./iterations/neb0_image02_iter76_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 00:01:22
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 0.468 0.237 0.477- 5 1.64 6 1.65
2 0.542 0.475 0.375- 6 1.64 8 1.65
3 0.330 0.375 0.663- 5 1.64 7 1.64
4 0.280 0.635 0.599- 18 0.98 7 1.65
5 0.330 0.244 0.565- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.595 0.331 0.431- 11 1.49 12 1.49 2 1.64 1 1.65
7 0.266 0.517 0.715- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.530 0.639 0.380- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.324 0.122 0.650- 5 1.49
10 0.214 0.251 0.472- 5 1.49
11 0.666 0.260 0.322- 6 1.49
12 0.683 0.354 0.550- 6 1.49
13 0.121 0.496 0.737- 7 1.48
14 0.340 0.558 0.838- 7 1.49
15 0.388 0.679 0.357- 8 1.49
16 0.616 0.698 0.273- 8 1.49
17 0.577 0.691 0.512- 8 1.50
18 0.340 0.710 0.616- 4 0.98
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)
0.468174560 0.236647250 0.476728180
0.541813360 0.475120360 0.374689430
0.330448510 0.375353750 0.662577640
0.280063500 0.634516110 0.599405830
0.329679860 0.243846820 0.564715340
0.595211820 0.331253350 0.431424760
0.266403480 0.517168020 0.714562560
0.530164900 0.639370400 0.379752150
0.323513340 0.122254650 0.649974660
0.213584700 0.250987430 0.472048790
0.666172180 0.260223230 0.321658470
0.682712040 0.354255850 0.550064880
0.121317090 0.496205730 0.736957490
0.339531230 0.557590100 0.838146350
0.388293240 0.678720270 0.356904720
0.616259920 0.697668300 0.273313020
0.577115030 0.690993210 0.512300800
0.339627370 0.710343120 0.615832920
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)
0.46817456 0.23664725 0.47672818
0.54181336 0.47512036 0.37468943
0.33044851 0.37535375 0.66257764
0.28006350 0.63451611 0.59940583
0.32967986 0.24384682 0.56471534
0.59521182 0.33125335 0.43142476
0.26640348 0.51716802 0.71456256
0.53016490 0.63937040 0.37975215
0.32351334 0.12225465 0.64997466
0.21358470 0.25098743 0.47204879
0.66617218 0.26022323 0.32165847
0.68271204 0.35425585 0.55006488
0.12131709 0.49620573 0.73695749
0.33953123 0.55759010 0.83814635
0.38829324 0.67872027 0.35690472
0.61625992 0.69766830 0.27331302
0.57711503 0.69099321 0.51230080
0.33962737 0.71034312 0.61583292
position of ions in cartesian coordinates (Angst):
4.68174560 2.36647250 4.76728180
5.41813360 4.75120360 3.74689430
3.30448510 3.75353750 6.62577640
2.80063500 6.34516110 5.99405830
3.29679860 2.43846820 5.64715340
5.95211820 3.31253350 4.31424760
2.66403480 5.17168020 7.14562560
5.30164900 6.39370400 3.79752150
3.23513340 1.22254650 6.49974660
2.13584700 2.50987430 4.72048790
6.66172180 2.60223230 3.21658470
6.82712040 3.54255850 5.50064880
1.21317090 4.96205730 7.36957490
3.39531230 5.57590100 8.38146350
3.88293240 6.78720270 3.56904720
6.16259920 6.97668300 2.73313020
5.77115030 6.90993210 5.12300800
3.39627370 7.10343120 6.15832920
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1336
Maximum index for augmentation-charges 4061 (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) : 0.3680323E+03 (-0.1429519E+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 = 909.58984752
-Hartree energ DENC = -2703.92605433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91567341
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00262807
eigenvalues EBANDS = -270.26940346
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.03225307 eV
energy without entropy = 368.03488113 energy(sigma->0) = 368.03312909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3633800E+03 (-0.3486757E+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 = 909.58984752
-Hartree energ DENC = -2703.92605433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91567341
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00464695
eigenvalues EBANDS = -633.65665370
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.65227784 eV
energy without entropy = 4.64763089 energy(sigma->0) = 4.65072885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1003391E+03 (-0.1000062E+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 = 909.58984752
