./iterations/neb0_image01_iter21_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 2024.09.29 21:26:33
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 0.243 0.471- 6 1.64 5 1.65
2 0.557 0.476 0.367- 8 1.65 6 1.65
3 0.332 0.379 0.659- 7 1.64 5 1.65
4 0.270 0.644 0.626- 18 1.00 7 1.64
5 0.328 0.250 0.557- 9 1.49 10 1.49 3 1.65 1 1.65
6 0.601 0.331 0.431- 11 1.49 12 1.50 1 1.64 2 1.65
7 0.267 0.514 0.726- 13 1.49 14 1.50 4 1.64 3 1.64
8 0.529 0.638 0.372- 16 1.48 17 1.49 15 1.51 2 1.65
9 0.317 0.126 0.639- 5 1.49
10 0.214 0.263 0.462- 5 1.49
11 0.674 0.250 0.330- 6 1.49
12 0.685 0.350 0.554- 6 1.50
13 0.122 0.490 0.747- 7 1.49
14 0.342 0.533 0.855- 7 1.50
15 0.387 0.681 0.339- 8 1.51
16 0.614 0.705 0.271- 8 1.48
17 0.559 0.689 0.509- 8 1.49
18 0.343 0.712 0.616- 4 1.00
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)
0.468105650 0.242668440 0.471459340
0.556523500 0.475964430 0.366844900
0.332365740 0.379275360 0.659055990
0.270046960 0.644010560 0.626226760
0.327832810 0.249934710 0.557332390
0.600954560 0.330871060 0.431210010
0.267411730 0.514413820 0.726016190
0.528829740 0.638331250 0.371966960
0.317244720 0.125521340 0.638799040
0.213698020 0.262782870 0.461994930
0.674414370 0.249637780 0.329920070
0.684940590 0.350025560 0.553820770
0.122261070 0.489779320 0.746638720
0.341822280 0.533228150 0.855153530
0.387495160 0.681268670 0.339377090
0.613635400 0.704509190 0.270794740
0.559461040 0.688528750 0.508686200
0.343042790 0.711766680 0.615760360
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)
0.46810565 0.24266844 0.47145934
0.55652350 0.47596443 0.36684490
0.33236574 0.37927536 0.65905599
0.27004696 0.64401056 0.62622676
0.32783281 0.24993471 0.55733239
0.60095456 0.33087106 0.43121001
0.26741173 0.51441382 0.72601619
0.52882974 0.63833125 0.37196696
0.31724472 0.12552134 0.63879904
0.21369802 0.26278287 0.46199493
0.67441437 0.24963778 0.32992007
0.68494059 0.35002556 0.55382077
0.12226107 0.48977932 0.74663872
0.34182228 0.53322815 0.85515353
0.38749516 0.68126867 0.33937709
0.61363540 0.70450919 0.27079474
0.55946104 0.68852875 0.50868620
0.34304279 0.71176668 0.61576036
position of ions in cartesian coordinates (Angst):
4.68105650 2.42668440 4.71459340
5.56523500 4.75964430 3.66844900
3.32365740 3.79275360 6.59055990
2.70046960 6.44010560 6.26226760
3.27832810 2.49934710 5.57332390
6.00954560 3.30871060 4.31210010
2.67411730 5.14413820 7.26016190
5.28829740 6.38331250 3.71966960
3.17244720 1.25521340 6.38799040
2.13698020 2.62782870 4.61994930
6.74414370 2.49637780 3.29920070
6.84940590 3.50025560 5.53820770
1.22261070 4.89779320 7.46638720
3.41822280 5.33228150 8.55153530
3.87495160 6.81268670 3.39377090
6.13635400 7.04509190 2.70794740
5.59461040 6.88528750 5.08686200
3.43042790 7.11766680 6.15760360
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 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) : 0.3649074E+03 (-0.1428703E+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 = 857.84125848
-Hartree energ DENC = -2654.54853491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.74794259
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00089558
eigenvalues EBANDS = -270.85895677
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.90742296 eV
energy without entropy = 364.90652739 energy(sigma->0) = 364.90712444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 847
total energy-change (2. order) :-0.3623267E+03 (-0.3502238E+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 = 857.84125848
-Hartree energ DENC = -2654.54853491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.74794259
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00269985
eigenvalues EBANDS = -633.18744689
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.58073712 eV
energy without entropy = 2.57803727 energy(sigma->0) = 2.57983717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.9823766E+02 (-0.9790729E+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 = 857.84125848
