iterations/neb0_image07_iter254_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 08:21:43
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 0.477 0.216 0.501- 5 1.64 6 1.65
2 0.585 0.454 0.429- 8 1.64 6 1.64
3 0.314 0.352 0.667- 5 1.64 7 1.64
4 0.351 0.562 0.501- 8 1.65 7 1.65
5 0.336 0.212 0.585- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.614 0.294 0.455- 11 1.49 12 1.49 2 1.64 1 1.65
7 0.291 0.514 0.647- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.496 0.591 0.431- 16 1.49 17 1.49 2 1.64 4 1.65
9 0.342 0.103 0.685- 5 1.48
10 0.227 0.191 0.486- 5 1.49
11 0.661 0.234 0.327- 6 1.49
12 0.717 0.283 0.562- 6 1.49
13 0.146 0.544 0.646- 7 1.48
14 0.364 0.581 0.758- 7 1.49
15 0.338 0.930 0.501- 18 0.75
16 0.471 0.635 0.291- 8 1.49
17 0.570 0.695 0.509- 8 1.49
18 0.309 0.880 0.549- 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)
0.477027630 0.216073300 0.501477120
0.585355110 0.453624890 0.429233260
0.313580830 0.352254950 0.667319320
0.350588830 0.562140390 0.501106280
0.336172790 0.211919860 0.584870720
0.614174590 0.294449780 0.455063520
0.291218990 0.513763340 0.646888540
0.496453700 0.591184510 0.430776210
0.342202520 0.103088380 0.685251940
0.226629710 0.191410800 0.485814180
0.661097050 0.234430000 0.327333680
0.717067220 0.282898530 0.562280830
0.146010460 0.543989300 0.645811260
0.363905580 0.581261300 0.757664490
0.338002610 0.929691710 0.501498630
0.471296270 0.635141520 0.290639650
0.569850950 0.695305080 0.508580850
0.309451000 0.879890170 0.549447240
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)
0.47702763 0.21607330 0.50147712
0.58535511 0.45362489 0.42923326
0.31358083 0.35225495 0.66731932
0.35058883 0.56214039 0.50110628
0.33617279 0.21191986 0.58487072
0.61417459 0.29444978 0.45506352
0.29121899 0.51376334 0.64688854
0.49645370 0.59118451 0.43077621
0.34220252 0.10308838 0.68525194
0.22662971 0.19141080 0.48581418
0.66109705 0.23443000 0.32733368
0.71706722 0.28289853 0.56228083
0.14601046 0.54398930 0.64581126
0.36390558 0.58126130 0.75766449
0.33800261 0.92969171 0.50149863
0.47129627 0.63514152 0.29063965
0.56985095 0.69530508 0.50858085
0.30945100 0.87989017 0.54944724
position of ions in cartesian coordinates (Angst):
4.77027630 2.16073300 5.01477120
5.85355110 4.53624890 4.29233260
3.13580830 3.52254950 6.67319320
3.50588830 5.62140390 5.01106280
3.36172790 2.11919860 5.84870720
6.14174590 2.94449780 4.55063520
2.91218990 5.13763340 6.46888540
4.96453700 5.91184510 4.30776210
3.42202520 1.03088380 6.85251940
2.26629710 1.91410800 4.85814180
6.61097050 2.34430000 3.27333680
7.17067220 2.82898530 5.62280830
1.46010460 5.43989300 6.45811260
3.63905580 5.81261300 7.57664490
3.38002610 9.29691710 5.01498630
4.71296270 6.35141520 2.90639650
5.69850950 6.95305080 5.08580850
3.09451000 8.79890170 5.49447240
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3719728E+03 (-0.1432580E+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 = 1096.71307287
-Hartree energ DENC = -2887.29245376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16381346
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00597064
eigenvalues EBANDS = -270.34246251
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.97275869 eV
energy without entropy = 371.96678805 energy(sigma->0) = 371.97076848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3681853E+03 (-0.3565083E+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 = 1096.71307287
-Hartree energ DENC = -2887.29245376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16381346
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00929602
eigenvalues EBANDS = -638.53111579
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.78743079 eV
energy without entropy = 3.77813477 energy(sigma->0) = 3.78433212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.1004782E+03 (-0.1001551E+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 = 1096.71307287