-Hartree energ DENC = -2703.92605433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91567341
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01838834
eigenvalues EBANDS = -734.00949076
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.68681784 eV
energy without entropy = -95.70520617 energy(sigma->0) = -95.69294728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4480375E+01 (-0.4470177E+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 = 909.58984752
-Hartree energ DENC = -2703.92605433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91567341
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02573044
eigenvalues EBANDS = -738.49720788
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.16719284 eV
energy without entropy = -100.19292329 energy(sigma->0) = -100.17576966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8697516E-01 (-0.8693327E-01)
number of electron 49.9999973 magnetization
augmentation part 2.6705844 magnetization
Broyden mixing:
rms(total) = 0.22239E+01 rms(broyden)= 0.22229E+01
rms(prec ) = 0.27339E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.58984752
-Hartree energ DENC = -2703.92605433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91567341
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02526939
eigenvalues EBANDS = -738.58372198
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25416800 eV
energy without entropy = -100.27943739 energy(sigma->0) = -100.26259113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8597550E+01 (-0.3093694E+01)
number of electron 49.9999981 magnetization
augmentation part 2.1096427 magnetization
Broyden mixing:
rms(total) = 0.11700E+01 rms(broyden)= 0.11697E+01
rms(prec ) = 0.13042E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1697
1.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.58984752
-Hartree energ DENC = -2806.89909363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.65085540
PAW double counting = 3108.49658184 -3046.91026173
entropy T*S EENTRO = 0.02037985
eigenvalues EBANDS = -632.24007883
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.65661838 eV
energy without entropy = -91.67699824 energy(sigma->0) = -91.66341167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8263132E+00 (-0.1816875E+00)
number of electron 49.9999981 magnetization
augmentation part 2.0222498 magnetization
Broyden mixing:
rms(total) = 0.48364E+00 rms(broyden)= 0.48357E+00
rms(prec ) = 0.59132E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2620
1.1376 1.3863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.58984752
-Hartree energ DENC = -2833.26401974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.73966065
PAW double counting = 4741.25471840 -4679.78488002
entropy T*S EENTRO = 0.01921625
eigenvalues EBANDS = -607.01999946
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83030521 eV
energy without entropy = -90.84952146 energy(sigma->0) = -90.83671063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3883193E+00 (-0.5635536E-01)
number of electron 49.9999980 magnetization
augmentation part 2.0453698 magnetization
Broyden mixing:
rms(total) = 0.16842E+00 rms(broyden)= 0.16841E+00
rms(prec ) = 0.23078E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4686
2.2041 1.1009 1.1009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.58984752
-Hartree energ DENC = -2848.42326192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.97759227
PAW double counting = 5455.05329838 -5393.58593942
entropy T*S EENTRO = 0.01832199
eigenvalues EBANDS = -592.70699595
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44198594 eV
energy without entropy = -90.46030793 energy(sigma->0) = -90.44809327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8982382E-01 (-0.1393192E-01)
number of electron 49.9999980 magnetization
augmentation part 2.0487791 magnetization
Broyden mixing:
rms(total) = 0.43411E-01 rms(broyden)= 0.43388E-01
