./iterations/neb0_image04_iter160_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 03:57:07
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 0.465 0.248 0.487- 6 1.64 5 1.64
2 0.536 0.497 0.412- 6 1.63 8 1.65
3 0.302 0.354 0.678- 7 1.64 5 1.64
4 0.300 0.591 0.571- 18 0.96 7 1.64
5 0.326 0.230 0.572- 10 1.49 9 1.49 1 1.64 3 1.64
6 0.589 0.346 0.443- 11 1.48 12 1.49 2 1.63 1 1.64
7 0.258 0.509 0.706- 14 1.48 13 1.49 4 1.64 3 1.64
8 0.556 0.660 0.399- 16 1.49 17 1.50 15 1.52 2 1.65
9 0.337 0.105 0.652- 5 1.49
10 0.216 0.220 0.473- 5 1.49
11 0.648 0.290 0.319- 6 1.48
12 0.692 0.346 0.551- 6 1.49
13 0.112 0.520 0.733- 7 1.49
14 0.343 0.554 0.820- 7 1.48
15 0.424 0.734 0.416- 8 1.52
16 0.607 0.691 0.262- 8 1.49
17 0.649 0.711 0.504- 8 1.50
18 0.253 0.666 0.532- 4 0.96
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.464625360 0.247747330 0.486985390
0.535867920 0.497180450 0.412250410
0.301673030 0.354071720 0.677824220
0.300087680 0.591303870 0.571197900
0.325542040 0.230292820 0.572465640
0.588794810 0.345601260 0.442985440
0.258127730 0.509307140 0.706352700
0.555719830 0.660000010 0.398610970
0.337422870 0.105097540 0.651862040
0.215718920 0.219920110 0.472902350
0.647861880 0.290246550 0.318655120
0.691734360 0.345583220 0.551265770
0.111674160 0.520018240 0.733397060
0.342692070 0.554243310 0.819788520
0.424376930 0.733876510 0.416163650
0.606847510 0.691138680 0.262281780
0.648723400 0.711375850 0.503923400
0.252595540 0.665513240 0.532145710
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)
0.46462536 0.24774733 0.48698539
0.53586792 0.49718045 0.41225041
0.30167303 0.35407172 0.67782422
0.30008768 0.59130387 0.57119790
0.32554204 0.23029282 0.57246564
0.58879481 0.34560126 0.44298544
0.25812773 0.50930714 0.70635270
0.55571983 0.66000001 0.39861097
0.33742287 0.10509754 0.65186204
0.21571892 0.21992011 0.47290235
0.64786188 0.29024655 0.31865512
0.69173436 0.34558322 0.55126577
0.11167416 0.52001824 0.73339706
0.34269207 0.55424331 0.81978852
0.42437693 0.73387651 0.41616365
0.60684751 0.69113868 0.26228178
0.64872340 0.71137585 0.50392340
0.25259554 0.66551324 0.53214571
position of ions in cartesian coordinates (Angst):
4.64625360 2.47747330 4.86985390
5.35867920 4.97180450 4.12250410
3.01673030 3.54071720 6.77824220
3.00087680 5.91303870 5.71197900
3.25542040 2.30292820 5.72465640
5.88794810 3.45601260 4.42985440
2.58127730 5.09307140 7.06352700
5.55719830 6.60000010 3.98610970
3.37422870 1.05097540 6.51862040
2.15718920 2.19920110 4.72902350
6.47861880 2.90246550 3.18655120
6.91734360 3.45583220 5.51265770
1.11674160 5.20018240 7.33397060
3.42692070 5.54243310 8.19788520
4.24376930 7.33876510 4.16163650
6.06847510 6.91138680 2.62281780
6.48723400 7.11375850 5.03923400
2.52595540 6.65513240 5.32145710
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
Maximum index for augmentation-charges 4063 (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 : 640
total energy-change (2. order) : 0.3641969E+03 (-0.1435730E+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 = 966.18578182
-Hartree energ DENC = -2759.09031732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97558488
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00261338
eigenvalues EBANDS = -275.59640194
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.19685205 eV
energy without entropy = 364.19946542 energy(sigma->0) = 364.19772317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3632724E+03 (-0.3504415E+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 = 966.18578182
-Hartree energ DENC = -2759.09031732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97558488
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00755086
eigenvalues EBANDS = -638.87895965
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.92445858 eV
energy without entropy = 0.91690771 energy(sigma->0) = 0.92194162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.9679338E+02 (-0.9647715E+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 = 966.18578182
