./iterations/neb0_image03_iter147_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 03:20:29
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 0.462 0.255 0.492- 6 1.63 5 1.64
2 0.525 0.491 0.378- 6 1.64 8 1.64
3 0.313 0.351 0.698- 5 1.65 7 1.65
4 0.326 0.606 0.606- 18 0.96 7 1.66
5 0.326 0.234 0.582- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.582 0.347 0.432- 11 1.48 12 1.49 1 1.63 2 1.64
7 0.265 0.507 0.725- 14 1.47 13 1.49 3 1.65 4 1.66
8 0.553 0.652 0.370- 16 1.49 17 1.49 15 1.49 2 1.64
9 0.336 0.102 0.650- 5 1.49
10 0.208 0.240 0.490- 5 1.49
11 0.644 0.273 0.319- 6 1.48
12 0.682 0.372 0.538- 6 1.49
13 0.116 0.518 0.725- 7 1.49
14 0.324 0.543 0.855- 7 1.47
15 0.423 0.716 0.334- 8 1.49
16 0.653 0.680 0.263- 8 1.49
17 0.606 0.709 0.498- 8 1.49
18 0.268 0.676 0.576- 4 0.96
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)
0.461502940 0.254602480 0.491607950
0.524846450 0.490947080 0.378124360
0.312610500 0.350592180 0.697639160
0.325504040 0.606104010 0.606242300
0.326110360 0.234454240 0.581629170
0.582021520 0.347331640 0.431756050
0.264758800 0.506604240 0.724712540
0.553423360 0.652368180 0.370046410
0.335710220 0.102218410 0.649810140
0.208012000 0.239849820 0.490251770
0.643609370 0.272748580 0.319454370
0.682373240 0.372459290 0.538307870
0.116003730 0.518051840 0.724935550
0.323560830 0.542566570 0.855012520
0.423166270 0.716224810 0.334428620
0.653372300 0.679887700 0.263214430
0.605889420 0.709431020 0.497733650
0.267610850 0.676075960 0.576150970
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)
0.46150294 0.25460248 0.49160795
0.52484645 0.49094708 0.37812436
0.31261050 0.35059218 0.69763916
0.32550404 0.60610401 0.60624230
0.32611036 0.23445424 0.58162917
0.58202152 0.34733164 0.43175605
0.26475880 0.50660424 0.72471254
0.55342336 0.65236818 0.37004641
0.33571022 0.10221841 0.64981014
0.20801200 0.23984982 0.49025177
0.64360937 0.27274858 0.31945437
0.68237324 0.37245929 0.53830787
0.11600373 0.51805184 0.72493555
0.32356083 0.54256657 0.85501252
0.42316627 0.71622481 0.33442862
0.65337230 0.67988770 0.26321443
0.60588942 0.70943102 0.49773365
0.26761085 0.67607596 0.57615097
position of ions in cartesian coordinates (Angst):
4.61502940 2.54602480 4.91607950
5.24846450 4.90947080 3.78124360
3.12610500 3.50592180 6.97639160
3.25504040 6.06104010 6.06242300
3.26110360 2.34454240 5.81629170
5.82021520 3.47331640 4.31756050
2.64758800 5.06604240 7.24712540
5.53423360 6.52368180 3.70046410
3.35710220 1.02218410 6.49810140
2.08012000 2.39849820 4.90251770
6.43609370 2.72748580 3.19454370
6.82373240 3.72459290 5.38307870
1.16003730 5.18051840 7.24935550
3.23560830 5.42566570 8.55012520
4.23166270 7.16224810 3.34428620
6.53372300 6.79887700 2.63214430
6.05889420 7.09431020 4.97733650
2.67610850 6.76075960 5.76150970
--------------------------------------------------------------------------------------------------------
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 1340
Maximum index for augmentation-charges 4069 (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) : 0.3656715E+03 (-0.1432541E+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 = 910.47664757
-Hartree energ DENC = -2704.12788879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89124244
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00478247
eigenvalues EBANDS = -273.28854955
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.67148720 eV
energy without entropy = 365.67626967 energy(sigma->0) = 365.67308136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3643786E+03 (-0.3528681E+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 = 910.47664757
-Hartree energ DENC = -2704.12788879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89124244
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00239180
eigenvalues EBANDS = -637.67427618
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.29293484 eV
