iterations/neb0_image03_iter17_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 21:15:17
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 0.469 0.232 0.479- 5 1.66 6 1.66
2 0.549 0.475 0.379- 6 1.68 8 1.71
3 0.332 0.374 0.661- 5 1.61 7 1.66
4 0.309 0.640 0.591- 18 0.91 7 1.72
5 0.331 0.242 0.568- 9 1.51 10 1.51 3 1.61 1 1.66
6 0.600 0.325 0.435- 12 1.51 11 1.51 1 1.66 2 1.68
7 0.274 0.521 0.711- 13 1.49 14 1.49 3 1.66 4 1.72
8 0.512 0.642 0.389- 16 1.47 17 1.51 15 1.54 2 1.71
9 0.325 0.118 0.654- 5 1.51
10 0.214 0.244 0.472- 5 1.51
11 0.669 0.243 0.328- 6 1.51
12 0.691 0.336 0.555- 6 1.51
13 0.126 0.504 0.721- 7 1.49
14 0.343 0.547 0.840- 7 1.49
15 0.384 0.724 0.369- 8 1.54
16 0.586 0.697 0.274- 8 1.47
17 0.574 0.681 0.520- 8 1.51
18 0.320 0.730 0.584- 4 0.91
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)
0.469416060 0.231882550 0.478669460
0.549175000 0.474964380 0.379193240
0.331961840 0.373849940 0.661389170
0.308504530 0.639671130 0.591341250
0.330542120 0.241879640 0.568347260
0.599942640 0.324794080 0.434592000
0.274032160 0.521015380 0.710694380
0.512444970 0.641634650 0.388716680
0.325463610 0.117861110 0.654374370
0.213926910 0.244329510 0.472397760
0.669330400 0.242564070 0.328318320
0.691198320 0.336030210 0.554633450
0.126466750 0.503898320 0.721193810
0.342815920 0.546738540 0.840289640
0.384163260 0.723882740 0.368533960
0.585953140 0.697177340 0.273653400
0.574393060 0.680774890 0.520295210
0.320355440 0.729569490 0.584424630
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)
0.46941606 0.23188255 0.47866946
0.54917500 0.47496438 0.37919324
0.33196184 0.37384994 0.66138917
0.30850453 0.63967113 0.59134125
0.33054212 0.24187964 0.56834726
0.59994264 0.32479408 0.43459200
0.27403216 0.52101538 0.71069438
0.51244497 0.64163465 0.38871668
0.32546361 0.11786111 0.65437437
0.21392691 0.24432951 0.47239776
0.66933040 0.24256407 0.32831832
0.69119832 0.33603021 0.55463345
0.12646675 0.50389832 0.72119381
0.34281592 0.54673854 0.84028964
0.38416326 0.72388274 0.36853396
0.58595314 0.69717734 0.27365340
0.57439306 0.68077489 0.52029521
0.32035544 0.72956949 0.58442463
position of ions in cartesian coordinates (Angst):
4.69416060 2.31882550 4.78669460
5.49175000 4.74964380 3.79193240
3.31961840 3.73849940 6.61389170
3.08504530 6.39671130 5.91341250
3.30542120 2.41879640 5.68347260
5.99942640 3.24794080 4.34592000
2.74032160 5.21015380 7.10694380
5.12444970 6.41634650 3.88716680
3.25463610 1.17861110 6.54374370
2.13926910 2.44329510 4.72397760
6.69330400 2.42564070 3.28318320
6.91198320 3.36030210 5.54633450
1.26466750 5.03898320 7.21193810
3.42815920 5.46738540 8.40289640
3.84163260 7.23882740 3.68533960
5.85953140 6.97177340 2.73653400
5.74393060 6.80774890 5.20295210
3.20355440 7.29569490 5.84424630
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1339
Maximum index for augmentation-charges 4060 (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) : 0.3627356E+03 (-0.1429615E+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 = 905.35606194
-Hartree energ DENC = -2705.51347563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.63393037
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01368718
eigenvalues EBANDS = -269.45208602
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.73556147 eV
energy without entropy = 362.74924865 energy(sigma->0) = 362.74012387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3583677E+03 (-0.3455345E+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 = 905.35606194
-Hartree energ DENC = -2705.51347563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.63393037
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00735809
eigenvalues EBANDS = -627.84085458
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.36783818 eV
energy without entropy = 4.36048010 energy(sigma->0) = 4.36538549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9906406E+02 (-0.9869916E+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 = 905.35606194