rms(prec ) = 0.87395E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5084
2.3639 1.1086 1.1086 1.4523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.58984752
-Hartree energ DENC = -2864.70248887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01460061
PAW double counting = 5764.61563255 -5703.20421595
entropy T*S EENTRO = 0.01812149
eigenvalues EBANDS = -577.31881067
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35216211 eV
energy without entropy = -90.37028360 energy(sigma->0) = -90.35820261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.6479362E-02 (-0.4674454E-02)
number of electron 49.9999980 magnetization
augmentation part 2.0378116 magnetization
Broyden mixing:
rms(total) = 0.32157E-01 rms(broyden)= 0.32143E-01
rms(prec ) = 0.55303E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5389
2.2813 2.2813 0.9044 1.1138 1.1138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.58984752
-Hartree energ DENC = -2873.57499791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38232413
PAW double counting = 5799.05250364 -5737.65470686
entropy T*S EENTRO = 0.01778225
eigenvalues EBANDS = -568.79358672
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34568275 eV
energy without entropy = -90.36346500 energy(sigma->0) = -90.35161017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3630198E-02 (-0.7104143E-03)
number of electron 49.9999980 magnetization
augmentation part 2.0398693 magnetization
Broyden mixing:
rms(total) = 0.15104E-01 rms(broyden)= 0.15102E-01
rms(prec ) = 0.33854E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5462
2.6935 1.9692 1.0877 1.0877 1.2195 1.2195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.58984752
-Hartree energ DENC = -2874.87986425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34524389
PAW double counting = 5747.72473946 -5686.29463428
entropy T*S EENTRO = 0.01769972
eigenvalues EBANDS = -567.48749621
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34931295 eV
energy without entropy = -90.36701267 energy(sigma->0) = -90.35521286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.3362962E-02 (-0.7085460E-03)
number of electron 49.9999980 magnetization
augmentation part 2.0441776 magnetization
Broyden mixing:
rms(total) = 0.12862E-01 rms(broyden)= 0.12852E-01
rms(prec ) = 0.23454E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5347
2.6530 2.6530 0.9577 1.1438 1.1438 1.0956 1.0956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.58984752
-Hartree energ DENC = -2877.31079321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41286192
PAW double counting = 5744.71937914 -5683.27559829
entropy T*S EENTRO = 0.01770533
eigenvalues EBANDS = -565.14122952
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35267591 eV
energy without entropy = -90.37038125 energy(sigma->0) = -90.35857769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.2878988E-02 (-0.1365476E-03)
number of electron 49.9999980 magnetization
augmentation part 2.0434719 magnetization
Broyden mixing:
rms(total) = 0.80485E-02 rms(broyden)= 0.80475E-02
rms(prec ) = 0.15205E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6748
3.4674 2.4950 2.1629 0.9331 1.0898 1.0898 1.0801 1.0801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.58984752
-Hartree energ DENC = -2878.15436829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39306663
PAW double counting = 5723.57432713 -5662.12610509
entropy T*S EENTRO = 0.01760126
eigenvalues EBANDS = -564.28507526
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35555490 eV
energy without entropy = -90.37315616 energy(sigma->0) = -90.36142199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3032253E-02 (-0.1341987E-03)
number of electron 49.9999980 magnetization
augmentation part 2.0419940 magnetization
Broyden mixing:
rms(total) = 0.53887E-02 rms(broyden)= 0.53857E-02
rms(prec ) = 0.89488E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7268