-Hartree energ DENC = -2654.54853491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.74794259
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02446398
eigenvalues EBANDS = -731.44687556
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.65692743 eV
energy without entropy = -95.68139141 energy(sigma->0) = -95.66508209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4389270E+01 (-0.4379298E+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 = 857.84125848
-Hartree energ DENC = -2654.54853491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.74794259
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03532228
eigenvalues EBANDS = -735.84700360
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.04619717 eV
energy without entropy = -100.08151945 energy(sigma->0) = -100.05797126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8785628E-01 (-0.8780651E-01)
number of electron 50.0000032 magnetization
augmentation part 2.6706781 magnetization
Broyden mixing:
rms(total) = 0.22129E+01 rms(broyden)= 0.22119E+01
rms(prec ) = 0.27228E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.84125848
-Hartree energ DENC = -2654.54853491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.74794259
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03485718
eigenvalues EBANDS = -735.93439478
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.13405345 eV
energy without entropy = -100.16891063 energy(sigma->0) = -100.14567251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8575330E+01 (-0.3098729E+01)
number of electron 50.0000027 magnetization
augmentation part 2.1081016 magnetization
Broyden mixing:
rms(total) = 0.11602E+01 rms(broyden)= 0.11598E+01
rms(prec ) = 0.12932E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1646
1.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.84125848
-Hartree energ DENC = -2756.95165720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.47688904
PAW double counting = 3095.90488739 -3034.31190348
entropy T*S EENTRO = 0.02177476
eigenvalues EBANDS = -630.17512360
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.55872343 eV
energy without entropy = -91.58049818 energy(sigma->0) = -91.56598168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8052780E+00 (-0.1814723E+00)
number of electron 50.0000027 magnetization
augmentation part 2.0221457 magnetization
Broyden mixing:
rms(total) = 0.48204E+00 rms(broyden)= 0.48198E+00
rms(prec ) = 0.58837E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2615
1.1393 1.3837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.84125848
-Hartree energ DENC = -2782.45527470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.52444954
PAW double counting = 4695.10320693 -4633.62089998
entropy T*S EENTRO = 0.02106694
eigenvalues EBANDS = -605.80240387
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75344547 eV
energy without entropy = -90.77451240 energy(sigma->0) = -90.76046778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3788509E+00 (-0.5691992E-01)
number of electron 50.0000027 magnetization
augmentation part 2.0451090 magnetization
Broyden mixing:
rms(total) = 0.16731E+00 rms(broyden)= 0.16729E+00
rms(prec ) = 0.22748E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4674
2.2028 1.0996 1.0996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.84125848
-Hartree energ DENC = -2797.24710264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.75656325
PAW double counting = 5400.70756846 -5339.22572888
entropy T*S EENTRO = 0.02051086
eigenvalues EBANDS = -591.86281529
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37459456 eV
energy without entropy = -90.39510543 energy(sigma->0) = -90.38143152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8343837E-01 (-0.1383182E-01)
number of electron 50.0000026 magnetization
augmentation part 2.0482438 magnetization
Broyden mixing:
rms(total) = 0.43704E-01 rms(broyden)= 0.43680E-01
