iterations/neb0_image04_iter12_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 21:01:10
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 0.229 0.482- 5 1.63 6 1.65
2 0.555 0.467 0.382- 6 1.67 8 1.74
3 0.331 0.373 0.667- 7 1.64 5 1.71
4 0.320 0.642 0.585- 18 0.97 7 1.68
5 0.331 0.233 0.569- 9 1.48 10 1.49 1 1.63 3 1.71
6 0.602 0.317 0.437- 11 1.50 12 1.50 1 1.65 2 1.67
7 0.278 0.525 0.699- 13 1.54 14 1.55 3 1.64 4 1.68
8 0.511 0.634 0.401- 16 1.46 17 1.51 2 1.74
9 0.329 0.116 0.660- 5 1.48
10 0.215 0.238 0.477- 5 1.49
11 0.668 0.239 0.328- 6 1.50
12 0.694 0.331 0.555- 6 1.50
13 0.126 0.507 0.712- 7 1.54
14 0.344 0.550 0.836- 7 1.55
15 0.367 0.764 0.375-
16 0.567 0.694 0.280- 8 1.46
17 0.583 0.679 0.525- 8 1.51
18 0.319 0.737 0.562- 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)
0.469020740 0.229454600 0.481811320
0.555483980 0.466501530 0.382105530
0.331338310 0.372853740 0.666917820
0.319773910 0.641817350 0.584508070
0.331261840 0.232950260 0.568833190
0.602439820 0.316593170 0.437286930
0.278389930 0.525345490 0.698542800
0.510665590 0.634109640 0.400507600
0.328595740 0.115699610 0.659828380
0.214632890 0.238112600 0.476569100
0.668054930 0.238840310 0.327521340
0.693844680 0.330700840 0.555352590
0.125846470 0.506736850 0.712461790
0.344291280 0.549978230 0.836294130
0.367075050 0.763627810 0.375082430
0.567422810 0.693543210 0.279643460
0.582758120 0.678910930 0.525462580
0.319190060 0.736741780 0.562328950
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)
0.46902074 0.22945460 0.48181132
0.55548398 0.46650153 0.38210553
0.33133831 0.37285374 0.66691782
0.31977391 0.64181735 0.58450807
0.33126184 0.23295026 0.56883319
0.60243982 0.31659317 0.43728693
0.27838993 0.52534549 0.69854280
0.51066559 0.63410964 0.40050760
0.32859574 0.11569961 0.65982838
0.21463289 0.23811260 0.47656910
0.66805493 0.23884031 0.32752134
0.69384468 0.33070084 0.55535259
0.12584647 0.50673685 0.71246179
0.34429128 0.54997823 0.83629413
0.36707505 0.76362781 0.37508243
0.56742281 0.69354321 0.27964346
0.58275812 0.67891093 0.52546258
0.31919006 0.73674178 0.56232895
position of ions in cartesian coordinates (Angst):
4.69020740 2.29454600 4.81811320
5.55483980 4.66501530 3.82105530
3.31338310 3.72853740 6.66917820
3.19773910 6.41817350 5.84508070
3.31261840 2.32950260 5.68833190
6.02439820 3.16593170 4.37286930
2.78389930 5.25345490 6.98542800
5.10665590 6.34109640 4.00507600
3.28595740 1.15699610 6.59828380
2.14632890 2.38112600 4.76569100
6.68054930 2.38840310 3.27521340
6.93844680 3.30700840 5.55352590
1.25846470 5.06736850 7.12461790
3.44291280 5.49978230 8.36294130
3.67075050 7.63627810 3.75082430
5.67422810 6.93543210 2.79643460
5.82758120 6.78910930 5.25462580
3.19190060 7.36741780 5.62328950
--------------------------------------------------------------------------------------------------------
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 1343
Maximum index for augmentation-charges 4057 (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) : 0.3593472E+03 (-0.1425340E+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 = 894.75731733
-Hartree energ DENC = -2702.50986311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.28163207
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01227796
eigenvalues EBANDS = -264.89440648
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 359.34721984 eV
energy without entropy = 359.35949780 energy(sigma->0) = 359.35131249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3532199E+03 (-0.3403781E+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 = 894.75731733
-Hartree energ DENC = -2702.50986311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.28163207
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00560143
eigenvalues EBANDS = -618.13220983
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6.12729588 eV
energy without entropy = 6.12169445 energy(sigma->0) = 6.12542874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9864426E+02 (-0.9817460E+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 = 894.75731733