4.4293 2.4298 2.4298 1.1399 1.1399 1.0636 0.8935 1.0076 1.0076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.58984752
-Hartree energ DENC = -2879.68734254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43353142
PAW double counting = 5737.04664292 -5675.59958129
entropy T*S EENTRO = 0.01749539
eigenvalues EBANDS = -562.79433177
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35858715 eV
energy without entropy = -90.37608254 energy(sigma->0) = -90.36441895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.2458325E-02 (-0.4106519E-04)
number of electron 49.9999980 magnetization
augmentation part 2.0410112 magnetization
Broyden mixing:
rms(total) = 0.40574E-02 rms(broyden)= 0.40561E-02
rms(prec ) = 0.61018E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7980
5.3313 2.6978 2.2595 1.5576 1.0655 1.0655 1.0880 1.0880 0.9133 0.9133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.58984752
-Hartree energ DENC = -2880.19908568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44518378
PAW double counting = 5741.41585274 -5679.97195089
entropy T*S EENTRO = 0.01749643
eigenvalues EBANDS = -562.29354058
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36104548 eV
energy without entropy = -90.37854191 energy(sigma->0) = -90.36687762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1376836E-02 (-0.5313712E-04)
number of electron 49.9999980 magnetization
augmentation part 2.0426323 magnetization
Broyden mixing:
rms(total) = 0.29695E-02 rms(broyden)= 0.29663E-02
rms(prec ) = 0.42523E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8967
5.9096 3.0033 2.6782 1.8363 1.0404 1.0404 1.1496 1.1496 1.2406 0.9241
0.8923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.58984752
-Hartree energ DENC = -2880.11375909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42985228
PAW double counting = 5735.43417696 -5673.98626567
entropy T*S EENTRO = 0.01749969
eigenvalues EBANDS = -562.36892520
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36242231 eV
energy without entropy = -90.37992200 energy(sigma->0) = -90.36825554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 826
total energy-change (2. order) :-0.8788398E-03 (-0.1728749E-04)
number of electron 49.9999980 magnetization
augmentation part 2.0426654 magnetization
Broyden mixing:
rms(total) = 0.16413E-02 rms(broyden)= 0.16407E-02
rms(prec ) = 0.21358E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8833
6.5411 3.1868 2.5470 2.0733 1.0311 1.0311 1.1268 1.1268 1.2351 0.9006
0.9006 0.8994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.58984752
-Hartree energ DENC = -2880.19705775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43079043
PAW double counting = 5738.01440130 -5676.56668361
entropy T*S EENTRO = 0.01747021
eigenvalues EBANDS = -562.28722046
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36330115 eV
energy without entropy = -90.38077137 energy(sigma->0) = -90.36912456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1456955E-03 (-0.3318229E-05)
number of electron 49.9999980 magnetization
augmentation part 2.0425367 magnetization
Broyden mixing:
rms(total) = 0.10010E-02 rms(broyden)= 0.10007E-02
rms(prec ) = 0.13488E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9379
6.7977 3.5656 2.4709 2.4709 1.6385 1.0196 1.0196 1.1382 1.1382 1.0699
1.0699 0.8972 0.8972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.58984752
-Hartree energ DENC = -2880.16583193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42893786
PAW double counting = 5737.75549075 -5676.30772198
entropy T*S EENTRO = 0.01746990
eigenvalues EBANDS = -562.31679016
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36344685 eV
energy without entropy = -90.38091675 energy(sigma->0) = -90.36927015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 553
total energy-change (2. order) :-0.1931388E-03 (-0.3509749E-05)
number of electron 49.9999980 magnetization
augmentation part 2.0422173 magnetization
Broyden mixing:
rms(total) = 0.38837E-03 rms(broyden)= 0.38767E-03
rms(prec ) = 0.56288E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9376
7.3511 4.0560 2.6252 2.3373 1.6837 1.0122 1.0122 1.1047 1.1047 1.0611
1.0611 0.9696 0.8737 0.8737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.58984752
-Hartree energ DENC = -2880.16331323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42920723
PAW double counting = 5738.84695016 -5677.39945384
entropy T*S EENTRO = 0.01746049
eigenvalues EBANDS = -562.31948952
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36363999 eV
energy without entropy = -90.38110048 energy(sigma->0) = -90.36946015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3066896E-04 (-0.2284876E-06)
number of electron 49.9999980 magnetization
augmentation part 2.0421888 magnetization
Broyden mixing:
rms(total) = 0.39694E-03 rms(broyden)= 0.39690E-03
rms(prec ) = 0.52801E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9678
7.5501 4.1843 2.6416 2.2013 2.2013 1.0496 1.0496 1.1922 1.1922 1.1952
1.1952 1.0245 0.9683 0.9683 0.9029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.58984752
-Hartree energ DENC = -2880.15902638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42911520
PAW double counting = 5738.87639022 -5677.42900123
entropy T*S EENTRO = 0.01746257
eigenvalues EBANDS = -562.32360974
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36367066 eV
energy without entropy = -90.38113322 energy(sigma->0) = -90.36949151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 403
total energy-change (2. order) :-0.4668425E-04 (-0.5983935E-06)
number of electron 49.9999980 magnetization
augmentation part 2.0421815 magnetization
Broyden mixing:
rms(total) = 0.24595E-03 rms(broyden)= 0.24585E-03
rms(prec ) = 0.31682E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9756
7.7513 4.6172 2.7303 2.5811 2.1952 1.5926 1.0302 1.0302 1.1294 1.1294
1.0966 1.0966 0.9454 0.9454 0.8689 0.8689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.58984752
-Hartree energ DENC = -2880.15471208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42916856
PAW double counting = 5738.41096390 -5676.96372758
entropy T*S EENTRO = 0.01746926
eigenvalues EBANDS = -562.32787812
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36371734 eV
energy without entropy = -90.38118660 energy(sigma->0) = -90.36954043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1020543E-04 (-0.2791638E-06)
number of electron 49.9999980 magnetization
augmentation part 2.0422577 magnetization
Broyden mixing:
rms(total) = 0.20272E-03 rms(broyden)= 0.20263E-03
rms(prec ) = 0.25727E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9430
7.8010 4.7459 2.7363 2.7363 2.2131 1.7779 1.0525 1.0525 1.0498 1.0498
1.0938 1.0938 0.9819 0.9819 0.9018 0.9018 0.8606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.58984752
-Hartree energ DENC = -2880.14289647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42850429
PAW double counting = 5738.06383585 -5676.61646724
entropy T*S EENTRO = 0.01746723
eigenvalues EBANDS = -562.33916993
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36372755 eV
energy without entropy = -90.38119478 energy(sigma->0) = -90.36954996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2294358E-05 (-0.8710950E-07)
number of electron 49.9999980 magnetization
augmentation part 2.0422577 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.58984752
-Hartree energ DENC = -2880.14181348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42842280
PAW double counting = 5738.01292743 -5676.56553790
entropy T*S EENTRO = 0.01746413
eigenvalues EBANDS = -562.34019155
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36372984 eV
energy without entropy = -90.38119397 energy(sigma->0) = -90.36955122
--------------------------------------------------------------------------------------------------------
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 -79.6362 2 -79.6353 3 -79.6858 4 -79.6808 5 -93.1054
