./iterations/neb0_image03_iter163_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 04:05:35
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 0.460 0.259 0.493- 6 1.63 5 1.64
2 0.527 0.492 0.374- 6 1.64 8 1.65
3 0.309 0.351 0.699- 7 1.64 5 1.65
4 0.324 0.607 0.614- 18 0.97 7 1.65
5 0.325 0.235 0.582- 10 1.48 9 1.48 1 1.64 3 1.65
6 0.582 0.349 0.433- 11 1.49 12 1.50 1 1.63 2 1.64
7 0.263 0.505 0.729- 14 1.49 13 1.50 3 1.64 4 1.65
8 0.557 0.654 0.366- 17 1.49 16 1.50 15 1.50 2 1.65
9 0.338 0.102 0.648- 5 1.48
10 0.208 0.240 0.492- 5 1.48
11 0.641 0.273 0.319- 6 1.49
12 0.684 0.374 0.539- 6 1.50
13 0.114 0.517 0.726- 7 1.50
14 0.321 0.539 0.862- 7 1.49
15 0.428 0.722 0.329- 8 1.50
16 0.659 0.681 0.260- 8 1.50
17 0.608 0.709 0.495- 8 1.49
18 0.262 0.665 0.569- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.459862550 0.258932260 0.493193640
0.527419290 0.492072980 0.374371770
0.309270520 0.350538100 0.699114870
0.324315020 0.606546930 0.614329620
0.324859700 0.234523030 0.582443530
0.581846570 0.348885460 0.432587960
0.263499380 0.504939790 0.729218520
0.556593130 0.654349160 0.366132770
0.337660570 0.102367380 0.648408310
0.207520160 0.239824530 0.492030520
0.640927720 0.272598580 0.319155370
0.683978830 0.374232650 0.538936060
0.114243970 0.517013110 0.725833960
0.321440640 0.538855160 0.862216650
0.428119940 0.722315010 0.328765160
0.659212550 0.680681490 0.260124080
0.607632960 0.708584470 0.495241470
0.261682680 0.665257960 0.568953530
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)
0.45986255 0.25893226 0.49319364
0.52741929 0.49207298 0.37437177
0.30927052 0.35053810 0.69911487
0.32431502 0.60654693 0.61432962
0.32485970 0.23452303 0.58244353
0.58184657 0.34888546 0.43258796
0.26349938 0.50493979 0.72921852
0.55659313 0.65434916 0.36613277
0.33766057 0.10236738 0.64840831
0.20752016 0.23982453 0.49203052
0.64092772 0.27259858 0.31915537
0.68397883 0.37423265 0.53893606
0.11424397 0.51701311 0.72583396
0.32144064 0.53885516 0.86221665
0.42811994 0.72231501 0.32876516
0.65921255 0.68068149 0.26012408
0.60763296 0.70858447 0.49524147
0.26168268 0.66525796 0.56895353
position of ions in cartesian coordinates (Angst):
4.59862550 2.58932260 4.93193640
5.27419290 4.92072980 3.74371770
3.09270520 3.50538100 6.99114870
3.24315020 6.06546930 6.14329620
3.24859700 2.34523030 5.82443530
5.81846570 3.48885460 4.32587960
2.63499380 5.04939790 7.29218520
5.56593130 6.54349160 3.66132770
3.37660570 1.02367380 6.48408310
2.07520160 2.39824530 4.92030520
6.40927720 2.72598580 3.19155370
6.83978830 3.74232650 5.38936060
1.14243970 5.17013110 7.25833960
3.21440640 5.38855160 8.62216650
4.28119940 7.22315010 3.28765160
6.59212550 6.80681490 2.60124080
6.07632960 7.08584470 4.95241470
2.61682680 6.65257960 5.68953530
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 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 : 632
total energy-change (2. order) : 0.3647571E+03 (-0.1432314E+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 = 892.51438205
-Hartree energ DENC = -2686.88513985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83345338
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00614417
eigenvalues EBANDS = -273.42423604
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.75713336 eV
energy without entropy = 364.76327752 energy(sigma->0) = 364.75918141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3645089E+03 (-0.3541485E+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 = 892.51438205
-Hartree energ DENC = -2686.88513985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83345338
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00356355
eigenvalues EBANDS = -637.94287358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.24820353 eV
energy without entropy = 0.24463998 energy(sigma->0) = 0.24701568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9640697E+02 (-0.9610904E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.51438205
