./iterations/neb0_image04_iter157_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 03:48:39
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.464 0.247 0.486- 6 1.64 5 1.65
2 0.535 0.496 0.412- 6 1.63 8 1.65
3 0.303 0.354 0.677- 5 1.63 7 1.64
4 0.302 0.592 0.571- 18 0.96 7 1.65
5 0.325 0.231 0.573- 10 1.49 9 1.49 3 1.63 1 1.65
6 0.589 0.345 0.443- 11 1.48 12 1.49 2 1.63 1 1.64
7 0.258 0.509 0.707- 14 1.48 13 1.49 3 1.64 4 1.65
8 0.554 0.660 0.399- 16 1.51 17 1.51 15 1.51 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 0.289 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 0.423 0.734 0.416- 8 1.51
16 0.607 0.691 0.262- 8 1.51
17 0.649 0.711 0.505- 8 1.51
18 0.255 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)
0.464277000 0.247203400 0.486240540
0.535457710 0.496038530 0.412259420
0.302755570 0.354319720 0.677210140
0.301531040 0.591925150 0.571310640
0.325240070 0.230947330 0.573068000
0.588944970 0.345148980 0.443010100
0.258374770 0.509152440 0.706962870
0.553798990 0.660002490 0.399448540
0.337141940 0.105311930 0.652248710
0.215886710 0.220057630 0.472939010
0.648071800 0.289426970 0.319144230
0.691731820 0.345962720 0.550568880
0.111641110 0.520255710 0.732655290
0.342669730 0.554158280 0.819749760
0.422645440 0.733946850 0.415574460
0.606543980 0.691378840 0.261814870
0.648859520 0.711315600 0.505007980
0.254513880 0.665965290 0.531844620
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)
0.46427700 0.24720340 0.48624054
0.53545771 0.49603853 0.41225942
0.30275557 0.35431972 0.67721014
0.30153104 0.59192515 0.57131064
0.32524007 0.23094733 0.57306800
0.58894497 0.34514898 0.44301010
0.25837477 0.50915244 0.70696287
0.55379899 0.66000249 0.39944854
0.33714194 0.10531193 0.65224871
0.21588671 0.22005763 0.47293901
0.64807180 0.28942697 0.31914423
0.69173182 0.34596272 0.55056888
0.11164111 0.52025571 0.73265529
0.34266973 0.55415828 0.81974976
0.42264544 0.73394685 0.41557446
0.60654398 0.69137884 0.26181487
0.64885952 0.71131560 0.50500798
0.25451388 0.66596529 0.53184462
position of ions in cartesian coordinates (Angst):
4.64277000 2.47203400 4.86240540
5.35457710 4.96038530 4.12259420
3.02755570 3.54319720 6.77210140
3.01531040 5.91925150 5.71310640
3.25240070 2.30947330 5.73068000
5.88944970 3.45148980 4.43010100
2.58374770 5.09152440 7.06962870
5.53798990 6.60002490 3.99448540
3.37141940 1.05311930 6.52248710
2.15886710 2.20057630 4.72939010
6.48071800 2.89426970 3.19144230
6.91731820 3.45962720 5.50568880
1.11641110 5.20255710 7.32655290
3.42669730 5.54158280 8.19749760
4.22645440 7.33946850 4.15574460
6.06543980 6.91378840 2.61814870
6.48859520 7.11315600 5.05007980
2.54513880 6.65965290 5.31844620
--------------------------------------------------------------------------------------------------------
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 1342
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) : 0.3639484E+03 (-0.1435400E+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 = 968.29752654
-Hartree energ DENC = -2761.77584914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95368902
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00418685
eigenvalues EBANDS = -275.24755115
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.94844641 eV
energy without entropy = 363.95263327 energy(sigma->0) = 363.94984203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3630064E+03 (-0.3501676E+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 = 968.29752654
-Hartree energ DENC = -2761.77584914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95368902
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00879756
eigenvalues EBANDS = -638.26689858
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.94208340 eV
energy without entropy = 0.93328584 energy(sigma->0) = 0.93915088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.9676029E+02 (-0.9643696E+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 = 968.29752654
-Hartree energ DENC = -2761.77584914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95368902
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02322202
eigenvalues EBANDS = -735.04161018
