./iterations/neb0_image04_iter275_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 09:20:20
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.262 0.492- 6 1.63 5 1.63
2 0.565 0.506 0.433- 8 1.63 6 1.63
3 0.279 0.351 0.666- 7 1.63 5 1.63
4 0.216 0.577 0.552- 18 0.97 7 1.65
5 0.327 0.230 0.567- 10 1.48 9 1.48 1 1.63 3 1.63
6 0.601 0.348 0.449- 12 1.48 11 1.48 1 1.63 2 1.63
7 0.234 0.504 0.699- 14 1.49 13 1.50 3 1.63 4 1.65
8 0.589 0.665 0.403- 16 1.49 17 1.49 15 1.49 2 1.63
9 0.344 0.109 0.650- 5 1.48
10 0.223 0.213 0.463- 5 1.48
11 0.650 0.296 0.319- 6 1.48
12 0.702 0.332 0.556- 6 1.48
13 0.107 0.501 0.778- 7 1.50
14 0.342 0.572 0.777- 7 1.49
15 0.469 0.742 0.447- 8 1.49
16 0.608 0.685 0.257- 8 1.49
17 0.708 0.713 0.479- 8 1.49
18 0.178 0.666 0.544- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.468449020 0.261783290 0.491736600
0.564873080 0.506367490 0.432705150
0.279130730 0.350814850 0.666290050
0.215500590 0.576596870 0.551861230
0.326716320 0.230282550 0.566631410
0.600525380 0.347734760 0.449459260
0.234324370 0.503991470 0.698650600
0.589079330 0.665284810 0.403472360
0.344218820 0.109178500 0.650015120
0.223069550 0.213495340 0.462612040
0.649658440 0.295842510 0.319308260
0.702302540 0.332201470 0.556299730
0.107201350 0.501297300 0.778245640
0.341821610 0.572119610 0.776522200
0.468576240 0.741938650 0.447203040
0.608410460 0.684541640 0.257221630
0.708294270 0.713094150 0.478562760
0.177933830 0.665952460 0.544261250
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)
0.46844902 0.26178329 0.49173660
0.56487308 0.50636749 0.43270515
0.27913073 0.35081485 0.66629005
0.21550059 0.57659687 0.55186123
0.32671632 0.23028255 0.56663141
0.60052538 0.34773476 0.44945926
0.23432437 0.50399147 0.69865060
0.58907933 0.66528481 0.40347236
0.34421882 0.10917850 0.65001512
0.22306955 0.21349534 0.46261204
0.64965844 0.29584251 0.31930826
0.70230254 0.33220147 0.55629973
0.10720135 0.50129730 0.77824564
0.34182161 0.57211961 0.77652220
0.46857624 0.74193865 0.44720304
0.60841046 0.68454164 0.25722163
0.70829427 0.71309415 0.47856276
0.17793383 0.66595246 0.54426125
position of ions in cartesian coordinates (Angst):
4.68449020 2.61783290 4.91736600
5.64873080 5.06367490 4.32705150
2.79130730 3.50814850 6.66290050
2.15500590 5.76596870 5.51861230
3.26716320 2.30282550 5.66631410
6.00525380 3.47734760 4.49459260
2.34324370 5.03991470 6.98650600
5.89079330 6.65284810 4.03472360
3.44218820 1.09178500 6.50015120
2.23069550 2.13495340 4.62612040
6.49658440 2.95842510 3.19308260
7.02302540 3.32201470 5.56299730
1.07201350 5.01297300 7.78245640
3.41821610 5.72119610 7.76522200
4.68576240 7.41938650 4.47203040
6.08410460 6.84541640 2.57221630
7.08294270 7.13094150 4.78562760
1.77933830 6.65952460 5.44261250
--------------------------------------------------------------------------------------------------------
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 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3670815E+03 (-0.1431389E+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 = 861.11103531
-Hartree energ DENC = -2653.06739447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85869686
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00776632
eigenvalues EBANDS = -273.55344387
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.08147814 eV
energy without entropy = 367.07371182 energy(sigma->0) = 367.07888937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3660216E+03 (-0.3543155E+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 = 861.11103531
-Hartree energ DENC = -2653.06739447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85869686
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00277014
eigenvalues EBANDS = -639.57004530
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.05988053 eV
energy without entropy = 1.05711039 energy(sigma->0) = 1.05895715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9720995E+02 (-0.9691981E+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 = 861.11103531