-Hartree energ DENC = -2702.50986311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.28163207
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01239955
eigenvalues EBANDS = -716.78326986
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.51696603 eV
energy without entropy = -92.52936558 energy(sigma->0) = -92.52109921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4951810E+01 (-0.4936549E+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 = 894.75731733
-Hartree energ DENC = -2702.50986311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.28163207
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159620
eigenvalues EBANDS = -721.73427666
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.46877618 eV
energy without entropy = -97.48037238 energy(sigma->0) = -97.47264158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1059907E+00 (-0.1059327E+00)
number of electron 50.0000041 magnetization
augmentation part 2.6760283 magnetization
Broyden mixing:
rms(total) = 0.21243E+01 rms(broyden)= 0.21232E+01
rms(prec ) = 0.26433E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.75731733
-Hartree energ DENC = -2702.50986311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.28163207
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159602
eigenvalues EBANDS = -721.84026719
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.57476688 eV
energy without entropy = -97.58636290 energy(sigma->0) = -97.57863222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 695
total energy-change (2. order) : 0.8376669E+01 (-0.3114716E+01)
number of electron 50.0000035 magnetization
augmentation part 2.0887628 magnetization
Broyden mixing:
rms(total) = 0.10951E+01 rms(broyden)= 0.10946E+01
rms(prec ) = 0.12255E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1120
1.1120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.75731733
-Hartree energ DENC = -2801.84903841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.80790025
PAW double counting = 2948.22893799 -2886.53634270
entropy T*S EENTRO = 0.01159872
eigenvalues EBANDS = -619.25362244
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19809806 eV
energy without entropy = -89.20969677 energy(sigma->0) = -89.20196429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.7150892E+00 (-0.1625831E+00)
number of electron 50.0000034 magnetization
augmentation part 2.0135418 magnetization
Broyden mixing:
rms(total) = 0.47164E+00 rms(broyden)= 0.47158E+00
rms(prec ) = 0.57866E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2353
1.1177 1.3529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.75731733
-Hartree energ DENC = -2821.97805577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.49939916
PAW double counting = 4273.41406514 -4211.76120926
entropy T*S EENTRO = 0.01159895
eigenvalues EBANDS = -600.06127557
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.48300882 eV
energy without entropy = -88.49460777 energy(sigma->0) = -88.48687513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3592424E+00 (-0.6173865E-01)
number of electron 50.0000034 magnetization
augmentation part 2.0345710 magnetization
Broyden mixing:
rms(total) = 0.16817E+00 rms(broyden)= 0.16815E+00
rms(prec ) = 0.22837E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4434
2.1429 1.0936 1.0936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.75731733
-Hartree energ DENC = -2835.93503432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.66778431
PAW double counting = 4876.47012278 -4814.80915582
entropy T*S EENTRO = 0.01159897
eigenvalues EBANDS = -586.92155089
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.12376645 eV
energy without entropy = -88.13536542 energy(sigma->0) = -88.12763277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8134272E-01 (-0.1324849E-01)
number of electron 50.0000035 magnetization
augmentation part 2.0331390 magnetization
Broyden mixing:
rms(total) = 0.43862E-01 rms(broyden)= 0.43834E-01