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.81820374 eV
energy without entropy = -95.84142576 energy(sigma->0) = -95.82594442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4320566E+01 (-0.4310561E+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 = 968.29752654
-Hartree energ DENC = -2761.77584914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95368902
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03203759
eigenvalues EBANDS = -739.37099214
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.13877013 eV
energy without entropy = -100.17080772 energy(sigma->0) = -100.14944933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8146839E-01 (-0.8143901E-01)
number of electron 49.9999943 magnetization
augmentation part 2.6868349 magnetization
Broyden mixing:
rms(total) = 0.22295E+01 rms(broyden)= 0.22285E+01
rms(prec ) = 0.27424E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.29752654
-Hartree energ DENC = -2761.77584914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95368902
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03136728
eigenvalues EBANDS = -739.45179022
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22023853 eV
energy without entropy = -100.25160580 energy(sigma->0) = -100.23069428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8674217E+01 (-0.3084266E+01)
number of electron 49.9999952 magnetization
augmentation part 2.1253070 magnetization
Broyden mixing:
rms(total) = 0.11645E+01 rms(broyden)= 0.11641E+01
rms(prec ) = 0.13007E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1721
1.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.29752654
-Hartree energ DENC = -2865.86963841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.67308810
PAW double counting = 3110.33144185 -3048.76398942
entropy T*S EENTRO = 0.02860152
eigenvalues EBANDS = -631.87820308
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.54602170 eV
energy without entropy = -91.57462323 energy(sigma->0) = -91.55555554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8480100E+00 (-0.1792428E+00)
number of electron 49.9999952 magnetization
augmentation part 2.0378493 magnetization
Broyden mixing:
rms(total) = 0.48230E+00 rms(broyden)= 0.48223E+00
rms(prec ) = 0.59159E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2688
1.1339 1.4036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.29752654
-Hartree energ DENC = -2893.10245546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.77976698
PAW double counting = 4736.23856740 -4674.79592899
entropy T*S EENTRO = 0.02684261
eigenvalues EBANDS = -605.77748197
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69801168 eV
energy without entropy = -90.72485429 energy(sigma->0) = -90.70695922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4008189E+00 (-0.5443387E-01)
number of electron 49.9999952 magnetization
augmentation part 2.0591804 magnetization
Broyden mixing:
rms(total) = 0.16559E+00 rms(broyden)= 0.16558E+00
rms(prec ) = 0.23164E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4629
2.1802 1.1042 1.1042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.29752654
-Hartree energ DENC = -2909.10053334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.04168772
PAW double counting = 5463.61332779 -5402.18012841
entropy T*S EENTRO = 0.02774093
eigenvalues EBANDS = -590.63196526
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29719282 eV
energy without entropy = -90.32493375 energy(sigma->0) = -90.30643980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9712622E-01 (-0.1358737E-01)
number of electron 49.9999951 magnetization
augmentation part 2.0626300 magnetization
Broyden mixing:
rms(total) = 0.43396E-01 rms(broyden)= 0.43375E-01
rms(prec ) = 0.91683E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4839
2.3589 1.1136 1.1136 1.3495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.29752654
-Hartree energ DENC = -2925.58235556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.05530639
PAW double counting = 5758.67169999 -5697.29219826
entropy T*S EENTRO = 0.02736564
eigenvalues EBANDS = -575.01256253
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20006660 eV