-Hartree energ DENC = -2887.29245376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16381346
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01440537
eigenvalues EBANDS = -739.01447222
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.69081629 eV
energy without entropy = -96.70522166 energy(sigma->0) = -96.69561808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4509929E+01 (-0.4498412E+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 = 1096.71307287
-Hartree energ DENC = -2887.29245376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16381346
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01636530
eigenvalues EBANDS = -743.52636121
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.20074535 eV
energy without entropy = -101.21711065 energy(sigma->0) = -101.20620045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8846666E-01 (-0.8841647E-01)
number of electron 50.0000007 magnetization
augmentation part 2.7028494 magnetization
Broyden mixing:
rms(total) = 0.22753E+01 rms(broyden)= 0.22744E+01
rms(prec ) = 0.27777E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.71307287
-Hartree energ DENC = -2887.29245376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16381346
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01611707
eigenvalues EBANDS = -743.61457963
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.28921200 eV
energy without entropy = -101.30532907 energy(sigma->0) = -101.29458436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8671503E+01 (-0.3094124E+01)
number of electron 50.0000006 magnetization
augmentation part 2.1343022 magnetization
Broyden mixing:
rms(total) = 0.11894E+01 rms(broyden)= 0.11890E+01
rms(prec ) = 0.13213E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1925
1.1925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.71307287
-Hartree energ DENC = -2989.35691112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.99261924
PAW double counting = 3163.63295495 -3102.02957242
entropy T*S EENTRO = 0.01779408
eigenvalues EBANDS = -638.22281732
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.61770853 eV
energy without entropy = -92.63550261 energy(sigma->0) = -92.62363989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8576464E+00 (-0.1723746E+00)
number of electron 50.0000005 magnetization
augmentation part 2.0478990 magnetization
Broyden mixing:
rms(total) = 0.48063E+00 rms(broyden)= 0.48056E+00
rms(prec ) = 0.58418E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2789
1.1138 1.4440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.71307287
-Hartree energ DENC = -3016.01978855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.17259172
PAW double counting = 4887.34027106 -4825.86663558
entropy T*S EENTRO = 0.01601545
eigenvalues EBANDS = -612.75074028
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.76006212 eV
energy without entropy = -91.77607757 energy(sigma->0) = -91.76540060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3758731E+00 (-0.5356668E-01)
number of electron 50.0000005 magnetization
augmentation part 2.0669565 magnetization
Broyden mixing:
rms(total) = 0.16265E+00 rms(broyden)= 0.16264E+00
rms(prec ) = 0.22179E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4735
2.1957 1.1124 1.1124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.71307287
-Hartree energ DENC = -3031.65500707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.46916763
PAW double counting = 5664.10759952 -5602.64659435
entropy T*S EENTRO = 0.01431252
eigenvalues EBANDS = -598.02189136
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.38418904 eV
energy without entropy = -91.39850157 energy(sigma->0) = -91.38895989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8262199E-01 (-0.1304054E-01)
number of electron 50.0000006 magnetization
augmentation part 2.0689925 magnetization
Broyden mixing:
rms(total) = 0.42102E-01 rms(broyden)= 0.42081E-01
rms(prec ) = 0.85317E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5842