-Hartree energ DENC = -2705.51347563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.63393037
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02711063
eigenvalues EBANDS = -726.92466542
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.69622012 eV
energy without entropy = -94.72333075 energy(sigma->0) = -94.70525700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4522305E+01 (-0.4509759E+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 = 905.35606194
-Hartree energ DENC = -2705.51347563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.63393037
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03104391
eigenvalues EBANDS = -731.45090342
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.21852484 eV
energy without entropy = -99.24956875 energy(sigma->0) = -99.22887281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8825824E-01 (-0.8821049E-01)
number of electron 50.0000184 magnetization
augmentation part 2.6963860 magnetization
Broyden mixing:
rms(total) = 0.21726E+01 rms(broyden)= 0.21714E+01
rms(prec ) = 0.26950E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.35606194
-Hartree energ DENC = -2705.51347563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.63393037
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03088498
eigenvalues EBANDS = -731.53900274
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.30678309 eV
energy without entropy = -99.33766807 energy(sigma->0) = -99.31707808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8646233E+01 (-0.3148755E+01)
number of electron 50.0000153 magnetization
augmentation part 2.1214475 magnetization
Broyden mixing:
rms(total) = 0.11325E+01 rms(broyden)= 0.11321E+01
rms(prec ) = 0.12666E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1321
1.1321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.35606194
-Hartree energ DENC = -2807.87984955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.34221899
PAW double counting = 3006.36176383 -2944.74933497
entropy T*S EENTRO = 0.02656532
eigenvalues EBANDS = -625.75312707
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.66055032 eV
energy without entropy = -90.68711564 energy(sigma->0) = -90.66940542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7751039E+00 (-0.1749428E+00)
number of electron 50.0000150 magnetization
augmentation part 2.0357592 magnetization
Broyden mixing:
rms(total) = 0.47875E+00 rms(broyden)= 0.47869E+00
rms(prec ) = 0.58930E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2338
1.1558 1.3118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.35606194
-Hartree energ DENC = -2831.55921841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.25957820
PAW double counting = 4456.74017506 -4395.21572443
entropy T*S EENTRO = 0.02220124
eigenvalues EBANDS = -603.12367120
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.88544640 eV
energy without entropy = -89.90764765 energy(sigma->0) = -89.89284682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3872087E+00 (-0.5689337E-01)
number of electron 50.0000152 magnetization
augmentation part 2.0581347 magnetization
Broyden mixing:
rms(total) = 0.17328E+00 rms(broyden)= 0.17327E+00
rms(prec ) = 0.23841E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4515
2.1607 1.0969 1.0969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.35606194
-Hartree energ DENC = -2845.92915300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.44805887
PAW double counting = 5069.60347049 -5008.07959328
entropy T*S EENTRO = 0.02015838
eigenvalues EBANDS = -589.55239230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.49823770 eV
energy without entropy = -89.51839609 energy(sigma->0) = -89.50495716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9736015E-01 (-0.1415984E-01)
number of electron 50.0000152 magnetization
augmentation part 2.0594258 magnetization
Broyden mixing:
rms(total) = 0.43945E-01 rms(broyden)= 0.43922E-01
rms(prec ) = 0.89056E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4872