rms(prec ) = 0.85452E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4901
2.3454 1.1110 1.1110 1.3928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.84125848
-Hartree energ DENC = -2813.12378985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.78111548
PAW double counting = 5703.43673172 -5642.01034239
entropy T*S EENTRO = 0.02035741
eigenvalues EBANDS = -576.87163824
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29115619 eV
energy without entropy = -90.31151361 energy(sigma->0) = -90.29794200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.5694092E-02 (-0.4099834E-02)
number of electron 50.0000026 magnetization
augmentation part 2.0379090 magnetization
Broyden mixing:
rms(total) = 0.30706E-01 rms(broyden)= 0.30692E-01
rms(prec ) = 0.53707E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5106
2.2341 2.2341 1.1000 1.1000 0.8848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.84125848
-Hartree energ DENC = -2821.25413426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.12521493
PAW double counting = 5737.87202483 -5676.45876668
entropy T*S EENTRO = 0.02050340
eigenvalues EBANDS = -569.06671399
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28546210 eV
energy without entropy = -90.30596550 energy(sigma->0) = -90.29229657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3580822E-02 (-0.6216254E-03)
number of electron 50.0000026 magnetization
augmentation part 2.0389627 magnetization
Broyden mixing:
rms(total) = 0.16610E-01 rms(broyden)= 0.16608E-01
rms(prec ) = 0.34972E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5175
2.6344 1.9996 1.0526 1.0526 1.1831 1.1831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.84125848
-Hartree energ DENC = -2822.78601117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.11251417
PAW double counting = 5694.97098987 -5633.53046102
entropy T*S EENTRO = 0.02041079
eigenvalues EBANDS = -567.55289523
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28904292 eV
energy without entropy = -90.30945371 energy(sigma->0) = -90.29584652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3293231E-02 (-0.6665422E-03)
number of electron 50.0000026 magnetization
augmentation part 2.0435427 magnetization
Broyden mixing:
rms(total) = 0.11839E-01 rms(broyden)= 0.11827E-01
rms(prec ) = 0.22870E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5226
2.6229 2.6229 0.9556 1.1299 1.1299 1.0983 1.0983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.84125848
-Hartree energ DENC = -2824.97204224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.16960618
PAW double counting = 5687.20600907 -5625.75111736
entropy T*S EENTRO = 0.02016282
eigenvalues EBANDS = -565.44136431
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29233615 eV
energy without entropy = -90.31249897 energy(sigma->0) = -90.29905709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.3094919E-02 (-0.1094313E-03)
number of electron 50.0000026 magnetization
augmentation part 2.0432738 magnetization
Broyden mixing:
rms(total) = 0.76903E-02 rms(broyden)= 0.76899E-02
rms(prec ) = 0.14745E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6616
3.4822 2.3971 2.0979 0.9338 1.0880 1.0880 1.1029 1.1029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.84125848
-Hartree energ DENC = -2826.01084877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15897265
PAW double counting = 5666.05080739 -5604.59151358
entropy T*S EENTRO = 0.02022527
eigenvalues EBANDS = -564.39948370
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29543107 eV
energy without entropy = -90.31565634 energy(sigma->0) = -90.30217283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2821651E-02 (-0.1565965E-03)
number of electron 50.0000026 magnetization
augmentation part 2.0415233 magnetization
Broyden mixing:
rms(total) = 0.52903E-02 rms(broyden)= 0.52862E-02
rms(prec ) = 0.89579E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7375