2.4489 1.0969 1.0969 1.6939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.71307287
-Hartree energ DENC = -3047.41912076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46906722
PAW double counting = 5967.64746518 -5906.24048718
entropy T*S EENTRO = 0.01406521
eigenvalues EBANDS = -583.12078079
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30156705 eV
energy without entropy = -91.31563226 energy(sigma->0) = -91.30625546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 757
total energy-change (2. order) : 0.9060592E-02 (-0.4371533E-02)
number of electron 50.0000005 magnetization
augmentation part 2.0585940 magnetization
Broyden mixing:
rms(total) = 0.29844E-01 rms(broyden)= 0.29833E-01
rms(prec ) = 0.52930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6607
2.5031 2.5031 0.9592 1.1690 1.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.71307287
-Hartree energ DENC = -3057.39091844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85775686
PAW double counting = 5980.79254106 -5919.39979027
entropy T*S EENTRO = 0.01450881
eigenvalues EBANDS = -573.51482856
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29250646 eV
energy without entropy = -91.30701527 energy(sigma->0) = -91.29734273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4655917E-02 (-0.1369998E-02)
number of electron 50.0000005 magnetization
augmentation part 2.0662433 magnetization
Broyden mixing:
rms(total) = 0.15433E-01 rms(broyden)= 0.15424E-01
rms(prec ) = 0.30416E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6526
2.7910 1.9221 1.9221 0.9565 1.1618 1.1618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.71307287
-Hartree energ DENC = -3058.69693581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76158342
PAW double counting = 5896.36228800 -5834.92078844
entropy T*S EENTRO = 0.01461384
eigenvalues EBANDS = -572.16614745
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29716238 eV
energy without entropy = -91.31177622 energy(sigma->0) = -91.30203366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.2864767E-02 (-0.2812116E-03)
number of electron 50.0000005 magnetization
augmentation part 2.0654629 magnetization
Broyden mixing:
rms(total) = 0.95644E-02 rms(broyden)= 0.95637E-02
rms(prec ) = 0.18452E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8080
3.7354 2.5301 2.1063 1.1555 1.1555 0.9542 1.0187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.71307287
-Hartree energ DENC = -3061.71567324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87110926
PAW double counting = 5921.44995903 -5860.00982580
entropy T*S EENTRO = 0.01452263
eigenvalues EBANDS = -569.25834310
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30002715 eV
energy without entropy = -91.31454978 energy(sigma->0) = -91.30486802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.3740480E-02 (-0.1678021E-03)
number of electron 50.0000005 magnetization
augmentation part 2.0635316 magnetization
Broyden mixing:
rms(total) = 0.49922E-02 rms(broyden)= 0.49893E-02
rms(prec ) = 0.92906E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7628
3.8010 2.3108 2.3108 0.9453 1.1848 1.1848 1.1823 1.1823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.71307287
-Hartree energ DENC = -3063.45320708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88576914
PAW double counting = 5918.28522992 -5856.84328517
entropy T*S EENTRO = 0.01456098
eigenvalues EBANDS = -567.54105949
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30376763 eV
energy without entropy = -91.31832861 energy(sigma->0) = -91.30862129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) :-0.3551019E-02 (-0.1039851E-03)
number of electron 50.0000005 magnetization
augmentation part 2.0651267 magnetization
Broyden mixing:
rms(total) = 0.48607E-02 rms(broyden)= 0.48582E-02
rms(prec ) = 0.72774E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8965
5.3534 2.5245 2.4426 1.5299 1.1055 1.1055 0.9149 1.0463 1.0463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.71307287