2.3754 1.0831 1.0831 1.4070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.35606194
-Hartree energ DENC = -2862.39029718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.49681255
PAW double counting = 5323.27234348 -5261.81065156
entropy T*S EENTRO = 0.01898107
eigenvalues EBANDS = -573.97927907
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.40087756 eV
energy without entropy = -89.41985863 energy(sigma->0) = -89.40720458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8723218E-02 (-0.3996477E-02)
number of electron 50.0000151 magnetization
augmentation part 2.0509820 magnetization
Broyden mixing:
rms(total) = 0.31654E-01 rms(broyden)= 0.31642E-01
rms(prec ) = 0.57351E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5786
2.3260 2.3260 0.9593 1.1410 1.1410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.35606194
-Hartree energ DENC = -2870.61626296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.85003061
PAW double counting = 5349.32213325 -5287.87405838
entropy T*S EENTRO = 0.01826165
eigenvalues EBANDS = -566.08347164
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.39215434 eV
energy without entropy = -89.41041599 energy(sigma->0) = -89.39824155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4854236E-02 (-0.1320967E-02)
number of electron 50.0000152 magnetization
augmentation part 2.0577952 magnetization
Broyden mixing:
rms(total) = 0.16655E-01 rms(broyden)= 0.16645E-01
rms(prec ) = 0.33905E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5299
2.6038 2.3639 1.1178 1.1178 0.9881 0.9881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.35606194
-Hartree energ DENC = -2872.43422857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.79380525
PAW double counting = 5280.73531201 -5219.24611382
entropy T*S EENTRO = 0.01806048
eigenvalues EBANDS = -564.25505707
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.39700857 eV
energy without entropy = -89.41506905 energy(sigma->0) = -89.40302873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9200927E-03 (-0.2968858E-03)
number of electron 50.0000152 magnetization
augmentation part 2.0562433 magnetization
Broyden mixing:
rms(total) = 0.13203E-01 rms(broyden)= 0.13202E-01
rms(prec ) = 0.24749E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6142
2.9672 2.5923 0.9426 1.2322 1.2322 1.1665 1.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.35606194
-Hartree energ DENC = -2874.85292321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.88926167
PAW double counting = 5294.41126454 -5232.92369162
entropy T*S EENTRO = 0.01797163
eigenvalues EBANDS = -561.93102482
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.39792867 eV
energy without entropy = -89.41590030 energy(sigma->0) = -89.40391921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 711
total energy-change (2. order) :-0.4827240E-02 (-0.6660151E-03)
number of electron 50.0000151 magnetization
augmentation part 2.0529181 magnetization
Broyden mixing:
rms(total) = 0.12092E-01 rms(broyden)= 0.12082E-01
rms(prec ) = 0.18055E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6147
3.1367 2.3300 2.3300 1.1301 1.1301 0.9496 0.9555 0.9555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.35606194
-Hartree energ DENC = -2876.83454618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91975234
PAW double counting = 5295.10495225 -5233.61033307
entropy T*S EENTRO = 0.01798533
eigenvalues EBANDS = -559.99177972
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.40275591 eV
energy without entropy = -89.42074124 energy(sigma->0) = -89.40875102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1655404E-02 (-0.1222454E-03)
number of electron 50.0000152 magnetization
augmentation part 2.0534610 magnetization
Broyden mixing:
rms(total) = 0.78213E-02 rms(broyden)= 0.78208E-02
rms(prec ) = 0.11775E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6438
3.8674 2.4318 2.4318 1.1407 1.1407 0.9901 0.8951 0.9484 0.9484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.35606194
