./iterations/neb0_image01_iter190_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 05:21:21
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 0.464 0.255 0.477- 6 1.64 5 1.64
2 0.557 0.477 0.352- 6 1.64 8 1.65
3 0.325 0.376 0.674- 5 1.64 7 1.64
4 0.268 0.640 0.628- 18 0.97 7 1.65
5 0.327 0.251 0.567- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.598 0.336 0.427- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.256 0.513 0.733- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.538 0.640 0.362- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.327 0.124 0.644- 5 1.49
10 0.210 0.259 0.475- 5 1.49
11 0.666 0.250 0.328- 6 1.48
12 0.684 0.367 0.544- 6 1.49
13 0.109 0.494 0.751- 7 1.49
14 0.326 0.541 0.861- 7 1.49
15 0.401 0.678 0.317- 8 1.49
16 0.640 0.707 0.276- 8 1.49
17 0.556 0.685 0.504- 8 1.50
18 0.356 0.677 0.610- 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)
0.464495590 0.255177110 0.477237460
0.556549580 0.476832060 0.352205850
0.324727760 0.376057050 0.673774360
0.268364290 0.639738490 0.627724070
0.327292220 0.251171630 0.567088350
0.597679190 0.336376110 0.426820120
0.255750740 0.513092270 0.733029580
0.537982640 0.640111070 0.361955780
0.327363050 0.124147570 0.644174590
0.210410160 0.259360680 0.475097350
0.666489520 0.250110300 0.327575410
0.684107870 0.367288250 0.544364190
0.109436500 0.494219620 0.751001510
0.325736510 0.541230490 0.861455650
0.401188580 0.677965480 0.317224000
0.639834890 0.707307350 0.276416420
0.556372700 0.684988190 0.504175690
0.356304140 0.677344110 0.609737500
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)
0.46449559 0.25517711 0.47723746
0.55654958 0.47683206 0.35220585
0.32472776 0.37605705 0.67377436
0.26836429 0.63973849 0.62772407
0.32729222 0.25117163 0.56708835
0.59767919 0.33637611 0.42682012
0.25575074 0.51309227 0.73302958
0.53798264 0.64011107 0.36195578
0.32736305 0.12414757 0.64417459
0.21041016 0.25936068 0.47509735
0.66648952 0.25011030 0.32757541
0.68410787 0.36728825 0.54436419
0.10943650 0.49421962 0.75100151
0.32573651 0.54123049 0.86145565
0.40118858 0.67796548 0.31722400
0.63983489 0.70730735 0.27641642
0.55637270 0.68498819 0.50417569
0.35630414 0.67734411 0.60973750
position of ions in cartesian coordinates (Angst):
4.64495590 2.55177110 4.77237460
5.56549580 4.76832060 3.52205850
3.24727760 3.76057050 6.73774360
2.68364290 6.39738490 6.27724070
3.27292220 2.51171630 5.67088350
5.97679190 3.36376110 4.26820120
2.55750740 5.13092270 7.33029580
5.37982640 6.40111070 3.61955780
3.27363050 1.24147570 6.44174590
2.10410160 2.59360680 4.75097350
6.66489520 2.50110300 3.27575410
6.84107870 3.67288250 5.44364190
1.09436500 4.94219620 7.51001510
3.25736510 5.41230490 8.61455650
4.01188580 6.77965480 3.17224000
6.39834890 7.07307350 2.76416420
5.56372700 6.84988190 5.04175690
3.56304140 6.77344110 6.09737500
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1339
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3655413E+03 (-0.1429778E+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 = 838.52095818
-Hartree energ DENC = -2633.23043925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84160786
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00083988
eigenvalues EBANDS = -272.31648974
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.54129491 eV
energy without entropy = 365.54045504 energy(sigma->0) = 365.54101496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3623728E+03 (-0.3493870E+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 = 838.52095818
-Hartree energ DENC = -2633.23043925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84160786
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00244713
eigenvalues EBANDS = -634.69088825
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.16850366 eV
energy without entropy = 3.16605653 energy(sigma->0) = 3.16768795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9876063E+02 (-0.9841102E+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 = 838.52095818