-Hartree energ DENC = -3063.74079392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87689444
PAW double counting = 5919.79690892 -5858.35456048
entropy T*S EENTRO = 0.01476986
eigenvalues EBANDS = -567.24876153
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30731864 eV
energy without entropy = -91.32208850 energy(sigma->0) = -91.31224193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1263392E-02 (-0.3870978E-04)
number of electron 50.0000005 magnetization
augmentation part 2.0637113 magnetization
Broyden mixing:
rms(total) = 0.33636E-02 rms(broyden)= 0.33620E-02
rms(prec ) = 0.48950E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8607
5.8306 2.7294 2.1763 1.9625 1.1346 1.1346 0.9397 0.9397 0.8797 0.8797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.71307287
-Hartree energ DENC = -3064.12426052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88844321
PAW double counting = 5925.42182900 -5863.98362623
entropy T*S EENTRO = 0.01473757
eigenvalues EBANDS = -566.87392914
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30858204 eV
energy without entropy = -91.32331961 energy(sigma->0) = -91.31349456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.7668214E-03 (-0.1654037E-04)
number of electron 50.0000005 magnetization
augmentation part 2.0637191 magnetization
Broyden mixing:
rms(total) = 0.11874E-02 rms(broyden)= 0.11853E-02
rms(prec ) = 0.23310E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9965
6.8177 3.1767 2.5486 1.9135 1.1740 1.1740 1.2771 0.9483 0.9793 0.9760
0.9760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.71307287
-Hartree energ DENC = -3064.05864360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88046453
PAW double counting = 5922.26425594 -5860.82441970
entropy T*S EENTRO = 0.01467477
eigenvalues EBANDS = -566.93390486
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30934886 eV
energy without entropy = -91.32402363 energy(sigma->0) = -91.31424045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 706
total energy-change (2. order) :-0.9250181E-03 (-0.1291665E-04)
number of electron 50.0000005 magnetization
augmentation part 2.0638496 magnetization
Broyden mixing:
rms(total) = 0.15507E-02 rms(broyden)= 0.15502E-02
rms(prec ) = 0.20407E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9788
7.0266 3.3855 2.5703 2.1106 1.6072 0.9782 0.9782 1.1484 1.1484 0.9122
0.9402 0.9402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.71307287
-Hartree energ DENC = -3064.04553495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87917472
PAW double counting = 5922.10391751 -5860.66329836
entropy T*S EENTRO = 0.01463881
eigenvalues EBANDS = -566.94739568
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31027388 eV
energy without entropy = -91.32491269 energy(sigma->0) = -91.31515348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2171306E-03 (-0.1733987E-05)
number of electron 50.0000005 magnetization
augmentation part 2.0638843 magnetization
Broyden mixing:
rms(total) = 0.88475E-03 rms(broyden)= 0.88466E-03
rms(prec ) = 0.11428E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0241
7.2253 3.8261 2.5383 2.5383 1.6777 1.0627 1.0627 1.1564 1.1564 1.1298
1.1298 0.9225 0.8868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.71307287
-Hartree energ DENC = -3064.00758357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87670232
PAW double counting = 5920.44256907 -5859.00163484
entropy T*S EENTRO = 0.01466803
eigenvalues EBANDS = -566.98343607
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31049101 eV
energy without entropy = -91.32515903 energy(sigma->0) = -91.31538035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.1418418E-03 (-0.4376112E-05)
number of electron 50.0000005 magnetization
augmentation part 2.0638453 magnetization
Broyden mixing:
rms(total) = 0.72394E-03 rms(broyden)= 0.72304E-03
rms(prec ) = 0.92337E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9992