energy without entropy = 1.29054303 energy(sigma->0) = 1.29213757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9735531E+02 (-0.9704636E+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 = 910.47664757
-Hartree energ DENC = -2704.12788879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89124244
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02479338
eigenvalues EBANDS = -735.05198282
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.06237022 eV
energy without entropy = -96.08716360 energy(sigma->0) = -96.07063468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4178129E+01 (-0.4168405E+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 = 910.47664757
-Hartree energ DENC = -2704.12788879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89124244
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02957531
eigenvalues EBANDS = -739.23489384
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24049931 eV
energy without entropy = -100.27007462 energy(sigma->0) = -100.25035775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8021402E-01 (-0.8018445E-01)
number of electron 49.9999935 magnetization
augmentation part 2.6721997 magnetization
Broyden mixing:
rms(total) = 0.22242E+01 rms(broyden)= 0.22232E+01
rms(prec ) = 0.27363E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.47664757
-Hartree energ DENC = -2704.12788879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89124244
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02913152
eigenvalues EBANDS = -739.31466406
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32071332 eV
energy without entropy = -100.34984485 energy(sigma->0) = -100.33042383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8624095E+01 (-0.3081176E+01)
number of electron 49.9999943 magnetization
augmentation part 2.1099050 magnetization
Broyden mixing:
rms(total) = 0.11691E+01 rms(broyden)= 0.11688E+01
rms(prec ) = 0.13052E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1708
1.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.47664757
-Hartree energ DENC = -2807.46419150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63498188
PAW double counting = 3105.91893687 -3044.33300730
entropy T*S EENTRO = 0.02806331
eigenvalues EBANDS = -632.59320078
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69661876 eV
energy without entropy = -91.72468207 energy(sigma->0) = -91.70597319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8493692E+00 (-0.1803543E+00)
number of electron 49.9999944 magnetization
augmentation part 2.0239879 magnetization
Broyden mixing:
rms(total) = 0.48321E+00 rms(broyden)= 0.48315E+00
rms(prec ) = 0.59263E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2664
1.1332 1.3995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.47664757
-Hartree energ DENC = -2834.32874112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74941832
PAW double counting = 4733.45152525 -4671.97760584
entropy T*S EENTRO = 0.02770470
eigenvalues EBANDS = -606.88134963
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84724955 eV
energy without entropy = -90.87495425 energy(sigma->0) = -90.85648445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4009823E+00 (-0.5611323E-01)
number of electron 49.9999945 magnetization
augmentation part 2.0461565 magnetization
Broyden mixing:
rms(total) = 0.16663E+00 rms(broyden)= 0.16661E+00
rms(prec ) = 0.23227E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4663
2.1899 1.1045 1.1045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.47664757
-Hartree energ DENC = -2850.02357201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.01275329
PAW double counting = 5455.98245571 -5394.51567102
entropy T*S EENTRO = 0.02688591
eigenvalues EBANDS = -592.04091792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44626728 eV
energy without entropy = -90.47315318 energy(sigma->0) = -90.45522924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9612660E-01 (-0.1320665E-01)
number of electron 49.9999945 magnetization
augmentation part 2.0500336 magnetization