4.4238 2.6525 2.2142 1.1432 1.1432 1.0665 0.9293 1.0324 1.0324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.84125848
-Hartree energ DENC = -2827.46478637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19663434
PAW double counting = 5678.55051268 -5617.09236392
entropy T*S EENTRO = 0.02022459
eigenvalues EBANDS = -562.98488371
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29825272 eV
energy without entropy = -90.31847731 energy(sigma->0) = -90.30499425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 805
total energy-change (2. order) :-0.2335216E-02 (-0.4328375E-04)
number of electron 50.0000026 magnetization
augmentation part 2.0409115 magnetization
Broyden mixing:
rms(total) = 0.32003E-02 rms(broyden)= 0.31985E-02
rms(prec ) = 0.51580E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7591
5.1909 2.7074 2.2647 1.0639 1.0639 1.4023 1.0888 1.0888 0.9055 0.8150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.84125848
-Hartree energ DENC = -2827.85265310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19926318
PAW double counting = 5679.27437194 -5617.81783078
entropy T*S EENTRO = 0.02010261
eigenvalues EBANDS = -562.60025147
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30058794 eV
energy without entropy = -90.32069055 energy(sigma->0) = -90.30728881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1045554E-02 (-0.2887133E-04)
number of electron 50.0000026 magnetization
augmentation part 2.0418420 magnetization
Broyden mixing:
rms(total) = 0.28895E-02 rms(broyden)= 0.28876E-02
rms(prec ) = 0.42104E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8510
5.9619 3.0091 2.5126 1.7726 1.0347 1.0347 0.9073 1.0969 1.0969 0.9671
0.9671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.84125848
-Hartree energ DENC = -2827.91688528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19502558
PAW double counting = 5677.74230010 -5616.28323457
entropy T*S EENTRO = 0.02007308
eigenvalues EBANDS = -562.53532208
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30163349 eV
energy without entropy = -90.32170657 energy(sigma->0) = -90.30832452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.9172083E-03 (-0.1380372E-04)
number of electron 50.0000026 magnetization
augmentation part 2.0423109 magnetization
Broyden mixing:
rms(total) = 0.19187E-02 rms(broyden)= 0.19181E-02
rms(prec ) = 0.25773E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8504
6.4626 3.0880 2.5132 2.0380 1.0075 1.0075 1.0966 1.0966 1.0595 0.8955
0.9698 0.9698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.84125848
-Hartree energ DENC = -2827.97578938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19268744
PAW double counting = 5678.40313824 -5616.94304293
entropy T*S EENTRO = 0.02009157
eigenvalues EBANDS = -562.47604533
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30255070 eV
energy without entropy = -90.32264228 energy(sigma->0) = -90.30924789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2465596E-03 (-0.8826982E-05)
number of electron 50.0000026 magnetization
augmentation part 2.0420831 magnetization
Broyden mixing:
rms(total) = 0.13111E-02 rms(broyden)= 0.13098E-02
rms(prec ) = 0.17194E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9004
6.6737 3.5206 2.5235 2.3442 1.5465 0.9883 0.9883 1.0895 1.0895 1.0683
1.0683 0.9021 0.9021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.84125848
-Hartree energ DENC = -2827.95292451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19091783
PAW double counting = 5678.74386811 -5617.28365351
entropy T*S EENTRO = 0.02010284
eigenvalues EBANDS = -562.49751771
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30279726 eV
energy without entropy = -90.32290010 energy(sigma->0) = -90.30949821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 503
total energy-change (2. order) :-0.1707337E-03 (-0.2625335E-05)
number of electron 50.0000026 magnetization
augmentation part 2.0418612 magnetization
Broyden mixing:
rms(total) = 0.61004E-03 rms(broyden)= 0.60969E-03