-Hartree energ DENC = -2633.23043925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84160786
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02306543
eigenvalues EBANDS = -733.47213244
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.59212223 eV
energy without entropy = -95.61518766 energy(sigma->0) = -95.59981070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.4625922E+01 (-0.4615131E+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 = 838.52095818
-Hartree energ DENC = -2633.23043925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84160786
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03089018
eigenvalues EBANDS = -738.10587880
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21804384 eV
energy without entropy = -100.24893402 energy(sigma->0) = -100.22834057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9330575E-01 (-0.9325395E-01)
number of electron 49.9999907 magnetization
augmentation part 2.6718718 magnetization
Broyden mixing:
rms(total) = 0.22210E+01 rms(broyden)= 0.22200E+01
rms(prec ) = 0.27309E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.52095818
-Hartree energ DENC = -2633.23043925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84160786
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03046745
eigenvalues EBANDS = -738.19876182
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31134959 eV
energy without entropy = -100.34181704 energy(sigma->0) = -100.32150540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8625823E+01 (-0.3096989E+01)
number of electron 49.9999921 magnetization
augmentation part 2.1084589 magnetization
Broyden mixing:
rms(total) = 0.11656E+01 rms(broyden)= 0.11652E+01
rms(prec ) = 0.12977E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1683
1.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.52095818
-Hartree energ DENC = -2736.11674682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.61086078
PAW double counting = 3104.53065921 -3042.94272363
entropy T*S EENTRO = 0.02511919
eigenvalues EBANDS = -631.94880483
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68552672 eV
energy without entropy = -91.71064591 energy(sigma->0) = -91.69389979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8019395E+00 (-0.1831421E+00)
number of electron 49.9999922 magnetization
augmentation part 2.0217401 magnetization
Broyden mixing:
rms(total) = 0.48391E+00 rms(broyden)= 0.48384E+00
rms(prec ) = 0.58881E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2646
1.1417 1.3875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.52095818
-Hartree energ DENC = -2762.17516047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.69802012
PAW double counting = 4725.11665403 -4663.63823821
entropy T*S EENTRO = 0.02347244
eigenvalues EBANDS = -607.06444451
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88358723 eV
energy without entropy = -90.90705967 energy(sigma->0) = -90.89141137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3748459E+00 (-0.5521384E-01)
number of electron 49.9999922 magnetization
augmentation part 2.0447525 magnetization
Broyden mixing:
rms(total) = 0.16700E+00 rms(broyden)= 0.16698E+00
rms(prec ) = 0.22607E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4683
2.2008 1.1020 1.1020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.52095818
-Hartree energ DENC = -2777.00868840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.93615515
PAW double counting = 5442.18593189 -5380.70845190
entropy T*S EENTRO = 0.02105423
eigenvalues EBANDS = -593.09085164
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50874129 eV
energy without entropy = -90.52979551 energy(sigma->0) = -90.51575936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8215221E-01 (-0.1317309E-01)
number of electron 49.9999922 magnetization
augmentation part 2.0481124 magnetization
Broyden mixing:
rms(total) = 0.42291E-01 rms(broyden)= 0.42269E-01
rms(prec ) = 0.83232E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5316
2.3895 1.1099 1.1099 1.5171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.52095818
-Hartree energ DENC = -2792.73819860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95704185
PAW double counting = 5746.75331245 -5685.33117603
entropy T*S EENTRO = 0.01990735
eigenvalues EBANDS = -578.24358546
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42658907 eV
energy without entropy = -90.44649643 energy(sigma->0) = -90.43322486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4527407E-02 (-0.4715912E-02)
number of electron 49.9999923 magnetization
augmentation part 2.0370826 magnetization
Broyden mixing:
rms(total) = 0.32341E-01 rms(broyden)= 0.32327E-01
rms(prec ) = 0.53953E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5472
2.2698 2.2698 0.9297 1.1332 1.1332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.52095818
-Hartree energ DENC = -2801.34967520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32752322
PAW double counting = 5784.47645361 -5723.06967761
entropy T*S EENTRO = 0.01913926
eigenvalues EBANDS = -569.98193433
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42206167 eV
energy without entropy = -90.44120093 energy(sigma->0) = -90.42844142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4216716E-02 (-0.8284423E-03)
number of electron 49.9999922 magnetization
augmentation part 2.0410118 magnetization
Broyden mixing:
rms(total) = 0.11698E-01 rms(broyden)= 0.11694E-01
rms(prec ) = 0.30382E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5492
2.6579 1.9719 1.0033 1.2364 1.2128 1.2128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.52095818
-Hartree energ DENC = -2801.92567302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25243487
PAW double counting = 5725.48292281 -5664.03997372
entropy T*S EENTRO = 0.01888702
eigenvalues EBANDS = -569.37098572
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42627838 eV
energy without entropy = -90.44516540 energy(sigma->0) = -90.43257406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3237665E-02 (-0.6259901E-03)
number of electron 49.9999922 magnetization
augmentation part 2.0442473 magnetization
Broyden mixing:
rms(total) = 0.13077E-01 rms(broyden)= 0.13070E-01
rms(prec ) = 0.22994E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5098
2.6100 2.6100 0.9549 1.1309 1.1309 1.0661 1.0661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.52095818
-Hartree energ DENC = -2804.50743595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33796553
PAW double counting = 5730.46991986 -5669.01828739
entropy T*S EENTRO = 0.01850075
eigenvalues EBANDS = -566.88628823
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42951605 eV
energy without entropy = -90.44801680 energy(sigma->0) = -90.43568296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.2490799E-02 (-0.1596575E-03)
number of electron 49.9999922 magnetization
augmentation part 2.0422045 magnetization
Broyden mixing:
rms(total) = 0.75992E-02 rms(broyden)= 0.75975E-02
rms(prec ) = 0.14547E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6346
3.2463 2.5779 1.9273 0.9293 1.0891 1.0891 1.1087 1.1087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.52095818
-Hartree energ DENC = -2805.48311202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33609335
PAW double counting = 5715.71787947 -5654.26471585
entropy T*S EENTRO = 0.01837989
eigenvalues EBANDS = -565.91264106
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43200685 eV
energy without entropy = -90.45038674 energy(sigma->0) = -90.43813348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3260950E-02 (-0.1546228E-03)
number of electron 49.9999922 magnetization
augmentation part 2.0408168 magnetization
Broyden mixing:
rms(total) = 0.72623E-02 rms(broyden)= 0.72592E-02