-Hartree energ DENC = -2653.06739447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85869686
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02711898
eigenvalues EBANDS = -736.80433935
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.15006467 eV
energy without entropy = -96.17718366 energy(sigma->0) = -96.15910433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4277439E+01 (-0.4267809E+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 = 861.11103531
-Hartree energ DENC = -2653.06739447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85869686
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02658128
eigenvalues EBANDS = -741.08124060
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.42750362 eV
energy without entropy = -100.45408490 energy(sigma->0) = -100.43636405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8301148E-01 (-0.8298061E-01)
number of electron 50.0000004 magnetization
augmentation part 2.6935903 magnetization
Broyden mixing:
rms(total) = 0.22530E+01 rms(broyden)= 0.22520E+01
rms(prec ) = 0.27664E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.11103531
-Hartree energ DENC = -2653.06739447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85869686
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02661773
eigenvalues EBANDS = -741.16428853
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.51051510 eV
energy without entropy = -100.53713283 energy(sigma->0) = -100.51938768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) : 0.8807958E+01 (-0.3156636E+01)
number of electron 50.0000004 magnetization
augmentation part 2.1318846 magnetization
Broyden mixing:
rms(total) = 0.11819E+01 rms(broyden)= 0.11815E+01
rms(prec ) = 0.13195E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1752
1.1752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.11103531
-Hartree energ DENC = -2758.00890800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.67388597
PAW double counting = 3140.42140980 -3078.88002270
entropy T*S EENTRO = 0.02602964
eigenvalues EBANDS = -632.68113836
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70255713 eV
energy without entropy = -91.72858677 energy(sigma->0) = -91.71123368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8684706E+00 (-0.1838069E+00)
number of electron 50.0000002 magnetization
augmentation part 2.0444549 magnetization
Broyden mixing:
rms(total) = 0.48692E+00 rms(broyden)= 0.48681E+00
rms(prec ) = 0.59853E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2597
1.1234 1.3960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.11103531
-Hartree energ DENC = -2785.25730604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.82340496
PAW double counting = 4816.44065737 -4755.03873729
entropy T*S EENTRO = 0.02579525
eigenvalues EBANDS = -606.57408731
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83408655 eV
energy without entropy = -90.85988180 energy(sigma->0) = -90.84268497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4115798E+00 (-0.5475261E-01)
number of electron 50.0000003 magnetization
augmentation part 2.0635324 magnetization
Broyden mixing:
rms(total) = 0.18285E+00 rms(broyden)= 0.18280E+00
rms(prec ) = 0.25154E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4053
2.0918 1.0620 1.0620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.11103531
-Hartree energ DENC = -2800.93053647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.09190612
PAW double counting = 5543.55256568 -5482.16367230
entropy T*S EENTRO = 0.02570427
eigenvalues EBANDS = -591.74466054
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42250673 eV
energy without entropy = -90.44821100 energy(sigma->0) = -90.43107482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8994153E-01 (-0.1561301E-01)
number of electron 50.0000002 magnetization
augmentation part 2.0734160 magnetization
Broyden mixing:
rms(total) = 0.62568E-01 rms(broyden)= 0.62445E-01