Broyden mixing:
rms(total) = 0.43792E-01 rms(broyden)= 0.43768E-01
rms(prec ) = 0.91359E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5050
2.3689 1.1141 1.1141 1.4230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.47664757
-Hartree energ DENC = -2866.27734117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03539732
PAW double counting = 5752.45447510 -5691.04191056
entropy T*S EENTRO = 0.02588638
eigenvalues EBANDS = -576.65844651
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35014068 eV
energy without entropy = -90.37602706 energy(sigma->0) = -90.35876947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8111490E-02 (-0.4901110E-02)
number of electron 49.9999945 magnetization
augmentation part 2.0395486 magnetization
Broyden mixing:
rms(total) = 0.34239E-01 rms(broyden)= 0.34224E-01
rms(prec ) = 0.60581E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5199
2.1864 2.1864 0.9364 1.1452 1.1452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.47664757
-Hartree energ DENC = -2874.91925105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39708511
PAW double counting = 5788.35079447 -5726.95316984
entropy T*S EENTRO = 0.02578494
eigenvalues EBANDS = -568.35507158
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34202919 eV
energy without entropy = -90.36781412 energy(sigma->0) = -90.35062417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4306352E-02 (-0.9861749E-03)
number of electron 49.9999945 magnetization
augmentation part 2.0446534 magnetization
Broyden mixing:
rms(total) = 0.12732E-01 rms(broyden)= 0.12722E-01
rms(prec ) = 0.34753E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5374
2.6879 2.1829 1.0503 1.0503 1.1265 1.1265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.47664757
-Hartree energ DENC = -2876.25631798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33777742
PAW double counting = 5729.34574224 -5667.90816225
entropy T*S EENTRO = 0.02655830
eigenvalues EBANDS = -567.00373204
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34633554 eV
energy without entropy = -90.37289384 energy(sigma->0) = -90.35518831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.1947553E-02 (-0.5045453E-03)
number of electron 49.9999945 magnetization
augmentation part 2.0444736 magnetization
Broyden mixing:
rms(total) = 0.12097E-01 rms(broyden)= 0.12095E-01
rms(prec ) = 0.24315E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5472
2.7576 2.6414 0.9447 1.1718 1.1718 1.0715 1.0715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.47664757
-Hartree energ DENC = -2879.44840240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44767160
PAW double counting = 5739.07072968 -5677.62957813
entropy T*S EENTRO = 0.02635504
eigenvalues EBANDS = -563.92685767
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34828309 eV
energy without entropy = -90.37463814 energy(sigma->0) = -90.35706811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.4459439E-02 (-0.2230748E-03)
number of electron 49.9999945 magnetization
augmentation part 2.0437632 magnetization
Broyden mixing:
rms(total) = 0.82863E-02 rms(broyden)= 0.82824E-02
rms(prec ) = 0.15224E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6516
3.4117 2.5124 2.1098 0.9206 1.1069 1.1069 1.0221 1.0221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.47664757
-Hartree energ DENC = -2880.73090490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44196196
PAW double counting = 5721.80061016 -5660.35111343
entropy T*S EENTRO = 0.02602555
eigenvalues EBANDS = -562.65112064
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35274253 eV
energy without entropy = -90.37876808 energy(sigma->0) = -90.36141771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.3397167E-02 (-0.9034344E-04)
number of electron 49.9999945 magnetization
augmentation part 2.0429880 magnetization
Broyden mixing:
rms(total) = 0.56431E-02 rms(broyden)= 0.56421E-02
rms(prec ) = 0.91937E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7467