rms(prec ) = 0.10436E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7006
4.3167 2.4224 2.4224 1.1555 1.1555 1.0455 0.8786 0.9545 0.9545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.52095818
-Hartree energ DENC = -2806.92963543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37182635
PAW double counting = 5724.59313351 -5663.13975454
entropy T*S EENTRO = 0.01815635
eigenvalues EBANDS = -564.50510342
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43526780 eV
energy without entropy = -90.45342415 energy(sigma->0) = -90.44131991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1476886E-02 (-0.2783335E-04)
number of electron 49.9999922 magnetization
augmentation part 2.0400951 magnetization
Broyden mixing:
rms(total) = 0.56013E-02 rms(broyden)= 0.56006E-02
rms(prec ) = 0.79082E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7122
4.7886 2.4975 2.4975 1.0659 1.0659 1.1216 1.1216 1.1031 0.9304 0.9304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.52095818
-Hartree energ DENC = -2807.39889217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38477371
PAW double counting = 5727.03907218 -5665.58753099
entropy T*S EENTRO = 0.01805583
eigenvalues EBANDS = -564.04833262
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43674468 eV
energy without entropy = -90.45480051 energy(sigma->0) = -90.44276329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1378779E-02 (-0.1172097E-03)
number of electron 49.9999922 magnetization
augmentation part 2.0423878 magnetization
Broyden mixing:
rms(total) = 0.40434E-02 rms(broyden)= 0.40370E-02
rms(prec ) = 0.56226E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8230
5.7981 2.7549 2.6478 1.7362 1.0334 1.0334 1.1072 1.1072 0.9864 0.9864
0.8618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.52095818
-Hartree energ DENC = -2807.28952484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36864096
PAW double counting = 5720.67831771 -5659.22252489
entropy T*S EENTRO = 0.01808085
eigenvalues EBANDS = -564.14722263
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43812346 eV
energy without entropy = -90.45620432 energy(sigma->0) = -90.44415041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.8097330E-03 (-0.1515427E-04)
number of electron 49.9999922 magnetization
augmentation part 2.0422587 magnetization
Broyden mixing:
rms(total) = 0.34412E-02 rms(broyden)= 0.34410E-02
rms(prec ) = 0.42857E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8453
6.3393 2.9834 2.3045 2.3045 1.0215 1.0215 1.1178 1.1178 1.0381 1.0381
0.9832 0.8744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.52095818
-Hartree energ DENC = -2807.36348219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36782178
PAW double counting = 5721.67919385 -5660.22461187
entropy T*S EENTRO = 0.01808890
eigenvalues EBANDS = -564.07205304
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43893319 eV
energy without entropy = -90.45702210 energy(sigma->0) = -90.44496283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3093082E-03 (-0.6711466E-05)
number of electron 49.9999922 magnetization
augmentation part 2.0422573 magnetization
Broyden mixing:
rms(total) = 0.21974E-02 rms(broyden)= 0.21971E-02
rms(prec ) = 0.27928E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9552
7.0314 3.5983 2.5555 2.1878 1.8232 1.0670 1.0670 1.1322 1.1322 1.0225
1.0225 0.8890 0.8890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.52095818
-Hartree energ DENC = -2807.30258472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36252495
PAW double counting = 5721.72894130 -5660.27344460
entropy T*S EENTRO = 0.01805215
eigenvalues EBANDS = -564.12884094
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43924250 eV
energy without entropy = -90.45729465 energy(sigma->0) = -90.44525988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.2099340E-03 (-0.1271244E-04)
number of electron 49.9999922 magnetization
augmentation part 2.0413435 magnetization
Broyden mixing:
rms(total) = 0.10393E-02 rms(broyden)= 0.10367E-02
rms(prec ) = 0.12950E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9132
7.1984 3.9946 2.6199 2.1057 1.7804 1.0531 1.0531 1.0941 1.0941 1.1101
1.1101 0.9685 0.8566 0.7468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.52095818
-Hartree energ DENC = -2807.38739638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36839858
PAW double counting = 5726.64797944 -5665.19383272
entropy T*S EENTRO = 0.01802265
eigenvalues EBANDS = -564.04873339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43945244 eV
energy without entropy = -90.45747509 energy(sigma->0) = -90.44545999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.2468969E-04 (-0.1469140E-05)
number of electron 49.9999922 magnetization
augmentation part 2.0414018 magnetization
Broyden mixing:
rms(total) = 0.10371E-02 rms(broyden)= 0.10370E-02
rms(prec ) = 0.12585E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8840
7.2890 3.9909 2.6235 2.0118 2.0118 1.0969 1.0969 1.1617 1.1617 1.1772
1.1772 0.9735 0.8604 0.8134 0.8134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.52095818
-Hartree energ DENC = -2807.37119257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36741251
PAW double counting = 5725.83322135 -5664.37885989
entropy T*S EENTRO = 0.01803542
eigenvalues EBANDS = -564.06420331
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43947713 eV
energy without entropy = -90.45751255 energy(sigma->0) = -90.44548893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.3789475E-04 (-0.8505050E-06)
number of electron 49.9999922 magnetization
augmentation part 2.0414952 magnetization
Broyden mixing:
rms(total) = 0.76544E-03 rms(broyden)= 0.76532E-03
rms(prec ) = 0.96745E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8903
7.4947 4.1913 2.5315 2.5315 2.1031 1.1005 1.1005 1.0612 1.0612 1.2345
1.1539 1.1539 0.9124 0.9124 0.9033 0.7993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.52095818
-Hartree energ DENC = -2807.36447023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36732148
PAW double counting = 5724.63106064 -5663.17675806
entropy T*S EENTRO = 0.01805305
eigenvalues EBANDS = -564.07083127
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43951502 eV
energy without entropy = -90.45756807 energy(sigma->0) = -90.44553270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1603044E-04 (-0.5148873E-06)
number of electron 49.9999922 magnetization
augmentation part 2.0415142 magnetization
Broyden mixing:
rms(total) = 0.38192E-03 rms(broyden)= 0.38181E-03
rms(prec ) = 0.48228E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9016
7.6653 4.5485 2.7613 2.7613 2.0991 1.5336 1.1025 1.1025 1.1065 1.1065
1.1141 1.1141 0.9242 0.9242 0.8714 0.8714 0.7202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.52095818
-Hartree energ DENC = -2807.35249192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36672279
PAW double counting = 5724.05070002 -5662.59625963
entropy T*S EENTRO = 0.01804643
eigenvalues EBANDS = -564.08235811
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43953105 eV
energy without entropy = -90.45757748 energy(sigma->0) = -90.44554653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.5299224E-05 (-0.7878779E-06)
number of electron 49.9999922 magnetization
augmentation part 2.0415142 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.52095818
-Hartree energ DENC = -2807.34441881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36625352
PAW double counting = 5723.89414957 -5662.43951784
entropy T*S EENTRO = 0.01803670
eigenvalues EBANDS = -564.09014887
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43953635 eV
energy without entropy = -90.45757305 energy(sigma->0) = -90.44554858
--------------------------------------------------------------------------------------------------------
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 -79.7047 2 -79.7506 3 -79.6643 4 -79.5841 5 -93.1280
