 -6.0779 2.00000
24 -5.8133 2.00068
25 -5.4293 1.99857
26 -1.3462 -0.00000
27 0.1317 0.00000
28 0.3350 0.00000
29 0.5662 0.00000
30 0.6318 0.00000
31 0.7696 0.00000
32 1.0106 0.00000
33 1.4320 0.00000
34 1.4750 0.00000
35 1.5614 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4738 2.00000
2 -23.8686 2.00000
3 -23.3661 2.00000
4 -22.9529 2.00000
5 -14.2625 2.00000
6 -13.4801 2.00000
7 -12.7550 2.00000
8 -11.6195 2.00000
9 -10.3290 2.00000
10 -9.9224 2.00000
11 -9.2913 2.00000
12 -9.1042 2.00000
13 -8.7509 2.00000
14 -8.6781 2.00000
15 -8.3465 2.00000
16 -8.0215 2.00000
17 -7.8496 2.00000
18 -7.3984 2.00000
19 -7.1000 2.00000
20 -7.0326 2.00000
21 -6.7837 2.00000
22 -6.2117 2.00000
23 -6.0834 2.00000
24 -5.8086 2.00076
25 -5.4308 2.00184
26 -1.3313 -0.00000
27 -0.0530 -0.00000
28 0.2714 0.00000
29 0.5103 0.00000
30 0.6522 0.00000
31 0.9497 0.00000
32 1.1988 0.00000
33 1.3278 0.00000
34 1.4517 0.00000
35 1.6031 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4737 2.00000
2 -23.8686 2.00000
3 -23.3661 2.00000
4 -22.9528 2.00000
5 -14.2643 2.00000
6 -13.4785 2.00000
7 -12.7527 2.00000
8 -11.6203 2.00000
9 -10.3350 2.00000
10 -9.9235 2.00000
11 -9.2920 2.00000
12 -9.0918 2.00000
13 -8.7536 2.00000
14 -8.6784 2.00000
15 -8.3430 2.00000
16 -8.0184 2.00000
17 -7.8522 2.00000
18 -7.3977 2.00000
19 -7.1049 2.00000
20 -7.0383 2.00000
21 -6.7871 2.00000
22 -6.2125 2.00000
23 -6.0824 2.00000
24 -5.8085 2.00076
25 -5.4283 1.99620
26 -1.3525 -0.00000
27 0.0935 0.00000
28 0.3365 0.00000
29 0.4803 0.00000
30 0.6881 0.00000
31 0.8972 0.00000
32 1.0383 0.00000
33 1.3716 0.00000
34 1.5132 0.00000
35 1.5690 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.4737 2.00000
2 -23.8686 2.00000
3 -23.3660 2.00000
4 -22.9529 2.00000
5 -14.2625 2.00000
6 -13.4802 2.00000
7 -12.7550 2.00000
8 -11.6197 2.00000
9 -10.3272 2.00000
10 -9.9226 2.00000
11 -9.2928 2.00000
12 -9.1046 2.00000
13 -8.7492 2.00000
14 -8.6781 2.00000
15 -8.3464 2.00000
16 -8.0216 2.00000
17 -7.8503 2.00000
18 -7.3984 2.00000
19 -7.1002 2.00000
20 -7.0329 2.00000
21 -6.7847 2.00000
22 -6.2113 2.00000
23 -6.0787 2.00000
24 -5.8142 2.00066
25 -5.4313 2.00293
26 -1.3281 -0.00000
27 0.0026 -0.00000
28 0.3721 0.00000
29 0.5512 0.00000
30 0.7345 0.00000
31 0.8347 0.00000
32 1.0938 0.00000
33 1.2872 0.00000
34 1.4220 0.00000
35 1.4919 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4738 2.00000
2 -23.8685 2.00000
3 -23.3661 2.00000
4 -22.9530 2.00000
5 -14.2625 2.00000
6 -13.4801 2.00000
7 -12.7549 2.00000
8 -11.6197 2.00000
9 -10.3286 2.00000
10 -9.9224 2.00000
11 -9.2917 2.00000
12 -9.1037 2.00000
13 -8.7503 2.00000
14 -8.6794 2.00000
15 -8.3461 2.00000
16 -8.0204 2.00000
17 -7.8505 2.00000
