iterations/neb0_image07_iter62_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 23:22:11
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 0.471 0.219 0.484- 6 1.65 5 1.65
2 0.550 0.464 0.403- 8 1.63 6 1.63
3 0.332 0.355 0.674- 7 1.64 5 1.65
4 0.368 0.588 0.550- 7 1.64 8 1.65
5 0.332 0.225 0.573- 9 1.49 10 1.50 3 1.65 1 1.65
6 0.599 0.313 0.443- 11 1.48 12 1.49 2 1.63 1 1.65
7 0.298 0.516 0.680- 14 1.48 13 1.48 4 1.64 3 1.64
8 0.501 0.610 0.456- 16 1.48 17 1.49 2 1.63 4 1.65
9 0.327 0.104 0.659- 5 1.49
10 0.216 0.234 0.480- 5 1.50
11 0.663 0.254 0.323- 6 1.48
12 0.693 0.328 0.558- 6 1.49
13 0.152 0.538 0.673- 7 1.48
14 0.354 0.571 0.806- 7 1.48
15 0.348 0.814 0.419- 18 0.75
16 0.483 0.684 0.329- 8 1.48
17 0.602 0.680 0.540- 8 1.49
18 0.323 0.776 0.479- 15 0.75
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)
0.470654460 0.218713250 0.483729270
0.549918870 0.463774820 0.403124360
0.331899720 0.355394790 0.674353210
0.367720350 0.588128240 0.550459370
0.332381160 0.225060130 0.573441310
0.599153260 0.313196980 0.443027110
0.298085410 0.516141920 0.680230600
0.501054230 0.610246140 0.455835510
0.327295650 0.103807520 0.659461790
0.215666660 0.233772700 0.479833180
0.662644800 0.253924090 0.323184820
0.692562060 0.327752400 0.558055900
0.151503630 0.537801570 0.673164770
0.354330540 0.571252470 0.805805000
0.347825920 0.813659390 0.419340390
0.482728170 0.684304300 0.328834260
0.601918670 0.679516650 0.540371280
0.322742580 0.776070600 0.478805850
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)
0.47065446 0.21871325 0.48372927
0.54991887 0.46377482 0.40312436
0.33189972 0.35539479 0.67435321
0.36772035 0.58812824 0.55045937
0.33238116 0.22506013 0.57344131
0.59915326 0.31319698 0.44302711
0.29808541 0.51614192 0.68023060
0.50105423 0.61024614 0.45583551
0.32729565 0.10380752 0.65946179
0.21566666 0.23377270 0.47983318
0.66264480 0.25392409 0.32318482
0.69256206 0.32775240 0.55805590
0.15150363 0.53780157 0.67316477
0.35433054 0.57125247 0.80580500
0.34782592 0.81365939 0.41934039
0.48272817 0.68430430 0.32883426
0.60191867 0.67951665 0.54037128
0.32274258 0.77607060 0.47880585
position of ions in cartesian coordinates (Angst):
4.70654460 2.18713250 4.83729270
5.49918870 4.63774820 4.03124360
3.31899720 3.55394790 6.74353210
3.67720350 5.88128240 5.50459370
3.32381160 2.25060130 5.73441310
5.99153260 3.13196980 4.43027110
2.98085410 5.16141920 6.80230600
5.01054230 6.10246140 4.55835510
3.27295650 1.03807520 6.59461790
2.15666660 2.33772700 4.79833180
6.62644800 2.53924090 3.23184820
6.92562060 3.27752400 5.58055900
1.51503630 5.37801570 6.73164770
3.54330540 5.71252470 8.05805000
3.47825920 8.13659390 4.19340390
4.82728170 6.84304300 3.28834260
6.01918670 6.79516650 5.40371280
3.22742580 7.76070600 4.78805850
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1349
Maximum index for augmentation-charges 4066 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3783126E+03 (-0.1428396E+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 = 1130.52101881
-Hartree energ DENC = -2919.60523105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.45987090
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00639940
eigenvalues EBANDS = -265.79425885
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 378.31261722 eV
energy without entropy = 378.30621782 energy(sigma->0) = 378.31048408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3738964E+03 (-0.3605619E+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 = 1130.52101881
-Hartree energ DENC = -2919.60523105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.45987090
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00582963
eigenvalues EBANDS = -639.69010402
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.41620228 eV
energy without entropy = 4.41037264 energy(sigma->0) = 4.41425906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1007896E+03 (-0.1004601E+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 = 1130.52101881