6 -93.1388 7 -92.9450 8 -92.9153 9 -39.6566 10 -39.6665
11 -39.6734 12 -39.6563 13 -39.5960 14 -39.5439 15 -39.8272
16 -39.8441 17 -39.9626 18 -43.8515
E-fermi : -5.8206 XC(G=0): -2.6585 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1994 2.00000
2 -24.0078 2.00000
3 -23.6796 2.00000
4 -23.3526 2.00000
5 -14.1270 2.00000
6 -13.4097 2.00000
7 -12.6497 2.00000
8 -11.6123 2.00000
9 -10.6166 2.00000
10 -9.7299 2.00000
11 -9.4721 2.00000
12 -9.2502 2.00000
13 -9.0493 2.00000
14 -8.6041 2.00000
15 -8.4607 2.00000
16 -8.2213 2.00000
17 -7.9470 2.00000
18 -7.7707 2.00000
19 -7.1398 2.00000
20 -6.9001 2.00000
21 -6.7511 2.00000
22 -6.5702 2.00000
23 -6.3244 2.00213
24 -6.2074 2.01968
25 -5.9797 1.97773
26 -0.0254 0.00000
27 0.0390 0.00000
28 0.5261 0.00000
29 0.6547 0.00000
30 0.7134 0.00000
31 1.0830 0.00000
32 1.3628 0.00000
33 1.4894 0.00000
34 1.6353 0.00000
35 1.6440 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1999 2.00000
2 -24.0084 2.00000
3 -23.6801 2.00000
4 -23.3531 2.00000
5 -14.1272 2.00000
6 -13.4100 2.00000
7 -12.6503 2.00000
8 -11.6126 2.00000
9 -10.6162 2.00000
10 -9.7296 2.00000
11 -9.4747 2.00000
12 -9.2506 2.00000
13 -9.0491 2.00000
14 -8.6045 2.00000
15 -8.4608 2.00000
16 -8.2209 2.00000
17 -7.9481 2.00000
18 -7.7715 2.00000
19 -7.1421 2.00000
20 -6.9020 2.00000
21 -6.7518 2.00000
22 -6.5712 2.00000
23 -6.3265 2.00203
24 -6.2020 2.02136
25 -5.9852 1.99136
26 0.0013 0.00000
27 0.1402 0.00000
28 0.5796 0.00000
29 0.6654 0.00000
30 0.7637 0.00000
31 0.9173 0.00000
32 1.2350 0.00000
33 1.4230 0.00000
34 1.6148 0.00000
35 1.6915 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1999 2.00000
2 -24.0084 2.00000
3 -23.6800 2.00000
4 -23.3531 2.00000
5 -14.1269 2.00000
6 -13.4099 2.00000
7 -12.6511 2.00000
8 -11.6129 2.00000
9 -10.6146 2.00000
10 -9.7308 2.00000
11 -9.4728 2.00000
12 -9.2509 2.00000
13 -9.0490 2.00000
14 -8.6029 2.00000
15 -8.4643 2.00000
16 -8.2232 2.00000
17 -7.9511 2.00000
18 -7.7709 2.00000
19 -7.1389 2.00000
20 -6.9021 2.00000
21 -6.7560 2.00000
22 -6.5695 2.00000
23 -6.3209 2.00230
24 -6.2074 2.01967
25 -5.9751 1.96514
26 -0.0079 0.00000
27 0.0737 0.00000
28 0.4933 0.00000
29 0.6517 0.00000
30 0.9528 0.00000
31 0.9661 0.00000
32 1.0694 0.00000
33 1.4008 0.00000
34 1.5590 0.00000
35 1.7065 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1999 2.00000
2 -24.0084 2.00000
3 -23.6801 2.00000
4 -23.3530 2.00000
5 -14.1273 2.00000
6 -13.4097 2.00000
7 -12.6503 2.00000
8 -11.6131 2.00000
9 -10.6164 2.00000
10 -9.7305 2.00000
11 -9.4733 2.00000
12 -9.2522 2.00000
13 -9.0475 2.00000
14 -8.6027 2.00000
15 -8.4614 2.00000
16 -8.2230 2.00000
17 -7.9483 2.00000
18 -7.7712 2.00000
19 -7.1413 2.00000
20 -6.8986 2.00000
21 -6.7523 2.00000
22 -6.5702 2.00000
23 -6.3262 2.00204
24 -6.2097 2.01899
25 -5.9803 1.97925
26 -0.0039 0.00000
27 0.1613 0.00000
28 0.4644 0.00000
29 0.6669 0.00000
30 0.7744 0.00000
31 1.0053 0.00000
32 1.1595 0.00000
33 1.4050 0.00000
34 1.5803 0.00000
35 1.6722 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1999 2.00000
2 -24.0083 2.00000
3 -23.6801 2.00000
4 -23.3530 2.00000
5 -14.1269 2.00000
6 -13.4098 2.00000
7 -12.6513 2.00000
8 -11.6127 2.00000
9 -10.6139 2.00000
10 -9.7300 2.00000
11 -9.4749 2.00000
12 -9.2509 2.00000
13 -9.0483 2.00000
14 -8.6028 2.00000
15 -8.4640 2.00000
16 -8.2225 2.00000
17 -7.9515 2.00000
18 -7.7708 2.00000
19 -7.1408 2.00000
20 -6.9028 2.00000
21 -6.7555 2.00000
22 -6.5697 2.00000
23 -6.3223 2.00223
24 -6.2014 2.02154
25 -5.9796 1.97737
26 0.0212 0.00000
27 0.1342 0.00000
28 0.5801 0.00000
29 0.7125 0.00000
30 0.8439 0.00000
31 1.0195 0.00000
32 1.1982 0.00000
33 1.2583 0.00000
34 1.4588 0.00000
35 1.5306 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1999 2.00000
2 -24.0082 2.00000
3 -23.6801 2.00000
4 -23.3531 2.00000
5 -14.1271 2.00000
6 -13.4095 2.00000
7 -12.6514 2.00000
8 -11.6130 2.00000
9 -10.6141 2.00000
10 -9.7309 2.00000
11 -9.4735 2.00000