-Hartree energ DENC = -2759.09031732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97558488
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02375965
eigenvalues EBANDS = -735.68855293
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.86892592 eV
energy without entropy = -95.89268556 energy(sigma->0) = -95.87684580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4313547E+01 (-0.4303923E+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 = 966.18578182
-Hartree energ DENC = -2759.09031732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97558488
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03172694
eigenvalues EBANDS = -740.01006765
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18247334 eV
energy without entropy = -100.21420028 energy(sigma->0) = -100.19304899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8148166E-01 (-0.8144992E-01)
number of electron 50.0000036 magnetization
augmentation part 2.6868230 magnetization
Broyden mixing:
rms(total) = 0.22342E+01 rms(broyden)= 0.22332E+01
rms(prec ) = 0.27471E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.18578182
-Hartree energ DENC = -2759.09031732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97558488
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03124015
eigenvalues EBANDS = -740.09106253
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26395501 eV
energy without entropy = -100.29519516 energy(sigma->0) = -100.27436839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8694454E+01 (-0.3084090E+01)
number of electron 50.0000030 magnetization
augmentation part 2.1251401 magnetization
Broyden mixing:
rms(total) = 0.11668E+01 rms(broyden)= 0.11664E+01
rms(prec ) = 0.13034E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1742
1.1742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.18578182
-Hartree energ DENC = -2863.26462881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.70408061
PAW double counting = 3117.36036439 -3055.79780995
entropy T*S EENTRO = 0.02718014
eigenvalues EBANDS = -632.41962045
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.56950106 eV
energy without entropy = -91.59668120 energy(sigma->0) = -91.57856110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8563633E+00 (-0.1796312E+00)
number of electron 50.0000029 magnetization
augmentation part 2.0387317 magnetization
Broyden mixing:
rms(total) = 0.48218E+00 rms(broyden)= 0.48212E+00
rms(prec ) = 0.59172E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2704
1.1324 1.4085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.18578182
-Hartree energ DENC = -2890.53706264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.82001896
PAW double counting = 4753.38404169 -4691.94885100
entropy T*S EENTRO = 0.02628810
eigenvalues EBANDS = -606.27850587
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71313775 eV
energy without entropy = -90.73942585 energy(sigma->0) = -90.72190045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4038101E+00 (-0.5531395E-01)
number of electron 50.0000029 magnetization
augmentation part 2.0595911 magnetization
Broyden mixing:
rms(total) = 0.16481E+00 rms(broyden)= 0.16480E+00
rms(prec ) = 0.23088E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4650
2.1875 1.1038 1.1038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.18578182
-Hartree energ DENC = -2906.65395681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.09276802
PAW double counting = 5487.13673709 -5425.71409456
entropy T*S EENTRO = 0.02605081
eigenvalues EBANDS = -591.01776518
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30932760 eV
energy without entropy = -90.33537842 energy(sigma->0) = -90.31801121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9657760E-01 (-0.1329856E-01)
number of electron 50.0000029 magnetization
augmentation part 2.0633174 magnetization
Broyden mixing:
rms(total) = 0.43795E-01 rms(broyden)= 0.43771E-01
rms(prec ) = 0.92059E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5072
2.3753 1.1108 1.1108 1.4318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.18578182
-Hartree energ DENC = -2923.08996402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10529024
PAW double counting = 5786.24590765 -5724.87548962
entropy T*S EENTRO = 0.02640157
eigenvalues EBANDS = -575.44582883
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21275000 eV
energy without entropy = -90.23915157 energy(sigma->0) = -90.22155052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8850290E-02 (-0.4910647E-02)
number of electron 50.0000029 magnetization
augmentation part 2.0524684 magnetization
Broyden mixing:
rms(total) = 0.33728E-01 rms(broyden)= 0.33714E-01
rms(prec ) = 0.60072E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5396
2.2372 2.2372 0.9338 1.1449 1.1449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.18578182
-Hartree energ DENC = -2932.08867172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47342712
PAW double counting = 5822.88166358 -5761.52527312
entropy T*S EENTRO = 0.02604149
eigenvalues EBANDS = -566.79202008
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20389971 eV
energy without entropy = -90.22994121 energy(sigma->0) = -90.21258021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4429925E-02 (-0.8620246E-03)
number of electron 50.0000029 magnetization
augmentation part 2.0568868 magnetization
Broyden mixing:
rms(total) = 0.12040E-01 rms(broyden)= 0.12033E-01
rms(prec ) = 0.34182E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5428
2.6579 2.1977 1.0507 1.0507 1.1500 1.1500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.18578182
-Hartree energ DENC = -2933.54172739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41826286
PAW double counting = 5762.07790225 -5700.68107076
entropy T*S EENTRO = 0.02581789
eigenvalues EBANDS = -565.32844750
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20832964 eV
energy without entropy = -90.23414753 energy(sigma->0) = -90.21693560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.2597339E-02 (-0.4436490E-03)
number of electron 50.0000029 magnetization
augmentation part 2.0575250 magnetization
Broyden mixing:
rms(total) = 0.11152E-01 rms(broyden)= 0.11147E-01
rms(prec ) = 0.23334E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5726
2.8386 2.6830 1.2019 1.2019 0.9779 1.0523 1.0523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.18578182
-Hartree energ DENC = -2936.64892678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51804344
PAW double counting = 5767.91242759 -5706.50945365
entropy T*S EENTRO = 0.02622837
eigenvalues EBANDS = -562.33017896
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21092698 eV
energy without entropy = -90.23715535 energy(sigma->0) = -90.21966977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.3978434E-02 (-0.9935101E-04)
number of electron 50.0000029 magnetization
augmentation part 2.0576365 magnetization
Broyden mixing:
rms(total) = 0.89590E-02 rms(broyden)= 0.89579E-02
rms(prec ) = 0.15730E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6985
3.7571 2.5003 2.0904 0.9391 1.0556 1.0556 1.0952 1.0952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.18578182
-Hartree energ DENC = -2937.81491265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50359042
PAW double counting = 5747.30781965 -5685.89491833
entropy T*S EENTRO = 0.02596802
eigenvalues EBANDS = -561.16338554
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21490541 eV
energy without entropy = -90.24087343 energy(sigma->0) = -90.22356142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.3652679E-02 (-0.2046201E-03)
number of electron 50.0000029 magnetization
augmentation part 2.0550353 magnetization
Broyden mixing:
rms(total) = 0.73445E-02 rms(broyden)= 0.73391E-02
rms(prec ) = 0.10908E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6344