4.5656 2.6037 2.2028 1.1674 1.1674 0.9439 1.0663 1.0018 1.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.47664757
-Hartree energ DENC = -2881.97842658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47377002
PAW double counting = 5730.84516172 -5669.39436243
entropy T*S EENTRO = 0.02606582
eigenvalues EBANDS = -561.44014701
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35613970 eV
energy without entropy = -90.38220551 energy(sigma->0) = -90.36482830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.2181705E-02 (-0.3877263E-04)
number of electron 49.9999945 magnetization
augmentation part 2.0428263 magnetization
Broyden mixing:
rms(total) = 0.22898E-02 rms(broyden)= 0.22881E-02
rms(prec ) = 0.48080E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8568
5.6255 2.6868 2.2815 1.6430 0.9359 1.0146 1.1509 1.1509 1.0394 1.0394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.47664757
-Hartree energ DENC = -2882.35081599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47541860
PAW double counting = 5727.70034855 -5666.25023504
entropy T*S EENTRO = 0.02612037
eigenvalues EBANDS = -561.07095666
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35832140 eV
energy without entropy = -90.38444177 energy(sigma->0) = -90.36702819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.2009397E-02 (-0.3380078E-04)
number of electron 49.9999945 magnetization
augmentation part 2.0433910 magnetization
Broyden mixing:
rms(total) = 0.24788E-02 rms(broyden)= 0.24773E-02
rms(prec ) = 0.36614E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8243
5.7529 2.7693 2.5293 1.4208 1.0531 1.0531 1.1592 1.1592 0.9078 1.1663
1.0961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.47664757
-Hartree energ DENC = -2882.37628598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46780403
PAW double counting = 5727.57133204 -5666.12061110
entropy T*S EENTRO = 0.02619524
eigenvalues EBANDS = -561.04056380
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36033080 eV
energy without entropy = -90.38652604 energy(sigma->0) = -90.36906255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.6044384E-03 (-0.7143469E-05)
number of electron 49.9999945 magnetization
augmentation part 2.0431167 magnetization
Broyden mixing:
rms(total) = 0.14686E-02 rms(broyden)= 0.14683E-02
rms(prec ) = 0.21223E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8755
6.3157 3.1662 2.5430 1.8951 1.0721 1.0721 1.2095 1.2095 1.2520 1.0360
0.8676 0.8676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.47664757
-Hartree energ DENC = -2882.44314212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46954824
PAW double counting = 5729.49166400 -5668.04185356
entropy T*S EENTRO = 0.02620195
eigenvalues EBANDS = -560.97515252
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36093524 eV
energy without entropy = -90.38713719 energy(sigma->0) = -90.36966922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.3700783E-03 (-0.8379408E-05)
number of electron 49.9999945 magnetization
augmentation part 2.0431616 magnetization
Broyden mixing:
rms(total) = 0.11531E-02 rms(broyden)= 0.11523E-02
rms(prec ) = 0.15771E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8816
6.7381 3.5841 2.5590 2.0938 1.2294 1.1419 1.1419 0.9322 1.0080 1.0363
1.0363 0.9800 0.9800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.47664757
-Hartree energ DENC = -2882.38817888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46546814
PAW double counting = 5729.29685351 -5667.84680129
entropy T*S EENTRO = 0.02617876
eigenvalues EBANDS = -561.02662431
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36130532 eV
energy without entropy = -90.38748408 energy(sigma->0) = -90.37003157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1150271E-03 (-0.1254713E-05)
number of electron 49.9999945 magnetization
augmentation part 2.0431730 magnetization
Broyden mixing:
rms(total) = 0.47352E-03 rms(broyden)= 0.47334E-03