rms(prec ) = 0.84044E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4612
2.3565 1.0616 1.0616 1.3653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.75731733
-Hartree energ DENC = -2851.34039334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.64098417
PAW double counting = 5097.32367978 -5035.72169443
entropy T*S EENTRO = 0.01160392
eigenvalues EBANDS = -572.34907236
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.04242373 eV
energy without entropy = -88.05402765 energy(sigma->0) = -88.04629170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.6583718E-02 (-0.2913769E-02)
number of electron 50.0000035 magnetization
augmentation part 2.0262070 magnetization
Broyden mixing:
rms(total) = 0.29423E-01 rms(broyden)= 0.29414E-01
rms(prec ) = 0.54809E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5805
2.3303 2.3303 0.9728 1.1347 1.1347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.75731733
-Hartree energ DENC = -2858.10028769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.94200630
PAW double counting = 5121.33332580 -5059.74118297
entropy T*S EENTRO = 0.01160582
eigenvalues EBANDS = -565.87377579
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.03584001 eV
energy without entropy = -88.04744583 energy(sigma->0) = -88.03970862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.5241671E-02 (-0.1912605E-02)
number of electron 50.0000034 magnetization
augmentation part 2.0343048 magnetization
Broyden mixing:
rms(total) = 0.22943E-01 rms(broyden)= 0.22928E-01
rms(prec ) = 0.38048E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4673
2.4195 2.4195 1.0948 1.0948 0.8876 0.8876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.75731733
-Hartree energ DENC = -2860.65115747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.93374384
PAW double counting = 5059.33102303 -4997.70298218
entropy T*S EENTRO = 0.01160327
eigenvalues EBANDS = -563.35578072
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.04108168 eV
energy without entropy = -88.05268496 energy(sigma->0) = -88.04494944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.4140959E-04 (-0.3871409E-03)
number of electron 50.0000034 magnetization
augmentation part 2.0305911 magnetization
Broyden mixing:
rms(total) = 0.15544E-01 rms(broyden)= 0.15541E-01
rms(prec ) = 0.27695E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4946
2.5868 2.5868 0.9279 1.1331 1.1331 1.0474 1.0474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.75731733
-Hartree energ DENC = -2862.27474221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.00825370
PAW double counting = 5073.81447731 -5012.19245717
entropy T*S EENTRO = 0.01160388
eigenvalues EBANDS = -561.80064431
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.04104027 eV
energy without entropy = -88.05264415 energy(sigma->0) = -88.04490823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 689
total energy-change (2. order) :-0.3693511E-02 (-0.7750517E-03)
number of electron 50.0000035 magnetization
augmentation part 2.0296383 magnetization
Broyden mixing:
rms(total) = 0.11996E-01 rms(broyden)= 0.11983E-01
rms(prec ) = 0.19327E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5342
2.9548 2.3645 1.9721 1.1059 1.1059 0.9312 0.9197 0.9197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.75731733
-Hartree energ DENC = -2863.67486895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.02546226
PAW double counting = 5069.16212028 -5007.52944126
entropy T*S EENTRO = 0.01160337
eigenvalues EBANDS = -560.43207801
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.04473378 eV
energy without entropy = -88.05633715 energy(sigma->0) = -88.04860157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.2292993E-02 (-0.1300410E-03)
number of electron 50.0000035 magnetization
augmentation part 2.0286446 magnetization
Broyden mixing:
rms(total) = 0.89530E-02 rms(broyden)= 0.89522E-02
rms(prec ) = 0.13403E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5762