rms(prec ) = 0.11625E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3140
2.2603 1.1162 1.1162 0.7632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.11103531
-Hartree energ DENC = -2814.81081552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99356603
PAW double counting = 5861.22986544 -5799.88929555
entropy T*S EENTRO = 0.02628809
eigenvalues EBANDS = -578.62836019
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33256520 eV
energy without entropy = -90.35885329 energy(sigma->0) = -90.34132790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1751718E-01 (-0.3947824E-02)
number of electron 50.0000002 magnetization
augmentation part 2.0658481 magnetization
Broyden mixing:
rms(total) = 0.36380E-01 rms(broyden)= 0.36368E-01
rms(prec ) = 0.73458E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3377
2.2022 1.6605 1.0408 1.0408 0.7446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.11103531
-Hartree energ DENC = -2821.51301836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32913238
PAW double counting = 5922.09992110 -5860.78259030
entropy T*S EENTRO = 0.02453818
eigenvalues EBANDS = -572.21921753
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31504802 eV
energy without entropy = -90.33958620 energy(sigma->0) = -90.32322741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1718115E-02 (-0.1733577E-02)
number of electron 50.0000003 magnetization
augmentation part 2.0590120 magnetization
Broyden mixing:
rms(total) = 0.27235E-01 rms(broyden)= 0.27196E-01
rms(prec ) = 0.53164E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3905
2.3339 2.3339 1.0478 1.0478 0.7899 0.7899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.11103531
-Hartree energ DENC = -2826.50243423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47626926
PAW double counting = 5895.22183838 -5833.88945474
entropy T*S EENTRO = 0.02423013
eigenvalues EBANDS = -567.39340145
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31676614 eV
energy without entropy = -90.34099627 energy(sigma->0) = -90.32484285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2588304E-02 (-0.3434489E-03)
number of electron 50.0000002 magnetization
augmentation part 2.0615116 magnetization
Broyden mixing:
rms(total) = 0.15511E-01 rms(broyden)= 0.15455E-01
rms(prec ) = 0.33504E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3991
2.5036 2.5036 1.1823 1.1823 0.9782 0.7220 0.7220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.11103531
-Hartree energ DENC = -2829.06755164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52389205
PAW double counting = 5861.06403999 -5799.70810484
entropy T*S EENTRO = 0.02476141
eigenvalues EBANDS = -564.90257791
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31935444 eV
energy without entropy = -90.34411585 energy(sigma->0) = -90.32760824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3277612E-02 (-0.3514790E-03)
number of electron 50.0000002 magnetization
augmentation part 2.0639853 magnetization
Broyden mixing:
rms(total) = 0.12200E-01 rms(broyden)= 0.12179E-01
rms(prec ) = 0.22779E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3816
2.7731 2.4511 1.2487 1.1198 1.1198 0.9333 0.7035 0.7035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.11103531
-Hartree energ DENC = -2830.54775387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54013669
PAW double counting = 5844.74190313 -5783.37154891
entropy T*S EENTRO = 0.02425811
eigenvalues EBANDS = -563.45581372
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32263205 eV
energy without entropy = -90.34689016 energy(sigma->0) = -90.33071809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.2564157E-02 (-0.1372586E-03)
number of electron 50.0000002 magnetization
augmentation part 2.0628726 magnetization
Broyden mixing:
rms(total) = 0.62546E-02 rms(broyden)= 0.62425E-02
rms(prec ) = 0.13673E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5903