7.4392 4.2540 2.5325 2.5325 1.8806 1.0934 1.0934 1.1480 1.1480 1.1168
0.9673 0.9673 0.9075 0.9075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.71307287
-Hartree energ DENC = -3063.98661843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87575720
PAW double counting = 5920.28771605 -5858.84680871
entropy T*S EENTRO = 0.01469151
eigenvalues EBANDS = -567.00359452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31063285 eV
energy without entropy = -91.32532435 energy(sigma->0) = -91.31553002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1966278E-04 (-0.3888724E-06)
number of electron 50.0000005 magnetization
augmentation part 2.0637992 magnetization
Broyden mixing:
rms(total) = 0.32027E-03 rms(broyden)= 0.32019E-03
rms(prec ) = 0.42304E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0104
7.7604 4.5621 2.7735 2.5045 1.9052 1.1043 1.1043 1.1717 1.1717 1.0091
1.0091 1.2060 1.0275 0.9509 0.8952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.71307287
-Hartree energ DENC = -3063.99725025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87669994
PAW double counting = 5920.71663044 -5859.27584577
entropy T*S EENTRO = 0.01467458
eigenvalues EBANDS = -566.99378553
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31065251 eV
energy without entropy = -91.32532709 energy(sigma->0) = -91.31554404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.2015127E-04 (-0.3438839E-06)
number of electron 50.0000005 magnetization
augmentation part 2.0637598 magnetization
Broyden mixing:
rms(total) = 0.14881E-03 rms(broyden)= 0.14861E-03
rms(prec ) = 0.20384E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0144
7.9105 4.7348 2.7813 2.5812 1.9566 1.9566 1.1255 1.1255 1.1265 1.1265
1.0666 1.0666 0.9391 0.9391 0.8970 0.8970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.71307287
-Hartree energ DENC = -3064.00266682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87715316
PAW double counting = 5920.79986793 -5859.35923421
entropy T*S EENTRO = 0.01467391
eigenvalues EBANDS = -566.98869069
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31067266 eV
energy without entropy = -91.32534657 energy(sigma->0) = -91.31556397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.1242212E-04 (-0.2020450E-06)
number of electron 50.0000005 magnetization
augmentation part 2.0637646 magnetization
Broyden mixing:
rms(total) = 0.98443E-04 rms(broyden)= 0.98296E-04
rms(prec ) = 0.13034E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9899
7.9834 4.8721 2.9372 2.4694 2.3345 1.9068 1.1041 1.1041 1.0037 1.0037
1.1342 1.1342 1.0458 1.0458 0.9365 0.9365 0.8763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.71307287
-Hartree energ DENC = -3064.00393573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87725559
PAW double counting = 5920.92286861 -5859.48231852
entropy T*S EENTRO = 0.01466759
eigenvalues EBANDS = -566.98744668
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31068508 eV
energy without entropy = -91.32535267 energy(sigma->0) = -91.31557428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1411747E-05 (-0.5900654E-07)
number of electron 50.0000005 magnetization
augmentation part 2.0637646 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.71307287
-Hartree energ DENC = -3064.00384583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87725609
PAW double counting = 5920.94627781 -5859.50572664
entropy T*S EENTRO = 0.01466734
eigenvalues EBANDS = -566.98753933
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31068650 eV
energy without entropy = -91.32535383 energy(sigma->0) = -91.31557561
--------------------------------------------------------------------------------------------------------
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 -79.6957 2 -79.7301 3 -79.6878 4 -79.7391 5 -93.0911
6 -93.1666 7 -93.1437 8 -93.1587 9 -39.6331 10 -39.6286
11 -39.6590 12 -39.6425 13 -39.7241 14 -39.7410 15 -40.5742