3.5161 2.6138 2.0959 0.9577 0.9577 1.0975 1.0975 0.9453 0.9043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.75731733
-Hartree energ DENC = -2864.90252971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.06007569
PAW double counting = 5075.96174393 -5014.32885599
entropy T*S EENTRO = 0.01160363
eigenvalues EBANDS = -559.24153286
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.04702678 eV
energy without entropy = -88.05863041 energy(sigma->0) = -88.05089465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1852115E-02 (-0.1400465E-03)
number of electron 50.0000035 magnetization
augmentation part 2.0282964 magnetization
Broyden mixing:
rms(total) = 0.31343E-02 rms(broyden)= 0.31258E-02
rms(prec ) = 0.60890E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6872
4.6579 2.6256 2.2555 1.1620 1.1620 0.9626 1.0282 1.0282 0.9948 0.9948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.75731733
-Hartree energ DENC = -2865.38535595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.06194804
PAW double counting = 5073.20206795 -5011.56979700
entropy T*S EENTRO = 0.01160352
eigenvalues EBANDS = -558.76181399
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.04887889 eV
energy without entropy = -88.06048242 energy(sigma->0) = -88.05274673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.1776474E-02 (-0.2236313E-04)
number of electron 50.0000035 magnetization
augmentation part 2.0287700 magnetization
Broyden mixing:
rms(total) = 0.15010E-02 rms(broyden)= 0.15004E-02
rms(prec ) = 0.31892E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7607
5.6016 2.7005 2.3266 1.7370 0.9796 0.9796 1.0613 1.0613 0.9416 0.9892
0.9892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.75731733
-Hartree energ DENC = -2865.57769349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.05644756
PAW double counting = 5071.43358204 -5009.80098425
entropy T*S EENTRO = 0.01160337
eigenvalues EBANDS = -558.56607912
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.05065537 eV
energy without entropy = -88.06225874 energy(sigma->0) = -88.05452316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.8534151E-03 (-0.7324114E-05)
number of electron 50.0000035 magnetization
augmentation part 2.0290128 magnetization
Broyden mixing:
rms(total) = 0.11594E-02 rms(broyden)= 0.11592E-02
rms(prec ) = 0.20664E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8833
6.5509 2.9614 2.2792 2.2792 0.9821 0.9821 1.3733 1.0445 1.0445 0.9246
1.0890 1.0890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.75731733
-Hartree energ DENC = -2865.64024961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.05321005
PAW double counting = 5070.75300767 -5009.12069633
entropy T*S EENTRO = 0.01160322
eigenvalues EBANDS = -558.50085231
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.05150878 eV
energy without entropy = -88.06311200 energy(sigma->0) = -88.05537652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.6407672E-03 (-0.7444795E-05)
number of electron 50.0000035 magnetization
augmentation part 2.0289793 magnetization
Broyden mixing:
rms(total) = 0.76810E-03 rms(broyden)= 0.76778E-03
rms(prec ) = 0.11491E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8843
6.8408 3.3438 2.5824 1.9664 1.7361 0.9794 0.9794 0.9395 0.9395 1.0823
1.0823 1.0119 1.0119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.75731733
-Hartree energ DENC = -2865.64860263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.05158972
PAW double counting = 5072.18769554 -5010.55559651
entropy T*S EENTRO = 0.01160309
eigenvalues EBANDS = -558.49130729
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.05214955 eV
energy without entropy = -88.06375264 energy(sigma->0) = -88.05601725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 501
total energy-change (2. order) :-0.1160836E-03 (-0.8576954E-06)
number of electron 50.0000035 magnetization
augmentation part 2.0288835 magnetization
Broyden mixing:
rms(total) = 0.61275E-03 rms(broyden)= 0.61268E-03
rms(prec ) = 0.86827E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9389