energy without entropy = -90.22743223 energy(sigma->0) = -90.20918848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9012556E-02 (-0.4327636E-02)
number of electron 49.9999952 magnetization
augmentation part 2.0521863 magnetization
Broyden mixing:
rms(total) = 0.32625E-01 rms(broyden)= 0.32612E-01
rms(prec ) = 0.59772E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5512
2.2939 2.2939 0.9135 1.1274 1.1274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.29752654
-Hartree energ DENC = -2934.24438402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41079114
PAW double counting = 5793.59076409 -5732.22368445
entropy T*S EENTRO = 0.02743365
eigenvalues EBANDS = -566.68465219
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19105404 eV
energy without entropy = -90.21848769 energy(sigma->0) = -90.20019859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4316531E-02 (-0.7212338E-03)
number of electron 49.9999952 magnetization
augmentation part 2.0560076 magnetization
Broyden mixing:
rms(total) = 0.11577E-01 rms(broyden)= 0.11572E-01
rms(prec ) = 0.32715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5426
2.4815 2.4815 1.1691 1.1691 0.9342 1.0201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.29752654
-Hartree energ DENC = -2936.38773234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38241506
PAW double counting = 5732.65487707 -5671.24827276
entropy T*S EENTRO = 0.02716564
eigenvalues EBANDS = -564.55650098
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19537057 eV
energy without entropy = -90.22253621 energy(sigma->0) = -90.20442579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.3104877E-02 (-0.4495255E-03)
number of electron 49.9999952 magnetization
augmentation part 2.0579681 magnetization
Broyden mixing:
rms(total) = 0.13676E-01 rms(broyden)= 0.13673E-01
rms(prec ) = 0.24951E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5184
2.8032 2.5420 0.9236 1.1411 1.1411 1.0390 1.0390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.29752654
-Hartree energ DENC = -2938.94678567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44827259
PAW double counting = 5729.11174575 -5667.69403519
entropy T*S EENTRO = 0.02722621
eigenvalues EBANDS = -562.07757689
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19847545 eV
energy without entropy = -90.22570166 energy(sigma->0) = -90.20755085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.3373585E-02 (-0.2523460E-03)
number of electron 49.9999952 magnetization
augmentation part 2.0547088 magnetization
Broyden mixing:
rms(total) = 0.72652E-02 rms(broyden)= 0.72586E-02
rms(prec ) = 0.15123E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6662
3.5854 2.3377 2.3377 1.1183 1.1183 0.9426 0.9449 0.9449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.29752654
-Hartree energ DENC = -2940.53267751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48010618
PAW double counting = 5728.90380405 -5667.48644068
entropy T*S EENTRO = 0.02743266
eigenvalues EBANDS = -560.52675149
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20184904 eV
energy without entropy = -90.22928170 energy(sigma->0) = -90.21099326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.3630760E-02 (-0.1075628E-03)
number of electron 49.9999952 magnetization
augmentation part 2.0544321 magnetization
Broyden mixing:
rms(total) = 0.60684E-02 rms(broyden)= 0.60677E-02
rms(prec ) = 0.96741E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7374
4.5813 2.5508 2.3165 1.1700 1.1700 1.0592 0.9196 0.9348 0.9348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.29752654
-Hartree energ DENC = -2941.85807987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50588069
PAW double counting = 5733.30333747 -5671.88167529
entropy T*S EENTRO = 0.02736570
eigenvalues EBANDS = -559.23498624
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20547980 eV
energy without entropy = -90.23284549 energy(sigma->0) = -90.21460169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2196502E-02 (-0.4134346E-04)
number of electron 49.9999952 magnetization
augmentation part 2.0551499 magnetization
Broyden mixing:
rms(total) = 0.24019E-02 rms(broyden)= 0.24000E-02