-Hartree energ DENC = -2686.88513985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83345338
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02717134
eigenvalues EBANDS = -734.37344689
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.15876199 eV
energy without entropy = -96.18593333 energy(sigma->0) = -96.16781910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4085234E+01 (-0.4075240E+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 = 892.51438205
-Hartree energ DENC = -2686.88513985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83345338
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03019890
eigenvalues EBANDS = -738.46170861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24399615 eV
energy without entropy = -100.27419505 energy(sigma->0) = -100.25406245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.7993496E-01 (-0.7989840E-01)
number of electron 50.0000106 magnetization
augmentation part 2.6731637 magnetization
Broyden mixing:
rms(total) = 0.22239E+01 rms(broyden)= 0.22229E+01
rms(prec ) = 0.27351E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.51438205
-Hartree energ DENC = -2686.88513985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83345338
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03000321
eigenvalues EBANDS = -738.54144789
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32393111 eV
energy without entropy = -100.35393432 energy(sigma->0) = -100.33393218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8621373E+01 (-0.3091517E+01)
number of electron 50.0000092 magnetization
augmentation part 2.1123586 magnetization
Broyden mixing:
rms(total) = 0.11683E+01 rms(broyden)= 0.11679E+01
rms(prec ) = 0.13036E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1705
1.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.51438205
-Hartree energ DENC = -2790.31894313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.57472012
PAW double counting = 3107.57559852 -3045.99038080
entropy T*S EENTRO = 0.02966966
eigenvalues EBANDS = -631.72275601
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70255840 eV
energy without entropy = -91.73222806 energy(sigma->0) = -91.71244829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8386182E+00 (-0.1821995E+00)
number of electron 50.0000090 magnetization
augmentation part 2.0251827 magnetization
Broyden mixing:
rms(total) = 0.48301E+00 rms(broyden)= 0.48294E+00
rms(prec ) = 0.59192E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2638
1.1369 1.3908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.51438205
-Hartree energ DENC = -2817.22444197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.68532483
PAW double counting = 4736.71264171 -4675.24120455
entropy T*S EENTRO = 0.02806807
eigenvalues EBANDS = -605.97386150
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86394017 eV
energy without entropy = -90.89200824 energy(sigma->0) = -90.87329619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3965595E+00 (-0.5462991E-01)
number of electron 50.0000090 magnetization
augmentation part 2.0473251 magnetization
Broyden mixing:
rms(total) = 0.16781E+00 rms(broyden)= 0.16780E+00
rms(prec ) = 0.23288E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4652
2.1889 1.1033 1.1033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.51438205
-Hartree energ DENC = -2832.70615178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.93181212
PAW double counting = 5453.47137294 -5392.00499891
entropy T*S EENTRO = 0.02671767
eigenvalues EBANDS = -591.33566600
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46738071 eV
energy without entropy = -90.49409838 energy(sigma->0) = -90.47628660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9606148E-01 (-0.1379879E-01)
number of electron 50.0000089 magnetization
augmentation part 2.0513837 magnetization
Broyden mixing:
rms(total) = 0.43315E-01 rms(broyden)= 0.43292E-01