rms(prec ) = 0.80248E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8954
7.0865 3.8351 2.6341 2.3977 1.7071 0.9942 0.9942 1.1097 1.1097 1.0355
1.0355 0.9174 0.8394 0.8394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.84125848
-Hartree energ DENC = -2827.94889746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19116345
PAW double counting = 5679.38864691 -5617.92874114
entropy T*S EENTRO = 0.02007764
eigenvalues EBANDS = -562.50162706
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30296800 eV
energy without entropy = -90.32304563 energy(sigma->0) = -90.30966054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3916956E-04 (-0.8888963E-06)
number of electron 50.0000026 magnetization
augmentation part 2.0417911 magnetization
Broyden mixing:
rms(total) = 0.41543E-03 rms(broyden)= 0.41522E-03
rms(prec ) = 0.54185E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9101
7.4690 4.1576 2.6703 2.3273 1.6891 1.0166 1.0166 1.1052 1.1052 1.1014
1.1014 1.0423 0.9812 0.9812 0.8866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.84125848
-Hartree energ DENC = -2827.95234099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19165078
PAW double counting = 5679.63828405 -5618.17861410
entropy T*S EENTRO = 0.02007412
eigenvalues EBANDS = -562.49847069
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30300716 eV
energy without entropy = -90.32308128 energy(sigma->0) = -90.30969854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.2958921E-04 (-0.2833041E-06)
number of electron 50.0000026 magnetization
augmentation part 2.0417872 magnetization
Broyden mixing:
rms(total) = 0.31783E-03 rms(broyden)= 0.31778E-03
rms(prec ) = 0.40965E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9359
7.6798 4.5085 2.7537 2.4436 1.9785 1.0105 1.0105 1.1501 1.1501 1.3357
1.0992 1.0992 0.9486 0.9486 0.9287 0.9287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.84125848
-Hartree energ DENC = -2827.95112842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19166694
PAW double counting = 5679.42653861 -5617.96713258
entropy T*S EENTRO = 0.02008156
eigenvalues EBANDS = -562.49947253
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30303675 eV
energy without entropy = -90.32311831 energy(sigma->0) = -90.30973061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.2331029E-04 (-0.3733905E-06)
number of electron 50.0000026 magnetization
augmentation part 2.0418027 magnetization
Broyden mixing:
rms(total) = 0.31670E-03 rms(broyden)= 0.31665E-03
rms(prec ) = 0.40159E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8930
7.6987 4.5846 2.7595 2.4975 1.9497 1.1554 1.1554 1.0360 1.0360 1.3735
1.1104 1.1104 1.0369 1.0369 0.9400 0.9400 0.7609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.84125848
-Hartree energ DENC = -2827.94428218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19137914
PAW double counting = 5679.04907316 -5617.58975320
entropy T*S EENTRO = 0.02008381
eigenvalues EBANDS = -562.50597047
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30306006 eV
energy without entropy = -90.32314387 energy(sigma->0) = -90.30975467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3479232E-05 (-0.1606282E-06)
number of electron 50.0000026 magnetization
augmentation part 2.0418027 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 857.84125848
-Hartree energ DENC = -2827.93904410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19109827
PAW double counting = 5678.86304801 -5617.40357910
entropy T*S EENTRO = 0.02007500
eigenvalues EBANDS = -562.51107129
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30306354 eV
energy without entropy = -90.32313854 energy(sigma->0) = -90.30975521
--------------------------------------------------------------------------------------------------------
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 -79.6341 2 -79.7628 3 -79.6300 4 -79.6954 5 -93.1506
6 -93.1497 7 -92.9478 8 -92.8572 9 -39.7032 10 -39.6840