18 -7.3981 2.00000
19 -7.1003 2.00000
20 -7.0329 2.00000
21 -6.7826 2.00000
22 -6.2130 2.00000
23 -6.0834 2.00000
24 -5.8090 2.00075
25 -5.4302 2.00040
26 -1.3326 -0.00000
27 -0.0467 -0.00000
28 0.3491 0.00000
29 0.6105 0.00000
30 0.7459 0.00000
31 0.9154 0.00000
32 0.9532 0.00000
33 1.2387 0.00000
34 1.3622 0.00000
35 1.6017 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.4737 2.00000
2 -23.8685 2.00000
3 -23.3661 2.00000
4 -22.9529 2.00000
5 -14.2641 2.00000
6 -13.4786 2.00000
7 -12.7527 2.00000
8 -11.6204 2.00000
9 -10.3333 2.00000
10 -9.9240 2.00000
11 -9.2937 2.00000
12 -9.0923 2.00000
13 -8.7519 2.00000
14 -8.6783 2.00000
15 -8.3429 2.00000
16 -8.0185 2.00000
17 -7.8529 2.00000
18 -7.3978 2.00000
19 -7.1050 2.00000
20 -7.0385 2.00000
21 -6.7881 2.00000
22 -6.2122 2.00000
23 -6.0779 2.00000
24 -5.8139 2.00067
25 -5.4287 1.99716
26 -1.3466 -0.00000
27 0.1618 0.00000
28 0.3419 0.00000
29 0.6134 0.00000
30 0.6745 0.00000
31 0.8510 0.00000
32 1.0997 0.00000
33 1.2649 0.00000
34 1.4408 0.00000
35 1.5330 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.4733 2.00000
2 -23.8681 2.00000
3 -23.3657 2.00000
4 -22.9525 2.00000
5 -14.2622 2.00000
6 -13.4800 2.00000
7 -12.7546 2.00000
8 -11.6195 2.00000
9 -10.3267 2.00000
10 -9.9223 2.00000
11 -9.2929 2.00000
12 -9.1039 2.00000
13 -8.7483 2.00000
14 -8.6790 2.00000
15 -8.3456 2.00000
16 -8.0202 2.00000
17 -7.8509 2.00000
18 -7.3975 2.00000
19 -7.1001 2.00000
20 -7.0325 2.00000
21 -6.7830 2.00000
22 -6.2120 2.00000
23 -6.0782 2.00000
24 -5.8139 2.00067
25 -5.4304 2.00089
26 -1.3290 -0.00000
27 0.0006 -0.00000
28 0.4142 0.00000
29 0.5762 0.00000
30 0.7719 0.00000
31 0.9956 0.00000
32 1.1583 0.00000
33 1.2575 0.00000
34 1.3006 0.00000
35 1.5114 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
13.651 -16.724 -0.045 -0.022 0.003 0.056 0.027 -0.004
-16.724 20.519 0.057 0.028 -0.004 -0.071 -0.035 0.005
-0.045 0.057 -10.214 0.011 -0.036 12.612 -0.015 0.048
-0.022 0.028 0.011 -10.217 0.061 -0.015 12.615 -0.082
0.003 -0.004 -0.036 0.061 -10.308 0.048 -0.082 12.737
0.056 -0.071 12.612 -0.015 0.048 -15.490 0.020 -0.065
0.027 -0.035 -0.015 12.615 -0.082 0.020 -15.495 0.110
-0.004 0.005 0.048 -0.082 12.737 -0.065 0.110 -15.659
total augmentation occupancy for first ion, spin component: 1
2.998 0.567 0.155 0.073 -0.011 0.063 0.030 -0.005
0.567 0.139 0.145 0.070 -0.011 0.029 0.014 -0.002
0.155 0.145 2.261 -0.021 0.068 0.279 -0.015 0.049
0.073 0.070 -0.021 2.284 -0.118 -0.015 0.286 -0.084
-0.011 -0.011 0.068 -0.118 2.446 0.049 -0.084 0.408
0.063 0.029 0.279 -0.015 0.049 0.039 -0.005 0.014
0.030 0.014 -0.015 0.286 -0.084 -0.005 0.042 -0.024
-0.005 -0.002 0.049 -0.084 0.408 0.014 -0.024 0.076