6 -93.0730 7 -93.0042 8 -92.7049 9 -39.6728 10 -39.6408
11 -39.6242 12 -39.5901 13 -39.5676 14 -39.6746 15 -39.5858
16 -39.6189 17 -39.7429 18 -43.9440
E-fermi : -5.7431 XC(G=0): -2.6456 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2322 2.00000
2 -23.9944 2.00000
3 -23.6496 2.00000
4 -23.3230 2.00000
5 -14.0481 2.00000
6 -13.4281 2.00000
7 -12.5588 2.00000
8 -11.5434 2.00000
9 -10.4944 2.00000
10 -9.8576 2.00000
11 -9.4406 2.00000
12 -9.3365 2.00000
13 -8.9418 2.00000
14 -8.5963 2.00000
15 -8.4994 2.00000
16 -8.1969 2.00000
17 -7.8276 2.00000
18 -7.5886 2.00000
19 -7.1123 2.00000
20 -6.9119 2.00000
21 -6.8242 2.00000
22 -6.4270 2.00001
23 -6.2916 2.00073
24 -6.1313 2.01927
25 -5.9035 1.98095
26 -0.0235 0.00000
27 0.0775 0.00000
28 0.5925 0.00000
29 0.6352 0.00000
30 0.7187 0.00000
31 1.1882 0.00000
32 1.3647 0.00000
33 1.5295 0.00000
34 1.5833 0.00000
35 1.7836 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2327 2.00000
2 -23.9949 2.00000
3 -23.6500 2.00000
4 -23.3236 2.00000
5 -14.0483 2.00000
6 -13.4284 2.00000
7 -12.5593 2.00000
8 -11.5439 2.00000
9 -10.4939 2.00000
10 -9.8579 2.00000
11 -9.4421 2.00000
12 -9.3375 2.00000
13 -8.9418 2.00000
14 -8.5967 2.00000
15 -8.4990 2.00000
16 -8.1970 2.00000
17 -7.8286 2.00000
18 -7.5890 2.00000
19 -7.1146 2.00000
20 -6.9132 2.00000
21 -6.8254 2.00000
22 -6.4285 2.00001
23 -6.2931 2.00071
24 -6.1265 2.02071
25 -5.9080 1.99196
26 0.0374 0.00000
27 0.1634 0.00000
28 0.5278 0.00000
29 0.6964 0.00000
30 0.7628 0.00000
31 0.9568 0.00000
32 1.3051 0.00000
33 1.4698 0.00000
34 1.6388 0.00000
35 1.7474 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2327 2.00000
2 -23.9949 2.00000
3 -23.6499 2.00000
4 -23.3236 2.00000
5 -14.0476 2.00000
6 -13.4281 2.00000
7 -12.5613 2.00000
8 -11.5441 2.00000
9 -10.4911 2.00000
10 -9.8572 2.00000
11 -9.4403 2.00000
12 -9.3415 2.00000
13 -8.9413 2.00000
14 -8.5963 2.00000
15 -8.5036 2.00000
16 -8.1984 2.00000
17 -7.8301 2.00000
18 -7.5879 2.00000
19 -7.1130 2.00000
20 -6.9103 2.00000
21 -6.8212 2.00000
22 -6.4326 2.00001
23 -6.2908 2.00075
24 -6.1317 2.01916
25 -5.8978 1.96566
26 -0.0337 0.00000
27 0.1172 0.00000
28 0.5135 0.00000
29 0.6433 0.00000
30 0.9851 0.00000
31 1.0028 0.00000
32 1.1187 0.00000
33 1.5430 0.00000
34 1.5926 0.00000
35 1.6778 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2328 2.00000
2 -23.9949 2.00000
3 -23.6499 2.00000
4 -23.3235 2.00000
5 -14.0484 2.00000
6 -13.4282 2.00000
7 -12.5593 2.00000
8 -11.5441 2.00000
9 -10.4943 2.00000
10 -9.8584 2.00000
11 -9.4420 2.00000
12 -9.3363 2.00000
13 -8.9420 2.00000
14 -8.5962 2.00000
15 -8.4997 2.00000
16 -8.1972 2.00000
17 -7.8288 2.00000
18 -7.5895 2.00000
19 -7.1148 2.00000
20 -6.9097 2.00000
21 -6.8253 2.00000
22 -6.4286 2.00001
23 -6.2925 2.00072
24 -6.1320 2.01907
25 -5.9048 1.98418
26 0.0475 0.00000
27 0.1504 0.00000
28 0.5116 0.00000
29 0.6888 0.00000
30 0.7163 0.00000
31 1.0624 0.00000
32 1.2521 0.00000
33 1.4901 0.00000
34 1.6231 0.00000
35 1.6957 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2326 2.00000
2 -23.9949 2.00000
3 -23.6500 2.00000
4 -23.3235 2.00000
5 -14.0476 2.00000
6 -13.4281 2.00000
7 -12.5614 2.00000
8 -11.5439 2.00000
9 -10.4902 2.00000
10 -9.8571 2.00000
11 -9.4414 2.00000
12 -9.3421 2.00000
13 -8.9407 2.00000
14 -8.5962 2.00000
15 -8.5028 2.00000
16 -8.1979 2.00000
17 -7.8305 2.00000
18 -7.5876 2.00000
19 -7.1141 2.00000
20 -6.9114 2.00000
21 -6.8215 2.00000
22 -6.4332 2.00001
23 -6.2918 2.00073
24 -6.1259 2.02092
25 -5.9017 1.97648
26 0.0023 0.00000
27 0.1886 0.00000
28 0.5780 0.00000
29 0.6731 0.00000
30 0.8373 0.00000
31 1.0742 0.00000
32 1.1889 0.00000
33 1.3358 0.00000
34 1.5280 0.00000
35 1.6087 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2325 2.00000
2 -23.9949 2.00000
3 -23.6499 2.00000
4 -23.3237 2.00000
5 -14.0477 2.00000
6 -13.4279 2.00000
7 -12.5614 2.00000
8 -11.5443 2.00000
9 -10.4906 2.00000
10 -9.8577 2.00000
11 -9.4413 2.00000
12 -9.3409 2.00000
13 -8.9408 2.00000
14 -8.5957 2.00000
15 -8.5036 2.00000