11 -39.6052 12 -39.5855 13 -39.4362 14 -39.5282 15 -39.6450
16 -39.7652 17 -39.9138 18 -43.6901
E-fermi : -5.7714 XC(G=0): -2.6577 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1499 2.00000
2 -23.9504 2.00000
3 -23.6344 2.00000
4 -23.3002 2.00000
5 -14.0823 2.00000
6 -13.4868 2.00000
7 -12.6811 2.00000
8 -11.6185 2.00000
9 -10.5671 2.00000
10 -9.7706 2.00000
11 -9.4183 2.00000
12 -9.2386 2.00000
13 -8.9882 2.00000
14 -8.5569 2.00000
15 -8.4396 2.00000
16 -8.1794 2.00000
17 -7.8926 2.00000
18 -7.6227 2.00000
19 -7.1046 2.00000
20 -6.9127 2.00000
21 -6.7501 2.00000
22 -6.5236 2.00000
23 -6.3239 2.00066
24 -6.1243 2.03167
25 -5.9263 1.96644
26 -0.0978 0.00000
27 0.0221 0.00000
28 0.5126 0.00000
29 0.6228 0.00000
30 0.7272 0.00000
31 1.1700 0.00000
32 1.3161 0.00000
33 1.5232 0.00000
34 1.6277 0.00000
35 1.7372 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1503 2.00000
2 -23.9510 2.00000
3 -23.6348 2.00000
4 -23.3007 2.00000
5 -14.0826 2.00000
6 -13.4870 2.00000
7 -12.6816 2.00000
8 -11.6190 2.00000
9 -10.5668 2.00000
10 -9.7701 2.00000
11 -9.4208 2.00000
12 -9.2392 2.00000
13 -8.9882 2.00000
14 -8.5574 2.00000
15 -8.4391 2.00000
16 -8.1795 2.00000
17 -7.8940 2.00000
18 -7.6233 2.00000
19 -7.1068 2.00000
20 -6.9143 2.00000
21 -6.7509 2.00000
22 -6.5250 2.00000
23 -6.3256 2.00063
24 -6.1192 2.03379
25 -5.9314 1.98010
26 -0.0774 0.00000
27 0.1207 0.00000
28 0.5636 0.00000
29 0.6596 0.00000
30 0.7722 0.00000
31 0.9410 0.00000
32 1.2787 0.00000
33 1.4375 0.00000
34 1.6229 0.00000
35 1.6941 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1504 2.00000
2 -23.9510 2.00000
3 -23.6348 2.00000
4 -23.3006 2.00000
5 -14.0820 2.00000
6 -13.4867 2.00000
7 -12.6835 2.00000
8 -11.6192 2.00000
9 -10.5643 2.00000
10 -9.7705 2.00000
11 -9.4187 2.00000
12 -9.2408 2.00000
13 -8.9879 2.00000
14 -8.5567 2.00000
15 -8.4447 2.00000
16 -8.1807 2.00000
17 -7.8961 2.00000
18 -7.6224 2.00000
19 -7.1042 2.00000
20 -6.9141 2.00000
21 -6.7475 2.00000
22 -6.5272 2.00000
23 -6.3213 2.00071
24 -6.1247 2.03152
25 -5.9218 1.95324
26 -0.0964 0.00000
27 0.0487 0.00000
28 0.4738 0.00000
29 0.6570 0.00000
30 0.8987 0.00000
31 0.9746 0.00000
32 1.1668 0.00000
33 1.4345 0.00000
34 1.5417 0.00000
35 1.7304 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1504 2.00000
2 -23.9509 2.00000
3 -23.6349 2.00000
4 -23.3006 2.00000
5 -14.0827 2.00000
6 -13.4868 2.00000
7 -12.6816 2.00000
8 -11.6192 2.00000
9 -10.5668 2.00000
10 -9.7712 2.00000
11 -9.4196 2.00000
12 -9.2397 2.00000
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20 -6.9116 2.00000
21 -6.7499 2.00000
22 -6.5243 2.00000
23 -6.3257 2.00063
24 -6.1257 2.03110
25 -5.9275 1.96959
26 -0.0738 0.00000
27 0.1331 0.00000
28 0.4533 0.00000
29 0.6849 0.00000
30 0.7463 0.00000
31 1.0236 0.00000
32 1.2334 0.00000
33 1.4288 0.00000
34 1.6197 0.00000
35 1.6896 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1504 2.00000
2 -23.9509 2.00000
3 -23.6349 2.00000
4 -23.3005 2.00000
5 -14.0819 2.00000
6 -13.4867 2.00000
7 -12.6837 2.00000
8 -11.6190 2.00000
9 -10.5636 2.00000
10 -9.7696 2.00000
11 -9.4208 2.00000
12 -9.2409 2.00000
13 -8.9874 2.00000
14 -8.5565 2.00000
15 -8.4438 2.00000
16 -8.1801 2.00000
17 -7.8968 2.00000
18 -7.6223 2.00000
19 -7.1060 2.00000
20 -6.9148 2.00000
21 -6.7474 2.00000
22 -6.5280 2.00000
23 -6.3224 2.00069
24 -6.1186 2.03400
25 -5.9262 1.96600
26 -0.0802 0.00000
27 0.1142 0.00000
28 0.5709 0.00000
29 0.7140 0.00000
30 0.8605 0.00000
31 0.9998 0.00000
32 1.1992 0.00000
33 1.2847 0.00000
34 1.5318 0.00000
35 1.5856 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1503 2.00000
2 -23.9508 2.00000
3 -23.6349 2.00000
4 -23.3008 2.00000
5 -14.0821 2.00000
6 -13.4864 2.00000
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8 -11.6194 2.00000
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12 -9.2414 2.00000
13 -8.9868 2.00000
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16 -8.1817 2.00000
17 -7.8963 2.00000
18 -7.6227 2.00000