------------------------ 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 -88.23949 1190.19237 -192.29262 -95.92256 -79.79513 -635.91339
Hartree 689.53533 1568.64018 623.48643 -60.81199 -40.47048 -449.66873
E(xc) -202.61749 -201.43362 -202.80352 -0.20826 -0.18214 -0.49371
Local -1189.89684 -3297.26144 -1025.39349 154.62120 114.04605 1070.90156
n-local 12.30815 13.52348 15.96411 -0.38813 -0.66947 0.95318
augment 8.22015 5.74114 8.18469 0.43747 0.40546 0.50655
Kinetic 755.72998 697.69627 760.69386 7.46303 7.69951 11.72518
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.4271561 -15.3685682 -4.6274870 5.1907586 1.0337922 -1.9893504
in kB -11.8996211 -24.6231716 -7.4140548 8.3165158 1.6563184 -3.1872922
external PRESSURE = -14.6456159 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
-----------------------------------------------------------------------------------------------
-.327E+02 0.182E+03 0.628E+02 0.341E+02 -.201E+03 -.717E+02 -.138E+01 0.182E+02 0.898E+01 -.285E-03 0.867E-03 0.499E-03
-.740E+02 -.452E+02 0.137E+03 0.748E+02 0.459E+02 -.150E+03 -.170E+01 -.500E-02 0.143E+02 0.210E-03 0.242E-03 -.929E-03
0.395E+02 0.454E+02 -.150E+03 -.301E+02 -.467E+02 0.164E+03 -.964E+01 0.278E+01 -.140E+02 -.275E-03 -.113E-03 -.466E-03
0.595E+02 -.123E+03 0.109E+01 -.502E+02 0.106E+03 -.153E+02 -.930E+01 0.154E+02 0.145E+02 -.582E-04 0.163E-03 0.278E-03
0.116E+03 0.135E+03 -.124E+02 -.119E+03 -.137E+03 0.120E+02 0.238E+01 0.151E+01 0.118E+00 -.916E-03 -.228E-03 0.338E-03
-.164E+03 0.575E+02 0.326E+02 0.167E+03 -.600E+02 -.312E+02 -.349E+01 0.322E+01 -.145E+01 0.540E-03 0.169E-02 -.785E-03
0.923E+02 -.509E+02 -.132E+03 -.955E+02 0.507E+02 0.138E+03 0.312E+01 -.104E+01 -.512E+01 -.157E-03 0.269E-03 0.130E-03
-.673E+01 -.119E+03 0.521E+02 0.167E+02 0.127E+03 -.541E+02 -.964E+01 -.684E+01 0.172E+01 0.347E-03 -.106E-02 -.338E-03
0.103E+02 0.404E+02 -.284E+02 -.103E+02 -.426E+02 0.301E+02 0.331E-01 0.248E+01 -.184E+01 -.727E-04 -.526E-04 -.530E-05
0.444E+02 0.144E+02 0.268E+02 -.466E+02 -.143E+02 -.286E+02 0.238E+01 -.242E-01 0.195E+01 -.551E-04 -.315E-04 0.388E-04
-.315E+02 0.260E+02 0.343E+02 0.327E+02 -.272E+02 -.365E+02 -.136E+01 0.167E+01 0.224E+01 0.881E-04 0.343E-04 -.831E-04
-.429E+02 0.438E+01 -.293E+02 0.446E+02 -.402E+01 0.315E+02 -.189E+01 -.226E+00 -.241E+01 0.748E-04 0.683E-04 -.188E-04
0.486E+02 -.230E+01 -.161E+02 -.510E+02 0.227E+01 0.162E+02 0.291E+01 0.466E+00 -.266E+00 -.276E-04 0.122E-04 0.236E-04
-.841E+01 -.131E+02 -.479E+02 0.945E+01 0.137E+02 0.500E+02 -.130E+01 -.364E+00 -.269E+01 -.836E-05 0.525E-04 0.193E-04
0.160E+02 -.284E+02 0.237E+02 -.156E+02 0.275E+02 -.237E+02 0.984E+00 -.105E+01 0.382E+00 0.300E-04 0.410E-04 -.215E-04