rms(prec ) = 0.48452E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8247
5.5409 2.6317 2.2950 1.6685 1.1348 1.1348 0.9317 0.9317 0.9887 0.9887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.29752654
-Hartree energ DENC = -2942.02463512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49568669
PAW double counting = 5727.27470173 -5665.85318468
entropy T*S EENTRO = 0.02734264
eigenvalues EBANDS = -559.06026529
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20767630 eV
energy without entropy = -90.23501894 energy(sigma->0) = -90.21679051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1852335E-02 (-0.2552276E-04)
number of electron 49.9999952 magnetization
augmentation part 2.0555244 magnetization
Broyden mixing:
rms(total) = 0.22224E-02 rms(broyden)= 0.22212E-02
rms(prec ) = 0.34208E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8472
5.9955 2.8879 2.2070 1.9987 1.1753 1.1753 0.9875 0.9875 0.9511 0.9764
0.9764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.29752654
-Hartree energ DENC = -2942.07133480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48801731
PAW double counting = 5726.61882462 -5665.19766292
entropy T*S EENTRO = 0.02731909
eigenvalues EBANDS = -559.00736967
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20952863 eV
energy without entropy = -90.23684772 energy(sigma->0) = -90.21863500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.7964160E-03 (-0.7941730E-05)
number of electron 49.9999952 magnetization
augmentation part 2.0559259 magnetization
Broyden mixing:
rms(total) = 0.17588E-02 rms(broyden)= 0.17583E-02
rms(prec ) = 0.24842E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8896
6.5201 3.2057 2.4393 2.1949 1.0232 1.0232 1.1529 1.1529 1.1786 0.9059
0.9391 0.9391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.29752654
-Hartree energ DENC = -2942.02504796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48231329
PAW double counting = 5727.07123001 -5665.64917755
entropy T*S EENTRO = 0.02730352
eigenvalues EBANDS = -559.04962409
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21032505 eV
energy without entropy = -90.23762857 energy(sigma->0) = -90.21942622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.3636127E-03 (-0.5426266E-05)
number of electron 49.9999952 magnetization
augmentation part 2.0556504 magnetization
Broyden mixing:
rms(total) = 0.83058E-03 rms(broyden)= 0.82981E-03
rms(prec ) = 0.11821E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9357
6.8592 3.7759 2.5038 2.2766 1.5100 1.1192 1.1192 0.9391 0.9391 1.0833
1.0833 0.9778 0.9778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.29752654
-Hartree energ DENC = -2942.06722258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48444726
PAW double counting = 5729.63739070 -5668.21608327
entropy T*S EENTRO = 0.02733217
eigenvalues EBANDS = -559.00923068
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21068866 eV
energy without entropy = -90.23802083 energy(sigma->0) = -90.21979939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.1487631E-03 (-0.1698115E-05)
number of electron 49.9999952 magnetization
augmentation part 2.0554815 magnetization
Broyden mixing:
rms(total) = 0.29946E-03 rms(broyden)= 0.29894E-03
rms(prec ) = 0.50049E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9569
7.3811 3.9800 2.5990 2.3141 1.7440 1.0932 1.0932 1.1562 1.1562 0.9968
0.9968 0.9316 0.9772 0.9772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.29752654
-Hartree energ DENC = -2942.08326879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48523189
PAW double counting = 5730.19864861 -5668.77765508
entropy T*S EENTRO = 0.02733591
eigenvalues EBANDS = -558.99380770
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21083742 eV
energy without entropy = -90.23817333 energy(sigma->0) = -90.21994939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 463
total energy-change (2. order) :-0.8529205E-04 (-0.1123621E-05)
number of electron 49.9999952 magnetization
augmentation part 2.0553801 magnetization
Broyden mixing:
rms(total) = 0.31470E-03 rms(broyden)= 0.31458E-03
rms(prec ) = 0.42064E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9937