19 -7.1055 2.00000
20 -6.9123 2.00000
21 -6.7465 2.00000
22 -6.5273 2.00000
23 -6.3223 2.00069
24 -6.1252 2.03132
25 -5.9216 1.95293
26 -0.0385 0.00000
27 0.0887 0.00000
28 0.4705 0.00000
29 0.6962 0.00000
30 0.8295 0.00000
31 1.0157 0.00000
32 1.1289 0.00000
33 1.3225 0.00000
34 1.5184 0.00000
35 1.7313 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1502 2.00000
2 -23.9510 2.00000
3 -23.6348 2.00000
4 -23.3007 2.00000
5 -14.0827 2.00000
6 -13.4868 2.00000
7 -12.6817 2.00000
8 -11.6191 2.00000
9 -10.5661 2.00000
10 -9.7703 2.00000
11 -9.4215 2.00000
12 -9.2399 2.00000
13 -8.9871 2.00000
14 -8.5556 2.00000
15 -8.4393 2.00000
16 -8.1805 2.00000
17 -7.8942 2.00000
18 -7.6234 2.00000
19 -7.1081 2.00000
20 -6.9125 2.00000
21 -6.7497 2.00000
22 -6.5252 2.00000
23 -6.3268 2.00062
24 -6.1196 2.03359
25 -5.9316 1.98062
26 -0.0631 0.00000
27 0.2023 0.00000
28 0.6046 0.00000
29 0.6671 0.00000
30 0.8491 0.00000
31 0.9673 0.00000
32 1.1982 0.00000
33 1.2773 0.00000
34 1.4423 0.00000
35 1.5807 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1499 2.00000
2 -23.9506 2.00000
3 -23.6344 2.00000
4 -23.3003 2.00000
5 -14.0819 2.00000
6 -13.4863 2.00000
7 -12.6835 2.00000
8 -11.6189 2.00000
9 -10.5629 2.00000
10 -9.7696 2.00000
11 -9.4212 2.00000
12 -9.2412 2.00000
13 -8.9859 2.00000
14 -8.5543 2.00000
15 -8.4435 2.00000
16 -8.1808 2.00000
17 -7.8967 2.00000
18 -7.6219 2.00000
19 -7.1066 2.00000
20 -6.9124 2.00000
21 -6.7458 2.00000
22 -6.5278 2.00000
23 -6.3230 2.00068
24 -6.1186 2.03403
25 -5.9257 1.96473
26 -0.0336 0.00000
27 0.1512 0.00000
28 0.5762 0.00000
29 0.6401 0.00000
30 0.9488 0.00000
31 1.0983 0.00000
32 1.1683 0.00000
33 1.3161 0.00000
34 1.5289 0.00000
35 1.5436 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 -0.045 -0.022 0.004 0.057 0.027 -0.005
-16.749 20.552 0.057 0.028 -0.005 -0.072 -0.035 0.006
-0.045 0.057 -10.239 0.011 -0.036 12.646 -0.014 0.049
-0.022 0.028 0.011 -10.239 0.059 -0.014 12.646 -0.078
0.004 -0.005 -0.036 0.059 -10.337 0.049 -0.078 12.777
0.057 -0.072 12.646 -0.014 0.049 -15.538 0.019 -0.065
0.027 -0.035 -0.014 12.646 -0.078 0.019 -15.538 0.105
-0.005 0.006 0.049 -0.078 12.777 -0.065 0.105 -15.715
total augmentation occupancy for first ion, spin component: 1
3.006 0.570 0.157 0.074 -0.011 0.063 0.030 -0.005
0.570 0.140 0.146 0.071 -0.013 0.029 0.014 -0.002
0.157 0.146 2.266 -0.017 0.071 0.280 -0.014 0.050
0.074 0.071 -0.017 2.283 -0.117 -0.014 0.283 -0.081
-0.011 -0.013 0.071 -0.117 2.461 0.050 -0.081 0.414
0.063 0.029 0.280 -0.014 0.050 0.039 -0.004 0.014
0.030 0.014 -0.014 0.283 -0.081 -0.004 0.041 -0.023
-0.005 -0.002 0.050 -0.081 0.414 0.014 -0.023 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 -19.26988 989.55982 -112.45069 -66.25182 -31.63239 -576.66162
Hartree 727.83012 1398.75335 701.35993 -60.48092 -11.75804 -420.45973
E(xc) -203.95691 -203.18351 -204.23251 0.07764 -0.02067 -0.29971
Local -1289.50153 -2937.27488 -1184.96807 134.51237 40.41314 985.20683
n-local 16.40159 16.52389 16.01818 -0.16873 -1.13705 -0.05245
augment 7.34016 6.30960 8.30636 -0.54759 0.27607 0.42815
Kinetic 749.46261 716.95330 765.11554 -6.86312 4.19675 11.17367
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.1607813 -4.8253781 -3.3182036 0.2778242 0.3378128 -0.6648625
in kB -6.6663094 -7.7311115 -5.3163506 0.4451236 0.5412359 -1.0652277
external PRESSURE = -6.5712572 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
-----------------------------------------------------------------------------------------------
-.293E+02 0.182E+03 0.636E+02 0.308E+02 -.200E+03 -.725E+02 -.171E+01 0.184E+02 0.897E+01 -.206E-04 -.671E-03 0.739E-04
-.646E+02 -.434E+02 0.132E+03 0.619E+02 0.391E+02 -.145E+03 0.264E+01 0.411E+01 0.139E+02 0.146E-03 0.197E-03 -.732E-03
0.137E+02 0.492E+02 -.122E+03 -.329E+00 -.506E+02 0.129E+03 -.133E+02 0.111E+01 -.756E+01 0.146E-03 -.142E-03 0.453E-03
0.101E+03 -.154E+03 0.184E+02 -.130E+03 0.155E+03 -.351E+02 0.300E+02 0.498E+00 0.163E+02 -.303E-03 0.758E-03 0.109E-03