-Hartree energ DENC = -2877.45595425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93747587
PAW double counting = 5299.24112152 -5237.74494555
entropy T*S EENTRO = 0.01796627
eigenvalues EBANDS = -559.39128832
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.40441131 eV
energy without entropy = -89.42237758 energy(sigma->0) = -89.41040007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 660
total energy-change (2. order) :-0.2135714E-02 (-0.1159038E-03)
number of electron 50.0000151 magnetization
augmentation part 2.0536944 magnetization
Broyden mixing:
rms(total) = 0.27632E-02 rms(broyden)= 0.27554E-02
rms(prec ) = 0.54178E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7532
5.0766 2.7170 2.1924 1.3994 1.1070 1.1070 0.9700 0.9700 0.9962 0.9962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.35606194
-Hartree energ DENC = -2877.86297605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.94014618
PAW double counting = 5297.85836781 -5236.36288595
entropy T*S EENTRO = 0.01796359
eigenvalues EBANDS = -558.98837574
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.40654702 eV
energy without entropy = -89.42451062 energy(sigma->0) = -89.41253489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.1617704E-02 (-0.2658331E-04)
number of electron 50.0000151 magnetization
augmentation part 2.0543734 magnetization
Broyden mixing:
rms(total) = 0.32620E-02 rms(broyden)= 0.32610E-02
rms(prec ) = 0.47596E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7761
5.5500 2.7444 2.3721 1.5635 1.0062 1.0062 1.1352 1.1352 1.2110 0.9192
0.8941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.35606194
-Hartree energ DENC = -2877.84834797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92672788
PAW double counting = 5293.72485340 -5232.22801002
entropy T*S EENTRO = 0.01797213
eigenvalues EBANDS = -558.99257330
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.40816473 eV
energy without entropy = -89.42613686 energy(sigma->0) = -89.41415544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 738
total energy-change (2. order) :-0.8835821E-03 (-0.8409780E-05)
number of electron 50.0000152 magnetization
augmentation part 2.0544611 magnetization
Broyden mixing:
rms(total) = 0.17422E-02 rms(broyden)= 0.17420E-02
rms(prec ) = 0.25975E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8768
6.3677 2.9418 2.5483 1.7383 1.7383 1.0268 1.0268 1.1175 1.1175 0.9534
0.9723 0.9723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.35606194
-Hartree energ DENC = -2877.93419090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92693799
PAW double counting = 5294.53719587 -5233.04086294
entropy T*S EENTRO = 0.01799533
eigenvalues EBANDS = -558.90733680
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.40904831 eV
energy without entropy = -89.42704364 energy(sigma->0) = -89.41504675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.5630574E-03 (-0.1988957E-04)
number of electron 50.0000151 magnetization
augmentation part 2.0539892 magnetization
Broyden mixing:
rms(total) = 0.19225E-02 rms(broyden)= 0.19206E-02
rms(prec ) = 0.24725E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9046
6.9871 3.5376 2.6328 2.1109 1.0363 1.0363 1.2949 1.0556 1.0556 1.0940
1.0940 0.9126 0.9126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.35606194
-Hartree energ DENC = -2877.94190375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92619513
PAW double counting = 5296.42354580 -5234.92802943
entropy T*S EENTRO = 0.01802325
eigenvalues EBANDS = -558.89865550
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.40961137 eV
energy without entropy = -89.42763461 energy(sigma->0) = -89.41561912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.9897564E-04 (-0.2282716E-05)
number of electron 50.0000151 magnetization
augmentation part 2.0541500 magnetization
Broyden mixing:
rms(total) = 0.10798E-02 rms(broyden)= 0.10797E-02
rms(prec ) = 0.13727E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8842
7.1446 3.6295 2.5532 2.1256 1.2592 1.2592 1.0711 1.0711 1.2610 1.1183