7.3003 3.6259 2.5258 2.1283 0.9783 0.9783 1.5008 1.5008 1.5133 1.0644
1.0644 0.9372 1.0135 1.0135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.75731733
-Hartree energ DENC = -2865.66750619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.05281769
PAW double counting = 5072.84716019 -5011.21530759
entropy T*S EENTRO = 0.01160313
eigenvalues EBANDS = -558.47350139
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.05226563 eV
energy without entropy = -88.06386877 energy(sigma->0) = -88.05613334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 502
total energy-change (2. order) :-0.1041453E-03 (-0.2806252E-05)
number of electron 50.0000035 magnetization
augmentation part 2.0288394 magnetization
Broyden mixing:
rms(total) = 0.56519E-03 rms(broyden)= 0.56460E-03
rms(prec ) = 0.74205E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9296
7.5569 4.1778 2.6048 2.3799 1.8154 0.9774 0.9774 1.1375 1.1375 1.0489
1.0489 1.1448 0.9141 1.0111 1.0111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.75731733
-Hartree energ DENC = -2865.64342699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.05181461
PAW double counting = 5072.34683854 -5010.71476527
entropy T*S EENTRO = 0.01160318
eigenvalues EBANDS = -558.49690237
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.05236978 eV
energy without entropy = -88.06397295 energy(sigma->0) = -88.05623750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1695491E-04 (-0.4424487E-06)
number of electron 50.0000035 magnetization
augmentation part 2.0288617 magnetization
Broyden mixing:
rms(total) = 0.47136E-03 rms(broyden)= 0.47131E-03
rms(prec ) = 0.59879E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9246
7.6796 4.3017 2.5303 2.5303 1.6898 1.6898 1.2085 1.2085 0.9806 0.9806
1.0573 1.0573 1.0015 1.0015 0.9385 0.9385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.75731733
-Hartree energ DENC = -2865.63832042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.05158474
PAW double counting = 5072.38058482 -5010.74846362
entropy T*S EENTRO = 0.01160314
eigenvalues EBANDS = -558.50184392
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.05238673 eV
energy without entropy = -88.06398987 energy(sigma->0) = -88.05625445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 419
total energy-change (2. order) :-0.1899514E-04 (-0.5851990E-06)
number of electron 50.0000035 magnetization
augmentation part 2.0289063 magnetization
Broyden mixing:
rms(total) = 0.26397E-03 rms(broyden)= 0.26368E-03
rms(prec ) = 0.34295E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9595
7.8155 4.7570 2.8450 2.5739 2.0115 2.0115 1.0855 1.0855 0.9849 0.9849
1.0342 1.0342 0.9434 0.9434 1.0456 1.0776 1.0776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.75731733
-Hartree energ DENC = -2865.63491678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.05136078
PAW double counting = 5072.10929895 -5010.47721810
entropy T*S EENTRO = 0.01160311
eigenvalues EBANDS = -558.50500223
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.05240573 eV
energy without entropy = -88.06400884 energy(sigma->0) = -88.05627343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 482
total energy-change (2. order) :-0.8298600E-05 (-0.2489111E-06)
number of electron 50.0000035 magnetization
augmentation part 2.0289063 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.75731733
-Hartree energ DENC = -2865.63584811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.05145955
PAW double counting = 5071.97552378 -5010.34349665
entropy T*S EENTRO = 0.01160313
eigenvalues EBANDS = -558.50412424
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.05241403 eV
energy without entropy = -88.06401715 energy(sigma->0) = -88.05628174
--------------------------------------------------------------------------------------------------------
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 -79.7299 2 -79.6023 3 -79.5900 4 -80.0473 5 -93.3222
6 -93.2439 7 -93.3532 8 -93.4351 9 -39.9213 10 -39.8532
11 -39.7233 12 -39.6552 13 -39.3671 14 -39.2944 15 -38.7632