rms(prec ) = 0.69459E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9396
7.1732 3.8689 2.4748 2.4748 1.6063 1.1684 1.1684 1.0343 1.0343 1.1367
1.1367 1.0562 0.9108 0.9108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.47664757
-Hartree energ DENC = -2882.37936383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46451808
PAW double counting = 5729.05383253 -5667.60381384
entropy T*S EENTRO = 0.02617028
eigenvalues EBANDS = -561.03456233
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36142034 eV
energy without entropy = -90.38759062 energy(sigma->0) = -90.37014377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 531
total energy-change (2. order) :-0.1247982E-03 (-0.3667649E-05)
number of electron 49.9999945 magnetization
augmentation part 2.0432013 magnetization
Broyden mixing:
rms(total) = 0.82122E-03 rms(broyden)= 0.82060E-03
rms(prec ) = 0.10480E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9228
7.4603 4.1904 2.5309 2.5309 1.0599 1.0599 1.5631 1.0375 1.0375 1.2854
1.1609 1.1609 0.9477 0.9081 0.9081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.47664757
-Hartree energ DENC = -2882.36232979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46367486
PAW double counting = 5728.92927274 -5667.47909171
entropy T*S EENTRO = 0.02617200
eigenvalues EBANDS = -561.05104201
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36154514 eV
energy without entropy = -90.38771714 energy(sigma->0) = -90.37026914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1928471E-04 (-0.4819215E-06)
number of electron 49.9999945 magnetization
augmentation part 2.0431754 magnetization
Broyden mixing:
rms(total) = 0.24355E-03 rms(broyden)= 0.24334E-03
rms(prec ) = 0.32915E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9381
7.6640 4.4014 2.6614 2.3536 1.6928 1.6928 1.1690 1.1690 1.0501 1.0501
1.1419 1.1419 1.0077 1.0077 0.9029 0.9029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.47664757
-Hartree energ DENC = -2882.36106623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46389490
PAW double counting = 5729.11011603 -5667.66007785
entropy T*S EENTRO = 0.02617086
eigenvalues EBANDS = -561.05240091
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36156443 eV
energy without entropy = -90.38773529 energy(sigma->0) = -90.37028805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.2360353E-04 (-0.1158326E-05)
number of electron 49.9999945 magnetization
augmentation part 2.0431598 magnetization
Broyden mixing:
rms(total) = 0.44693E-03 rms(broyden)= 0.44660E-03
rms(prec ) = 0.55998E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9432
7.7902 4.7579 2.8490 2.4436 2.2444 1.0894 1.0894 1.5045 1.0468 1.0468
1.1419 1.1419 1.2360 0.9328 0.9328 0.9378 0.8500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.47664757
-Hartree energ DENC = -2882.36347779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46419210
PAW double counting = 5729.14944739 -5667.69944958
entropy T*S EENTRO = 0.02616979
eigenvalues EBANDS = -561.05026871
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36158803 eV
energy without entropy = -90.38775782 energy(sigma->0) = -90.37031129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.9332560E-05 (-0.1751776E-06)
number of electron 49.9999945 magnetization
augmentation part 2.0431598 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.47664757
-Hartree energ DENC = -2882.36301976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46420640
PAW double counting = 5729.06171750 -5667.61166783
entropy T*S EENTRO = 0.02617311
eigenvalues EBANDS = -561.05080555
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36159736 eV
energy without entropy = -90.38777047 energy(sigma->0) = -90.37032173
--------------------------------------------------------------------------------------------------------
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 -79.7149 2 -79.6025 3 -79.6161 4 -79.6310 5 -93.1315
6 -93.0429 7 -92.9772 8 -92.6016 9 -39.6850 10 -39.6442