1.1183 0.9359 0.9159 0.9159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.35606194
-Hartree energ DENC = -2877.92098145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92455962
PAW double counting = 5296.17878289 -5234.68310606
entropy T*S EENTRO = 0.01802244
eigenvalues EBANDS = -558.91820093
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.40971034 eV
energy without entropy = -89.42773278 energy(sigma->0) = -89.41571782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.7323049E-04 (-0.3842569E-05)
number of electron 50.0000151 magnetization
augmentation part 2.0541989 magnetization
Broyden mixing:
rms(total) = 0.58747E-03 rms(broyden)= 0.58604E-03
rms(prec ) = 0.78075E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9107
7.4329 4.0356 2.5410 2.5410 1.6435 1.1077 1.1077 1.0232 1.0232 1.2505
1.1210 1.1210 0.9446 0.8840 0.8840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.35606194
-Hartree energ DENC = -2877.91943007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92465594
PAW double counting = 5296.18478477 -5234.68916120
entropy T*S EENTRO = 0.01801567
eigenvalues EBANDS = -558.91986184
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.40978357 eV
energy without entropy = -89.42779924 energy(sigma->0) = -89.41578880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 447
total energy-change (2. order) :-0.6456185E-04 (-0.5785707E-06)
number of electron 50.0000151 magnetization
augmentation part 2.0541624 magnetization
Broyden mixing:
rms(total) = 0.40080E-03 rms(broyden)= 0.40077E-03
rms(prec ) = 0.50361E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9232
7.7138 4.3403 2.7179 2.3828 2.0667 1.1339 1.1339 1.0068 1.0068 1.3042
1.0947 1.0947 0.9671 0.9671 0.9201 0.9201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.35606194
-Hartree energ DENC = -2877.91142221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92453072
PAW double counting = 5296.24452837 -5234.74889584
entropy T*S EENTRO = 0.01802196
eigenvalues EBANDS = -558.92782427
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.40984814 eV
energy without entropy = -89.42787009 energy(sigma->0) = -89.41585545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 501
total energy-change (2. order) :-0.1646771E-04 (-0.4534908E-06)
number of electron 50.0000151 magnetization
augmentation part 2.0541270 magnetization
Broyden mixing:
rms(total) = 0.18258E-03 rms(broyden)= 0.18230E-03
rms(prec ) = 0.23120E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9183
7.7633 4.5739 2.8000 2.2160 2.2160 1.6418 1.1243 1.1243 0.9846 0.9846
1.1317 1.1317 1.2203 1.0077 0.8977 0.8960 0.8960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.35606194
-Hartree energ DENC = -2877.91369249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92483575
PAW double counting = 5296.28864734 -5234.79301384
entropy T*S EENTRO = 0.01802662
eigenvalues EBANDS = -558.92588112
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.40986460 eV
energy without entropy = -89.42789122 energy(sigma->0) = -89.41587348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 395
total energy-change (2. order) :-0.9206484E-05 (-0.1561733E-06)
number of electron 50.0000151 magnetization
augmentation part 2.0541270 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 905.35606194
-Hartree energ DENC = -2877.90961006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92455845
PAW double counting = 5295.92930944 -5234.43361275
entropy T*S EENTRO = 0.01802719
eigenvalues EBANDS = -558.92975922
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.40987381 eV
energy without entropy = -89.42790100 energy(sigma->0) = -89.41588287
--------------------------------------------------------------------------------------------------------
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 -79.4605 2 -79.3953 3 -79.9103 4 -79.7813 5 -93.1329
6 -93.1540 7 -93.5002 8 -92.7807 9 -39.5819 10 -39.5142
11 -39.5306 12 -39.4920 13 -39.8482 14 -39.9287 15 -39.5612
16 -39.1924 17 -39.3925 18 -45.0936