16 -39.4476 17 -39.7242 18 -44.2407
E-fermi : -5.1079 XC(G=0): -2.6775 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2301 2.00000
2 -23.9996 2.00000
3 -23.3797 2.00000
4 -23.1407 2.00000
5 -14.1629 2.00000
6 -13.5677 2.00000
7 -12.8081 2.00000
8 -11.6506 2.00000
9 -10.4021 2.00000
10 -9.8468 2.00000
11 -9.3522 2.00000
12 -9.0857 2.00000
13 -8.8649 2.00000
14 -8.6724 2.00000
15 -8.3338 2.00000
16 -8.0578 2.00000
17 -7.7873 2.00000
18 -7.3980 2.00000
19 -7.1293 2.00000
20 -7.0304 2.00000
21 -6.8715 2.00000
22 -6.3584 2.00000
23 -6.0290 2.00000
24 -5.8078 2.00001
25 -5.2743 1.99550
26 -1.5918 -0.00000
27 0.0285 -0.00000
28 0.3879 0.00000
29 0.5038 0.00000
30 0.5759 0.00000
31 0.7618 0.00000
32 1.2406 0.00000
33 1.4107 0.00000
34 1.5422 0.00000
35 1.5769 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2307 2.00000
2 -24.0001 2.00000
3 -23.3803 2.00000
4 -23.1412 2.00000
5 -14.1632 2.00000
6 -13.5682 2.00000
7 -12.8083 2.00000
8 -11.6511 2.00000
9 -10.4008 2.00000
10 -9.8476 2.00000
11 -9.3545 2.00000
12 -9.0863 2.00000
13 -8.8647 2.00000
14 -8.6718 2.00000
15 -8.3343 2.00000
16 -8.0585 2.00000
17 -7.7887 2.00000
18 -7.3994 2.00000
19 -7.1298 2.00000
20 -7.0319 2.00000
21 -6.8726 2.00000
22 -6.3594 2.00000
23 -6.0242 2.00000
24 -5.8147 2.00001
25 -5.2751 1.99747
26 -1.5874 -0.00000
27 0.1664 -0.00000
28 0.3889 0.00000
29 0.5507 0.00000
30 0.6016 0.00000
31 0.7120 0.00000
32 0.9654 0.00000
33 1.3757 0.00000
34 1.4518 0.00000
35 1.5764 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2307 2.00000
2 -24.0002 2.00000
3 -23.3801 2.00000
4 -23.1413 2.00000
5 -14.1611 2.00000
6 -13.5697 2.00000
7 -12.8109 2.00000
8 -11.6510 2.00000
9 -10.3959 2.00000
10 -9.8460 2.00000
11 -9.3524 2.00000
12 -9.0958 2.00000
13 -8.8637 2.00000
14 -8.6736 2.00000
15 -8.3364 2.00000
16 -8.0611 2.00000
17 -7.7878 2.00000
18 -7.3991 2.00000
19 -7.1206 2.00000
20 -7.0321 2.00000
21 -6.8680 2.00000
22 -6.3591 2.00000
23 -6.0300 2.00000
24 -5.8081 2.00001
25 -5.2780 2.00375
26 -1.5712 -0.00000
27 -0.0370 -0.00000
28 0.3188 0.00000
29 0.4971 0.00000
30 0.5419 0.00000
31 1.0258 0.00000
32 1.1614 0.00000
33 1.2634 0.00000
34 1.4710 0.00000
35 1.5650 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2306 2.00000
2 -24.0002 2.00000
3 -23.3802 2.00000
4 -23.1412 2.00000
5 -14.1633 2.00000
6 -13.5680 2.00000
7 -12.8082 2.00000
8 -11.6512 2.00000
9 -10.4020 2.00000
10 -9.8471 2.00000
11 -9.3529 2.00000
12 -9.0861 2.00000
13 -8.8652 2.00000
14 -8.6734 2.00000
15 -8.3337 2.00000
16 -8.0587 2.00000
17 -7.7883 2.00000
18 -7.3989 2.00000
19 -7.1295 2.00000
20 -7.0325 2.00000
21 -6.8707 2.00000
22 -6.3592 2.00000
23 -6.0297 2.00000
24 -5.8100 2.00001
25 -5.2745 1.99596
26 -1.5923 -0.00000
27 0.1331 -0.00000
28 0.3598 0.00000
29 0.4726 0.00000
30 0.6216 0.00000
31 0.8757 0.00000
32 0.9993 0.00000
33 1.3366 0.00000
34 1.4857 0.00000
35 1.5986 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2306 2.00000
2 -24.0001 2.00000
3 -23.3801 2.00000
4 -23.1412 2.00000
5 -14.1611 2.00000
6 -13.5697 2.00000
7 -12.8109 2.00000
8 -11.6510 2.00000
9 -10.3944 2.00000
10 -9.8462 2.00000
11 -9.3544 2.00000
12 -9.0958 2.00000
13 -8.8630 2.00000
14 -8.6727 2.00000
15 -8.3363 2.00000
16 -8.0612 2.00000
17 -7.7886 2.00000
18 -7.3995 2.00000
19 -7.1204 2.00000
20 -7.0325 2.00000
21 -6.8685 2.00000
22 -6.3594 2.00000
23 -6.0245 2.00000
24 -5.8142 2.00001
25 -5.2784 2.00449
26 -1.5687 -0.00000
27 0.0222 -0.00000
28 0.4415 0.00000
29 0.4905 0.00000
30 0.6846 0.00000
31 0.8586 0.00000
32 1.0465 0.00000
33 1.2677 0.00000
34 1.4228 0.00000
35 1.4562 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2307 2.00000
2 -24.0000 2.00000
3 -23.3802 2.00000
4 -23.1413 2.00000
5 -14.1611 2.00000
6 -13.5697 2.00000
7 -12.8109 2.00000
8 -11.6511 2.00000
9 -10.3956 2.00000
10 -9.8459 2.00000
11 -9.3528 2.00000
12 -9.0956 2.00000
13 -8.8633 2.00000
14 -8.6743 2.00000
15 -8.3357 2.00000
16 -8.0612 2.00000
17 -7.7882 2.00000
18 -7.3992 2.00000
19 -7.1200 2.00000
20 -7.0334 2.00000