rms(prec ) = 0.90329E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4929
2.3632 1.1164 1.1164 1.3755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.51438205
-Hartree energ DENC = -2848.95971352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.96049398
PAW double counting = 5755.71118045 -5694.30005194
entropy T*S EENTRO = 0.02640480
eigenvalues EBANDS = -575.95916623
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37131923 eV
energy without entropy = -90.39772403 energy(sigma->0) = -90.38012083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7983258E-02 (-0.4448256E-02)
number of electron 50.0000089 magnetization
augmentation part 2.0408265 magnetization
Broyden mixing:
rms(total) = 0.32846E-01 rms(broyden)= 0.32833E-01
rms(prec ) = 0.58805E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6081
2.3782 2.3782 0.9519 1.1662 1.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.51438205
-Hartree energ DENC = -2857.64726361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32371675
PAW double counting = 5790.75062340 -5729.35445788
entropy T*S EENTRO = 0.02650938
eigenvalues EBANDS = -567.61199726
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36333597 eV
energy without entropy = -90.38984535 energy(sigma->0) = -90.37217243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.5187306E-02 (-0.1142588E-02)
number of electron 50.0000089 magnetization
augmentation part 2.0470872 magnetization
Broyden mixing:
rms(total) = 0.15556E-01 rms(broyden)= 0.15544E-01
rms(prec ) = 0.33538E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5338
2.4856 2.4856 1.1691 1.1691 0.8982 0.9953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.51438205
-Hartree energ DENC = -2859.41567008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26589747
PAW double counting = 5722.58589418 -5661.14401366
entropy T*S EENTRO = 0.02660233
eigenvalues EBANDS = -565.83676677
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36852328 eV
energy without entropy = -90.39512560 energy(sigma->0) = -90.37739072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1680971E-02 (-0.3129943E-03)
number of electron 50.0000089 magnetization
augmentation part 2.0468910 magnetization
Broyden mixing:
rms(total) = 0.13557E-01 rms(broyden)= 0.13555E-01
rms(prec ) = 0.25198E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5106
2.7966 2.4944 0.9101 1.1432 1.1432 1.0432 1.0432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.51438205
-Hartree energ DENC = -2861.60818404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34204001
PAW double counting = 5731.42923121 -5669.98569079
entropy T*S EENTRO = 0.02655507
eigenvalues EBANDS = -563.72368895
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37020425 eV
energy without entropy = -90.39675931 energy(sigma->0) = -90.37905594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3335458E-02 (-0.2830818E-03)
number of electron 50.0000089 magnetization
augmentation part 2.0437260 magnetization
Broyden mixing:
rms(total) = 0.68878E-02 rms(broyden)= 0.68801E-02
rms(prec ) = 0.15321E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6535
3.4948 2.3415 2.3415 1.1418 1.1418 0.9496 0.9086 0.9086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.51438205
-Hartree energ DENC = -2863.26282284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38501709
PAW double counting = 5735.80838857 -5674.36477570
entropy T*S EENTRO = 0.02652410
eigenvalues EBANDS = -562.11540416
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37353971 eV
energy without entropy = -90.40006380 energy(sigma->0) = -90.38238107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.4221152E-02 (-0.1156184E-03)
number of electron 50.0000089 magnetization
augmentation part 2.0437719 magnetization
Broyden mixing:
rms(total) = 0.60150E-02 rms(broyden)= 0.60138E-02
rms(prec ) = 0.95874E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7088