4.1652 2.4743 2.0465 1.1393 1.1393 1.0090 0.9525 0.6934 0.6934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.11103531
-Hartree energ DENC = -2832.02633845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57766373
PAW double counting = 5848.63053142 -5787.26175467
entropy T*S EENTRO = 0.02442311
eigenvalues EBANDS = -562.01590787
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32519621 eV
energy without entropy = -90.34961932 energy(sigma->0) = -90.33333725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.3531899E-02 (-0.1399007E-03)
number of electron 50.0000003 magnetization
augmentation part 2.0610720 magnetization
Broyden mixing:
rms(total) = 0.57682E-02 rms(broyden)= 0.57614E-02
rms(prec ) = 0.93986E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5999
4.5083 2.5457 2.3092 1.1271 1.1271 1.0233 1.0233 0.9428 0.6959 0.6959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.11103531
-Hartree energ DENC = -2833.18744696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58825934
PAW double counting = 5847.84553149 -5786.47548537
entropy T*S EENTRO = 0.02427515
eigenvalues EBANDS = -560.87004827
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32872811 eV
energy without entropy = -90.35300326 energy(sigma->0) = -90.33681983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.1638028E-02 (-0.3488425E-04)
number of electron 50.0000002 magnetization
augmentation part 2.0619875 magnetization
Broyden mixing:
rms(total) = 0.33047E-02 rms(broyden)= 0.32938E-02
rms(prec ) = 0.60929E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7294
5.7056 2.7878 2.3845 1.6872 1.1233 1.1233 1.0013 1.0013 0.6984 0.6984
0.8119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.11103531
-Hartree energ DENC = -2833.30849029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58225488
PAW double counting = 5847.08514792 -5785.71374162
entropy T*S EENTRO = 0.02443307
eigenvalues EBANDS = -560.74615660
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33036614 eV
energy without entropy = -90.35479921 energy(sigma->0) = -90.33851049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 638
total energy-change (2. order) :-0.1805187E-02 (-0.5945375E-04)
number of electron 50.0000002 magnetization
augmentation part 2.0629261 magnetization
Broyden mixing:
rms(total) = 0.44139E-02 rms(broyden)= 0.44113E-02
rms(prec ) = 0.58862E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6969
6.0028 2.9645 2.1649 2.1649 1.0913 1.0913 0.8968 0.8968 0.9449 0.6956
0.6956 0.7528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.11103531
-Hartree energ DENC = -2833.26975435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56948684
PAW double counting = 5843.93565362 -5782.56328216
entropy T*S EENTRO = 0.02436137
eigenvalues EBANDS = -560.77482315
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33217132 eV
energy without entropy = -90.35653269 energy(sigma->0) = -90.34029178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.3982405E-03 (-0.9131500E-05)
number of electron 50.0000002 magnetization
augmentation part 2.0625660 magnetization
Broyden mixing:
rms(total) = 0.21864E-02 rms(broyden)= 0.21846E-02
rms(prec ) = 0.29828E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6955
6.1894 3.0875 2.2600 2.0798 1.0064 1.0064 1.1623 1.1623 1.0249 0.6939
0.6939 0.8374 0.8374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.11103531
-Hartree energ DENC = -2833.28438225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56917125
PAW double counting = 5844.84540460 -5783.47359694
entropy T*S EENTRO = 0.02432250
eigenvalues EBANDS = -560.75967524
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33256956 eV
energy without entropy = -90.35689206 energy(sigma->0) = -90.34067706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 635
total energy-change (2. order) :-0.3131172E-03 (-0.1995199E-04)
number of electron 50.0000002 magnetization
augmentation part 2.0619883 magnetization
Broyden mixing:
rms(total) = 0.13932E-02 rms(broyden)= 0.13897E-02