16 -39.6782 17 -39.6636 18 -40.5623
E-fermi : -5.7007 XC(G=0): -2.5826 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3417 2.00000
2 -23.8057 2.00000
3 -23.7915 2.00000
4 -23.2417 2.00000
5 -14.2974 2.00000
6 -13.1069 2.00000
7 -13.0222 2.00000
8 -11.0749 2.00000
9 -10.3312 2.00000
10 -9.6221 2.00000
11 -9.3654 2.00000
12 -9.2850 2.00000
13 -9.1996 2.00000
14 -9.0167 2.00000
15 -8.7223 2.00000
16 -8.6451 2.00000
17 -8.1466 2.00000
18 -7.5752 2.00000
19 -7.5331 2.00000
20 -7.2388 2.00000
21 -7.0473 2.00000
22 -6.8407 2.00000
23 -6.2261 2.00129
24 -6.1418 2.00780
25 -5.8615 1.98207
26 0.1692 0.00000
27 0.3663 0.00000
28 0.5348 0.00000
29 0.6105 0.00000
30 0.7764 0.00000
31 1.2117 0.00000
32 1.3683 0.00000
33 1.5063 0.00000
34 1.5713 0.00000
35 1.8162 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3421 2.00000
2 -23.8062 2.00000
3 -23.7919 2.00000
4 -23.2422 2.00000
5 -14.2976 2.00000
6 -13.1072 2.00000
7 -13.0227 2.00000
8 -11.0754 2.00000
9 -10.3297 2.00000
10 -9.6235 2.00000
11 -9.3657 2.00000
12 -9.2855 2.00000
13 -9.2018 2.00000
14 -9.0169 2.00000
15 -8.7213 2.00000
16 -8.6463 2.00000
17 -8.1468 2.00000
18 -7.5764 2.00000
19 -7.5344 2.00000
20 -7.2392 2.00000
21 -7.0482 2.00000
22 -6.8416 2.00000
23 -6.2256 2.00130
24 -6.1406 2.00797
25 -5.8673 1.99589
26 0.3097 0.00000
27 0.3359 0.00000
28 0.5151 0.00000
29 0.7418 0.00000
30 0.7927 0.00000
31 0.9301 0.00000
32 1.3469 0.00000
33 1.4597 0.00000
34 1.5401 0.00000
35 1.7779 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3422 2.00000
2 -23.8063 2.00000
3 -23.7918 2.00000
4 -23.2421 2.00000
5 -14.2970 2.00000
6 -13.1082 2.00000
7 -13.0239 2.00000
8 -11.0741 2.00000
9 -10.2624 2.00000
10 -9.7191 2.00000
11 -9.4897 2.00000
12 -9.2731 2.00000
13 -9.1851 2.00000
14 -8.8657 2.00000
15 -8.7204 2.00000
16 -8.6514 2.00000
17 -8.1574 2.00000
18 -7.5760 2.00000
19 -7.5337 2.00000
20 -7.2348 2.00000
21 -7.0524 2.00000
22 -6.8587 2.00000
23 -6.2247 2.00133
24 -6.1421 2.00775
25 -5.8622 1.98380
26 0.2511 0.00000
27 0.3317 0.00000
28 0.5061 0.00000
29 0.6247 0.00000
30 0.9629 0.00000
31 0.9880 0.00000
32 1.3817 0.00000
33 1.5894 0.00000
34 1.6699 0.00000
35 1.8156 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3421 2.00000
2 -23.8062 2.00000
3 -23.7920 2.00000
4 -23.2421 2.00000
5 -14.2976 2.00000
6 -13.1072 2.00000
7 -13.0225 2.00000
8 -11.0754 2.00000
9 -10.3312 2.00000
10 -9.6228 2.00000
11 -9.3660 2.00000
12 -9.2856 2.00000
13 -9.1999 2.00000
14 -9.0177 2.00000
15 -8.7231 2.00000
16 -8.6450 2.00000
17 -8.1475 2.00000
18 -7.5756 2.00000
19 -7.5339 2.00000
20 -7.2390 2.00000
21 -7.0468 2.00000
22 -6.8415 2.00000
23 -6.2285 2.00122
24 -6.1417 2.00782
25 -5.8634 1.98664
26 0.2426 0.00000
27 0.4987 0.00000
28 0.5138 0.00000
29 0.7056 0.00000
30 0.7286 0.00000
31 0.7957 0.00000
32 1.3561 0.00000
33 1.4842 0.00000
34 1.6852 0.00000
35 1.7994 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3420 2.00000
2 -23.8062 2.00000
3 -23.7919 2.00000
4 -23.2422 2.00000
5 -14.2970 2.00000
6 -13.1082 2.00000
7 -13.0240 2.00000
8 -11.0742 2.00000
9 -10.2605 2.00000
10 -9.7193 2.00000
11 -9.4902 2.00000
12 -9.2742 2.00000
13 -9.1863 2.00000
14 -8.8647 2.00000
15 -8.7191 2.00000
16 -8.6521 2.00000
17 -8.1570 2.00000
18 -7.5762 2.00000
19 -7.5339 2.00000
20 -7.2346 2.00000
21 -7.0530 2.00000
22 -6.8588 2.00000
23 -6.2238 2.00136
24 -6.1403 2.00802
25 -5.8671 1.99539
26 0.3517 0.00000
27 0.3832 0.00000
28 0.5193 0.00000
29 0.6079 0.00000
30 0.9442 0.00000
31 1.0343 0.00000
32 1.3754 0.00000
33 1.4159 0.00000
34 1.5527 0.00000
35 1.6812 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3421 2.00000
2 -23.8062 2.00000
3 -23.7919 2.00000
4 -23.2421 2.00000
5 -14.2970 2.00000
6 -13.1082 2.00000
7 -13.0239 2.00000
8 -11.0742 2.00000
9 -10.2621 2.00000
10 -9.7191 2.00000
11 -9.4899 2.00000
12 -9.2731 2.00000
13 -9.1853 2.00000
14 -8.8655 2.00000
15 -8.7206 2.00000
16 -8.6508 2.00000
17 -8.1578 2.00000
18 -7.5758 2.00000
19 -7.5335 2.00000
20 -7.2344 2.00000