4.3738 2.4534 2.4534 1.1878 1.1878 0.9862 0.8676 0.9345 0.9345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.51438205
-Hartree energ DENC = -2864.56300385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40221315
PAW double counting = 5734.57000789 -5673.11982664
entropy T*S EENTRO = 0.02651004
eigenvalues EBANDS = -560.84319470
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37776086 eV
energy without entropy = -90.40427090 energy(sigma->0) = -90.38659754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.1929960E-02 (-0.3279077E-04)
number of electron 50.0000089 magnetization
augmentation part 2.0437000 magnetization
Broyden mixing:
rms(total) = 0.29854E-02 rms(broyden)= 0.29846E-02
rms(prec ) = 0.55392E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7938
5.3964 2.6435 2.3386 1.4171 1.1216 1.1216 0.9531 0.9531 0.9967 0.9967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.51438205
-Hartree energ DENC = -2864.87393388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40204250
PAW double counting = 5730.98837925 -5669.53958693
entropy T*S EENTRO = 0.02651407
eigenvalues EBANDS = -560.53263908
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37969082 eV
energy without entropy = -90.40620489 energy(sigma->0) = -90.38852884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1811459E-02 (-0.4881193E-04)
number of electron 50.0000089 magnetization
augmentation part 2.0448302 magnetization
Broyden mixing:
rms(total) = 0.32434E-02 rms(broyden)= 0.32405E-02
rms(prec ) = 0.46599E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7897
5.8084 2.7870 2.2904 1.5432 1.0474 1.0474 1.1148 1.1148 0.9603 0.9863
0.9863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.51438205
-Hartree energ DENC = -2864.77110152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38578927
PAW double counting = 5726.16711960 -5664.71719955
entropy T*S EENTRO = 0.02654338
eigenvalues EBANDS = -560.62218670
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38150228 eV
energy without entropy = -90.40804565 energy(sigma->0) = -90.39035007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.6522895E-03 (-0.1086131E-04)
number of electron 50.0000089 magnetization
augmentation part 2.0445526 magnetization
Broyden mixing:
rms(total) = 0.14535E-02 rms(broyden)= 0.14530E-02
rms(prec ) = 0.23274E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8069
6.2196 2.8918 2.1921 2.1921 1.0881 1.0881 1.1844 1.1844 0.9719 0.8906
0.8897 0.8897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.51438205
-Hartree energ DENC = -2864.79891120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38503996
PAW double counting = 5728.26453692 -5666.81516987
entropy T*S EENTRO = 0.02653931
eigenvalues EBANDS = -560.59372293
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38215457 eV
energy without entropy = -90.40869388 energy(sigma->0) = -90.39100100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.4820213E-03 (-0.8810363E-05)
number of electron 50.0000089 magnetization
augmentation part 2.0445866 magnetization
Broyden mixing:
rms(total) = 0.95184E-03 rms(broyden)= 0.95082E-03
rms(prec ) = 0.14665E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8764
6.7379 3.5078 2.5835 2.1084 1.0800 1.0800 1.3062 1.1252 1.1252 0.9373
0.9373 0.9321 0.9321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.51438205
-Hartree energ DENC = -2864.76767583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38192006
PAW double counting = 5728.94855760 -5667.49907650
entropy T*S EENTRO = 0.02653186
eigenvalues EBANDS = -560.62242703
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38263659 eV
energy without entropy = -90.40916845 energy(sigma->0) = -90.39148054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 533
total energy-change (2. order) :-0.2306657E-03 (-0.2686159E-05)
number of electron 50.0000089 magnetization
augmentation part 2.0444239 magnetization
Broyden mixing:
rms(total) = 0.45457E-03 rms(broyden)= 0.45416E-03