4.0730 2.4161 2.4161 1.1356 1.1356 0.9621 0.9988 0.9988 0.5735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.18578182
-Hartree energ DENC = -2939.39633524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55203111
PAW double counting = 5763.06023802 -5701.65104023
entropy T*S EENTRO = 0.02616286
eigenvalues EBANDS = -559.63054763
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21855809 eV
energy without entropy = -90.24472095 energy(sigma->0) = -90.22727904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1281908E-02 (-0.2578481E-04)
number of electron 50.0000029 magnetization
augmentation part 2.0552705 magnetization
Broyden mixing:
rms(total) = 0.44025E-02 rms(broyden)= 0.44022E-02
rms(prec ) = 0.70826E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7146
4.9910 2.5032 2.5032 1.0393 1.0393 1.1506 1.1506 1.0161 0.8765 0.8765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.18578182
-Hartree energ DENC = -2939.58313188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55404027
PAW double counting = 5763.37607862 -5701.96629584
entropy T*S EENTRO = 0.02614900
eigenvalues EBANDS = -559.44761319
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21984000 eV
energy without entropy = -90.24598900 energy(sigma->0) = -90.22855633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.1891618E-02 (-0.4968677E-04)
number of electron 50.0000029 magnetization
augmentation part 2.0562873 magnetization
Broyden mixing:
rms(total) = 0.21410E-02 rms(broyden)= 0.21358E-02
rms(prec ) = 0.38336E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7910
5.9084 2.8343 2.3472 1.7852 1.0024 1.0024 1.0665 1.0665 0.9200 0.8841
0.8841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.18578182
-Hartree energ DENC = -2939.57063858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54139462
PAW double counting = 5758.42352659 -5697.01224618
entropy T*S EENTRO = 0.02607315
eigenvalues EBANDS = -559.45077424
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22173161 eV
energy without entropy = -90.24780476 energy(sigma->0) = -90.23042266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) :-0.1117020E-02 (-0.1033087E-04)
number of electron 50.0000029 magnetization
augmentation part 2.0564184 magnetization
Broyden mixing:
rms(total) = 0.22708E-02 rms(broyden)= 0.22706E-02
rms(prec ) = 0.31205E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8931
6.5065 3.2165 2.4650 2.3221 1.0657 1.0657 1.1616 1.1616 1.1511 0.9230
0.8391 0.8391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.18578182
-Hartree energ DENC = -2939.57241807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53521601
PAW double counting = 5756.52288741 -5695.11172910
entropy T*S EENTRO = 0.02610953
eigenvalues EBANDS = -559.44384742
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22284863 eV
energy without entropy = -90.24895816 energy(sigma->0) = -90.23155181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.6717679E-03 (-0.1246225E-04)
number of electron 50.0000029 magnetization
augmentation part 2.0563644 magnetization
Broyden mixing:
rms(total) = 0.78376E-03 rms(broyden)= 0.78280E-03
rms(prec ) = 0.11024E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9009
6.8187 3.6236 2.6166 2.1104 1.7515 1.0520 1.0520 1.1083 1.1083 0.8519
0.8519 0.9242 0.8418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.18578182
-Hartree energ DENC = -2939.56560271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53279428
PAW double counting = 5758.88949440 -5697.47838660
entropy T*S EENTRO = 0.02611127
eigenvalues EBANDS = -559.44886405
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22352040 eV
energy without entropy = -90.24963167 energy(sigma->0) = -90.23222416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1438240E-03 (-0.4375074E-05)
number of electron 50.0000029 magnetization
augmentation part 2.0560105 magnetization
Broyden mixing:
rms(total) = 0.13024E-02 rms(broyden)= 0.13016E-02