-Hartree energ DENC = -2919.60523105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.45987090
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01577457
eigenvalues EBANDS = -740.48967856
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.37342733 eV
energy without entropy = -96.38920190 energy(sigma->0) = -96.37868552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4481290E+01 (-0.4470851E+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 = 1130.52101881
-Hartree energ DENC = -2919.60523105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.45987090
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02179401
eigenvalues EBANDS = -744.97698799
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.85471732 eV
energy without entropy = -100.87651133 energy(sigma->0) = -100.86198199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8790015E-01 (-0.8786322E-01)
number of electron 50.0000018 magnetization
augmentation part 2.6991845 magnetization
Broyden mixing:
rms(total) = 0.22767E+01 rms(broyden)= 0.22759E+01
rms(prec ) = 0.27779E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.52101881
-Hartree energ DENC = -2919.60523105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.45987090
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02134154
eigenvalues EBANDS = -745.06443567
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.94261747 eV
energy without entropy = -100.96395901 energy(sigma->0) = -100.94973132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8630445E+01 (-0.3064530E+01)
number of electron 50.0000014 magnetization
augmentation part 2.1335836 magnetization
Broyden mixing:
rms(total) = 0.11932E+01 rms(broyden)= 0.11929E+01
rms(prec ) = 0.13262E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1967
1.1967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.52101881
-Hartree energ DENC = -3021.67224899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.23077464
PAW double counting = 3166.23787378 -3104.63108309
entropy T*S EENTRO = 0.02029546
eigenvalues EBANDS = -639.65395440
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.31217260 eV
energy without entropy = -92.33246806 energy(sigma->0) = -92.31893775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8804314E+00 (-0.1669008E+00)
number of electron 50.0000014 magnetization
augmentation part 2.0459038 magnetization
Broyden mixing:
rms(total) = 0.48232E+00 rms(broyden)= 0.48226E+00
rms(prec ) = 0.58732E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2799
1.1099 1.4500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.52101881
-Hartree energ DENC = -3048.80223508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.41081971
PAW double counting = 4904.00123639 -4842.52630608
entropy T*S EENTRO = 0.01732123
eigenvalues EBANDS = -613.68874741
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43174123 eV
energy without entropy = -91.44906246 energy(sigma->0) = -91.43751497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3845399E+00 (-0.5628077E-01)
number of electron 50.0000014 magnetization
augmentation part 2.0650853 magnetization
Broyden mixing:
rms(total) = 0.16278E+00 rms(broyden)= 0.16276E+00
rms(prec ) = 0.22327E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4698
2.1842 1.1127 1.1127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.52101881
-Hartree energ DENC = -3064.84110921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.70929438
PAW double counting = 5682.17358769 -5620.71063148
entropy T*S EENTRO = 0.01516055
eigenvalues EBANDS = -598.54967325
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04720131 eV
energy without entropy = -91.06236186 energy(sigma->0) = -91.05225482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8497993E-01 (-0.1329622E-01)
number of electron 50.0000014 magnetization
augmentation part 2.0675317 magnetization
Broyden mixing:
rms(total) = 0.42834E-01 rms(broyden)= 0.42812E-01