11 -39.6207 12 -39.6135 13 -39.5813 14 -39.4908 15 -39.5364
16 -39.5388 17 -39.5659 18 -44.1864
E-fermi : -5.7631 XC(G=0): -2.6557 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2473 2.00000
2 -24.0214 2.00000
3 -23.6407 2.00000
4 -23.3300 2.00000
5 -14.0570 2.00000
6 -13.2923 2.00000
7 -12.5106 2.00000
8 -11.4705 2.00000
9 -10.4637 2.00000
10 -9.9450 2.00000
11 -9.4308 2.00000
12 -9.2399 2.00000
13 -8.9695 2.00000
14 -8.7628 2.00000
15 -8.2484 2.00000
16 -8.0854 2.00000
17 -7.8408 2.00000
18 -7.4381 2.00000
19 -7.2295 2.00000
20 -7.0356 2.00000
21 -6.6806 2.00000
22 -6.3610 2.00020
23 -6.2682 2.00206
24 -6.0378 2.06538
25 -5.9035 1.92126
26 -0.0420 0.00000
27 0.2186 0.00000
28 0.4996 0.00000
29 0.6462 0.00000
30 0.8064 0.00000
31 1.1833 0.00000
32 1.4391 0.00000
33 1.4988 0.00000
34 1.6426 0.00000
35 1.6707 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2478 2.00000
2 -24.0219 2.00000
3 -23.6413 2.00000
4 -23.3304 2.00000
5 -14.0573 2.00000
6 -13.2927 2.00000
7 -12.5111 2.00000
8 -11.4710 2.00000
9 -10.4625 2.00000
10 -9.9463 2.00000
11 -9.4329 2.00000
12 -9.2398 2.00000
13 -8.9686 2.00000
14 -8.7636 2.00000
15 -8.2490 2.00000
16 -8.0859 2.00000
17 -7.8414 2.00000
18 -7.4383 2.00000
19 -7.2309 2.00000
20 -7.0373 2.00000
21 -6.6814 2.00000
22 -6.3618 2.00019
23 -6.2694 2.00201
24 -6.0331 2.06685
25 -5.9103 1.94362
26 0.1193 0.00000
27 0.2599 0.00000
28 0.4788 0.00000
29 0.6023 0.00000
30 0.7652 0.00000
31 0.9720 0.00000
32 1.3194 0.00000
33 1.4405 0.00000
34 1.6722 0.00000
35 1.7314 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2479 2.00000
2 -24.0218 2.00000
3 -23.6412 2.00000
4 -23.3304 2.00000
5 -14.0568 2.00000
6 -13.2926 2.00000
7 -12.5124 2.00000
8 -11.4714 2.00000
9 -10.4602 2.00000
10 -9.9460 2.00000
11 -9.4335 2.00000
12 -9.2436 2.00000
13 -8.9685 2.00000
14 -8.7599 2.00000
15 -8.2497 2.00000
16 -8.0873 2.00000
17 -7.8429 2.00000
18 -7.4380 2.00000
19 -7.2285 2.00000
20 -7.0400 2.00000
21 -6.6797 2.00000
22 -6.3620 2.00019
23 -6.2664 2.00215
24 -6.0379 2.06534
25 -5.9031 1.91973
26 0.0125 0.00000
27 0.2516 0.00000
28 0.4676 0.00000
29 0.6448 0.00000
30 0.9404 0.00000
31 1.0291 0.00000
32 1.1425 0.00000
33 1.5703 0.00000
34 1.6698 0.00000
35 1.6923 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2480 2.00000
2 -24.0219 2.00000
3 -23.6412 2.00000
4 -23.3304 2.00000
5 -14.0573 2.00000
6 -13.2924 2.00000
7 -12.5111 2.00000
8 -11.4712 2.00000
9 -10.4636 2.00000
10 -9.9455 2.00000
11 -9.4317 2.00000
12 -9.2409 2.00000
13 -8.9686 2.00000
14 -8.7647 2.00000
15 -8.2464 2.00000
16 -8.0882 2.00000
17 -7.8413 2.00000
18 -7.4381 2.00000
19 -7.2318 2.00000
20 -7.0362 2.00000
21 -6.6797 2.00000
22 -6.3617 2.00019
23 -6.2692 2.00202
24 -6.0389 2.06500
25 -5.9046 1.92493
26 0.0254 0.00000
27 0.2373 0.00000
28 0.5007 0.00000
29 0.6636 0.00000
30 0.7349 0.00000
31 1.1300 0.00000
32 1.2896 0.00000
33 1.5335 0.00000
34 1.5603 0.00000
35 1.7275 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2478 2.00000
2 -24.0218 2.00000
3 -23.6412 2.00000
4 -23.3305 2.00000
5 -14.0568 2.00000
6 -13.2925 2.00000
7 -12.5123 2.00000
8 -11.4715 2.00000
9 -10.4588 2.00000
10 -9.9468 2.00000
11 -9.4351 2.00000
12 -9.2430 2.00000
13 -8.9671 2.00000
14 -8.7601 2.00000
15 -8.2498 2.00000
16 -8.0874 2.00000
17 -7.8430 2.00000
18 -7.4378 2.00000
19 -7.2290 2.00000
20 -7.0410 2.00000
21 -6.6796 2.00000
22 -6.3620 2.00019
23 -6.2664 2.00215
24 -6.0327 2.06696
25 -5.9090 1.93965
26 0.1471 0.00000
27 0.2945 0.00000
28 0.5312 0.00000
29 0.5661 0.00000
30 0.8123 0.00000
31 1.0327 0.00000
32 1.2078 0.00000
33 1.3521 0.00000
34 1.4713 0.00000
35 1.6906 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2477 2.00000
2 -24.0218 2.00000
3 -23.6413 2.00000
4 -23.3305 2.00000
5 -14.0568 2.00000
6 -13.2923 2.00000
7 -12.5125 2.00000
8 -11.4715 2.00000
9 -10.4598 2.00000
10 -9.9461 2.00000
11 -9.4338 2.00000
12 -9.2440 2.00000
13 -8.9668 2.00000
14 -8.7612 2.00000
15 -8.2471 2.00000
16 -8.0896 2.00000
17 -7.8429 2.00000
18 -7.4377 2.00000
19 -7.2300 2.00000