rms(prec ) = 0.16402E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8966
7.2465 3.8404 2.5529 2.3967 1.6819 1.0654 1.0654 1.1485 1.1485 0.9884
0.9884 0.8549 0.7877 0.7877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.18578182
-Hartree energ DENC = -2939.59174281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53528386
PAW double counting = 5760.64239568 -5699.23195971
entropy T*S EENTRO = 0.02611387
eigenvalues EBANDS = -559.42468813
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22366423 eV
energy without entropy = -90.24977810 energy(sigma->0) = -90.23236885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.5045355E-04 (-0.6401706E-06)
number of electron 50.0000029 magnetization
augmentation part 2.0560290 magnetization
Broyden mixing:
rms(total) = 0.78556E-03 rms(broyden)= 0.78552E-03
rms(prec ) = 0.99693E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8984
7.3995 4.2762 2.6051 2.2239 1.8676 1.1264 1.1264 1.1252 1.1252 1.0284
1.0284 0.9201 0.9201 0.8518 0.8518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.18578182
-Hartree energ DENC = -2939.57599193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53454902
PAW double counting = 5759.94722701 -5698.53660448
entropy T*S EENTRO = 0.02610977
eigenvalues EBANDS = -559.43993709
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22371468 eV
energy without entropy = -90.24982445 energy(sigma->0) = -90.23241794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3412513E-04 (-0.1326747E-05)
number of electron 50.0000029 magnetization
augmentation part 2.0561468 magnetization
Broyden mixing:
rms(total) = 0.19382E-03 rms(broyden)= 0.19245E-03
rms(prec ) = 0.28480E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9282
7.6822 4.5105 2.6101 2.4036 2.0067 1.1933 1.1933 1.3433 1.1552 1.1552
1.0893 1.0893 0.8735 0.8735 0.8359 0.8359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.18578182
-Hartree energ DENC = -2939.56596340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53410004
PAW double counting = 5759.34107453 -5697.93026770
entropy T*S EENTRO = 0.02610490
eigenvalues EBANDS = -559.44973020
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22374880 eV
energy without entropy = -90.24985371 energy(sigma->0) = -90.23245044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.3077715E-04 (-0.4323039E-06)
number of electron 50.0000029 magnetization
augmentation part 2.0561545 magnetization
Broyden mixing:
rms(total) = 0.86428E-04 rms(broyden)= 0.86310E-04
rms(prec ) = 0.13210E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9235
7.7254 4.8463 2.9015 2.5183 2.0988 1.2023 1.2023 1.4100 1.0928 1.0928
1.0941 1.0941 0.9411 0.9411 0.8936 0.8225 0.8225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.18578182
-Hartree energ DENC = -2939.56247425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53395692
PAW double counting = 5759.05306773 -5697.64228346
entropy T*S EENTRO = 0.02610829
eigenvalues EBANDS = -559.45308782
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22377958 eV
energy without entropy = -90.24988787 energy(sigma->0) = -90.23248234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.5600978E-05 (-0.1024475E-06)
number of electron 50.0000029 magnetization
augmentation part 2.0561545 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.18578182
-Hartree energ DENC = -2939.56224070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53395184
PAW double counting = 5758.97717190 -5697.56635183
entropy T*S EENTRO = 0.02610690
eigenvalues EBANDS = -559.45335630
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22378518 eV
energy without entropy = -90.24989208 energy(sigma->0) = -90.23248748
--------------------------------------------------------------------------------------------------------
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 -79.6590 2 -79.6249 3 -79.5495 4 -79.5375 5 -93.0681
6 -93.0793 7 -92.8676 8 -92.6807 9 -39.6062 10 -39.6308