E-fermi : -5.5601 XC(G=0): -2.6537 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3445 2.00000
2 -23.9963 2.00000
3 -23.4909 2.00000
4 -22.9923 2.00000
5 -14.2594 2.00000
6 -13.4124 2.00000
7 -12.7215 2.00000
8 -11.6710 2.00000
9 -10.4120 2.00000
10 -9.9533 2.00000
11 -9.3826 2.00000
12 -9.1894 2.00000
13 -8.7769 2.00000
14 -8.5564 2.00000
15 -8.3892 2.00000
16 -7.9745 2.00000
17 -7.6721 2.00000
18 -7.3622 2.00000
19 -7.1064 2.00000
20 -7.0371 2.00000
21 -6.8029 2.00000
22 -6.1858 2.00009
23 -6.1076 2.00075
24 -5.9362 2.02305
25 -5.7201 1.98003
26 -0.4470 -0.00000
27 0.0787 0.00000
28 0.3669 0.00000
29 0.6055 0.00000
30 0.6379 0.00000
31 1.1936 0.00000
32 1.2957 0.00000
33 1.4658 0.00000
34 1.5558 0.00000
35 1.7041 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3451 2.00000
2 -23.9968 2.00000
3 -23.4914 2.00000
4 -22.9928 2.00000
5 -14.2597 2.00000
6 -13.4127 2.00000
7 -12.7218 2.00000
8 -11.6715 2.00000
9 -10.4108 2.00000
10 -9.9541 2.00000
11 -9.3841 2.00000
12 -9.1906 2.00000
13 -8.7757 2.00000
14 -8.5569 2.00000
15 -8.3894 2.00000
16 -7.9752 2.00000
17 -7.6732 2.00000
18 -7.3630 2.00000
19 -7.1087 2.00000
20 -7.0382 2.00000
21 -6.8046 2.00000
22 -6.1833 2.00010
23 -6.1078 2.00075
24 -5.9374 2.02268
25 -5.7239 1.98952
26 -0.4368 -0.00000
27 0.2414 0.00000
28 0.3657 0.00000
29 0.6237 0.00000
30 0.6712 0.00000
31 0.8858 0.00000
32 1.2106 0.00000
33 1.4170 0.00000
34 1.5828 0.00000
35 1.6865 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3451 2.00000
2 -23.9968 2.00000
3 -23.4913 2.00000
4 -22.9928 2.00000
5 -14.2585 2.00000
6 -13.4134 2.00000
7 -12.7244 2.00000
8 -11.6708 2.00000
9 -10.4068 2.00000
10 -9.9533 2.00000
11 -9.3831 2.00000
12 -9.1979 2.00000
13 -8.7760 2.00000
14 -8.5575 2.00000
15 -8.3917 2.00000
16 -7.9768 2.00000
17 -7.6731 2.00000
18 -7.3608 2.00000
19 -7.1048 2.00000
20 -7.0323 2.00000
21 -6.8015 2.00000
22 -6.1874 2.00009
23 -6.1118 2.00068
24 -5.9404 2.02167
25 -5.7135 1.96228
26 -0.3964 -0.00000
27 0.0698 0.00000
28 0.2854 0.00000
29 0.5849 0.00000
30 0.7763 0.00000
31 0.9391 0.00000
32 1.1985 0.00000
33 1.4263 0.00000
34 1.5215 0.00000
35 1.6655 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3452 2.00000
2 -23.9968 2.00000
3 -23.4913 2.00000
4 -22.9927 2.00000
5 -14.2598 2.00000
6 -13.4126 2.00000
7 -12.7219 2.00000
8 -11.6716 2.00000
9 -10.4116 2.00000
10 -9.9540 2.00000
11 -9.3837 2.00000
12 -9.1892 2.00000
13 -8.7773 2.00000
14 -8.5578 2.00000
15 -8.3885 2.00000
16 -7.9754 2.00000
17 -7.6736 2.00000
18 -7.3632 2.00000
19 -7.1067 2.00000
20 -7.0380 2.00000
21 -6.8028 2.00000
22 -6.1884 2.00008
23 -6.1076 2.00075
24 -5.9360 2.02315
25 -5.7216 1.98397
26 -0.4448 -0.00000
27 0.2112 0.00000
28 0.3607 0.00000
29 0.5213 0.00000
30 0.7519 0.00000
31 1.0104 0.00000
32 1.2381 0.00000
33 1.4367 0.00000
34 1.4802 0.00000
35 1.6661 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3451 2.00000
2 -23.9969 2.00000
3 -23.4913 2.00000
4 -22.9928 2.00000
5 -14.2584 2.00000
6 -13.4135 2.00000
7 -12.7244 2.00000
8 -11.6709 2.00000
9 -10.4052 2.00000
10 -9.9536 2.00000
11 -9.3840 2.00000
12 -9.1989 2.00000
13 -8.7744 2.00000
14 -8.5576 2.00000
15 -8.3914 2.00000
16 -7.9769 2.00000
17 -7.6736 2.00000
18 -7.3605 2.00000
19 -7.1063 2.00000
20 -7.0326 2.00000
21 -6.8026 2.00000
22 -6.1838 2.00009
23 -6.1113 2.00068
24 -5.9408 2.02157
25 -5.7169 1.97171
26 -0.3952 -0.00000
27 0.1469 0.00000
28 0.3918 0.00000
29 0.5676 0.00000
30 0.8513 0.00000
31 0.9217 0.00000
32 1.1291 0.00000
33 1.2786 0.00000
34 1.4267 0.00000
35 1.5793 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3452 2.00000
2 -23.9967 2.00000
3 -23.4912 2.00000
4 -22.9929 2.00000
5 -14.2584 2.00000
6 -13.4133 2.00000
7 -12.7244 2.00000
8 -11.6710 2.00000
9 -10.4061 2.00000
10 -9.9536 2.00000
11 -9.3836 2.00000
12 -9.1975 2.00000
13 -8.7758 2.00000
14 -8.5584 2.00000
15 -8.3903 2.00000
16 -7.9771 2.00000
17 -7.6740 2.00000
18 -7.3609 2.00000
19 -7.1043 2.00000
20 -7.0325 2.00000
21 -6.8007 2.00000
22 -6.1893 2.00008
23 -6.1111 2.00069