20 -7.0397 2.00000
21 -6.6782 2.00000
22 -6.3622 2.00019
23 -6.2667 2.00213
24 -6.0384 2.06518
25 -5.9032 1.92020
26 0.0361 0.00000
27 0.2793 0.00000
28 0.4943 0.00000
29 0.6638 0.00000
30 0.8704 0.00000
31 1.0660 0.00000
32 1.2627 0.00000
33 1.3970 0.00000
34 1.5499 0.00000
35 1.6289 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2478 2.00000
2 -24.0219 2.00000
3 -23.6412 2.00000
4 -23.3305 2.00000
5 -14.0573 2.00000
6 -13.2925 2.00000
7 -12.5113 2.00000
8 -11.4711 2.00000
9 -10.4621 2.00000
10 -9.9463 2.00000
11 -9.4331 2.00000
12 -9.2402 2.00000
13 -8.9671 2.00000
14 -8.7646 2.00000
15 -8.2465 2.00000
16 -8.0883 2.00000
17 -7.8413 2.00000
18 -7.4377 2.00000
19 -7.2324 2.00000
20 -7.0371 2.00000
21 -6.6799 2.00000
22 -6.3619 2.00019
23 -6.2695 2.00201
24 -6.0333 2.06678
25 -5.9107 1.94502
26 0.1300 0.00000
27 0.2849 0.00000
28 0.5239 0.00000
29 0.6524 0.00000
30 0.8061 0.00000
31 1.0071 0.00000
32 1.2442 0.00000
33 1.4046 0.00000
34 1.5085 0.00000
35 1.6646 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2474 2.00000
2 -24.0214 2.00000
3 -23.6408 2.00000
4 -23.3301 2.00000
5 -14.0567 2.00000
6 -13.2921 2.00000
7 -12.5123 2.00000
8 -11.4712 2.00000
9 -10.4581 2.00000
10 -9.9466 2.00000
11 -9.4350 2.00000
12 -9.2431 2.00000
13 -8.9652 2.00000
14 -8.7609 2.00000
15 -8.2468 2.00000
16 -8.0893 2.00000
17 -7.8426 2.00000
18 -7.4364 2.00000
19 -7.2300 2.00000
20 -7.0401 2.00000
21 -6.6777 2.00000
22 -6.3617 2.00019
23 -6.2663 2.00215
24 -6.0325 2.06703
25 -5.9088 1.93885
26 0.1519 0.00000
27 0.3118 0.00000
28 0.5474 0.00000
29 0.5744 0.00000
30 0.9064 0.00000
31 1.1092 0.00000
32 1.2428 0.00000
33 1.3597 0.00000
34 1.3838 0.00000
35 1.7080 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
13.685 -16.769 -0.036 -0.014 0.007 0.045 0.018 -0.009
-16.769 20.577 0.045 0.018 -0.009 -0.057 -0.023 0.011
-0.036 0.045 -10.256 0.026 -0.048 12.670 -0.034 0.064
-0.014 0.018 0.026 -10.264 0.067 -0.034 12.680 -0.089
0.007 -0.009 -0.048 0.067 -10.337 0.064 -0.089 12.778
0.045 -0.057 12.670 -0.034 0.064 -15.571 0.046 -0.086
0.018 -0.023 -0.034 12.680 -0.089 0.046 -15.584 0.120
-0.009 0.011 0.064 -0.089 12.778 -0.086 0.120 -15.716
total augmentation occupancy for first ion, spin component: 1
3.025 0.581 0.124 0.050 -0.023 0.050 0.020 -0.009
0.581 0.140 0.115 0.047 -0.022 0.022 0.009 -0.004
0.124 0.115 2.286 -0.051 0.097 0.288 -0.035 0.065
0.050 0.047 -0.051 2.306 -0.137 -0.035 0.298 -0.092
-0.023 -0.022 0.097 -0.137 2.448 0.065 -0.092 0.397
0.050 0.022 0.288 -0.035 0.065 0.041 -0.010 0.019
0.020 0.009 -0.035 0.298 -0.092 -0.010 0.045 -0.026
-0.009 -0.004 0.065 -0.092 0.397 0.019 -0.026 0.073
------------------------ 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 -88.45365 998.60076 0.32747 -0.12393 -151.10007 -641.04966
Hartree 676.21587 1414.69099 791.45505 2.04929 -77.52580 -468.05035
E(xc) -204.33221 -203.53436 -204.48934 -0.08279 -0.23341 -0.33368
Local -1172.32620 -2961.48361 -1384.60938 -9.71320 216.46566 1099.39257
n-local 15.89369 16.79333 16.57197 -0.04142 -0.19702 0.59070
augment 7.63307 6.16154 7.94108 0.56373 0.64513 0.20516
Kinetic 755.08551 718.41149 762.92008 7.09389 11.68420 9.24674
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7508553 -2.8268018 -2.3500192 -0.2544405 -0.2613033 0.0014893
in kB -4.4073579 -4.5290378 -3.7651475 -0.4076588 -0.4186542 0.0023862
external PRESSURE = -4.2338477 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
-----------------------------------------------------------------------------------------------
-.440E+02 0.169E+03 0.545E+02 0.467E+02 -.184E+03 -.604E+02 -.286E+01 0.146E+02 0.588E+01 -.832E-04 0.910E-04 0.202E-03
-.169E+02 -.398E+02 0.131E+03 -.564E+00 0.363E+02 -.140E+03 0.175E+02 0.314E+01 0.905E+01 -.565E-03 -.224E-03 -.463E-03
0.461E+02 0.806E+02 -.168E+03 -.392E+02 -.879E+02 0.186E+03 -.706E+01 0.748E+01 -.180E+02 -.401E-04 -.489E-03 0.434E-03
0.223E+00 -.143E+03 0.703E+01 0.359E+02 0.132E+03 -.162E+02 -.358E+02 0.102E+02 0.949E+01 -.551E-03 0.298E-03 0.200E-03