-.178E+02 -.256E+02 0.367E+02 0.194E+02 0.267E+02 -.396E+02 -.118E+01 -.125E+01 0.267E+01 0.364E-04 -.553E-04 -.205E-04
-.330E+02 -.266E+02 -.236E+02 0.342E+02 0.274E+02 0.257E+02 -.149E+01 -.775E+00 -.248E+01 0.194E-04 -.289E-04 -.363E-04
0.149E+02 -.978E+02 0.146E+02 -.153E+02 0.105E+03 -.163E+02 0.190E+00 -.767E+01 0.207E+01 0.811E-05 0.119E-03 -.834E-05
-----------------------------------------------------------------------------------------------
0.304E+02 -.265E+02 -.188E+02 0.941E-13 0.156E-12 -.462E-13 -.304E+02 0.265E+02 0.188E+02 -.502E-03 0.199E-02 -.139E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69692 2.28544 4.81669 -0.040930 0.040475 0.081531
5.51547 4.69632 3.83822 -0.839300 0.725741 0.416369
3.32097 3.70729 6.64119 -0.236632 1.479176 -0.015393
3.21971 6.38482 5.83122 -0.009904 -0.869491 0.307276
3.31331 2.35712 5.71389 0.121739 -0.139884 -0.298942
6.01301 3.17705 4.37282 -0.535947 0.660183 -0.104830
2.78021 5.27892 6.98957 -0.154509 -1.234052 0.625233
5.09279 6.37491 4.01098 0.313249 0.571155 -0.313272
3.28917 1.14942 6.60620 -0.018755 0.225921 -0.106894
2.14388 2.37093 4.76870 0.145402 -0.009135 0.170884
6.67618 2.39159 3.27475 -0.154042 0.391336 0.096309
6.93946 3.30292 5.55149 -0.148685 0.133746 -0.197871
1.26971 5.08564 7.11252 0.553242 0.436185 -0.147527
3.43454 5.51264 8.34432 -0.252501 0.236654 -0.586064
3.70482 7.59564 3.79528 1.321379 -1.934546 0.359495
5.67660 6.93013 2.77390 0.433653 -0.137680 -0.218621
5.83237 6.78497 5.26580 -0.300291 0.037728 -0.381175
3.18175 7.33945 5.60301 -0.197166 -0.613512 0.313492
-----------------------------------------------------------------------------------
total drift: -0.016536 -0.008509 -0.015717
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -88.4146664073 eV
energy without entropy= -88.4265632203 energy(sigma->0) = -88.41863201
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.966 0.005 4.208
2 1.234 2.919 0.004 4.156
3 1.235 2.955 0.004 4.195
4 1.233 2.964 0.007 4.205
5 0.669 0.947 0.303 1.920
6 0.667 0.921 0.282 1.870
7 0.662 0.900 0.269 1.832
8 0.675 0.843 0.162 1.681
9 0.151 0.001 0.000 0.151
10 0.150 0.001 0.000 0.151
11 0.149 0.001 0.000 0.150
12 0.150 0.001 0.000 0.151
13 0.147 0.001 0.000 0.148
14 0.147 0.001 0.000 0.148
15 0.125 0.000 0.000 0.125
16 0.153 0.001 0.000 0.154
17 0.147 0.001 0.000 0.148
18 0.143 0.006 0.000 0.149
--------------------------------------------------
tot 9.08 15.43 1.04 25.54
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): 161.437
User time (sec): 160.569
System time (sec): 0.868
Elapsed time (sec): 161.628
Maximum memory used (kb): 896272.
Average memory used (kb): N/A
Minor page faults: 138362
Major page faults: 0
Voluntary context switches: 4011