0.118E+03 0.130E+03 0.138E+01 -.121E+03 -.132E+03 -.173E+01 0.275E+01 0.213E+01 0.415E+00 -.217E-03 -.248E-03 0.268E-03
-.162E+03 0.607E+02 0.175E+02 0.165E+03 -.628E+02 -.164E+02 -.344E+01 0.203E+01 -.108E+01 0.332E-03 -.128E-03 0.341E-04
0.723E+02 -.258E+02 -.149E+03 -.746E+02 0.263E+02 0.152E+03 0.216E+01 -.739E+00 -.257E+01 -.806E-04 0.315E-03 -.351E-04
-.138E+02 -.140E+03 0.445E+02 0.140E+02 0.144E+03 -.446E+02 -.563E+00 -.443E+01 0.127E-01 0.273E-04 0.320E-03 -.472E-04
0.125E+02 0.426E+02 -.244E+02 -.127E+02 -.452E+02 0.261E+02 0.223E+00 0.263E+01 -.173E+01 -.430E-04 -.109E-03 0.516E-04
0.439E+02 0.116E+02 0.288E+02 -.463E+02 -.113E+02 -.308E+02 0.240E+01 -.270E+00 0.202E+01 -.655E-04 -.536E-04 0.218E-04
-.336E+02 0.278E+02 0.315E+02 0.351E+02 -.294E+02 -.336E+02 -.156E+01 0.176E+01 0.213E+01 0.659E-04 -.976E-04 -.568E-04
-.412E+02 0.244E+01 -.318E+02 0.429E+02 -.196E+01 0.342E+02 -.174E+01 -.355E+00 -.255E+01 0.985E-04 -.235E-04 0.946E-04
0.484E+02 0.344E+01 -.204E+02 -.515E+02 -.393E+01 0.209E+02 0.311E+01 0.512E+00 -.429E+00 -.809E-04 0.430E-05 0.355E-04
-.123E+02 -.947E+01 -.464E+02 0.137E+02 0.994E+01 0.488E+02 -.151E+01 -.335E+00 -.266E+01 0.250E-04 0.321E-04 0.776E-04
0.288E+02 -.237E+02 0.225E+02 -.313E+02 0.242E+02 -.230E+02 0.280E+01 -.911E+00 0.657E+00 -.122E-04 0.857E-04 -.124E-04
-.236E+02 -.270E+02 0.295E+02 0.257E+02 0.285E+02 -.318E+02 -.181E+01 -.144E+01 0.221E+01 0.164E-04 0.807E-04 -.468E-04
-.205E+02 -.291E+02 -.246E+02 0.213E+02 0.302E+02 0.275E+02 -.681E+00 -.103E+01 -.280E+01 -.609E-05 0.922E-04 0.565E-04
-.523E+02 -.760E+02 0.336E+01 0.566E+02 0.799E+02 -.400E+01 -.525E+01 -.516E+01 0.942E+00 -.174E-03 -.683E-04 0.495E-04
-----------------------------------------------------------------------------------------------
-.145E+02 -.185E+02 -.262E+02 -.711E-14 0.000E+00 0.138E-12 0.145E+02 0.186E+02 0.262E+02 -.147E-03 0.342E-03 0.395E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68106 2.42668 4.71459 -0.151294 0.009388 0.059706
5.56523 4.75964 3.66845 -0.045127 -0.127049 0.023614
3.32366 3.79275 6.59056 0.106437 -0.219353 -0.225054
2.70047 6.44011 6.26227 0.962071 1.323488 -0.386362
3.27833 2.49935 5.57332 0.108947 0.166137 0.063265
6.00955 3.30871 4.31210 0.010626 -0.023416 0.014040
2.67412 5.14414 7.26016 -0.139780 -0.263047 0.432807
5.28830 6.38331 3.71967 -0.312245 0.058278 -0.108808
3.17245 1.25521 6.38799 0.011134 0.036055 -0.045483
2.13698 2.62783 4.61995 0.031757 -0.002866 0.037563
6.74414 2.49638 3.29920 -0.070073 0.196456 -0.013132
6.84941 3.50026 5.53821 -0.093881 0.129876 -0.124391
1.22261 4.89779 7.46639 0.003296 0.021175 0.056232
3.41822 5.33228 8.55154 -0.074944 0.133248 -0.229546
3.87495 6.81269 3.39377 0.224515 -0.406095 0.096604
6.13635 7.04509 2.70795 0.275644 0.076600 -0.083265
5.59461 6.88529 5.08686 0.083372 0.093198 0.134877
3.43043 7.11767 6.15760 -0.930454 -1.202074 0.297333
-----------------------------------------------------------------------------------
total drift: -0.010511 0.013068 0.029083
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3030635433 eV
energy without entropy= -90.3231385404 energy(sigma->0) = -90.30975521
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.970 0.005 4.213
2 1.231 2.975 0.004 4.210
3 1.234 2.977 0.004 4.216
4 1.241 2.942 0.009 4.192
5 0.670 0.951 0.302 1.924
6 0.669 0.947 0.302 1.918
7 0.672 0.962 0.309 1.942
8 0.685 0.976 0.205 1.866
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.150 0.001 0.000 0.151
15 0.148 0.001 0.000 0.149
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.143 0.005 0.000 0.148
--------------------------------------------------
tot 9.14 15.71 1.14 26.00
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.800
User time (sec): 161.788
System time (sec): 1.012
Elapsed time (sec): 162.980
Maximum memory used (kb): 891440.
Average memory used (kb): N/A
Minor page faults: 175561
Major page faults: 0
Voluntary context switches: 3770