0.102E+03 0.144E+03 0.154E+01 -.104E+03 -.147E+03 -.211E+01 0.252E+01 0.232E+01 0.634E+00 -.116E-02 0.278E-03 0.129E-02
-.159E+03 0.629E+02 0.378E+02 0.163E+03 -.633E+02 -.378E+02 -.407E+01 0.452E+00 0.260E-01 0.632E-03 0.143E-02 -.844E-03
0.991E+02 -.574E+02 -.135E+03 -.101E+03 0.597E+02 0.138E+03 0.208E+01 -.255E+01 -.284E+01 -.630E-04 -.103E-02 0.274E-03
-.532E+02 -.145E+03 0.498E+02 0.539E+02 0.148E+03 -.504E+02 -.940E+00 -.301E+01 0.568E+00 -.187E-03 -.837E-03 -.266E-04
0.582E+01 0.451E+02 -.212E+02 -.560E+01 -.478E+02 0.226E+02 -.210E+00 0.281E+01 -.145E+01 -.688E-04 -.247E-04 0.320E-04
0.445E+02 0.152E+02 0.272E+02 -.470E+02 -.151E+02 -.291E+02 0.246E+01 -.110E+00 0.192E+01 -.661E-04 -.150E-04 0.541E-04
-.307E+02 0.269E+02 0.364E+02 0.320E+02 -.286E+02 -.390E+02 -.134E+01 0.162E+01 0.243E+01 0.714E-04 -.235E-04 -.268E-04
-.458E+02 0.120E+01 -.267E+02 0.481E+02 -.655E+00 0.291E+02 -.214E+01 -.527E+00 -.227E+01 0.679E-04 -.460E-05 -.270E-04
0.495E+02 -.854E+01 -.133E+02 -.526E+02 0.872E+01 0.133E+02 0.312E+01 -.230E+00 -.220E-01 -.702E-05 -.436E-04 0.174E-04
-.706E+01 -.165E+02 -.475E+02 0.842E+01 0.173E+02 0.506E+02 -.132E+01 -.792E+00 -.288E+01 -.237E-04 -.303E-04 0.136E-04
0.248E+02 -.303E+02 0.223E+02 -.274E+02 0.316E+02 -.230E+02 0.270E+01 -.129E+01 0.744E+00 0.360E-04 0.832E-05 0.131E-04
-.294E+02 -.191E+02 0.309E+02 0.315E+02 0.197E+02 -.332E+02 -.208E+01 -.584E+00 0.223E+01 -.165E-04 0.307E-04 -.765E-05
-.253E+02 -.290E+02 -.231E+02 0.264E+02 0.301E+02 0.258E+02 -.106E+01 -.120E+01 -.265E+01 -.310E-04 0.432E-04 -.332E-04
0.629E+02 -.833E+02 0.296E+02 -.684E+02 0.903E+02 -.328E+02 0.509E+01 -.646E+01 0.290E+01 -.262E-03 0.329E-03 -.946E-04
-----------------------------------------------------------------------------------------------
0.234E+02 -.258E+02 -.574E+01 -.568E-13 -.426E-13 -.639E-13 -.234E+02 0.258E+02 0.575E+01 -.231E-02 -.212E-03 0.100E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.61503 2.54602 4.91608 -0.072689 -0.068123 0.009881
5.24846 4.90947 3.78124 0.090649 -0.314407 -0.005349
3.12610 3.50592 6.97639 -0.086796 0.184030 -0.169308
3.25504 6.06104 6.06242 0.375577 -0.565827 0.304867
3.26110 2.34454 5.81629 -0.070844 0.077826 0.062412
5.82022 3.47332 4.31756 0.096774 0.011689 0.006890
2.64759 5.06604 7.24713 0.063723 -0.190220 -0.053476
5.53423 6.52368 3.70046 -0.249227 0.329025 -0.022655
3.35710 1.02218 6.49810 0.010918 0.090860 -0.015931
2.08012 2.39850 4.90252 0.031639 0.001578 0.033521
6.43609 2.72749 3.19454 -0.020311 -0.039702 -0.104211
6.82373 3.72459 5.38308 0.069743 0.015590 0.133010
1.16004 5.18052 7.24936 -0.010014 -0.048552 -0.002147
3.23561 5.42567 8.55013 0.042328 0.039410 0.191072
4.23166 7.16225 3.34429 0.093817 0.074564 0.012798
6.53372 6.79888 2.63214 0.057412 0.008227 -0.095239
6.05889 7.09431 4.97734 -0.016216 -0.090941 0.016196
2.67611 6.76076 5.76151 -0.406483 0.484975 -0.302332
-----------------------------------------------------------------------------------
total drift: -0.004368 -0.007559 0.012968
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3615973630 eV
energy without entropy= -90.3877704688 energy(sigma->0) = -90.37032173
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.982 0.005 4.221
2 1.235 2.976 0.005 4.216
3 1.237 2.966 0.005 4.208
4 1.244 2.955 0.011 4.210
5 0.670 0.954 0.306 1.929
6 0.670 0.966 0.315 1.951
7 0.675 0.958 0.294 1.927
8 0.687 0.980 0.206 1.874
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.154 0.001 0.000 0.155
15 0.151 0.001 0.000 0.152
16 0.152 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.158 0.006 0.000 0.165
--------------------------------------------------
tot 9.18 15.75 1.15 26.07
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): 162.245
User time (sec): 160.933
System time (sec): 1.312
Elapsed time (sec): 162.477
Maximum memory used (kb): 890824.
Average memory used (kb): N/A
Minor page faults: 168614
Major page faults: 0
Voluntary context switches: 4214