11 -39.5970 12 -39.6345 13 -39.5211 14 -39.3585 15 -39.4438
16 -39.5949 17 -39.6061 18 -44.0230
E-fermi : -5.7033 XC(G=0): -2.6494 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1992 2.00000
2 -23.9342 2.00000
3 -23.5885 2.00000
4 -23.2657 2.00000
5 -14.0875 2.00000
6 -13.4238 2.00000
7 -12.6224 2.00000
8 -11.5099 2.00000
9 -10.4426 2.00000
10 -9.8374 2.00000
11 -9.3508 2.00000
12 -9.2541 2.00000
13 -8.8361 2.00000
14 -8.7533 2.00000
15 -8.3480 2.00000
16 -8.0811 2.00000
17 -7.8120 2.00000
18 -7.2355 2.00000
19 -7.1547 2.00000
20 -6.9720 2.00000
21 -6.7210 2.00000
22 -6.3452 2.00006
23 -6.1802 2.00382
24 -5.9104 2.05687
25 -5.8486 1.93744
26 -0.0470 0.00000
27 0.2090 0.00000
28 0.5181 0.00000
29 0.6383 0.00000
30 0.9699 0.00000
31 1.1565 0.00000
32 1.4179 0.00000
33 1.5189 0.00000
34 1.5913 0.00000
35 1.7801 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1997 2.00000
2 -23.9346 2.00000
3 -23.5891 2.00000
4 -23.2662 2.00000
5 -14.0877 2.00000
6 -13.4241 2.00000
7 -12.6228 2.00000
8 -11.5107 2.00000
9 -10.4414 2.00000
10 -9.8381 2.00000
11 -9.3540 2.00000
12 -9.2540 2.00000
13 -8.8358 2.00000
14 -8.7525 2.00000
15 -8.3484 2.00000
16 -8.0822 2.00000
17 -7.8128 2.00000
18 -7.2357 2.00000
19 -7.1555 2.00000
20 -6.9741 2.00000
21 -6.7214 2.00000
22 -6.3472 2.00005
23 -6.1811 2.00375
24 -5.9073 2.05411
25 -5.8535 1.95289
26 0.1458 0.00000
27 0.2777 0.00000
28 0.5017 0.00000
29 0.5702 0.00000
30 0.8551 0.00000
31 1.0281 0.00000
32 1.2718 0.00000
33 1.4331 0.00000
34 1.6078 0.00000
35 1.7186 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1996 2.00000
2 -23.9345 2.00000
3 -23.5890 2.00000
4 -23.2664 2.00000
5 -14.0871 2.00000
6 -13.4240 2.00000
7 -12.6245 2.00000
8 -11.5106 2.00000
9 -10.4378 2.00000
10 -9.8403 2.00000
11 -9.3538 2.00000
12 -9.2578 2.00000
13 -8.8357 2.00000
14 -8.7483 2.00000
15 -8.3496 2.00000
16 -8.0837 2.00000
17 -7.8152 2.00000
18 -7.2345 2.00000
19 -7.1553 2.00000
20 -6.9730 2.00000
21 -6.7211 2.00000
22 -6.3401 2.00006
23 -6.1857 2.00340
24 -5.9121 2.05822
25 -5.8454 1.92700
26 0.0147 0.00000
27 0.2662 0.00000
28 0.4718 0.00000
29 0.6959 0.00000
30 0.9326 0.00000
31 1.0570 0.00000
32 1.1544 0.00000
33 1.5693 0.00000
34 1.6736 0.00000
35 1.7568 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1997 2.00000
2 -23.9346 2.00000
3 -23.5890 2.00000
4 -23.2663 2.00000
5 -14.0877 2.00000
6 -13.4240 2.00000
7 -12.6229 2.00000
8 -11.5106 2.00000
9 -10.4425 2.00000
10 -9.8379 2.00000
11 -9.3512 2.00000
12 -9.2550 2.00000
13 -8.8363 2.00000
14 -8.7536 2.00000
15 -8.3477 2.00000
16 -8.0830 2.00000
17 -7.8123 2.00000
18 -7.2360 2.00000
19 -7.1556 2.00000
20 -6.9730 2.00000
21 -6.7216 2.00000
22 -6.3455 2.00005
23 -6.1811 2.00375
24 -5.9110 2.05735
25 -5.8499 1.94157
26 0.0165 0.00000
27 0.2295 0.00000
28 0.5481 0.00000
29 0.6980 0.00000
30 0.7477 0.00000
31 1.2781 0.00000
32 1.3396 0.00000
33 1.4203 0.00000
34 1.5712 0.00000
35 1.7019 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1995 2.00000
2 -23.9347 2.00000
3 -23.5890 2.00000
4 -23.2663 2.00000
5 -14.0871 2.00000
6 -13.4241 2.00000
7 -12.6244 2.00000
8 -11.5107 2.00000
9 -10.4363 2.00000
10 -9.8406 2.00000
11 -9.3564 2.00000
12 -9.2571 2.00000
13 -8.8351 2.00000
14 -8.7469 2.00000
15 -8.3495 2.00000
16 -8.0839 2.00000
17 -7.8154 2.00000
18 -7.2340 2.00000
19 -7.1554 2.00000
20 -6.9743 2.00000
21 -6.7209 2.00000
22 -6.3416 2.00006
23 -6.1857 2.00340
24 -5.9083 2.05508
25 -5.8493 1.93984
26 0.2073 0.00000
27 0.3121 0.00000
28 0.5269 0.00000
29 0.5942 0.00000
30 0.8017 0.00000
31 1.0514 0.00000
32 1.2038 0.00000
33 1.3559 0.00000
34 1.4611 0.00000
35 1.7169 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1996 2.00000
2 -23.9345 2.00000
3 -23.5890 2.00000
4 -23.2664 2.00000
5 -14.0871 2.00000
6 -13.4240 2.00000
7 -12.6244 2.00000
8 -11.5106 2.00000
9 -10.4374 2.00000
10 -9.8404 2.00000
11 -9.3537 2.00000
12 -9.2582 2.00000
13 -8.8356 2.00000
14 -8.7480 2.00000