rms(prec ) = 0.70304E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9313
7.2280 3.9982 2.6299 2.2048 1.7544 1.0853 1.0853 1.1631 1.1631 0.9353
0.9353 1.0344 0.9106 0.9106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.51438205
-Hartree energ DENC = -2864.83607221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38544978
PAW double counting = 5731.19247455 -5669.74378162
entropy T*S EENTRO = 0.02653292
eigenvalues EBANDS = -560.55700393
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38286725 eV
energy without entropy = -90.40940018 energy(sigma->0) = -90.39171156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.1139195E-03 (-0.1173622E-05)
number of electron 50.0000089 magnetization
augmentation part 2.0443585 magnetization
Broyden mixing:
rms(total) = 0.26674E-03 rms(broyden)= 0.26665E-03
rms(prec ) = 0.39102E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9970
7.5847 4.5762 2.7122 2.5105 1.9604 1.0962 1.0962 1.4384 1.1158 1.1158
0.9448 0.9448 0.9580 0.9580 0.9423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.51438205
-Hartree energ DENC = -2864.82206914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38489899
PAW double counting = 5731.07323573 -5669.62444451
entropy T*S EENTRO = 0.02653491
eigenvalues EBANDS = -560.57067040
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38298117 eV
energy without entropy = -90.40951609 energy(sigma->0) = -90.39182614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.5319066E-04 (-0.9047335E-06)
number of electron 50.0000089 magnetization
augmentation part 2.0443839 magnetization
Broyden mixing:
rms(total) = 0.14298E-03 rms(broyden)= 0.14282E-03
rms(prec ) = 0.19741E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9819
7.7212 4.6936 2.6928 2.6928 1.8667 1.8667 1.0890 1.0890 1.1413 1.1413
0.9516 0.9516 0.9432 0.9432 0.9636 0.9636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.51438205
-Hartree energ DENC = -2864.80088199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38402517
PAW double counting = 5730.50988738 -5669.06088827
entropy T*S EENTRO = 0.02653497
eigenvalues EBANDS = -560.59124487
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38303436 eV
energy without entropy = -90.40956933 energy(sigma->0) = -90.39187935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1063065E-04 (-0.1646503E-06)
number of electron 50.0000089 magnetization
augmentation part 2.0444191 magnetization
Broyden mixing:
rms(total) = 0.11541E-03 rms(broyden)= 0.11538E-03
rms(prec ) = 0.15636E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9711
7.7550 4.8916 2.8422 2.6271 1.9975 1.5946 1.5946 1.1004 1.1004 1.1418
1.1418 0.9465 0.9465 0.9990 0.9990 0.9345 0.8959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.51438205
-Hartree energ DENC = -2864.79824817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38385534
PAW double counting = 5730.16505601 -5668.71599440
entropy T*S EENTRO = 0.02653459
eigenvalues EBANDS = -560.59378161
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38304499 eV
energy without entropy = -90.40957959 energy(sigma->0) = -90.39188986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.2041707E-05 (-0.5479016E-07)
number of electron 50.0000089 magnetization
augmentation part 2.0444191 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.51438205
-Hartree energ DENC = -2864.80354090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38412817
PAW double counting = 5730.24166668 -5668.79266160
entropy T*S EENTRO = 0.02653444
eigenvalues EBANDS = -560.58870707
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38304704 eV
energy without entropy = -90.40958147 energy(sigma->0) = -90.39189185
--------------------------------------------------------------------------------------------------------
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 -79.7311 2 -79.5959 3 -79.5755 4 -79.6167 5 -93.1347
6 -93.0727 7 -92.8990 8 -92.6726 9 -39.7480 10 -39.7136