21 -7.0515 2.00000
22 -6.8588 2.00000
23 -6.2264 2.00128
24 -6.1412 2.00789
25 -5.8633 1.98644
26 0.2608 0.00000
27 0.3567 0.00000
28 0.5746 0.00000
29 0.6958 0.00000
30 0.9415 0.00000
31 1.0643 0.00000
32 1.2837 0.00000
33 1.4867 0.00000
34 1.4901 0.00000
35 1.7517 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3421 2.00000
2 -23.8063 2.00000
3 -23.7918 2.00000
4 -23.2420 2.00000
5 -14.2976 2.00000
6 -13.1072 2.00000
7 -13.0227 2.00000
8 -11.0753 2.00000
9 -10.3294 2.00000
10 -9.6236 2.00000
11 -9.3658 2.00000
12 -9.2855 2.00000
13 -9.2016 2.00000
14 -9.0174 2.00000
15 -8.7213 2.00000
16 -8.6458 2.00000
17 -8.1473 2.00000
18 -7.5764 2.00000
19 -7.5341 2.00000
20 -7.2388 2.00000
21 -7.0473 2.00000
22 -6.8415 2.00000
23 -6.2276 2.00125
24 -6.1397 2.00811
25 -5.8685 1.99866
26 0.2892 0.00000
27 0.4134 0.00000
28 0.5361 0.00000
29 0.7713 0.00000
30 0.8986 0.00000
31 0.9550 0.00000
32 1.1347 0.00000
33 1.4606 0.00000
34 1.6294 0.00000
35 1.6963 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3417 2.00000
2 -23.8059 2.00000
3 -23.7914 2.00000
4 -23.2418 2.00000
5 -14.2969 2.00000
6 -13.1079 2.00000
7 -13.0238 2.00000
8 -11.0737 2.00000
9 -10.2601 2.00000
10 -9.7189 2.00000
11 -9.4900 2.00000
12 -9.2738 2.00000
13 -9.1862 2.00000
14 -8.8644 2.00000
15 -8.7187 2.00000
16 -8.6512 2.00000
17 -8.1571 2.00000
18 -7.5759 2.00000
19 -7.5331 2.00000
20 -7.2333 2.00000
21 -7.0516 2.00000
22 -6.8579 2.00000
23 -6.2249 2.00133
24 -6.1389 2.00824
25 -5.8679 1.99718
26 0.3127 0.00000
27 0.4097 0.00000
28 0.5415 0.00000
29 0.6403 0.00000
30 1.0752 0.00000
31 1.2036 0.00000
32 1.3419 0.00000
33 1.4544 0.00000
34 1.5314 0.00000
35 1.6891 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
13.683 -16.765 -0.035 -0.019 0.003 0.044 0.023 -0.003
-16.765 20.572 0.044 0.024 -0.003 -0.056 -0.030 0.004
-0.035 0.044 -10.245 0.013 -0.038 12.655 -0.017 0.051
-0.019 0.024 0.013 -10.249 0.062 -0.017 12.661 -0.083
0.003 -0.003 -0.038 0.062 -10.352 0.051 -0.083 12.798
0.044 -0.056 12.655 -0.017 0.051 -15.551 0.023 -0.068
0.023 -0.030 -0.017 12.661 -0.083 0.023 -15.558 0.112
-0.003 0.004 0.051 -0.083 12.798 -0.068 0.112 -15.743
total augmentation occupancy for first ion, spin component: 1
3.019 0.578 0.123 0.064 -0.013 0.050 0.026 -0.005
0.578 0.140 0.113 0.059 -0.008 0.023 0.012 -0.002
0.123 0.113 2.258 -0.028 0.074 0.274 -0.018 0.052
0.064 0.059 -0.028 2.291 -0.121 -0.018 0.284 -0.085
-0.013 -0.008 0.074 -0.121 2.482 0.052 -0.085 0.422
0.050 0.023 0.274 -0.018 0.052 0.037 -0.005 0.015
0.026 0.012 -0.018 0.284 -0.085 -0.005 0.041 -0.024
-0.005 -0.002 0.052 -0.085 0.422 0.015 -0.024 0.080
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 290.61052 1225.78435 -419.68386 -100.58711 -152.43888 -677.25235
Hartree 953.92597 1679.03013 431.04362 -70.44937 -95.83251 -440.62057
E(xc) -204.56842 -204.04851 -204.92823 -0.01968 -0.18449 -0.59295
Local -1820.60868 -3463.62907 -602.28656 170.15338 240.40945 1094.79938
n-local 14.76335 14.17521 15.39067 -0.12617 0.36456 0.86424
augment 7.53680 7.00487 8.00514 0.05336 0.19768 0.69560
Kinetic 748.12262 731.89729 761.90894 0.69683 7.71415 21.60144
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6847707 -2.2526857 -3.0172364 -0.2787569 0.2299673 -0.5051947
in kB -4.3014787 -3.6092019 -4.8341477 -0.4466180 0.3684485 -0.8094115
external PRESSURE = -4.2482761 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
-----------------------------------------------------------------------------------------------
-.439E+02 0.181E+03 0.528E+02 0.450E+02 -.195E+03 -.604E+02 -.826E+00 0.142E+02 0.748E+01 0.772E-04 -.223E-03 -.188E-03
-.173E+03 -.579E+02 0.974E+02 0.185E+03 0.620E+02 -.103E+03 -.118E+02 -.409E+01 0.545E+01 0.131E-03 0.559E-04 -.165E-03
0.947E+02 0.463E+02 -.194E+03 -.944E+02 -.506E+02 0.215E+03 -.311E+00 0.435E+01 -.201E+02 -.272E-03 0.100E-03 -.335E-04
0.129E+03 -.134E+03 0.787E+02 -.146E+03 0.138E+03 -.933E+02 0.169E+02 -.357E+01 0.147E+02 0.106E-03 0.227E-03 -.250E-04