12 -9.2527 2.00000
13 -9.0468 2.00000
14 -8.6011 2.00000
15 -8.4645 2.00000
16 -8.2244 2.00000
17 -7.9517 2.00000
18 -7.7708 2.00000
19 -7.1397 2.00000
20 -6.8995 2.00000
21 -6.7562 2.00000
22 -6.5686 2.00000
23 -6.3223 2.00223
24 -6.2090 2.01921
25 -5.9746 1.96396
26 0.0267 0.00000
27 0.1454 0.00000
28 0.5209 0.00000
29 0.6739 0.00000
30 0.8195 0.00000
31 1.0048 0.00000
32 1.1046 0.00000
33 1.2780 0.00000
34 1.4465 0.00000
35 1.7553 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1997 2.00000
2 -24.0084 2.00000
3 -23.6800 2.00000
4 -23.3532 2.00000
5 -14.1273 2.00000
6 -13.4097 2.00000
7 -12.6504 2.00000
8 -11.6128 2.00000
9 -10.6157 2.00000
10 -9.7297 2.00000
11 -9.4752 2.00000
12 -9.2523 2.00000
13 -9.0468 2.00000
14 -8.6026 2.00000
15 -8.4611 2.00000
16 -8.2221 2.00000
17 -7.9488 2.00000
18 -7.7716 2.00000
19 -7.1430 2.00000
20 -6.8995 2.00000
21 -6.7519 2.00000
22 -6.5704 2.00000
23 -6.3277 2.00198
24 -6.2035 2.02090
25 -5.9848 1.99027
26 0.0123 0.00000
27 0.2398 0.00000
28 0.6117 0.00000
29 0.6595 0.00000
30 0.8057 0.00000
31 0.9832 0.00000
32 1.1813 0.00000
33 1.2603 0.00000
34 1.3901 0.00000
35 1.5631 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1995 2.00000
2 -24.0079 2.00000
3 -23.6796 2.00000
4 -23.3527 2.00000
5 -14.1269 2.00000
6 -13.4093 2.00000
7 -12.6512 2.00000
8 -11.6124 2.00000
9 -10.6132 2.00000
10 -9.7299 2.00000
11 -9.4752 2.00000
12 -9.2523 2.00000
13 -9.0458 2.00000
14 -8.6005 2.00000
15 -8.4639 2.00000
16 -8.2232 2.00000
17 -7.9517 2.00000
18 -7.7703 2.00000
19 -7.1409 2.00000
20 -6.8998 2.00000
21 -6.7555 2.00000
22 -6.5685 2.00000
23 -6.3230 2.00220
24 -6.2023 2.02126
25 -5.9787 1.97516
26 0.0517 0.00000
27 0.2026 0.00000
28 0.5741 0.00000
29 0.6615 0.00000
30 0.9481 0.00000
31 1.0747 0.00000
32 1.1368 0.00000
33 1.2828 0.00000
34 1.4147 0.00000
35 1.5251 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.683 -16.766 -0.037 -0.019 0.002 0.047 0.024 -0.002
-16.766 20.573 0.048 0.024 -0.002 -0.060 -0.031 0.003
-0.037 0.048 -10.247 0.015 -0.039 12.658 -0.021 0.052
-0.019 0.024 0.015 -10.258 0.065 -0.021 12.672 -0.087
0.002 -0.002 -0.039 0.065 -10.348 0.052 -0.087 12.793
0.047 -0.060 12.658 -0.021 0.052 -15.555 0.028 -0.069
0.024 -0.031 -0.021 12.672 -0.087 0.028 -15.574 0.117
-0.002 0.003 0.052 -0.087 12.793 -0.069 0.117 -15.736
total augmentation occupancy for first ion, spin component: 1
3.019 0.578 0.130 0.065 -0.006 0.052 0.026 -0.002
0.578 0.140 0.121 0.062 -0.006 0.024 0.012 -0.001
0.130 0.121 2.264 -0.030 0.078 0.276 -0.021 0.053
0.065 0.062 -0.030 2.299 -0.131 -0.021 0.292 -0.089
-0.006 -0.006 0.078 -0.131 2.468 0.053 -0.090 0.414
0.052 0.024 0.276 -0.021 0.053 0.038 -0.006 0.015
0.026 0.012 -0.021 0.292 -0.090 -0.006 0.043 -0.025
-0.002 -0.001 0.053 -0.089 0.414 0.015 -0.025 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -3.52443 871.50288 -29.45952 -50.68228 -65.80967 -602.41971
Hartree 722.06418 1324.43348 760.86290 -51.02409 -33.46926 -425.53697
E(xc) -204.08334 -203.57327 -204.37862 0.05539 -0.06583 -0.37954
Local -1291.85999 -2754.56055 -1325.29778 107.89386 94.79462 1011.56182
n-local 17.03350 16.38903 16.07197 0.31754 -0.70472 -0.25030
augment 6.82670 6.78551 8.13852 -0.46830 0.32237 0.68614
Kinetic 742.86102 728.52733 763.31328 -6.07442 4.87946 16.27500
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1492973 -2.9625252 -3.2161953 0.0177010 -0.0530425 -0.0635639
in kB -5.0457327 -4.7464906 -5.1529152 0.0283601 -0.0849835 -0.1018407
external PRESSURE = -4.9817128 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
-----------------------------------------------------------------------------------------------
-.275E+02 0.167E+03 0.562E+02 0.283E+02 -.183E+03 -.640E+02 -.800E+00 0.153E+02 0.784E+01 -.119E-03 0.463E-04 0.553E-03
-.546E+02 -.361E+02 0.142E+03 0.504E+02 0.309E+02 -.159E+03 0.425E+01 0.519E+01 0.169E+02 0.472E-03 0.302E-03 0.309E-03