rms(prec ) = 0.18927E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7401
6.7334 3.3258 2.4908 2.1359 1.5239 0.9513 0.9513 1.0580 1.0580 0.9699
0.9699 0.6950 0.6950 0.8037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.11103531
-Hartree energ DENC = -2833.33187565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57185590
PAW double counting = 5846.53224394 -5785.16090896
entropy T*S EENTRO = 0.02432001
eigenvalues EBANDS = -560.71470443
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33288268 eV
energy without entropy = -90.35720269 energy(sigma->0) = -90.34098935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 541
total energy-change (2. order) :-0.1733391E-03 (-0.1938086E-05)
number of electron 50.0000002 magnetization
augmentation part 2.0619513 magnetization
Broyden mixing:
rms(total) = 0.15132E-02 rms(broyden)= 0.15131E-02
rms(prec ) = 0.19364E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7916
7.1457 3.7513 2.4586 2.4586 1.7527 0.9848 0.9848 1.1272 1.1272 0.9909
0.9909 0.8567 0.8567 0.6940 0.6940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.11103531
-Hartree energ DENC = -2833.34838042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57314658
PAW double counting = 5847.34928833 -5785.97812025
entropy T*S EENTRO = 0.02432237
eigenvalues EBANDS = -560.69949915
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33305602 eV
energy without entropy = -90.35737839 energy(sigma->0) = -90.34116348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 476
total energy-change (2. order) :-0.8306567E-04 (-0.1187711E-05)
number of electron 50.0000002 magnetization
augmentation part 2.0618923 magnetization
Broyden mixing:
rms(total) = 0.10868E-02 rms(broyden)= 0.10868E-02
rms(prec ) = 0.13983E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8584
7.5677 4.4249 2.5623 2.5623 1.6310 1.6310 1.0440 1.0440 1.1293 1.1293
0.6940 0.6940 0.9613 0.9613 0.8490 0.8490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.11103531
-Hartree energ DENC = -2833.34588948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57308152
PAW double counting = 5846.77768408 -5785.40667576
entropy T*S EENTRO = 0.02432390
eigenvalues EBANDS = -560.70184986
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33313909 eV
energy without entropy = -90.35746299 energy(sigma->0) = -90.34124705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 586
total energy-change (2. order) :-0.3383755E-04 (-0.3124428E-05)
number of electron 50.0000002 magnetization
augmentation part 2.0621270 magnetization
Broyden mixing:
rms(total) = 0.42044E-03 rms(broyden)= 0.41851E-03
rms(prec ) = 0.53307E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7876
7.6418 4.4564 2.5555 2.5555 1.7373 1.4796 1.0506 1.0506 1.0919 1.0919
0.9394 0.9394 0.6950 0.6950 0.8536 0.8536 0.7014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.11103531
-Hartree energ DENC = -2833.32197589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57173186
PAW double counting = 5845.81204907 -5784.44078939
entropy T*S EENTRO = 0.02433238
eigenvalues EBANDS = -560.72470747
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33317292 eV
energy without entropy = -90.35750531 energy(sigma->0) = -90.34128372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.4103158E-05 (-0.2985900E-06)
number of electron 50.0000002 magnetization
augmentation part 2.0621270 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.11103531
-Hartree energ DENC = -2833.32718588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57201594
PAW double counting = 5845.91571701 -5784.54452696
entropy T*S EENTRO = 0.02433103
eigenvalues EBANDS = -560.71971468
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33317703 eV
energy without entropy = -90.35750806 energy(sigma->0) = -90.34128737
--------------------------------------------------------------------------------------------------------
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 -79.6849 2 -79.6250 3 -79.6189 4 -79.5520 5 -93.0441