16 -8.1982 2.00000
17 -7.8306 2.00000
18 -7.5880 2.00000
19 -7.1143 2.00000
20 -6.9078 2.00000
21 -6.8213 2.00000
22 -6.4335 2.00001
23 -6.2912 2.00074
24 -6.1315 2.01922
25 -5.8979 1.96617
26 0.0300 0.00000
27 0.1700 0.00000
28 0.4876 0.00000
29 0.6912 0.00000
30 0.8309 0.00000
31 1.0427 0.00000
32 1.2018 0.00000
33 1.4189 0.00000
34 1.5320 0.00000
35 1.6975 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2327 2.00000
2 -23.9948 2.00000
3 -23.6499 2.00000
4 -23.3236 2.00000
5 -14.0483 2.00000
6 -13.4283 2.00000
7 -12.5594 2.00000
8 -11.5440 2.00000
9 -10.4934 2.00000
10 -9.8582 2.00000
11 -9.4430 2.00000
12 -9.3369 2.00000
13 -8.9414 2.00000
14 -8.5961 2.00000
15 -8.4988 2.00000
16 -8.1968 2.00000
17 -7.8294 2.00000
18 -7.5893 2.00000
19 -7.1164 2.00000
20 -6.9106 2.00000
21 -6.8255 2.00000
22 -6.4294 2.00001
23 -6.2933 2.00070
24 -6.1263 2.02080
25 -5.9084 1.99294
26 0.0637 0.00000
27 0.2392 0.00000
28 0.5862 0.00000
29 0.6642 0.00000
30 0.8373 0.00000
31 0.9724 0.00000
32 1.2208 0.00000
33 1.3396 0.00000
34 1.4797 0.00000
35 1.6776 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2324 2.00000
2 -23.9944 2.00000
3 -23.6495 2.00000
4 -23.3232 2.00000
5 -14.0475 2.00000
6 -13.4278 2.00000
7 -12.5612 2.00000
8 -11.5437 2.00000
9 -10.4895 2.00000
10 -9.8572 2.00000
11 -9.4420 2.00000
12 -9.3412 2.00000
13 -8.9399 2.00000
14 -8.5951 2.00000
15 -8.5023 2.00000
16 -8.1974 2.00000
17 -7.8308 2.00000
18 -7.5872 2.00000
19 -7.1154 2.00000
20 -6.9084 2.00000
21 -6.8208 2.00000
22 -6.4338 2.00001
23 -6.2915 2.00074
24 -6.1253 2.02111
25 -5.9014 1.97548
26 0.0533 0.00000
27 0.2313 0.00000
28 0.5782 0.00000
29 0.6124 0.00000
30 0.9365 0.00000
31 1.1293 0.00000
32 1.1864 0.00000
33 1.3375 0.00000
34 1.4971 0.00000
35 1.6491 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
13.670 -16.749 -0.047 -0.021 0.006 0.060 0.026 -0.008
-16.749 20.551 0.060 0.026 -0.008 -0.076 -0.033 0.010
-0.047 0.060 -10.243 0.012 -0.037 12.651 -0.016 0.049
-0.021 0.026 0.012 -10.242 0.061 -0.016 12.651 -0.082
0.006 -0.008 -0.037 0.061 -10.331 0.049 -0.082 12.770
0.060 -0.076 12.651 -0.016 0.049 -15.545 0.022 -0.066
0.026 -0.033 -0.016 12.651 -0.082 0.022 -15.545 0.110
-0.008 0.010 0.049 -0.082 12.770 -0.066 0.110 -15.705
total augmentation occupancy for first ion, spin component: 1
3.006 0.570 0.165 0.072 -0.022 0.067 0.029 -0.009
0.570 0.140 0.154 0.067 -0.020 0.031 0.013 -0.004
0.165 0.154 2.274 -0.024 0.073 0.285 -0.017 0.051
0.072 0.067 -0.024 2.287 -0.121 -0.017 0.287 -0.084
-0.022 -0.020 0.073 -0.121 2.448 0.051 -0.084 0.406
0.067 0.031 0.285 -0.017 0.051 0.040 -0.005 0.014
0.029 0.013 -0.017 0.287 -0.084 -0.005 0.042 -0.023
-0.009 -0.004 0.051 -0.084 0.406 0.014 -0.023 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -30.57248 1071.42059 -131.26039 -52.69334 -44.46979 -589.65255
Hartree 732.34673 1462.53134 685.27798 -58.63568 -31.63451 -434.94701
E(xc) -204.33940 -203.39102 -204.45696 0.10745 0.01897 -0.25885
Local -1287.63539 -3078.44982 -1149.68982 120.17027 77.43355 1016.47524
n-local 17.20890 16.64642 15.91661 0.39675 -0.44100 -0.25974
augment 7.55085 5.99728 8.21419 -0.66102 -0.04437 0.23372
Kinetic 754.93335 714.68184 765.88938 -8.76786 -1.18882 7.94403
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9743928 -3.0303191 -2.5759563 -0.0834337 -0.3259636 -0.4651608
in kB -4.7655046 -4.8551086 -4.1271389 -0.1336756 -0.5222515 -0.7452701
external PRESSURE = -4.5825840 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
-----------------------------------------------------------------------------------------------
-.376E+02 0.189E+03 0.610E+02 0.402E+02 -.209E+03 -.695E+02 -.255E+01 0.194E+02 0.848E+01 0.467E-05 -.622E-04 0.326E-03
-.507E+02 -.426E+02 0.135E+03 0.423E+02 0.387E+02 -.148E+03 0.839E+01 0.399E+01 0.126E+02 0.490E-03 0.262E-03 0.274E-03
0.197E+02 0.535E+02 -.140E+03 -.720E+01 -.554E+02 0.149E+03 -.124E+02 0.196E+01 -.933E+01 -.444E-03 -.281E-03 -.169E-04