0.107E+03 0.144E+03 -.259E+02 -.109E+03 -.146E+03 0.262E+02 0.209E+01 0.250E+01 -.186E+00 0.236E-03 -.551E-03 -.412E-03
-.166E+03 0.849E+02 0.406E+02 0.169E+03 -.863E+02 -.410E+02 -.338E+01 0.131E+01 0.411E+00 -.310E-03 0.418E-03 -.658E-04
0.103E+03 -.104E+03 -.126E+03 -.105E+03 0.106E+03 0.128E+03 0.116E+01 -.195E+01 -.194E+01 -.730E-04 0.644E-03 -.163E-04
-.604E+02 -.157E+03 0.852E+02 0.610E+02 0.160E+03 -.860E+02 -.600E+00 -.289E+01 0.713E+00 0.235E-03 -.403E-03 -.180E-04
0.697E+01 0.385E+02 -.356E+02 -.683E+01 -.408E+02 0.378E+02 -.134E+00 0.238E+01 -.219E+01 -.622E-05 -.503E-04 -.208E-04
0.433E+02 0.199E+02 0.276E+02 -.456E+02 -.204E+02 -.296E+02 0.231E+01 0.438E+00 0.210E+01 0.271E-04 -.213E-04 0.897E-05
-.276E+02 0.243E+02 0.419E+02 0.286E+02 -.256E+02 -.446E+02 -.101E+01 0.128E+01 0.275E+01 -.236E-04 0.241E-04 0.580E-05
-.444E+02 0.117E+02 -.276E+02 0.466E+02 -.120E+02 0.299E+02 -.219E+01 0.239E+00 -.227E+01 -.285E-04 0.287E-04 -.205E-04
0.502E+02 -.174E+02 -.114E+02 -.534E+02 0.181E+02 0.114E+02 0.315E+01 -.649E+00 0.383E-01 0.289E-04 0.158E-04 0.258E-04
-.101E+02 -.282E+02 -.467E+02 0.116E+02 0.297E+02 0.491E+02 -.155E+01 -.142E+01 -.238E+01 -.182E-04 0.449E-04 0.973E-05
-.632E-01 -.618E+01 0.173E+02 0.205E+01 0.953E+01 -.206E+02 -.195E+01 -.337E+01 0.327E+01 0.172E-05 -.312E-04 0.430E-04
0.187E+01 -.248E+02 0.490E+02 -.241E+01 0.257E+02 -.519E+02 0.538E+00 -.940E+00 0.299E+01 0.215E-04 -.915E-05 0.187E-04
-.300E+02 -.401E+02 -.143E+02 0.316E+02 0.423E+02 0.159E+02 -.155E+01 -.220E+01 -.163E+01 -.433E-04 -.274E-04 -.291E-04
0.168E+02 0.105E+02 -.142E+02 -.188E+02 -.140E+02 0.175E+02 0.195E+01 0.339E+01 -.327E+01 0.441E-04 0.385E-04 -.195E-04
-----------------------------------------------------------------------------------------------
-.288E+01 -.905E+01 -.590E+01 -.568E-13 -.178E-14 -.320E-13 0.286E+01 0.903E+01 0.589E+01 0.134E-03 0.281E-03 -.901E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.77028 2.16073 5.01477 0.304624 0.023872 -0.137495
5.85355 4.53625 4.29233 0.083145 0.054470 -0.023800
3.13581 3.52255 6.67319 -0.055442 0.042149 0.018827
3.50589 5.62140 5.01106 -0.034644 0.091307 0.049433
3.36173 2.11920 5.84871 -0.061627 -0.005242 0.057914
6.14175 2.94450 4.55064 -0.097924 -0.062268 0.014894
2.91219 5.13763 6.46889 -0.079585 -0.070822 -0.011703
4.96454 5.91185 4.30776 0.061103 0.057070 -0.117382
3.42203 1.03088 6.85252 0.000350 0.025685 0.042049
2.26630 1.91411 4.85814 -0.007110 -0.002099 0.049144
6.61097 2.34430 3.27334 -0.029119 -0.025062 0.032602
7.17067 2.82899 5.62281 -0.036393 -0.016595 -0.009431
1.46010 5.43989 6.45811 -0.040175 0.028261 0.042856
3.63906 5.81261 7.57664 -0.007402 0.066483 0.014043
3.38003 9.29692 5.01499 0.037730 -0.014653 -0.108540
4.71296 6.35142 2.90640 0.002438 -0.036044 0.079758
5.69851 6.95305 5.08581 -0.002792 -0.071241 -0.020493
3.09451 8.79890 5.49447 -0.037176 -0.085272 0.027324
-----------------------------------------------------------------------------------
total drift: -0.023335 -0.014081 -0.012732
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3106864957 eV
energy without entropy= -91.3253538325 energy(sigma->0) = -91.31557561
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.979 0.005 4.217
2 1.232 2.985 0.004 4.221
3 1.237 2.973 0.005 4.215
4 1.239 2.967 0.006 4.212
5 0.674 0.958 0.310 1.942
6 0.670 0.951 0.308 1.929
7 0.675 0.961 0.305 1.941
8 0.672 0.956 0.307 1.935
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.152 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 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.152
17 0.152 0.001 0.000 0.152
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.25 26.15
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.088
User time (sec): 156.228
System time (sec): 0.860
Elapsed time (sec): 157.222
Maximum memory used (kb): 884896.
Average memory used (kb): N/A
Minor page faults: 102834
Major page faults: 0
Voluntary context switches: 2878