rms(prec ) = 0.87461E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5876
2.4558 1.0982 1.0982 1.6980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.52101881
-Hartree energ DENC = -3080.83656700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70103868
PAW double counting = 5981.54273979 -5920.13427713
entropy T*S EENTRO = 0.01493873
eigenvalues EBANDS = -583.40626445
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.96222137 eV
energy without entropy = -90.97716010 energy(sigma->0) = -90.96720095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9996972E-02 (-0.4865972E-02)
number of electron 50.0000014 magnetization
augmentation part 2.0566510 magnetization
Broyden mixing:
rms(total) = 0.31378E-01 rms(broyden)= 0.31365E-01
rms(prec ) = 0.54446E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6355
2.4700 2.4700 0.9383 1.1495 1.1495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.52101881
-Hartree energ DENC = -3091.31278573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11152708
PAW double counting = 5998.51734214 -5937.12484750
entropy T*S EENTRO = 0.01518622
eigenvalues EBANDS = -573.31481662
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.95222440 eV
energy without entropy = -90.96741062 energy(sigma->0) = -90.95728647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4318808E-02 (-0.1238563E-02)
number of electron 50.0000014 magnetization
augmentation part 2.0634237 magnetization
Broyden mixing:
rms(total) = 0.13895E-01 rms(broyden)= 0.13888E-01
rms(prec ) = 0.30146E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6421
2.7912 2.0677 1.7341 0.9434 1.1582 1.1582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.52101881
-Hartree energ DENC = -3092.42142247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.01163996
PAW double counting = 5912.40584816 -5850.96641730
entropy T*S EENTRO = 0.01507678
eigenvalues EBANDS = -572.15743834
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.95654321 eV
energy without entropy = -90.97161999 energy(sigma->0) = -90.96156880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3127033E-02 (-0.3636169E-03)
number of electron 50.0000014 magnetization
augmentation part 2.0652429 magnetization
Broyden mixing:
rms(total) = 0.13662E-01 rms(broyden)= 0.13661E-01
rms(prec ) = 0.22006E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7198
3.3129 2.6373 1.7992 1.0149 1.0149 1.1297 1.1297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.52101881
-Hartree energ DENC = -3095.28955518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09965142
PAW double counting = 5927.72053028 -5866.27482761
entropy T*S EENTRO = 0.01504625
eigenvalues EBANDS = -569.38668540
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.95967024 eV
energy without entropy = -90.97471649 energy(sigma->0) = -90.96468566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 757
total energy-change (2. order) :-0.3663555E-02 (-0.1851818E-03)
number of electron 50.0000014 magnetization
augmentation part 2.0621268 magnetization
Broyden mixing:
rms(total) = 0.53376E-02 rms(broyden)= 0.53337E-02
rms(prec ) = 0.10145E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7774
4.1181 2.5011 2.2425 0.9481 1.0821 1.0821 1.1224 1.1224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.52101881
-Hartree energ DENC = -3096.86186944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11508589
PAW double counting = 5927.67878034 -5866.23511883
entropy T*S EENTRO = 0.01511981
eigenvalues EBANDS = -567.83150158
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.96333380 eV
energy without entropy = -90.97845361 energy(sigma->0) = -90.96837373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2655515E-02 (-0.6519654E-04)
number of electron 50.0000014 magnetization
augmentation part 2.0609964 magnetization
Broyden mixing:
rms(total) = 0.49256E-02 rms(broyden)= 0.49242E-02
rms(prec ) = 0.74967E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9189