0.125E+02 0.560E+02 -.130E+03 0.408E+00 -.581E+02 0.140E+03 -.129E+02 0.203E+01 -.987E+01 0.597E-04 -.233E-03 0.193E-03
0.104E+03 -.165E+03 0.226E+02 -.138E+03 0.174E+03 -.360E+02 0.342E+02 -.944E+01 0.134E+02 -.780E-03 0.616E-03 0.237E-03
0.109E+03 0.134E+03 0.733E+00 -.112E+03 -.136E+03 -.947E+00 0.281E+01 0.246E+01 0.265E+00 -.326E-03 -.147E-03 0.479E-03
-.157E+03 0.655E+02 0.156E+02 0.160E+03 -.666E+02 -.148E+02 -.364E+01 0.109E+01 -.714E+00 0.672E-03 -.101E-02 0.657E-03
0.835E+02 -.289E+02 -.144E+03 -.850E+02 0.302E+02 0.146E+03 0.144E+01 -.131E+01 -.255E+01 -.125E-03 0.719E-03 -.285E-03
-.194E+02 -.144E+03 0.396E+02 0.189E+02 0.147E+03 -.397E+02 0.534E+00 -.317E+01 0.657E-01 -.117E-03 0.156E-02 0.337E-04
0.883E+01 0.441E+02 -.235E+02 -.883E+01 -.468E+02 0.252E+02 -.984E-03 0.273E+01 -.166E+01 -.551E-04 -.909E-04 0.795E-04
0.440E+02 0.133E+02 0.277E+02 -.465E+02 -.131E+02 -.296E+02 0.247E+01 -.166E+00 0.196E+01 -.612E-04 -.267E-04 0.748E-04
-.323E+02 0.301E+02 0.310E+02 0.338E+02 -.320E+02 -.331E+02 -.149E+01 0.187E+01 0.216E+01 0.776E-04 -.114E-03 -.522E-04
-.416E+02 -.285E+00 -.308E+02 0.434E+02 0.928E+00 0.333E+02 -.182E+01 -.636E+00 -.248E+01 0.709E-04 -.152E-04 0.117E-03
0.481E+02 0.175E+01 -.188E+02 -.513E+02 -.215E+01 0.191E+02 0.315E+01 0.384E+00 -.390E+00 -.484E-04 0.537E-04 0.243E-04
-.105E+02 -.120E+02 -.461E+02 0.120E+02 0.126E+02 0.489E+02 -.147E+01 -.588E+00 -.273E+01 -.288E-05 0.735E-04 0.464E-04
0.292E+02 -.236E+02 0.232E+02 -.321E+02 0.244E+02 -.241E+02 0.291E+01 -.798E+00 0.949E+00 -.661E-05 0.976E-04 -.120E-04
-.273E+02 -.270E+02 0.250E+02 0.295E+02 0.284E+02 -.267E+02 -.214E+01 -.141E+01 0.181E+01 0.353E-05 0.996E-04 -.539E-04
-.179E+02 -.284E+02 -.249E+02 0.183E+02 0.294E+02 0.277E+02 -.451E+00 -.903E+00 -.279E+01 -.188E-04 0.984E-04 0.600E-04
-.705E+02 -.561E+02 0.112E+02 0.777E+02 0.595E+02 -.129E+02 -.730E+01 -.335E+01 0.168E+01 -.598E-03 -.143E-03 0.165E-03
-----------------------------------------------------------------------------------------------
-.197E+02 -.931E+01 -.238E+02 0.711E-13 -.853E-13 -.835E-13 0.197E+02 0.931E+01 0.238E+02 -.903E-03 0.188E-02 0.262E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64496 2.55177 4.77237 -0.017360 -0.002818 0.002351
5.56550 4.76832 3.52206 0.002713 -0.006835 -0.005093
3.24728 3.76057 6.73774 0.012427 -0.127727 -0.063275
2.68364 6.39738 6.27724 0.058463 0.036209 -0.024409
3.27292 2.51172 5.67088 0.014592 0.046626 0.050403
5.97679 3.36376 4.26820 0.002215 0.004679 -0.003800
2.55751 5.13092 7.33030 -0.032590 0.062712 0.031658
5.37983 6.40111 3.61956 0.030742 -0.007546 0.004434
3.27363 1.24148 6.44175 0.002989 -0.018118 0.000010
2.10410 2.59361 4.75097 -0.008647 0.015809 0.002404
6.66490 2.50110 3.27575 0.000108 0.012940 -0.002093
6.84108 3.67288 5.44364 -0.005480 0.007370 -0.002384
1.09437 4.94220 7.51002 0.012832 -0.012228 -0.015371
3.25737 5.41230 8.61456 0.002310 0.007681 -0.009191
4.01189 6.77965 3.17224 -0.019591 -0.014257 -0.015930
6.39835 7.07307 2.76416 0.007174 0.002093 0.020818
5.56373 6.84988 5.04176 -0.017963 0.011329 -0.010318
3.56304 6.77344 6.09738 -0.044935 -0.017919 0.039787
-----------------------------------------------------------------------------------
total drift: 0.001606 0.000229 0.012620
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4395363504 eV
energy without entropy= -90.4575730502 energy(sigma->0) = -90.44554858
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.978 0.005 4.218
2 1.234 2.975 0.005 4.213
3 1.235 2.976 0.005 4.216
4 1.245 2.944 0.010 4.200
5 0.671 0.956 0.307 1.934
6 0.670 0.957 0.308 1.936
7 0.674 0.962 0.301 1.937
8 0.687 0.977 0.204 1.869
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.15 26.05
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.121
User time (sec): 160.237
System time (sec): 0.884
Elapsed time (sec): 161.260
Maximum memory used (kb): 888592.
Average memory used (kb): N/A
Minor page faults: 173394
Major page faults: 0
Voluntary context switches: 3805