21 -6.8666 2.00000
22 -6.3592 2.00000
23 -6.0297 2.00000
24 -5.8096 2.00001
25 -5.2776 2.00291
26 -1.5721 -0.00000
27 -0.0281 -0.00000
28 0.3915 0.00000
29 0.5607 0.00000
30 0.6681 0.00000
31 0.9158 0.00000
32 0.9611 0.00000
33 1.2328 0.00000
34 1.4124 0.00000
35 1.5921 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2306 2.00000
2 -24.0001 2.00000
3 -23.3802 2.00000
4 -23.1412 2.00000
5 -14.1631 2.00000
6 -13.5681 2.00000
7 -12.8082 2.00000
8 -11.6512 2.00000
9 -10.4005 2.00000
10 -9.8476 2.00000
11 -9.3549 2.00000
12 -9.0862 2.00000
13 -8.8644 2.00000
14 -8.6723 2.00000
15 -8.3337 2.00000
16 -8.0587 2.00000
17 -7.7893 2.00000
18 -7.3995 2.00000
19 -7.1292 2.00000
20 -7.0328 2.00000
21 -6.8712 2.00000
22 -6.3593 2.00000
23 -6.0241 2.00000
24 -5.8164 2.00001
25 -5.2748 1.99676
26 -1.5876 -0.00000
27 0.2143 -0.00000
28 0.3988 0.00000
29 0.5394 0.00000
30 0.6154 0.00000
31 0.8349 0.00000
32 1.1060 0.00000
33 1.2429 0.00000
34 1.4162 0.00000
35 1.4800 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2301 2.00000
2 -23.9997 2.00000
3 -23.3798 2.00000
4 -23.1408 2.00000
5 -14.1609 2.00000
6 -13.5694 2.00000
7 -12.8106 2.00000
8 -11.6507 2.00000
9 -10.3939 2.00000
10 -9.8459 2.00000
11 -9.3544 2.00000
12 -9.0954 2.00000
13 -8.8622 2.00000
14 -8.6728 2.00000
15 -8.3354 2.00000
16 -8.0609 2.00000
17 -7.7888 2.00000
18 -7.3990 2.00000
19 -7.1194 2.00000
20 -7.0329 2.00000
21 -6.8665 2.00000
22 -6.3587 2.00000
23 -6.0236 2.00000
24 -5.8153 2.00001
25 -5.2777 2.00312
26 -1.5692 -0.00000
27 0.0229 -0.00000
28 0.4829 0.00000
29 0.5338 0.00000
30 0.6935 0.00000
31 0.9476 0.00000
32 1.1873 0.00000
33 1.2446 0.00000
34 1.3083 0.00000
35 1.5578 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
13.686 -16.770 -0.041 -0.023 0.006 0.052 0.029 -0.008
-16.770 20.578 0.052 0.029 -0.008 -0.066 -0.036 0.010
-0.041 0.052 -10.256 0.011 -0.037 12.670 -0.015 0.049
-0.023 0.029 0.011 -10.260 0.062 -0.015 12.675 -0.083
0.006 -0.008 -0.037 0.062 -10.356 0.049 -0.083 12.803
0.052 -0.066 12.670 -0.015 0.049 -15.571 0.020 -0.066
0.029 -0.036 -0.015 12.675 -0.083 0.020 -15.579 0.112
-0.008 0.010 0.049 -0.083 12.803 -0.066 0.112 -15.751
total augmentation occupancy for first ion, spin component: 1
3.013 0.574 0.144 0.079 -0.025 0.059 0.032 -0.010
0.574 0.140 0.134 0.073 -0.019 0.027 0.014 -0.004
0.144 0.134 2.264 -0.024 0.069 0.278 -0.016 0.050
0.079 0.073 -0.024 2.293 -0.123 -0.016 0.287 -0.085
-0.025 -0.019 0.069 -0.123 2.464 0.050 -0.085 0.415
0.059 0.027 0.278 -0.016 0.050 0.038 -0.005 0.014
0.032 0.014 -0.016 0.287 -0.085 -0.005 0.042 -0.024
-0.010 -0.004 0.050 -0.085 0.415 0.014 -0.024 0.078
------------------------ 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 -83.95719 1181.04269 -202.33029 -95.29792 -86.20644 -626.94235
Hartree 689.34444 1555.03245 621.26390 -59.91585 -40.35206 -443.48281
E(xc) -202.54237 -201.35597 -202.72764 -0.17608 -0.15401 -0.46626
Local -1193.39781 -3273.83117 -1013.94255 153.55616 119.50022 1055.71924
n-local 12.45409 13.78703 15.76981 -0.76413 -1.28331 0.73243
augment 8.21058 5.68821 8.19684 0.41356 0.46094 0.51917
Kinetic 755.38629 697.05500 761.03872 6.37259 8.26120 11.64346
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.9689057 -15.0487068 -5.1981596 4.1883243 0.2265339 -2.2771286
in kB -11.1654227 -24.1106968 -8.3283735 6.7104382 0.3629474 -3.6483638
external PRESSURE = -14.5348310 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
-----------------------------------------------------------------------------------------------
-.323E+02 0.179E+03 0.617E+02 0.349E+02 -.195E+03 -.710E+02 -.225E+01 0.168E+02 0.916E+01 -.340E-03 -.195E-04 0.255E-03
-.748E+02 -.490E+02 0.137E+03 0.762E+02 0.508E+02 -.152E+03 -.239E+01 -.588E+00 0.152E+02 0.678E-04 0.406E-04 -.397E-03
0.357E+02 0.562E+02 -.144E+03 -.255E+02 -.628E+02 0.157E+03 -.998E+01 0.585E+01 -.139E+02 -.365E-03 -.370E-03 -.869E-03
0.607E+02 -.121E+03 0.588E+00 -.536E+02 0.104E+03 -.136E+02 -.714E+01 0.154E+02 0.135E+02 -.125E-03 0.389E-03 0.407E-03