5.4447 2.6576 2.3920 1.5782 0.9171 1.0976 1.0976 1.0425 1.0425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.52101881
-Hartree energ DENC = -3097.76081308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.14066912
PAW double counting = 5939.71004733 -5878.26849166
entropy T*S EENTRO = 0.01513853
eigenvalues EBANDS = -566.95870956
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.96598931 eV
energy without entropy = -90.98112784 energy(sigma->0) = -90.97103549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2837022E-02 (-0.3087841E-04)
number of electron 50.0000014 magnetization
augmentation part 2.0609905 magnetization
Broyden mixing:
rms(total) = 0.36722E-02 rms(broyden)= 0.36718E-02
rms(prec ) = 0.50742E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9707
6.2962 2.8052 2.3886 1.9952 1.0985 1.0985 0.9389 0.9389 1.0733 1.0733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.52101881
-Hartree energ DENC = -3098.02695069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.13923240
PAW double counting = 5938.12890568 -5876.68924289
entropy T*S EENTRO = 0.01515949
eigenvalues EBANDS = -566.69210033
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.96882633 eV
energy without entropy = -90.98398582 energy(sigma->0) = -90.97387950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1097605E-02 (-0.3359904E-04)
number of electron 50.0000014 magnetization
augmentation part 2.0625517 magnetization
Broyden mixing:
rms(total) = 0.21353E-02 rms(broyden)= 0.21330E-02
rms(prec ) = 0.29844E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0459
6.8973 3.3128 2.5985 2.0051 1.0928 1.0928 1.3509 1.1545 1.1545 0.9227
0.9227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.52101881
-Hartree energ DENC = -3097.81991903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.12194939
PAW double counting = 5930.95708427 -5869.51413742
entropy T*S EENTRO = 0.01514694
eigenvalues EBANDS = -566.88621809
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.96992394 eV
energy without entropy = -90.98507088 energy(sigma->0) = -90.97497292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.6345950E-03 (-0.8659005E-05)
number of electron 50.0000014 magnetization
augmentation part 2.0623115 magnetization
Broyden mixing:
rms(total) = 0.13257E-02 rms(broyden)= 0.13253E-02
rms(prec ) = 0.16653E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0324
7.1223 3.6642 2.6310 2.1822 1.8150 1.0975 1.0975 1.1083 1.1083 0.9242
0.9242 0.7138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.52101881
-Hartree energ DENC = -3097.84408585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.12330704
PAW double counting = 5932.87399002 -5871.43174596
entropy T*S EENTRO = 0.01515363
eigenvalues EBANDS = -566.86334742
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97055853 eV
energy without entropy = -90.98571216 energy(sigma->0) = -90.97560974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1758463E-03 (-0.3043020E-05)
number of electron 50.0000014 magnetization
augmentation part 2.0620886 magnetization
Broyden mixing:
rms(total) = 0.90231E-03 rms(broyden)= 0.90208E-03
rms(prec ) = 0.11350E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0481
7.3773 4.0000 2.5035 2.5035 1.8679 1.0918 1.0918 1.1574 1.1574 1.0409
1.0409 0.8830 0.9098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.52101881
-Hartree energ DENC = -3097.82662869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.12295679
PAW double counting = 5933.45560391 -5872.01345866
entropy T*S EENTRO = 0.01515706
eigenvalues EBANDS = -566.88053480
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97073438 eV
energy without entropy = -90.98589144 energy(sigma->0) = -90.97578673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.7571598E-04 (-0.1629920E-05)
number of electron 50.0000014 magnetization
augmentation part 2.0619499 magnetization
Broyden mixing:
rms(total) = 0.35422E-03 rms(broyden)= 0.35357E-03