24 -5.9395 2.02197
25 -5.7140 1.96360
26 -0.3927 -0.00000
27 0.0957 0.00000
28 0.3418 0.00000
29 0.6331 0.00000
30 0.8530 0.00000
31 0.9186 0.00000
32 1.1344 0.00000
33 1.2763 0.00000
34 1.4165 0.00000
35 1.5848 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3450 2.00000
2 -23.9968 2.00000
3 -23.4913 2.00000
4 -22.9928 2.00000
5 -14.2597 2.00000
6 -13.4126 2.00000
7 -12.7218 2.00000
8 -11.6717 2.00000
9 -10.4102 2.00000
10 -9.9544 2.00000
11 -9.3846 2.00000
12 -9.1901 2.00000
13 -8.7756 2.00000
14 -8.5575 2.00000
15 -8.3882 2.00000
16 -7.9756 2.00000
17 -7.6742 2.00000
18 -7.3630 2.00000
19 -7.1080 2.00000
20 -7.0381 2.00000
21 -6.8039 2.00000
22 -6.1851 2.00009
23 -6.1070 2.00076
24 -5.9364 2.02301
25 -5.7248 1.99168
26 -0.4343 -0.00000
27 0.2899 0.00000
28 0.3909 0.00000
29 0.6132 0.00000
30 0.8698 0.00000
31 0.9074 0.00000
32 1.1005 0.00000
33 1.2881 0.00000
34 1.5166 0.00000
35 1.6142 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3445 2.00000
2 -23.9963 2.00000
3 -23.4909 2.00000
4 -22.9925 2.00000
5 -14.2582 2.00000
6 -13.4132 2.00000
7 -12.7240 2.00000
8 -11.6707 2.00000
9 -10.4044 2.00000
10 -9.9536 2.00000
11 -9.3842 2.00000
12 -9.1980 2.00000
13 -8.7738 2.00000
14 -8.5580 2.00000
15 -8.3897 2.00000
16 -7.9769 2.00000
17 -7.6742 2.00000
18 -7.3600 2.00000
19 -7.1053 2.00000
20 -7.0320 2.00000
21 -6.8013 2.00000
22 -6.1854 2.00009
23 -6.1099 2.00071
24 -5.9394 2.02201
25 -5.7169 1.97162
26 -0.3891 -0.00000
27 0.1563 0.00000
28 0.4033 0.00000
29 0.5832 0.00000
30 0.9288 0.00000
31 1.0428 0.00000
32 1.2070 0.00000
33 1.3142 0.00000
34 1.3574 0.00000
35 1.5489 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
13.642 -16.714 -0.047 -0.022 0.005 0.059 0.028 -0.007
-16.714 20.505 0.060 0.028 -0.007 -0.076 -0.035 0.008
-0.047 0.060 -10.208 0.010 -0.035 12.604 -0.014 0.047
-0.022 0.028 0.010 -10.209 0.060 -0.014 12.605 -0.080
0.005 -0.007 -0.035 0.060 -10.296 0.047 -0.080 12.722
0.059 -0.076 12.604 -0.014 0.047 -15.480 0.019 -0.063
0.028 -0.035 -0.014 12.605 -0.080 0.019 -15.481 0.108
-0.007 0.008 0.047 -0.080 12.722 -0.063 0.108 -15.638
total augmentation occupancy for first ion, spin component: 1
2.983 0.558 0.160 0.074 -0.018 0.065 0.030 -0.007
0.558 0.137 0.154 0.071 -0.017 0.030 0.014 -0.003
0.160 0.154 2.255 -0.018 0.065 0.279 -0.014 0.048
0.074 0.071 -0.018 2.273 -0.114 -0.014 0.283 -0.083
-0.018 -0.017 0.065 -0.114 2.430 0.048 -0.083 0.401
0.065 0.030 0.279 -0.014 0.048 0.039 -0.004 0.014
0.030 0.014 -0.014 0.283 -0.083 -0.004 0.041 -0.023
-0.007 -0.003 0.048 -0.083 0.401 0.014 -0.023 0.074
------------------------ 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 -91.48899 1158.95347 -162.11054 -95.43050 -50.22864 -621.56633
Hartree 693.83512 1527.86093 656.21614 -61.48623 -33.22686 -447.92498
E(xc) -203.70539 -202.43285 -203.72774 -0.03402 -0.14817 -0.43609
Local -1194.93085 -3219.70286 -1089.85235 157.92491 81.61627 1056.49505
n-local 14.20364 12.96281 14.25637 -2.05315 0.38984 1.05493
augment 8.30808 5.74123 8.45598 0.21863 0.18793 0.44930
Kinetic 761.32901 700.82677 764.28042 4.14560 4.44132 10.72711
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.9163297 -8.2574422 -4.9486434 3.2852437 3.0316987 -1.2010034
in kB -7.8768320 -13.2298866 -7.9286042 5.2635430 4.8573189 -1.9242204
external PRESSURE = -9.6784409 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
-----------------------------------------------------------------------------------------------
-.348E+02 0.184E+03 0.635E+02 0.369E+02 -.203E+03 -.725E+02 -.218E+01 0.196E+02 0.913E+01 0.258E-03 -.349E-03 -.139E-03
-.687E+02 -.421E+02 0.133E+03 0.682E+02 0.410E+02 -.146E+03 0.101E-01 0.106E+01 0.126E+02 0.237E-03 -.797E-04 -.241E-03
0.312E+02 0.473E+02 -.141E+03 -.200E+02 -.483E+02 0.152E+03 -.113E+02 0.212E+01 -.104E+02 -.563E-04 -.122E-03 -.312E-04
0.715E+02 -.117E+03 0.876E+01 -.724E+02 0.902E+02 -.272E+02 0.313E-01 0.208E+02 0.197E+02 0.238E-03 0.351E-03 -.332E-03
0.115E+03 0.137E+03 -.710E+01 -.118E+03 -.138E+03 0.654E+01 0.246E+01 0.829E+00 -.300E+00 -.322E-03 -.254E-03 0.126E-03