0.119E+03 0.126E+03 -.174E+02 -.121E+03 -.129E+03 0.162E+02 0.194E+01 0.407E+01 0.197E+01 0.371E-03 -.888E-03 -.847E-03
-.163E+03 0.631E+02 0.284E+02 0.167E+03 -.647E+02 -.275E+02 -.372E+01 0.205E+01 -.888E+00 -.477E-03 0.496E-04 -.131E-03
0.923E+02 -.591E+02 -.128E+03 -.953E+02 0.573E+02 0.134E+03 0.252E+01 0.200E+01 -.499E+01 -.466E-03 0.858E-03 0.374E-03
-.275E+01 -.117E+03 0.501E+02 0.131E+02 0.125E+03 -.522E+02 -.102E+02 -.729E+01 0.189E+01 0.119E-03 -.216E-03 -.243E-03
0.103E+02 0.402E+02 -.288E+02 -.104E+02 -.427E+02 0.308E+02 0.394E-01 0.253E+01 -.198E+01 -.957E-05 -.603E-04 -.831E-04
0.446E+02 0.136E+02 0.267E+02 -.471E+02 -.135E+02 -.286E+02 0.248E+01 -.120E+00 0.199E+01 0.435E-04 -.671E-04 0.185E-04
-.315E+02 0.264E+02 0.344E+02 0.328E+02 -.278E+02 -.367E+02 -.138E+01 0.167E+01 0.230E+01 0.270E-05 -.319E-04 -.160E-04
-.427E+02 0.418E+01 -.298E+02 0.445E+02 -.384E+01 0.321E+02 -.189E+01 -.281E+00 -.245E+01 0.997E-05 -.693E-05 -.113E-04
0.483E+02 -.231E+01 -.162E+02 -.504E+02 0.235E+01 0.162E+02 0.281E+01 0.435E+00 -.297E+00 -.611E-04 0.547E-04 0.386E-04
-.842E+01 -.132E+02 -.474E+02 0.926E+01 0.138E+02 0.491E+02 -.122E+01 -.352E+00 -.256E+01 -.212E-04 0.110E-03 0.536E-04
0.152E+02 -.265E+02 0.232E+02 -.146E+02 0.254E+02 -.231E+02 0.816E+00 -.897E+00 0.355E+00 0.267E-04 0.808E-04 -.279E-04
-.175E+02 -.263E+02 0.363E+02 0.192E+02 0.276E+02 -.394E+02 -.117E+01 -.142E+01 0.270E+01 0.770E-05 0.313E-04 -.283E-04
-.322E+02 -.268E+02 -.233E+02 0.334E+02 0.276E+02 0.254E+02 -.146E+01 -.888E+00 -.248E+01 0.173E-04 0.387E-04 -.183E-04
0.116E+02 -.984E+02 0.144E+02 -.118E+02 0.106E+03 -.162E+02 -.536E-01 -.788E+01 0.209E+01 0.679E-05 0.295E-03 -.491E-04
-----------------------------------------------------------------------------------------------
0.323E+02 -.311E+02 -.217E+02 0.320E-13 -.426E-13 0.178E-13 -.323E+02 0.311E+02 0.217E+02 -.119E-02 0.288E-03 -.157E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69021 2.29455 4.81811 0.327045 -0.016171 -0.145350
5.55484 4.66502 3.82106 -1.049506 1.290343 0.332227
3.31338 3.72854 6.66918 0.183870 -0.766590 -1.257422
3.19774 6.41817 5.84508 -0.020549 -1.633267 0.537298
3.31262 2.32950 5.68833 -0.031635 1.351453 0.820283
6.02440 3.16593 4.37287 -0.459951 0.415718 -0.006443
2.78390 5.25345 6.98543 -0.508559 0.205183 1.076532
5.10666 6.34110 4.00508 0.118384 0.694657 -0.178588
3.28596 1.15700 6.59828 -0.033720 0.007255 0.006605
2.14633 2.38113 4.76569 -0.017512 -0.037147 0.026444
6.68055 2.38840 3.27521 -0.106984 0.253143 0.069627
6.93845 3.30701 5.55353 -0.115779 0.060808 -0.139367
1.25846 5.06737 7.12462 0.713015 0.479369 -0.201274
3.44291 5.49978 8.36294 -0.385114 0.232672 -0.847381
3.67075 7.63628 3.75082 1.328162 -2.004669 0.432807
5.67423 6.93543 2.79643 0.560277 -0.138623 -0.464694
5.82758 6.78911 5.25463 -0.284365 -0.081857 -0.317653
3.19190 7.36742 5.62329 -0.217080 -0.312278 0.256350
-----------------------------------------------------------------------------------
total drift: -0.001355 -0.010700 0.004497
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -88.0524140268 eV
energy without entropy= -88.0640171538 energy(sigma->0) = -88.05628174
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.975 0.005 4.216
2 1.234 2.923 0.004 4.162
3 1.237 2.947 0.004 4.188
4 1.231 2.962 0.007 4.200
5 0.671 0.935 0.285 1.892
6 0.669 0.931 0.289 1.889
7 0.660 0.903 0.282 1.844
8 0.678 0.839 0.158 1.675
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.150 0.001 0.000 0.151
12 0.150 0.001 0.000 0.151
13 0.146 0.001 0.000 0.146
14 0.145 0.001 0.000 0.146
15 0.121 0.000 0.000 0.121
16 0.155 0.001 0.000 0.155
17 0.147 0.001 0.000 0.148
18 0.145 0.006 0.000 0.151
--------------------------------------------------
tot 9.08 15.43 1.03 25.54
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): 162.632
User time (sec): 161.804
System time (sec): 0.828
Elapsed time (sec): 162.776
Maximum memory used (kb): 885780.
Average memory used (kb): N/A
Minor page faults: 184205
Major page faults: 0
Voluntary context switches: 2493