11 -39.5586 12 -39.6216 13 -39.4459 14 -39.4184 15 -39.6089
16 -39.5435 17 -39.6072 18 -43.9950
E-fermi : -5.7730 XC(G=0): -2.6641 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2131 2.00000
2 -23.9954 2.00000
3 -23.6044 2.00000
4 -23.3165 2.00000
5 -14.0811 2.00000
6 -13.2765 2.00000
7 -12.5192 2.00000
8 -11.4889 2.00000
9 -10.4570 2.00000
10 -9.9050 2.00000
11 -9.4288 2.00000
12 -9.2023 2.00000
13 -8.9769 2.00000
14 -8.7655 2.00000
15 -8.2162 2.00000
16 -8.0837 2.00000
17 -7.8372 2.00000
18 -7.4680 2.00000
19 -7.2092 2.00000
20 -6.9412 2.00000
21 -6.6781 2.00000
22 -6.3909 2.00011
23 -6.2903 2.00156
24 -6.0221 2.07078
25 -5.9122 1.91700
26 -0.0665 0.00000
27 0.1961 0.00000
28 0.5585 0.00000
29 0.6265 0.00000
30 0.7860 0.00000
31 1.1525 0.00000
32 1.4396 0.00000
33 1.5015 0.00000
34 1.6529 0.00000
35 1.6708 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2136 2.00000
2 -23.9959 2.00000
3 -23.6049 2.00000
4 -23.3170 2.00000
5 -14.0814 2.00000
6 -13.2769 2.00000
7 -12.5197 2.00000
8 -11.4894 2.00000
9 -10.4559 2.00000
10 -9.9062 2.00000
11 -9.4308 2.00000
12 -9.2021 2.00000
13 -8.9760 2.00000
14 -8.7663 2.00000
15 -8.2169 2.00000
16 -8.0841 2.00000
17 -7.8379 2.00000
18 -7.4681 2.00000
19 -7.2109 2.00000
20 -6.9427 2.00000
21 -6.6788 2.00000
22 -6.3919 2.00011
23 -6.2915 2.00152
24 -6.0169 2.07091
25 -5.9194 1.94117
26 0.0823 0.00000
27 0.2601 0.00000
28 0.5035 0.00000
29 0.6084 0.00000
30 0.7428 0.00000
31 0.9675 0.00000
32 1.2862 0.00000
33 1.4403 0.00000
34 1.6600 0.00000
35 1.7344 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2136 2.00000
2 -23.9959 2.00000
3 -23.6049 2.00000
4 -23.3170 2.00000
5 -14.0809 2.00000
6 -13.2768 2.00000
7 -12.5208 2.00000
8 -11.4897 2.00000
9 -10.4538 2.00000
10 -9.9063 2.00000
11 -9.4316 2.00000
12 -9.2052 2.00000
13 -8.9756 2.00000
14 -8.7627 2.00000
15 -8.2172 2.00000
16 -8.0865 2.00000
17 -7.8390 2.00000
18 -7.4695 2.00000
19 -7.2089 2.00000
20 -6.9452 2.00000
21 -6.6774 2.00000
22 -6.3918 2.00011
23 -6.2867 2.00169
24 -6.0229 2.07073
25 -5.9116 1.91479
26 -0.0221 0.00000
27 0.2407 0.00000
28 0.4852 0.00000
29 0.6647 0.00000
30 0.9374 0.00000
31 1.0358 0.00000
32 1.1254 0.00000
33 1.5774 0.00000
34 1.6331 0.00000
35 1.6903 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2138 2.00000
2 -23.9959 2.00000
3 -23.6049 2.00000
4 -23.3169 2.00000
5 -14.0814 2.00000
6 -13.2766 2.00000
7 -12.5198 2.00000
8 -11.4895 2.00000
9 -10.4569 2.00000
10 -9.9055 2.00000
11 -9.4296 2.00000
12 -9.2034 2.00000
13 -8.9757 2.00000
14 -8.7675 2.00000
15 -8.2143 2.00000
16 -8.0863 2.00000
17 -7.8376 2.00000
18 -7.4685 2.00000
19 -7.2118 2.00000
20 -6.9415 2.00000
21 -6.6772 2.00000
22 -6.3916 2.00011
23 -6.2913 2.00152
24 -6.0235 2.07069
25 -5.9129 1.91947
26 -0.0095 0.00000
27 0.2156 0.00000
28 0.5131 0.00000
29 0.6915 0.00000
30 0.7458 0.00000
31 1.1223 0.00000
32 1.2622 0.00000
33 1.5138 0.00000
34 1.5321 0.00000
35 1.7392 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2135 2.00000
2 -23.9959 2.00000
3 -23.6049 2.00000
4 -23.3170 2.00000
5 -14.0810 2.00000
6 -13.2767 2.00000
7 -12.5208 2.00000
8 -11.4899 2.00000
9 -10.4524 2.00000
10 -9.9070 2.00000
11 -9.4331 2.00000
12 -9.2045 2.00000
13 -8.9742 2.00000
14 -8.7630 2.00000
15 -8.2173 2.00000
16 -8.0865 2.00000
17 -7.8392 2.00000
18 -7.4690 2.00000
19 -7.2097 2.00000
20 -6.9460 2.00000
21 -6.6772 2.00000
22 -6.3919 2.00011
23 -6.2870 2.00168
24 -6.0171 2.07091
25 -5.9179 1.93650
26 0.1090 0.00000
27 0.2823 0.00000
28 0.5258 0.00000
29 0.6257 0.00000
30 0.8101 0.00000
31 1.0138 0.00000
32 1.2047 0.00000
33 1.3460 0.00000
34 1.4579 0.00000
35 1.6785 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2135 2.00000
2 -23.9958 2.00000
3 -23.6050 2.00000
4 -23.3170 2.00000
5 -14.0810 2.00000
6 -13.2765 2.00000
7 -12.5210 2.00000
8 -11.4898 2.00000
9 -10.4534 2.00000
10 -9.9064 2.00000
11 -9.4319 2.00000
12 -9.2058 2.00000
13 -8.9736 2.00000
14 -8.7642 2.00000