15 -8.3489 2.00000
16 -8.0849 2.00000
17 -7.8151 2.00000
18 -7.2343 2.00000
19 -7.1551 2.00000
20 -6.9730 2.00000
21 -6.7208 2.00000
22 -6.3398 2.00006
23 -6.1861 2.00338
24 -5.9120 2.05811
25 -5.8461 1.92931
26 0.0395 0.00000
27 0.2867 0.00000
28 0.5472 0.00000
29 0.7009 0.00000
30 0.8936 0.00000
31 0.9998 0.00000
32 1.3145 0.00000
33 1.4479 0.00000
34 1.5297 0.00000
35 1.6199 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1997 2.00000
2 -23.9346 2.00000
3 -23.5889 2.00000
4 -23.2663 2.00000
5 -14.0877 2.00000
6 -13.4241 2.00000
7 -12.6229 2.00000
8 -11.5108 2.00000
9 -10.4410 2.00000
10 -9.8383 2.00000
11 -9.3539 2.00000
12 -9.2543 2.00000
13 -8.8356 2.00000
14 -8.7522 2.00000
15 -8.3478 2.00000
16 -8.0833 2.00000
17 -7.8126 2.00000
18 -7.2353 2.00000
19 -7.1557 2.00000
20 -6.9744 2.00000
21 -6.7212 2.00000
22 -6.3468 2.00005
23 -6.1811 2.00375
24 -5.9073 2.05412
25 -5.8540 1.95429
26 0.1407 0.00000
27 0.3207 0.00000
28 0.5531 0.00000
29 0.6881 0.00000
30 0.8552 0.00000
31 1.0002 0.00000
32 1.2440 0.00000
33 1.3757 0.00000
34 1.4794 0.00000
35 1.6464 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1992 2.00000
2 -23.9342 2.00000
3 -23.5886 2.00000
4 -23.2659 2.00000
5 -14.0870 2.00000
6 -13.4238 2.00000
7 -12.6242 2.00000
8 -11.5103 2.00000
9 -10.4358 2.00000
10 -9.8405 2.00000
11 -9.3561 2.00000
12 -9.2572 2.00000
13 -8.8345 2.00000
14 -8.7464 2.00000
15 -8.3485 2.00000
16 -8.0848 2.00000
17 -7.8148 2.00000
18 -7.2330 2.00000
19 -7.1546 2.00000
20 -6.9739 2.00000
21 -6.7200 2.00000
22 -6.3407 2.00006
23 -6.1857 2.00341
24 -5.9077 2.05453
25 -5.8494 1.94018
26 0.1964 0.00000
27 0.3372 0.00000
28 0.5700 0.00000
29 0.6283 0.00000
30 0.8718 0.00000
31 1.1056 0.00000
32 1.2143 0.00000
33 1.3432 0.00000
34 1.4631 0.00000
35 1.6316 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
13.675 -16.756 -0.039 -0.020 0.007 0.049 0.025 -0.008
-16.756 20.560 0.050 0.026 -0.008 -0.063 -0.032 0.011
-0.039 0.050 -10.250 0.019 -0.049 12.661 -0.025 0.066
-0.020 0.026 0.019 -10.245 0.059 -0.025 12.654 -0.079
0.007 -0.008 -0.049 0.059 -10.332 0.066 -0.079 12.771
0.049 -0.063 12.661 -0.025 0.066 -15.559 0.034 -0.089
0.025 -0.032 -0.025 12.654 -0.079 0.034 -15.549 0.107
-0.008 0.011 0.066 -0.079 12.771 -0.089 0.107 -15.706
total augmentation occupancy for first ion, spin component: 1
3.014 0.574 0.135 0.068 -0.024 0.054 0.028 -0.010
0.574 0.139 0.127 0.065 -0.021 0.025 0.013 -0.004
0.135 0.127 2.283 -0.041 0.099 0.291 -0.026 0.068
0.068 0.065 -0.041 2.281 -0.119 -0.026 0.284 -0.082
-0.024 -0.021 0.099 -0.119 2.453 0.068 -0.082 0.403
0.054 0.025 0.291 -0.026 0.068 0.042 -0.008 0.019
0.028 0.013 -0.026 0.284 -0.082 -0.008 0.041 -0.023
-0.010 -0.004 0.068 -0.082 0.403 0.019 -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 100.79804 1094.09709 -228.71146 -29.73676 -148.67621 -640.62884
Hartree 857.65288 1494.22051 587.69059 -15.58305 -83.71988 -468.81160
E(xc) -204.39126 -203.49357 -204.54775 -0.08852 -0.23328 -0.35699
Local -1546.45013 -3133.79214 -950.45224 37.47772 220.84203 1100.08960
n-local 15.26217 15.62111 16.81451 -0.38731 -0.18341 0.58231
augment 7.95373 6.29291 7.91042 0.60202 0.62316 0.18340
Kinetic 758.69118 716.64442 761.56756 8.15543 10.65094 8.27406
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9503448 -2.8766116 -2.1953164 0.4395414 -0.6966520 -0.6680589
in kB -4.7269756 -4.6088418 -3.5172862 0.7042233 -1.1161600 -1.0703489
external PRESSURE = -4.2843679 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
-----------------------------------------------------------------------------------------------
-.484E+02 0.177E+03 0.665E+02 0.511E+02 -.193E+03 -.747E+02 -.257E+01 0.161E+02 0.822E+01 0.132E-03 -.108E-02 -.246E-03
-.511E+02 -.513E+02 0.103E+03 0.362E+02 0.493E+02 -.106E+03 0.150E+02 0.198E+01 0.358E+01 0.230E-03 0.235E-03 0.252E-04
0.636E+02 0.826E+02 -.166E+03 -.590E+02 -.889E+02 0.181E+03 -.463E+01 0.578E+01 -.152E+02 -.292E-03 -.827E-04 0.312E-03