rms(prec ) = 0.48568E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9623
7.4249 4.0962 2.5547 2.5547 1.8224 1.1322 1.1322 1.1704 1.1704 1.0694
1.0694 0.9367 0.7672 0.5708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.52101881
-Hartree energ DENC = -3097.81486847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.12257276
PAW double counting = 5933.76126870 -5872.31928242
entropy T*S EENTRO = 0.01515843
eigenvalues EBANDS = -566.89182911
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97081010 eV
energy without entropy = -90.98596853 energy(sigma->0) = -90.97586291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1874044E-04 (-0.7913506E-06)
number of electron 50.0000014 magnetization
augmentation part 2.0620187 magnetization
Broyden mixing:
rms(total) = 0.47622E-03 rms(broyden)= 0.47608E-03
rms(prec ) = 0.60920E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9589
7.6778 4.3710 2.5730 2.5730 1.5669 1.5284 0.9779 0.9779 1.1202 1.1202
1.1240 1.1240 0.9428 0.9428 0.7632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.52101881
-Hartree energ DENC = -3097.80542976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.12190882
PAW double counting = 5933.55030550 -5872.10814278
entropy T*S EENTRO = 0.01515720
eigenvalues EBANDS = -566.90079783
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97082884 eV
energy without entropy = -90.98598604 energy(sigma->0) = -90.97588124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.1665949E-04 (-0.2556036E-06)
number of electron 50.0000014 magnetization
augmentation part 2.0620346 magnetization
Broyden mixing:
rms(total) = 0.26240E-03 rms(broyden)= 0.26234E-03
rms(prec ) = 0.33934E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9892
7.8769 4.7143 2.7492 2.6395 1.9177 1.9177 1.0235 1.0235 1.0696 1.0696
1.1207 1.1207 0.9367 0.9367 0.8550 0.8550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.52101881
-Hartree energ DENC = -3097.80916509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.12212128
PAW double counting = 5933.77008768 -5872.32797810
entropy T*S EENTRO = 0.01515793
eigenvalues EBANDS = -566.89723920
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97084550 eV
energy without entropy = -90.98600342 energy(sigma->0) = -90.97589814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1413461E-04 (-0.3225694E-06)
number of electron 50.0000014 magnetization
augmentation part 2.0619876 magnetization
Broyden mixing:
rms(total) = 0.15282E-03 rms(broyden)= 0.15264E-03
rms(prec ) = 0.18311E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9803
7.9403 4.9600 2.9287 2.6209 2.1095 1.9131 1.0469 1.0469 1.1310 1.1310
1.1408 1.1408 0.9885 0.9885 0.8980 0.8980 0.7814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.52101881
-Hartree energ DENC = -3097.81744196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.12269858
PAW double counting = 5934.18606958 -5872.74407127
entropy T*S EENTRO = 0.01515769
eigenvalues EBANDS = -566.88944226
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97085963 eV
energy without entropy = -90.98601732 energy(sigma->0) = -90.97591219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.3274401E-05 (-0.6183878E-07)
number of electron 50.0000014 magnetization
augmentation part 2.0619876 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1130.52101881
-Hartree energ DENC = -3097.81602838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.12264036
PAW double counting = 5934.08456403 -5872.64253870
entropy T*S EENTRO = 0.01515661
eigenvalues EBANDS = -566.89082683
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97086290 eV
energy without entropy = -90.98601951 energy(sigma->0) = -90.97591511
--------------------------------------------------------------------------------------------------------
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 -79.6693 2 -79.6499 3 -79.7235 4 -79.7568 5 -93.1538
6 -93.0727 7 -93.1875 8 -93.1276 9 -39.6529 10 -39.6370