15 -8.2146 2.00000
16 -8.0886 2.00000
17 -7.8387 2.00000
18 -7.4694 2.00000
19 -7.2107 2.00000
20 -6.9447 2.00000
21 -6.6758 2.00000
22 -6.3920 2.00011
23 -6.2869 2.00169
24 -6.0235 2.07068
25 -5.9115 1.91451
26 -0.0053 0.00000
27 0.2534 0.00000
28 0.5495 0.00000
29 0.6778 0.00000
30 0.8614 0.00000
31 1.0554 0.00000
32 1.2631 0.00000
33 1.3772 0.00000
34 1.5516 0.00000
35 1.6314 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2135 2.00000
2 -23.9959 2.00000
3 -23.6048 2.00000
4 -23.3170 2.00000
5 -14.0814 2.00000
6 -13.2766 2.00000
7 -12.5199 2.00000
8 -11.4895 2.00000
9 -10.4556 2.00000
10 -9.9062 2.00000
11 -9.4310 2.00000
12 -9.2027 2.00000
13 -8.9743 2.00000
14 -8.7676 2.00000
15 -8.2144 2.00000
16 -8.0863 2.00000
17 -7.8376 2.00000
18 -7.4678 2.00000
19 -7.2127 2.00000
20 -6.9422 2.00000
21 -6.6774 2.00000
22 -6.3920 2.00011
23 -6.2916 2.00151
24 -6.0173 2.07091
25 -5.9195 1.94156
26 0.0889 0.00000
27 0.2821 0.00000
28 0.5558 0.00000
29 0.6388 0.00000
30 0.7932 0.00000
31 1.0195 0.00000
32 1.2465 0.00000
33 1.3897 0.00000
34 1.4795 0.00000
35 1.6625 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2131 2.00000
2 -23.9955 2.00000
3 -23.6045 2.00000
4 -23.3165 2.00000
5 -14.0809 2.00000
6 -13.2762 2.00000
7 -12.5207 2.00000
8 -11.4895 2.00000
9 -10.4518 2.00000
10 -9.9068 2.00000
11 -9.4331 2.00000
12 -9.2048 2.00000
13 -8.9721 2.00000
14 -8.7640 2.00000
15 -8.2143 2.00000
16 -8.0882 2.00000
17 -7.8386 2.00000
18 -7.4680 2.00000
19 -7.2111 2.00000
20 -6.9449 2.00000
21 -6.6753 2.00000
22 -6.3917 2.00011
23 -6.2867 2.00170
24 -6.0170 2.07091
25 -5.9174 1.93474
26 0.1087 0.00000
27 0.2927 0.00000
28 0.5411 0.00000
29 0.6487 0.00000
30 0.8970 0.00000
31 1.0985 0.00000
32 1.2291 0.00000
33 1.3550 0.00000
34 1.3978 0.00000
35 1.6876 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
13.689 -16.773 -0.033 -0.014 0.006 0.041 0.017 -0.007
-16.773 20.582 0.041 0.018 -0.007 -0.052 -0.022 0.009
-0.033 0.041 -10.258 0.027 -0.050 12.673 -0.036 0.066
-0.014 0.018 0.027 -10.266 0.067 -0.036 12.683 -0.089
0.006 -0.007 -0.050 0.067 -10.341 0.066 -0.089 12.784
0.041 -0.052 12.673 -0.036 0.066 -15.575 0.048 -0.089
0.017 -0.022 -0.036 12.683 -0.089 0.048 -15.588 0.120
-0.007 0.009 0.066 -0.089 12.784 -0.089 0.120 -15.724
total augmentation occupancy for first ion, spin component: 1
3.029 0.583 0.113 0.047 -0.019 0.045 0.019 -0.008
0.583 0.141 0.105 0.045 -0.019 0.020 0.009 -0.004
0.113 0.105 2.286 -0.053 0.099 0.287 -0.036 0.068
0.047 0.045 -0.053 2.309 -0.139 -0.036 0.298 -0.092
-0.019 -0.019 0.099 -0.139 2.453 0.067 -0.092 0.400
0.045 0.020 0.287 -0.036 0.067 0.041 -0.010 0.019
0.019 0.009 -0.036 0.298 -0.092 -0.010 0.045 -0.026
-0.008 -0.004 0.068 -0.092 0.400 0.019 -0.026 0.074
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -87.36972 956.37876 23.50329 17.55637 -158.25268 -624.33418
Hartree 674.52926 1387.29740 802.98489 10.70330 -77.42811 -461.65185
E(xc) -204.21003 -203.51792 -204.34974 -0.04237 -0.24619 -0.28112
Local -1170.28770 -2896.67867 -1416.01149 -33.60725 221.99093 1078.92232
n-local 15.59110 16.92565 16.67074 -0.28492 -0.57319 0.75569
augment 7.60942 6.45798 7.76711 0.46150 0.75339 0.00581
Kinetic 753.47376 722.59393 758.90977 5.30571 13.34767 6.16437
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1308472 -3.0098181 -2.9923852 0.0923464 -0.4081685 -0.4189601
in kB -5.0161724 -4.8222623 -4.7943318 0.1479553 -0.6539584 -0.6712484
external PRESSURE = -4.8775888 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
-----------------------------------------------------------------------------------------------
-.429E+02 0.163E+03 0.533E+02 0.453E+02 -.176E+03 -.589E+02 -.241E+01 0.133E+02 0.562E+01 0.403E-04 -.482E-03 -.856E-04
-.156E+02 -.408E+02 0.131E+03 -.942E+00 0.374E+02 -.141E+03 0.166E+02 0.343E+01 0.101E+02 0.360E-03 0.146E-03 0.143E-03
0.480E+02 0.845E+02 -.163E+03 -.415E+02 -.926E+02 0.180E+03 -.638E+01 0.768E+01 -.169E+02 -.214E-03 -.842E-04 -.963E-04