-.162E+03 0.553E+02 0.304E+02 0.166E+03 -.580E+02 -.290E+02 -.370E+01 0.316E+01 -.151E+01 0.381E-03 0.151E-03 -.216E-03
0.871E+02 -.538E+02 -.138E+03 -.901E+02 0.530E+02 0.144E+03 0.336E+01 0.156E+01 -.641E+01 0.725E-05 0.320E-03 -.134E-03
-.114E+02 -.122E+03 0.521E+02 0.166E+02 0.130E+03 -.529E+02 -.404E+01 -.820E+01 0.909E+00 0.498E-04 0.679E-04 -.441E-04
0.109E+02 0.410E+02 -.269E+02 -.110E+02 -.432E+02 0.285E+02 0.879E-01 0.250E+01 -.172E+01 -.234E-04 -.578E-04 -.789E-05
0.441E+02 0.142E+02 0.274E+02 -.462E+02 -.141E+02 -.291E+02 0.233E+01 -.301E-01 0.195E+01 -.347E-04 -.386E-04 0.102E-04
-.321E+02 0.264E+02 0.330E+02 0.332E+02 -.276E+02 -.350E+02 -.139E+01 0.172E+01 0.210E+01 0.424E-04 -.458E-04 -.312E-04
-.424E+02 0.423E+01 -.296E+02 0.440E+02 -.384E+01 0.317E+02 -.183E+01 -.170E+00 -.240E+01 0.494E-04 -.155E-04 -.106E-04
0.493E+02 -.153E+01 -.170E+02 -.525E+02 0.133E+01 0.172E+02 0.315E+01 0.401E+00 -.202E+00 -.491E-04 -.165E-04 0.152E-04
-.997E+01 -.128E+02 -.475E+02 0.114E+02 0.135E+02 0.502E+02 -.149E+01 -.492E+00 -.278E+01 0.203E-04 0.274E-04 0.348E-04
0.223E+02 -.299E+02 0.241E+02 -.245E+02 0.305E+02 -.245E+02 0.225E+01 -.164E+01 0.438E+00 0.340E-04 0.561E-04 0.262E-04
-.214E+02 -.256E+02 0.344E+02 0.234E+02 0.269E+02 -.371E+02 -.154E+01 -.122E+01 0.249E+01 0.205E-04 0.580E-04 -.223E-04
-.300E+02 -.271E+02 -.247E+02 0.311E+02 0.280E+02 0.270E+02 -.127E+01 -.718E+00 -.263E+01 -.281E-04 0.440E-04 -.124E-04
-.203E+01 -.109E+03 0.271E+01 0.378E+01 0.122E+03 -.355E+01 -.138E+01 -.102E+02 0.109E+01 -.493E-05 -.252E-03 0.123E-04
-----------------------------------------------------------------------------------------------
0.165E+02 -.311E+02 -.221E+02 0.693E-13 0.142E-13 0.311E-14 -.164E+02 0.311E+02 0.221E+02 0.819E-03 -.156E-03 -.997E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69416 2.31883 4.78669 -0.049737 0.301969 0.143932
5.49175 4.74964 3.79193 -0.548097 -0.006277 0.235887
3.31962 3.73850 6.61389 -0.075106 1.164458 0.426856
3.08505 6.39671 5.91341 -0.869700 -5.467721 1.252466
3.30542 2.41880 5.68347 0.128060 -0.995301 -0.863797
5.99943 3.24794 4.34592 -0.485154 0.375318 -0.076957
2.74032 5.21015 7.10694 0.368242 0.793835 -1.094652
5.12445 6.41635 3.88717 1.064999 -0.301133 0.162346
3.25464 1.17861 6.54374 -0.003346 0.346093 -0.124334
2.13927 2.44330 4.72398 0.206304 0.044389 0.249771
6.69330 2.42564 3.28318 -0.220907 0.509174 0.108405
6.91198 3.36030 5.54633 -0.227212 0.223147 -0.284050
1.26467 5.03898 7.21194 0.031525 0.199773 0.055029
3.42816 5.46739 8.40290 -0.088988 0.196535 -0.088663
3.84163 7.23883 3.68534 0.087673 -1.063012 0.128426
5.85953 6.97177 2.73653 0.453232 0.035867 -0.217096
5.74393 6.80775 5.20295 -0.150591 0.166048 -0.272881
3.20355 7.29569 5.84425 0.378801 3.476837 0.259313
-----------------------------------------------------------------------------------
total drift: 0.019896 -0.014495 -0.007609
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.4098738097 eV
energy without entropy= -89.4279010030 energy(sigma->0) = -89.41588287
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.957 0.005 4.201
2 1.230 2.938 0.004 4.171
3 1.234 2.984 0.005 4.222
4 1.231 2.987 0.009 4.227
5 0.669 0.953 0.311 1.932
6 0.664 0.915 0.279 1.859
7 0.666 0.913 0.269 1.848
8 0.678 0.928 0.183 1.789
9 0.150 0.001 0.000 0.150
10 0.150 0.001 0.000 0.150
11 0.149 0.001 0.000 0.149
12 0.149 0.001 0.000 0.150
13 0.151 0.001 0.000 0.152
14 0.151 0.001 0.000 0.152
15 0.145 0.001 0.000 0.146
16 0.154 0.001 0.000 0.155
17 0.149 0.001 0.000 0.150
18 0.170 0.008 0.001 0.179
--------------------------------------------------
tot 9.13 15.59 1.07 25.78
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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): 163.170
User time (sec): 162.278
System time (sec): 0.892
Elapsed time (sec): 163.390
Maximum memory used (kb): 886000.
Average memory used (kb): N/A
Minor page faults: 185151
Major page faults: 0
Voluntary context switches: 4645