0.103E+03 -.143E+03 0.425E+02 -.125E+03 0.136E+03 -.718E+02 0.223E+02 0.761E+01 0.293E+02 -.265E-03 0.284E-03 0.238E-03
0.114E+03 0.135E+03 -.585E+01 -.117E+03 -.138E+03 0.557E+01 0.278E+01 0.211E+01 0.286E+00 -.462E-03 -.495E-03 0.924E-04
-.165E+03 0.629E+02 0.256E+02 0.169E+03 -.635E+02 -.251E+02 -.358E+01 0.549E+00 -.443E+00 0.641E-03 -.406E-03 0.175E-03
0.833E+02 -.381E+02 -.149E+03 -.852E+02 0.398E+02 0.152E+03 0.181E+01 -.169E+01 -.264E+01 -.283E-03 0.630E-03 0.476E-04
-.307E+02 -.144E+03 0.467E+02 0.303E+02 0.148E+03 -.470E+02 0.327E+00 -.365E+01 0.302E+00 -.197E-04 0.817E-03 0.642E-04
0.110E+02 0.424E+02 -.266E+02 -.111E+02 -.450E+02 0.284E+02 0.133E+00 0.259E+01 -.183E+01 -.498E-04 -.421E-04 -.476E-05
0.448E+02 0.140E+02 0.278E+02 -.473E+02 -.138E+02 -.298E+02 0.247E+01 -.152E+00 0.198E+01 -.136E-04 -.450E-04 0.713E-04
-.332E+02 0.256E+02 0.347E+02 0.347E+02 -.271E+02 -.370E+02 -.152E+01 0.152E+01 0.236E+01 0.483E-04 -.577E-04 0.503E-05
-.430E+02 0.162E+01 -.307E+02 0.449E+02 -.115E+01 0.332E+02 -.183E+01 -.476E+00 -.250E+01 0.526E-04 -.279E-04 0.135E-04
0.487E+02 0.924E+00 -.205E+02 -.519E+02 -.138E+01 0.211E+02 0.314E+01 0.436E+00 -.474E+00 -.187E-05 0.173E-04 0.192E-04
-.118E+02 -.154E+02 -.468E+02 0.133E+02 0.162E+02 0.493E+02 -.153E+01 -.830E+00 -.261E+01 -.272E-04 0.446E-04 0.217E-04
0.282E+02 -.256E+02 0.242E+02 -.312E+02 0.264E+02 -.246E+02 0.303E+01 -.793E+00 0.455E+00 0.585E-04 0.748E-04 0.282E-04
-.246E+02 -.254E+02 0.308E+02 0.264E+02 0.266E+02 -.331E+02 -.180E+01 -.123E+01 0.224E+01 -.230E-04 0.656E-04 0.200E-04
-.249E+02 -.287E+02 -.244E+02 0.258E+02 0.298E+02 0.271E+02 -.996E+00 -.104E+01 -.266E+01 -.353E-04 0.560E-04 -.325E-04
-.444E+02 -.866E+02 -.186E+02 0.490E+02 0.926E+02 0.197E+02 -.483E+01 -.637E+01 -.115E+01 -.161E-03 -.142E-03 -.150E-04
-----------------------------------------------------------------------------------------------
-.133E+02 -.240E+02 -.344E+02 -.213E-13 -.284E-13 -.462E-13 0.133E+02 0.240E+02 0.344E+02 -.491E-03 0.694E-03 0.133E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68175 2.36647 4.76728 0.047762 0.044959 -0.016339
5.41813 4.75120 3.74689 0.017392 0.032577 -0.029789
3.30449 3.75354 6.62578 0.091044 0.010692 0.031838
2.80063 6.34516 5.99406 0.214234 0.438529 0.051641
3.29680 2.43847 5.64715 -0.016111 -0.024392 0.001295
5.95212 3.31253 4.31425 -0.032933 -0.027330 0.028486
2.66403 5.17168 7.14563 -0.068329 -0.050068 0.129536
5.30165 6.39370 3.79752 -0.063323 -0.031761 -0.062010
3.23513 1.22255 6.49975 0.016167 -0.031939 0.001571
2.13585 2.50987 4.72049 -0.029611 -0.005859 -0.039946
6.66172 2.60223 3.21658 -0.024529 0.005147 0.046932
6.82712 3.54256 5.50065 0.019478 0.002386 -0.029995
1.21317 4.96206 7.36957 -0.063970 -0.016439 0.051434
3.39531 5.57590 8.38146 -0.021721 -0.021844 -0.021452
3.88293 6.78720 3.56905 0.089261 0.024540 -0.040044
6.16260 6.97668 2.73313 0.067389 0.018881 -0.045724
5.77115 6.90993 5.12301 -0.030071 0.002273 0.005596
3.39627 7.10343 6.15833 -0.212129 -0.370353 -0.063029
-----------------------------------------------------------------------------------
total drift: -0.004423 -0.018652 0.004863
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3637298414 eV
energy without entropy= -90.3811939722 energy(sigma->0) = -90.36955122
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.238 2.970 0.005 4.213
2 1.232 2.980 0.005 4.216
3 1.234 2.981 0.004 4.219
4 1.245 2.945 0.010 4.200
5 0.671 0.959 0.309 1.939
6 0.671 0.956 0.307 1.934
7 0.674 0.965 0.304 1.943
8 0.687 0.977 0.204 1.868
9 0.153 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 0.152
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.152
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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): 158.670
User time (sec): 157.734
System time (sec): 0.936
Elapsed time (sec): 158.815
Maximum memory used (kb): 895556.
Average memory used (kb): N/A
Minor page faults: 178492
Major page faults: 0
Voluntary context switches: 2795