-.740E+01 -.153E+03 0.400E+00 0.448E+02 0.149E+03 -.379E+01 -.373E+02 0.419E+01 0.319E+01 0.292E-04 0.282E-03 0.636E-04
0.100E+03 0.145E+03 0.195E+01 -.103E+03 -.148E+03 -.274E+01 0.262E+01 0.273E+01 0.104E+01 -.134E-03 -.437E-03 -.204E-03
-.158E+03 0.629E+02 0.336E+02 0.162E+03 -.635E+02 -.341E+02 -.377E+01 0.626E+00 0.366E+00 0.265E-03 -.375E-03 0.331E-04
0.982E+02 -.576E+02 -.138E+03 -.100E+03 0.596E+02 0.140E+03 0.196E+01 -.188E+01 -.156E+01 -.113E-03 0.297E-03 0.339E-04
-.505E+02 -.143E+03 0.492E+02 0.516E+02 0.146E+03 -.493E+02 -.124E+01 -.330E+01 0.109E-01 0.248E-04 0.472E-03 0.281E-05
0.486E+01 0.456E+02 -.206E+02 -.457E+01 -.484E+02 0.221E+02 -.289E+00 0.287E+01 -.143E+01 -.287E-04 -.646E-04 -.342E-04
0.445E+02 0.154E+02 0.275E+02 -.472E+02 -.153E+02 -.295E+02 0.252E+01 -.119E+00 0.195E+01 -.328E-04 -.536E-04 -.538E-05
-.299E+02 0.275E+02 0.363E+02 0.311E+02 -.292E+02 -.387E+02 -.125E+01 0.161E+01 0.242E+01 0.404E-04 -.764E-04 0.109E-04
-.453E+02 0.116E+01 -.264E+02 0.473E+02 -.659E+00 0.286E+02 -.213E+01 -.517E+00 -.220E+01 0.508E-04 -.441E-04 -.907E-05
0.497E+02 -.862E+01 -.126E+02 -.527E+02 0.881E+01 0.126E+02 0.307E+01 -.238E+00 0.630E-01 -.283E-04 0.356E-07 -.104E-05
-.669E+01 -.155E+02 -.472E+02 0.789E+01 0.162E+02 0.499E+02 -.125E+01 -.718E+00 -.284E+01 -.114E-04 0.265E-04 0.145E-04
0.241E+02 -.300E+02 0.214E+02 -.265E+02 0.314E+02 -.221E+02 0.260E+01 -.138E+01 0.773E+00 0.201E-04 0.736E-04 0.209E-04
-.295E+02 -.186E+02 0.301E+02 0.315E+02 0.191E+02 -.323E+02 -.209E+01 -.542E+00 0.216E+01 -.777E-05 0.624E-04 0.771E-05
-.246E+02 -.286E+02 -.235E+02 0.257E+02 0.297E+02 0.262E+02 -.104E+01 -.114E+01 -.271E+01 -.245E-04 0.650E-04 -.288E-04
0.658E+02 -.716E+02 0.430E+02 -.709E+02 0.766E+02 -.470E+02 0.515E+01 -.511E+01 0.399E+01 0.257E-04 0.307E-04 0.218E-04
-----------------------------------------------------------------------------------------------
0.246E+02 -.215E+02 -.401E+01 0.142E-13 -.128E-12 -.497E-13 -.246E+02 0.215E+02 0.403E+01 0.261E-03 -.162E-03 -.112E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.59863 2.58932 4.93194 -0.018225 -0.057030 -0.006613
5.27419 4.92073 3.74372 0.049227 -0.015590 0.034340
3.09271 3.50538 6.99115 0.095624 -0.420252 -0.261157
3.24315 6.06547 6.14330 0.130534 0.266927 -0.205024
3.24860 2.34523 5.82444 0.054619 0.382985 0.250497
5.81847 3.48885 4.32588 0.209157 0.028863 -0.128243
2.63499 5.04940 7.29219 -0.293222 0.059512 0.309164
5.56593 6.54349 3.66133 -0.153230 0.097122 -0.126162
3.37661 1.02367 6.48408 -0.004212 -0.020208 0.065921
2.07520 2.39825 4.92031 -0.122100 -0.020952 -0.093664
6.40928 2.72599 3.19155 -0.021785 -0.018984 0.038715
6.83979 3.74233 5.38936 -0.079704 -0.015109 0.002644
1.14244 5.17013 7.25834 0.071895 -0.046105 0.073839
3.21441 5.38855 8.62217 -0.051944 -0.015083 -0.086027
4.28120 7.22315 3.28765 0.151106 -0.060857 0.050003
6.59213 6.80681 2.60124 -0.070543 -0.013733 0.030405
6.07633 7.08584 4.95241 -0.001244 -0.034050 0.039279
2.61683 6.65258 5.68954 0.054049 -0.097456 0.012084
-----------------------------------------------------------------------------------
total drift: 0.004898 0.004298 0.013142
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3830470351 eV
energy without entropy= -90.4095814711 energy(sigma->0) = -90.39189185
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.985 0.004 4.222
2 1.235 2.971 0.005 4.211
3 1.236 2.972 0.005 4.213
4 1.243 2.952 0.010 4.206
5 0.671 0.956 0.306 1.932
6 0.669 0.960 0.313 1.942
7 0.674 0.964 0.304 1.943
8 0.686 0.972 0.201 1.859
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.154
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 9.16 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 160.503
User time (sec): 159.675
System time (sec): 0.828
Elapsed time (sec): 160.681
Maximum memory used (kb): 888428.
Average memory used (kb): N/A
Minor page faults: 155486
Major page faults: 0
Voluntary context switches: 3147