11 -39.7015 12 -39.6425 13 -39.7719 14 -39.7745 15 -40.3624
16 -39.6387 17 -39.6613 18 -40.5015
E-fermi : -5.7300 XC(G=0): -2.5713 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3613 2.00000
2 -23.8107 2.00000
3 -23.7985 2.00000
4 -23.2358 2.00000
5 -14.2969 2.00000
6 -13.0543 2.00000
7 -13.0320 2.00000
8 -11.0475 2.00000
9 -10.5221 2.00000
10 -9.9764 2.00000
11 -9.5928 2.00000
12 -9.2758 2.00000
13 -9.2018 2.00000
14 -8.9380 2.00000
15 -8.5492 2.00000
16 -8.4603 2.00000
17 -8.0166 2.00000
18 -7.6374 2.00000
19 -7.5664 2.00000
20 -7.1383 2.00000
21 -6.9368 2.00000
22 -6.6985 2.00000
23 -6.2271 2.00247
24 -6.1620 2.00921
25 -5.8939 1.98964
26 0.1716 0.00000
27 0.3633 0.00000
28 0.4421 0.00000
29 0.6336 0.00000
30 0.8160 0.00000
31 1.3146 0.00000
32 1.4384 0.00000
33 1.5168 0.00000
34 1.5889 0.00000
35 1.7387 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3617 2.00000
2 -23.8111 2.00000
3 -23.7990 2.00000
4 -23.2364 2.00000
5 -14.2970 2.00000
6 -13.0548 2.00000
7 -13.0322 2.00000
8 -11.0481 2.00000
9 -10.5214 2.00000
10 -9.9765 2.00000
11 -9.5938 2.00000
12 -9.2763 2.00000
13 -9.2029 2.00000
14 -8.9381 2.00000
15 -8.5492 2.00000
16 -8.4615 2.00000
17 -8.0170 2.00000
18 -7.6383 2.00000
19 -7.5674 2.00000
20 -7.1396 2.00000
21 -6.9379 2.00000
22 -6.6998 2.00000
23 -6.2235 2.00267
24 -6.1630 2.00905
25 -5.8996 2.00265
26 0.3113 0.00000
27 0.3796 0.00000
28 0.4928 0.00000
29 0.6587 0.00000
30 0.7720 0.00000
31 0.9682 0.00000
32 1.3814 0.00000
33 1.5169 0.00000
34 1.6590 0.00000
35 1.7358 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3616 2.00000
2 -23.8112 2.00000
3 -23.7990 2.00000
4 -23.2362 2.00000
5 -14.2961 2.00000
6 -13.0573 2.00000
7 -13.0324 2.00000
8 -11.0447 2.00000
9 -10.5049 2.00000
10 -9.9928 2.00000
11 -9.6057 2.00000
12 -9.2962 2.00000
13 -9.2006 2.00000
14 -8.9375 2.00000
15 -8.5186 2.00000
16 -8.4451 2.00000
17 -8.0379 2.00000
18 -7.6231 2.00000
19 -7.5667 2.00000
20 -7.1429 2.00000
21 -6.9315 2.00000
22 -6.7154 2.00000
23 -6.2258 2.00254
24 -6.1763 2.00706
25 -5.8874 1.97338
26 0.2456 0.00000
27 0.4231 0.00000
28 0.5285 0.00000
29 0.6349 0.00000
30 0.9167 0.00000
31 1.1811 0.00000
32 1.2668 0.00000
33 1.5184 0.00000
34 1.5465 0.00000
35 1.6992 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3616 2.00000
2 -23.8112 2.00000
3 -23.7990 2.00000
4 -23.2362 2.00000
5 -14.2971 2.00000
6 -13.0546 2.00000
7 -13.0322 2.00000
8 -11.0480 2.00000
9 -10.5222 2.00000
10 -9.9769 2.00000
11 -9.5931 2.00000
12 -9.2763 2.00000
13 -9.2026 2.00000
14 -8.9385 2.00000
15 -8.5496 2.00000
16 -8.4599 2.00000
17 -8.0178 2.00000
18 -7.6381 2.00000
19 -7.5673 2.00000
20 -7.1395 2.00000
21 -6.9358 2.00000
22 -6.6998 2.00000
23 -6.2285 2.00239
24 -6.1633 2.00900
25 -5.8957 1.99410
26 0.2812 0.00000
27 0.4143 0.00000
28 0.5378 0.00000
29 0.5764 0.00000
30 0.7706 0.00000
31 0.9126 0.00000
32 1.3474 0.00000
33 1.6057 0.00000
34 1.6700 0.00000
35 1.7842 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3616 2.00000
2 -23.8111 2.00000
3 -23.7991 2.00000
4 -23.2362 2.00000
5 -14.2961 2.00000
6 -13.0576 2.00000
7 -13.0323 2.00000
8 -11.0446 2.00000
9 -10.5039 2.00000
10 -9.9924 2.00000
11 -9.6064 2.00000
12 -9.2961 2.00000
13 -9.2012 2.00000
14 -8.9372 2.00000
15 -8.5178 2.00000
16 -8.4460 2.00000
17 -8.0378 2.00000
18 -7.6232 2.00000
19 -7.5669 2.00000
20 -7.1432 2.00000
21 -6.9322 2.00000
22 -6.7155 2.00000
23 -6.2215 2.00280
24 -6.1766 2.00702
25 -5.8925 1.98647
26 0.3456 0.00000
27 0.5158 0.00000
28 0.5674 0.00000
29 0.7061 0.00000
30 0.8896 0.00000
31 0.9359 0.00000
32 1.2962 0.00000
33 1.4261 0.00000
34 1.4638 0.00000
35 1.5939 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3615 2.00000
2 -23.8112 2.00000
3 -23.7991 2.00000
4 -23.2362 2.00000
5 -14.2962 2.00000
6 -13.0574 2.00000
7 -13.0323 2.00000
8 -11.0447 2.00000
9 -10.5046 2.00000
10 -9.9929 2.00000
11 -9.6056 2.00000
12 -9.2962 2.00000
13 -9.2011 2.00000
14 -8.9377 2.00000
15 -8.5182 2.00000
16 -8.4444 2.00000