0.508E+02 -.134E+03 0.342E+02 -.215E+02 0.118E+03 -.453E+02 -.293E+02 0.154E+02 0.109E+02 -.994E-04 0.308E-03 0.291E-03
0.984E+02 0.149E+03 -.123E+01 -.101E+03 -.152E+03 0.640E+00 0.223E+01 0.298E+01 0.735E+00 0.188E-04 -.879E-04 0.916E-04
-.163E+03 0.635E+02 0.386E+02 0.167E+03 -.645E+02 -.393E+02 -.398E+01 0.997E+00 0.678E+00 0.783E-04 -.443E-03 -.268E-04
0.947E+02 -.695E+02 -.155E+03 -.955E+02 0.717E+02 0.157E+03 0.777E+00 -.218E+01 -.153E+01 -.907E-04 -.238E-03 0.154E-03
-.552E+02 -.146E+03 0.495E+02 0.562E+02 0.150E+03 -.502E+02 -.143E+01 -.365E+01 0.796E+00 0.363E-04 0.441E-03 -.303E-04
0.495E+01 0.443E+02 -.252E+02 -.470E+01 -.469E+02 0.269E+02 -.266E+00 0.267E+01 -.170E+01 -.174E-04 -.935E-04 -.206E-06
0.420E+02 0.192E+02 0.297E+02 -.444E+02 -.194E+02 -.318E+02 0.232E+01 0.234E+00 0.215E+01 -.444E-04 -.603E-04 -.233E-04
-.302E+02 0.221E+02 0.405E+02 0.315E+02 -.233E+02 -.432E+02 -.127E+01 0.118E+01 0.268E+01 0.559E-04 -.122E-03 -.301E-04
-.445E+02 0.741E+01 -.271E+02 0.466E+02 -.735E+01 0.294E+02 -.216E+01 0.291E-01 -.225E+01 0.805E-04 -.632E-04 0.115E-04
0.471E+02 -.902E+01 -.210E+02 -.501E+02 0.922E+01 0.216E+02 0.306E+01 -.215E+00 -.565E+00 -.286E-04 -.142E-04 0.217E-04
-.145E+02 -.201E+02 -.468E+02 0.163E+02 0.210E+02 0.493E+02 -.186E+01 -.957E+00 -.242E+01 -.173E-04 0.220E-04 0.152E-04
0.176E+02 -.365E+02 0.127E+02 -.197E+02 0.377E+02 -.126E+02 0.252E+01 -.143E+01 -.379E+00 0.256E-04 0.122E-03 0.135E-04
-.180E+02 -.200E+02 0.386E+02 0.192E+02 0.206E+02 -.415E+02 -.104E+01 -.662E+00 0.286E+01 0.137E-04 0.100E-03 -.154E-05
-.315E+02 -.263E+02 -.204E+02 0.335E+02 0.273E+02 0.225E+02 -.188E+01 -.108E+01 -.218E+01 -.412E-04 0.801E-04 -.315E-04
0.574E+02 -.840E+02 0.397E+02 -.616E+02 0.907E+02 -.433E+02 0.400E+01 -.656E+01 0.364E+01 -.593E-04 0.165E-03 -.193E-04
-----------------------------------------------------------------------------------------------
0.205E+02 -.306E+02 -.998E+01 0.568E-13 0.284E-13 0.284E-13 -.205E+02 0.306E+02 0.998E+01 -.192E-04 -.812E-03 0.526E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64625 2.47747 4.86985 0.134320 0.152168 0.004775
5.35868 4.97180 4.12250 0.113185 -0.010241 0.003208
3.01673 3.54072 6.77824 -0.049716 -0.500295 -0.097102
3.00088 5.91304 5.71198 0.068011 0.150594 -0.227001
3.25542 2.30293 5.72466 0.043124 0.080249 0.143772
5.88795 3.45601 4.42985 0.033452 -0.040977 -0.042825
2.58128 5.09307 7.06353 0.002660 -0.043590 0.173626
5.55720 6.60000 3.98611 -0.479993 0.349068 0.143259
3.37423 1.05098 6.51862 -0.012611 0.012976 0.026029
2.15719 2.19920 4.72902 -0.129416 0.063781 0.014955
6.47862 2.90247 3.18655 -0.017635 -0.072080 -0.086712
6.91734 3.45583 5.51266 -0.078257 0.093099 0.041306
1.11674 5.20018 7.33397 0.042213 -0.016871 0.038049
3.42692 5.54243 8.19789 -0.109194 0.029336 0.109118
4.24377 7.33877 4.16164 0.445654 -0.228947 -0.215523
6.06848 6.91139 2.62282 0.124536 -0.014345 -0.033005
6.48723 7.11376 5.03923 0.052172 -0.078455 -0.071822
2.52596 6.65513 5.32146 -0.182504 0.074532 0.075894
-----------------------------------------------------------------------------------
total drift: 0.020772 -0.001117 -0.003369
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2237851828 eV
energy without entropy= -90.2498920803 energy(sigma->0) = -90.23248748
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.975 0.005 4.215
2 1.232 2.979 0.005 4.216
3 1.234 2.981 0.005 4.219
4 1.241 2.971 0.010 4.221
5 0.670 0.955 0.308 1.933
6 0.668 0.958 0.312 1.939
7 0.674 0.969 0.311 1.954
8 0.684 0.968 0.203 1.855
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.149 0.001 0.000 0.150
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 9.16 15.77 1.16 26.08
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.719
User time (sec): 160.839
System time (sec): 0.880
Elapsed time (sec): 161.875
Maximum memory used (kb): 890980.
Average memory used (kb): N/A
Minor page faults: 167945
Major page faults: 0
Voluntary context switches: 2806