6 -93.0528 7 -92.9171 8 -92.6640 9 -39.6453 10 -39.5852
11 -39.5728 12 -39.5720 13 -39.4410 14 -39.4215 15 -39.5842
16 -39.6167 17 -39.6773 18 -43.9266
E-fermi : -5.6701 XC(G=0): -2.6746 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1941 2.00000
2 -23.9603 2.00000
3 -23.6088 2.00000
4 -23.3302 2.00000
5 -14.1876 2.00000
6 -13.4882 2.00000
7 -12.5390 2.00000
8 -11.5384 2.00000
9 -10.4291 2.00000
10 -9.8401 2.00000
11 -9.4494 2.00000
12 -9.2848 2.00000
13 -8.8144 2.00000
14 -8.5558 2.00000
15 -8.5194 2.00000
16 -8.0667 2.00000
17 -7.8614 2.00000
18 -7.3820 2.00000
19 -7.2028 2.00000
20 -7.0746 2.00000
21 -6.7447 2.00000
22 -6.3906 2.00000
23 -6.2022 2.00110
24 -5.8616 2.04021
25 -5.8216 1.95682
26 -0.0960 0.00000
27 0.1538 0.00000
28 0.4802 0.00000
29 0.6599 0.00000
30 0.9908 0.00000
31 1.2037 0.00000
32 1.3924 0.00000
33 1.5011 0.00000
34 1.6155 0.00000
35 1.7001 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1945 2.00000
2 -23.9608 2.00000
3 -23.6094 2.00000
4 -23.3307 2.00000
5 -14.1877 2.00000
6 -13.4888 2.00000
7 -12.5391 2.00000
8 -11.5394 2.00000
9 -10.4275 2.00000
10 -9.8411 2.00000
11 -9.4487 2.00000
12 -9.2887 2.00000
13 -8.8146 2.00000
14 -8.5533 2.00000
15 -8.5200 2.00000
16 -8.0681 2.00000
17 -7.8624 2.00000
18 -7.3819 2.00000
19 -7.2027 2.00000
20 -7.0755 2.00000
21 -6.7478 2.00000
22 -6.3927 2.00000
23 -6.2025 2.00109
24 -5.8602 2.03836
25 -5.8262 1.96968
26 0.1085 0.00000
27 0.2115 0.00000
28 0.4339 0.00000
29 0.5932 0.00000
30 0.9592 0.00000
31 1.0450 0.00000
32 1.3870 0.00000
33 1.4463 0.00000
34 1.5796 0.00000
35 1.6080 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1946 2.00000
2 -23.9608 2.00000
3 -23.6092 2.00000
4 -23.3309 2.00000
5 -14.1874 2.00000
6 -13.4887 2.00000
7 -12.5405 2.00000
8 -11.5389 2.00000
9 -10.4244 2.00000
10 -9.8424 2.00000
11 -9.4555 2.00000
12 -9.2852 2.00000
13 -8.8131 2.00000
14 -8.5532 2.00000
15 -8.5183 2.00000
16 -8.0689 2.00000
17 -7.8650 2.00000
18 -7.3822 2.00000
19 -7.2047 2.00000
20 -7.0735 2.00000
21 -6.7455 2.00000
22 -6.3905 2.00000
23 -6.2060 2.00100
24 -5.8616 2.04031
25 -5.8191 1.94903
26 -0.0296 0.00000
27 0.2360 0.00000
28 0.5275 0.00000
29 0.6875 0.00000
30 0.8260 0.00000
31 1.0330 0.00000
32 1.2117 0.00000
33 1.5263 0.00000
34 1.6578 0.00000
35 1.7841 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1947 2.00000
2 -23.9608 2.00000
3 -23.6093 2.00000
4 -23.3306 2.00000
5 -14.1878 2.00000
6 -13.4885 2.00000
7 -12.5393 2.00000
8 -11.5390 2.00000
9 -10.4291 2.00000
10 -9.8407 2.00000
11 -9.4497 2.00000
12 -9.2854 2.00000
13 -8.8148 2.00000
14 -8.5563 2.00000
15 -8.5200 2.00000
16 -8.0675 2.00000
17 -7.8621 2.00000
18 -7.3825 2.00000
19 -7.2031 2.00000
20 -7.0755 2.00000
21 -6.7452 2.00000
22 -6.3912 2.00000
23 -6.2033 2.00107
24 -5.8615 2.04014
25 -5.8233 1.96168
26 -0.0469 0.00000
27 0.1808 0.00000
28 0.5886 0.00000
29 0.6781 0.00000
30 0.7319 0.00000
31 1.2150 0.00000
32 1.3625 0.00000
33 1.4510 0.00000
34 1.6676 0.00000
35 1.6814 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1945 2.00000
2 -23.9607 2.00000
3 -23.6093 2.00000
4 -23.3308 2.00000
5 -14.1873 2.00000
6 -13.4888 2.00000
7 -12.5401 2.00000
8 -11.5395 2.00000
9 -10.4226 2.00000
10 -9.8429 2.00000
11 -9.4545 2.00000
12 -9.2887 2.00000
13 -8.8129 2.00000
14 -8.5506 2.00000
15 -8.5179 2.00000
16 -8.0701 2.00000
17 -7.8653 2.00000
18 -7.3812 2.00000
19 -7.2041 2.00000
20 -7.0735 2.00000
21 -6.7477 2.00000
22 -6.3919 2.00000
23 -6.2055 2.00101
24 -5.8594 2.03730
25 -5.8228 1.96021
26 0.1669 0.00000
27 0.2784 0.00000
28 0.5331 0.00000
29 0.6081 0.00000
30 0.8412 0.00000
31 0.9975 0.00000
32 1.2557 0.00000
33 1.3612 0.00000
34 1.4778 0.00000
35 1.6619 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1944 2.00000
2 -23.9608 2.00000
3 -23.6093 2.00000
4 -23.3307 2.00000
5 -14.1874 2.00000
6 -13.4886 2.00000
7 -12.5405 2.00000
8 -11.5390 2.00000
9 -10.4242 2.00000
10 -9.8427 2.00000
11 -9.4554 2.00000
12 -9.2853 2.00000