17 -8.0385 2.00000
18 -7.6232 2.00000
19 -7.5667 2.00000
20 -7.1429 2.00000
21 -6.9300 2.00000
22 -6.7153 2.00000
23 -6.2263 2.00251
24 -6.1768 2.00699
25 -5.8885 1.97628
26 0.3494 0.00000
27 0.4183 0.00000
28 0.5580 0.00000
29 0.7034 0.00000
30 0.9301 0.00000
31 0.9902 0.00000
32 1.2323 0.00000
33 1.3865 0.00000
34 1.5683 0.00000
35 1.6723 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3616 2.00000
2 -23.8112 2.00000
3 -23.7989 2.00000
4 -23.2363 2.00000
5 -14.2971 2.00000
6 -13.0547 2.00000
7 -13.0322 2.00000
8 -11.0481 2.00000
9 -10.5212 2.00000
10 -9.9765 2.00000
11 -9.5937 2.00000
12 -9.2763 2.00000
13 -9.2034 2.00000
14 -8.9382 2.00000
15 -8.5491 2.00000
16 -8.4604 2.00000
17 -8.0176 2.00000
18 -7.6382 2.00000
19 -7.5676 2.00000
20 -7.1398 2.00000
21 -6.9364 2.00000
22 -6.6998 2.00000
23 -6.2244 2.00262
24 -6.1630 2.00905
25 -5.9006 2.00488
26 0.2916 0.00000
27 0.4348 0.00000
28 0.5724 0.00000
29 0.6732 0.00000
30 0.8540 0.00000
31 1.0149 0.00000
32 1.2525 0.00000
33 1.3598 0.00000
34 1.5526 0.00000
35 1.6925 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3611 2.00000
2 -23.8108 2.00000
3 -23.7987 2.00000
4 -23.2359 2.00000
5 -14.2960 2.00000
6 -13.0573 2.00000
7 -13.0321 2.00000
8 -11.0442 2.00000
9 -10.5035 2.00000
10 -9.9921 2.00000
11 -9.6059 2.00000
12 -9.2957 2.00000
13 -9.2015 2.00000
14 -8.9370 2.00000
15 -8.5172 2.00000
16 -8.4449 2.00000
17 -8.0378 2.00000
18 -7.6226 2.00000
19 -7.5664 2.00000
20 -7.1428 2.00000
21 -6.9303 2.00000
22 -6.7149 2.00000
23 -6.2217 2.00278
24 -6.1764 2.00705
25 -5.8929 1.98738
26 0.3754 0.00000
27 0.5033 0.00000
28 0.5734 0.00000
29 0.7150 0.00000
30 0.9835 0.00000
31 1.1613 0.00000
32 1.2115 0.00000
33 1.3142 0.00000
34 1.4794 0.00000
35 1.5723 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
13.675 -16.756 -0.047 -0.023 0.004 0.059 0.029 -0.005
-16.756 20.560 0.060 0.030 -0.005 -0.076 -0.038 0.006
-0.047 0.060 -10.250 0.010 -0.038 12.662 -0.013 0.050
-0.023 0.030 0.010 -10.249 0.060 -0.013 12.660 -0.080
0.004 -0.005 -0.038 0.060 -10.339 0.050 -0.080 12.781
0.059 -0.076 12.662 -0.013 0.050 -15.561 0.017 -0.068
0.029 -0.038 -0.013 12.660 -0.080 0.017 -15.558 0.107
-0.005 0.006 0.050 -0.080 12.781 -0.068 0.107 -15.721
total augmentation occupancy for first ion, spin component: 1
3.000 0.567 0.165 0.078 -0.014 0.067 0.032 -0.006
0.567 0.139 0.154 0.076 -0.013 0.031 0.015 -0.003
0.165 0.154 2.271 -0.026 0.075 0.284 -0.015 0.052
0.078 0.076 -0.026 2.284 -0.115 -0.015 0.285 -0.082
-0.014 -0.013 0.075 -0.115 2.444 0.052 -0.082 0.406
0.067 0.031 0.284 -0.015 0.052 0.040 -0.004 0.015
0.032 0.015 -0.015 0.285 -0.082 -0.004 0.041 -0.023
-0.006 -0.003 0.052 -0.082 0.406 0.015 -0.023 0.075
------------------------ 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 46.35238 1273.80262 -189.63612 -67.38484 -41.32744 -728.69004
Hartree 769.34421 1716.37673 612.09286 -52.94175 -33.17623 -474.32042
E(xc) -204.87753 -204.19275 -205.03407 -0.10648 -0.11792 -0.62690
Local -1396.23564 -3549.51698 -1008.70922 120.20183 71.95549 1179.41859
n-local 14.46558 14.41551 15.93116 0.51227 0.90297 0.05630
augment 7.68015 6.97675 7.75580 -0.04804 -0.06842 0.78989
Kinetic 753.63216 734.88544 756.83849 -1.73507 1.25880 23.62454
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.1056275 0.2803855 -3.2280436 -1.5020833 -0.5727551 0.2519651
in kB -3.3735887 0.4492274 -5.1718983 -2.4066038 -0.9176553 0.4036928
external PRESSURE = -2.6987532 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
-----------------------------------------------------------------------------------------------
-.363E+02 0.200E+03 0.704E+02 0.379E+02 -.219E+03 -.800E+02 -.165E+01 0.194E+02 0.967E+01 -.442E-04 -.790E-04 0.990E-04
-.113E+03 -.409E+02 0.172E+03 0.113E+03 0.418E+02 -.191E+03 0.372E+00 -.105E+01 0.191E+02 0.111E-03 -.692E-04 -.177E-03
0.644E+02 0.701E+02 -.193E+03 -.579E+02 -.765E+02 0.211E+03 -.656E+01 0.625E+01 -.183E+02 0.576E-04 -.198E-03 0.241E-03
0.935E+02 -.150E+03 -.199E+00 -.105E+03 0.158E+03 -.661E+01 0.115E+02 -.891E+01 0.667E+01 -.669E-04 0.243E-03 0.167E-03
0.120E+03 0.140E+03 -.108E+02 -.123E+03 -.142E+03 0.108E+02 0.261E+01 0.210E+01 -.400E-01 0.432E-05 0.313E-04 0.136E-03
-.174E+03 0.761E+02 0.388E+02 0.177E+03 -.760E+02 -.387E+02 -.315E+01 -.157E+00 -.109E-01 -.456E-04 0.954E-04 -.666E-04
0.111E+03 -.832E+02 -.143E+03 -.112E+03 0.844E+02 0.145E+03 0.170E+01 -.134E+01 -.228E+01 0.743E-04 -.679E-04 0.757E-05
-.793E+02 -.157E+03 0.556E+02 0.828E+02 0.159E+03 -.571E+02 -.331E+01 -.198E+01 0.149E+01 -.370E-04 -.849E-04 -.118E-04
0.117E+02 0.420E+02 -.283E+02 -.118E+02 -.446E+02 0.301E+02 0.102E+00 0.260E+01 -.186E+01 -.904E-05 -.246E-04 0.899E-05
0.462E+02 0.139E+02 0.272E+02 -.485E+02 -.138E+02 -.291E+02 0.242E+01 -.170E+00 0.195E+01 -.386E-05 -.112E-04 0.141E-04
-.325E+02 0.232E+02 0.395E+02 0.339E+02 -.246E+02 -.421E+02 -.138E+01 0.128E+01 0.264E+01 0.115E-04 -.213E-04 -.373E-04
-.462E+02 0.576E+01 -.297E+02 0.482E+02 -.559E+01 0.322E+02 -.198E+01 -.338E+00 -.243E+01 0.178E-04 0.555E-05 0.241E-04
0.517E+02 -.138E+02 -.117E+02 -.550E+02 0.143E+02 0.115E+02 0.317E+01 -.465E+00 0.143E+00 -.330E-04 -.314E-05 0.338E-04
-.581E+01 -.228E+02 -.494E+02 0.709E+01 0.240E+02 0.522E+02 -.122E+01 -.120E+01 -.273E+01 0.135E-04 0.194E-04 0.467E-04
0.536E+01 -.306E+02 0.287E+02 -.383E+01 0.336E+02 -.329E+02 -.167E+01 -.259E+01 0.411E+01 0.143E-04 0.209E-04 0.338E-04
-.285E+01 -.316E+02 0.446E+02 0.232E+01 0.331E+02 -.474E+02 0.327E+00 -.159E+01 0.281E+01 0.187E-04 0.379E-04 -.414E-04
-.401E+02 -.330E+02 -.195E+02 0.424E+02 0.344E+02 0.213E+02 -.213E+01 -.150E+01 -.179E+01 0.221E-06 0.277E-04 0.113E-04
0.246E+02 -.214E+02 -.612E+01 -.267E+02 0.192E+02 0.103E+02 0.182E+01 0.261E+01 -.411E+01 0.172E-04 0.236E-04 0.312E-04
-----------------------------------------------------------------------------------------------
-.971E+00 -.129E+02 -.151E+02 -.110E-12 0.146E-12 -.533E-14 0.973E+00 0.129E+02 0.151E+02 0.101E-03 -.539E-04 0.520E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70654 2.18713 4.83729 -0.042643 0.057103 0.123347
5.49919 4.63775 4.03124 0.190362 -0.155122 -0.106863
3.31900 3.55395 6.74353 -0.032189 -0.111724 0.078102
3.67720 5.88128 5.50459 -0.015838 0.040056 -0.140296
3.32381 2.25060 5.73441 -0.049298 -0.103439 -0.021897
5.99153 3.13197 4.43027 0.021513 -0.083459 0.040639
2.98085 5.16142 6.80231 0.090017 -0.123809 -0.123126
5.01054 6.10246 4.55836 0.144057 -0.017390 -0.028868
3.27296 1.03808 6.59462 -0.007657 0.015547 -0.066124
2.15667 2.33773 4.79833 0.116145 -0.019417 0.092458
6.62645 2.53924 3.23185 0.049608 -0.096650 -0.004646
6.92562 3.27752 5.58056 0.049954 -0.163345 0.053659
1.51504 5.37802 6.73165 -0.065752 0.023802 -0.051299
3.54331 5.71252 8.05805 0.063200 -0.006223 0.066881
3.47826 8.13659 4.19340 -0.139039 0.449719 -0.106859
4.82728 6.84304 3.28834 -0.200606 -0.015261 0.078801
6.01919 6.79517 5.40371 0.112644 -0.050359 0.035321
3.22743 7.76071 4.78806 -0.284477 0.359973 0.080769
-----------------------------------------------------------------------------------
total drift: 0.002400 0.013029 -0.020516
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.9708629045 eV
energy without entropy= -90.9860195150 energy(sigma->0) = -90.97591511
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.967 0.005 4.210
2 1.237 2.984 0.005 4.226
3 1.237 2.971 0.005 4.213
4 1.234 2.982 0.005 4.221
5 0.672 0.951 0.300 1.923
6 0.674 0.964 0.310 1.948
7 0.673 0.961 0.309 1.943
8 0.674 0.959 0.310 1.942
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.160 0.001 0.000 0.162
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.18 15.75 1.25 26.17
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.792
User time (sec): 160.984
System time (sec): 0.808
Elapsed time (sec): 161.996
Maximum memory used (kb): 891008.
Average memory used (kb): N/A
Minor page faults: 146581
Major page faults: 0
Voluntary context switches: 2759