13 -8.8129 2.00000
14 -8.5532 2.00000
15 -8.5183 2.00000
16 -8.0690 2.00000
17 -7.8650 2.00000
18 -7.3820 2.00000
19 -7.2041 2.00000
20 -7.0736 2.00000
21 -6.7455 2.00000
22 -6.3903 2.00000
23 -6.2065 2.00099
24 -5.8608 2.03917
25 -5.8199 1.95171
26 -0.0108 0.00000
27 0.3021 0.00000
28 0.5341 0.00000
29 0.6929 0.00000
30 0.8600 0.00000
31 0.9622 0.00000
32 1.3157 0.00000
33 1.4155 0.00000
34 1.5603 0.00000
35 1.6508 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1944 2.00000
2 -23.9609 2.00000
3 -23.6094 2.00000
4 -23.3306 2.00000
5 -14.1877 2.00000
6 -13.4887 2.00000
7 -12.5391 2.00000
8 -11.5395 2.00000
9 -10.4272 2.00000
10 -9.8414 2.00000
11 -9.4487 2.00000
12 -9.2887 2.00000
13 -8.8145 2.00000
14 -8.5534 2.00000
15 -8.5199 2.00000
16 -8.0685 2.00000
17 -7.8622 2.00000
18 -7.3816 2.00000
19 -7.2020 2.00000
20 -7.0756 2.00000
21 -6.7475 2.00000
22 -6.3925 2.00000
23 -6.2030 2.00108
24 -5.8589 2.03654
25 -5.8275 1.97319
26 0.1041 0.00000
27 0.2415 0.00000
28 0.5674 0.00000
29 0.6736 0.00000
30 0.8949 0.00000
31 1.0062 0.00000
32 1.2385 0.00000
33 1.3383 0.00000
34 1.5611 0.00000
35 1.6566 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1941 2.00000
2 -23.9604 2.00000
3 -23.6089 2.00000
4 -23.3304 2.00000
5 -14.1872 2.00000
6 -13.4886 2.00000
7 -12.5399 2.00000
8 -11.5391 2.00000
9 -10.4221 2.00000
10 -9.8430 2.00000
11 -9.4542 2.00000
12 -9.2884 2.00000
13 -8.8123 2.00000
14 -8.5503 2.00000
15 -8.5176 2.00000
16 -8.0699 2.00000
17 -7.8649 2.00000
18 -7.3803 2.00000
19 -7.2028 2.00000
20 -7.0730 2.00000
21 -6.7471 2.00000
22 -6.3912 2.00000
23 -6.2056 2.00101
24 -5.8577 2.03490
25 -5.8236 1.96237
26 0.1518 0.00000
27 0.3327 0.00000
28 0.5971 0.00000
29 0.6194 0.00000
30 0.9177 0.00000
31 1.0616 0.00000
32 1.1036 0.00000
33 1.3179 0.00000
34 1.5124 0.00000
35 1.6609 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
13.682 -16.764 -0.027 -0.016 0.004 0.034 0.020 -0.005
-16.764 20.570 0.034 0.020 -0.005 -0.044 -0.026 0.007
-0.027 0.034 -10.249 0.020 -0.054 12.659 -0.026 0.073
-0.016 0.020 0.020 -10.240 0.058 -0.026 12.647 -0.077
0.004 -0.005 -0.054 0.058 -10.346 0.073 -0.077 12.789
0.034 -0.044 12.659 -0.026 0.073 -15.556 0.035 -0.098
0.020 -0.026 -0.026 12.647 -0.077 0.035 -15.539 0.104
-0.005 0.007 0.073 -0.077 12.789 -0.098 0.104 -15.730
total augmentation occupancy for first ion, spin component: 1
3.034 0.586 0.095 0.056 -0.015 0.038 0.023 -0.006
0.586 0.141 0.088 0.052 -0.014 0.017 0.010 -0.003
0.095 0.088 2.283 -0.044 0.113 0.288 -0.028 0.075
0.056 0.052 -0.044 2.286 -0.112 -0.027 0.279 -0.078
-0.015 -0.014 0.113 -0.112 2.492 0.075 -0.078 0.422
0.038 0.017 0.288 -0.027 0.075 0.041 -0.008 0.021
0.023 0.010 -0.028 0.279 -0.078 -0.008 0.040 -0.022
-0.006 -0.003 0.075 -0.078 0.422 0.021 -0.022 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 360.24047 949.60089 -448.73237 -66.65297 -138.37844 -495.41369
Hartree 1098.85858 1342.64957 391.81711 -36.57030 -92.16896 -357.30016
E(xc) -204.56851 -203.52800 -204.70798 -0.14051 -0.11321 -0.28911
Local -2049.34096 -2831.84028 -538.53624 93.88567 225.18864 842.20464
n-local 15.60821 15.81675 16.55908 -0.23143 -0.20102 0.40413
augment 8.14664 5.95129 8.21112 0.59734 0.24737 0.34048
Kinetic 760.96444 711.75540 765.40938 9.22450 5.32324 10.29550
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5580739 -2.0613240 -2.4468229 0.1122966 -0.1023733 0.2417856
in kB -4.0984880 -3.3026065 -3.9202442 0.1799191 -0.1640202 0.3873835
external PRESSURE = -3.7737796 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
-----------------------------------------------------------------------------------------------
-.463E+02 0.152E+03 0.582E+02 0.481E+02 -.163E+03 -.648E+02 -.171E+01 0.111E+02 0.655E+01 -.132E-03 -.116E-02 0.768E-04
-.460E+02 -.664E+02 0.505E+02 0.339E+02 0.657E+02 -.481E+02 0.120E+02 0.324E+00 -.224E+01 -.258E-03 -.110E-03 0.294E-03
0.641E+02 0.804E+02 -.150E+03 -.647E+02 -.876E+02 0.163E+03 0.759E+00 0.710E+01 -.130E+02 -.330E-03 0.134E-03 0.396E-03
0.851E+02 -.105E+03 0.100E+03 -.730E+02 0.818E+02 -.126E+03 -.123E+02 0.232E+02 0.258E+02 0.623E-03 -.743E-03 0.510E-03
0.770E+02 0.155E+03 0.560E+01 -.794E+02 -.158E+03 -.623E+01 0.237E+01 0.298E+01 0.649E+00 0.834E-03 0.359E-03 -.689E-05
-.149E+03 0.694E+02 0.408E+02 0.153E+03 -.708E+02 -.413E+02 -.392E+01 0.148E+01 0.425E+00 -.546E-03 -.205E-02 0.431E-03
0.543E+02 -.754E+02 -.157E+03 -.548E+02 0.776E+02 0.159E+03 0.333E+00 -.204E+01 -.202E+01 0.121E-03 -.568E-03 -.908E-04
-.455E+02 -.143E+03 0.456E+02 0.460E+02 0.146E+03 -.464E+02 -.666E+00 -.290E+01 0.799E+00 0.479E-04 0.157E-02 -.132E-03
0.157E+01 0.446E+02 -.260E+02 -.117E+01 -.474E+02 0.278E+02 -.385E+00 0.262E+01 -.182E+01 0.542E-04 -.573E-04 0.228E-04
0.375E+02 0.222E+02 0.328E+02 -.399E+02 -.226E+02 -.353E+02 0.226E+01 0.328E+00 0.227E+01 0.662E-04 -.282E-05 0.131E-04
-.260E+02 0.217E+02 0.423E+02 0.270E+02 -.229E+02 -.452E+02 -.105E+01 0.111E+01 0.280E+01 0.355E-04 -.246E-03 -.518E-04
-.412E+02 0.121E+02 -.275E+02 0.435E+02 -.124E+02 0.299E+02 -.218E+01 0.337E+00 -.229E+01 0.634E-04 -.135E-03 0.711E-04
0.382E+02 -.547E+01 -.346E+02 -.407E+02 0.540E+01 0.361E+02 0.261E+01 0.726E-01 -.165E+01 0.473E-04 -.745E-04 -.458E-04
-.217E+02 -.266E+02 -.390E+02 0.240E+02 0.279E+02 0.407E+02 -.226E+01 -.143E+01 -.162E+01 -.448E-04 0.480E-05 -.542E-04
0.168E+02 -.336E+02 -.924E+00 -.192E+02 0.351E+02 0.184E+01 0.251E+01 -.157E+01 -.903E+00 -.299E-04 0.218E-03 0.403E-04
-.982E+01 -.174E+02 0.411E+02 0.103E+02 0.179E+02 -.443E+02 -.385E+00 -.391E+00 0.307E+01 0.208E-04 0.212E-03 -.814E-04
-.322E+02 -.243E+02 -.133E+02 0.348E+02 0.254E+02 0.149E+02 -.248E+01 -.100E+01 -.158E+01 -.432E-04 0.126E-03 -.167E-04
0.450E+02 -.942E+02 0.142E+02 -.481E+02 0.102E+03 -.151E+02 0.315E+01 -.754E+01 0.909E+00 0.102E-03 -.509E-04 0.893E-04
-----------------------------------------------------------------------------------------------
0.127E+01 -.338E+02 -.162E+02 0.568E-13 -.426E-13 0.130E-12 -.125E+01 0.338E+02 0.162E+02 0.631E-03 -.257E-02 0.147E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68449 2.61783 4.91737 0.006382 0.012491 -0.017980
5.64873 5.06367 4.32705 -0.089570 -0.336730 0.142837
2.79131 3.50815 6.66290 0.126752 -0.157208 0.134424
2.15501 5.76597 5.51861 -0.187396 0.236770 -0.209702
3.26716 2.30283 5.66631 -0.075316 0.138891 0.017946
6.00525 3.47735 4.49459 0.092344 0.111087 -0.064460
2.34324 5.03991 6.98651 -0.096519 0.182386 0.194495
5.89079 6.65285 4.03472 -0.171469 0.177252 -0.049807
3.44219 1.09178 6.50015 0.016568 -0.109364 0.036657
2.23070 2.13495 4.62612 -0.117156 -0.109877 -0.143279
6.49658 2.95843 3.19308 -0.003986 -0.052866 -0.047393
7.02303 3.32201 5.56300 0.091387 0.000770 0.078237
1.07201 5.01297 7.78246 0.100611 0.008587 -0.115950
3.41822 5.72120 7.76522 0.011972 -0.052343 0.024163
4.68576 7.41939 4.47203 0.052988 -0.017317 0.008609
6.08410 6.84542 2.57222 0.072303 0.075513 -0.077211
7.08294 7.13094 4.78563 0.095522 0.054581 0.019104
1.77934 6.65952 5.44261 0.074582 -0.162623 0.069309
-----------------------------------------------------------------------------------
total drift: 0.019332 -0.007667 -0.007679
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3331770261 eV
energy without entropy= -90.3575080586 energy(sigma->0) = -90.34128737
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.988 0.004 4.225
2 1.230 2.989 0.004 4.223
3 1.232 2.990 0.004 4.226
4 1.243 2.952 0.010 4.204
5 0.671 0.963 0.317 1.950
6 0.668 0.962 0.317 1.948
7 0.672 0.964 0.309 1.945
8 0.687 0.984 0.211 1.881
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.154
13 0.151 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.16 15.80 1.18 26.14
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): 162.345
User time (sec): 161.373
System time (sec): 0.972
Elapsed time (sec): 162.438
Maximum memory used (kb): 892724.
Average memory used (kb): N/A
Minor page faults: 179376
Major page faults: 0
Voluntary context switches: 4472