7.6964 4.4500 2.5551 2.5551 1.8275 1.5564 1.1161 1.1161 0.9823 0.9823
1.1240 1.1240 0.9107 0.9546 0.9546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.29752654
-Hartree energ DENC = -2942.07944363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48549798
PAW double counting = 5730.15595212 -5668.73501537
entropy T*S EENTRO = 0.02733384
eigenvalues EBANDS = -558.99792540
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21092272 eV
energy without entropy = -90.23825656 energy(sigma->0) = -90.22003400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.3877978E-04 (-0.4327506E-06)
number of electron 49.9999952 magnetization
augmentation part 2.0553777 magnetization
Broyden mixing:
rms(total) = 0.20741E-03 rms(broyden)= 0.20739E-03
rms(prec ) = 0.27015E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0169
7.7715 4.8179 2.8479 2.5499 2.2534 1.6760 1.1080 1.1080 0.9926 0.9926
1.1221 1.1221 0.9312 0.9312 1.0228 1.0228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.29752654
-Hartree energ DENC = -2942.06761485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48497289
PAW double counting = 5729.59381718 -5668.17276085
entropy T*S EENTRO = 0.02733423
eigenvalues EBANDS = -559.00938784
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21096150 eV
energy without entropy = -90.23829573 energy(sigma->0) = -90.22007291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.1144504E-04 (-0.2187639E-06)
number of electron 49.9999952 magnetization
augmentation part 2.0554253 magnetization
Broyden mixing:
rms(total) = 0.56307E-04 rms(broyden)= 0.56199E-04
rms(prec ) = 0.84589E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0412
7.8072 5.0071 3.1228 2.6622 2.0946 1.8256 1.8256 1.1215 1.1215 0.9883
0.9883 1.1438 1.1438 0.9289 0.9289 0.9948 0.9948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.29752654
-Hartree energ DENC = -2942.06342584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48473889
PAW double counting = 5729.22219677 -5667.80102375
entropy T*S EENTRO = 0.02733330
eigenvalues EBANDS = -559.01347004
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21097294 eV
energy without entropy = -90.23830624 energy(sigma->0) = -90.22008404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.2026210E-05 (-0.7719775E-07)
number of electron 49.9999952 magnetization
augmentation part 2.0554253 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.29752654
-Hartree energ DENC = -2942.06439430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48474017
PAW double counting = 5729.22300786 -5667.80184164
entropy T*S EENTRO = 0.02733170
eigenvalues EBANDS = -559.01249650
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21097497 eV
energy without entropy = -90.23830667 energy(sigma->0) = -90.22008554
--------------------------------------------------------------------------------------------------------
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 -79.6190 2 -79.6202 3 -79.6135 4 -79.4655 5 -93.0538
6 -93.0565 7 -92.8969 8 -92.7401 9 -39.5879 10 -39.6120
11 -39.6081 12 -39.6837 13 -39.5421 14 -39.4039 15 -39.5207
16 -39.5032 17 -39.5702 18 -43.9905
E-fermi : -5.7005 XC(G=0): -2.6519 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1818 2.00000
2 -23.8818 2.00000
3 -23.5963 2.00000
4 -23.2606 2.00000
5 -14.0842 2.00000
6 -13.4241 2.00000
7 -12.5842 2.00000
8 -11.4930 2.00000
9 -10.4363 2.00000
10 -9.8370 2.00000
11 -9.3554 2.00000
12 -9.2625 2.00000
13 -8.8241 2.00000
14 -8.7593 2.00000
15 -8.3518 2.00000
16 -8.0526 2.00000
17 -7.7997 2.00000
18 -7.2340 2.00000
19 -7.1581 2.00000
20 -6.9274 2.00000
21 -6.6967 2.00000
22 -6.3642 2.00003
23 -6.1608 2.00537
24 -5.9241 2.06686
25 -5.8426 1.92694
26 -0.0457 0.00000
27 0.1983 0.00000
28 0.5106 0.00000
29 0.6437 0.00000
30 0.9683 0.00000
31 1.1477 0.00000
32 1.4154 0.00000
33 1.5154 0.00000
34 1.5821 0.00000
35 1.7672 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1824 2.00000
2 -23.8822 2.00000
3 -23.5968 2.00000
4 -23.2611 2.00000
5 -14.0844 2.00000
6 -13.4244 2.00000
7 -12.5847 2.00000
8 -11.4938 2.00000
9 -10.4351 2.00000
10 -9.8378 2.00000
11 -9.3585 2.00000
12 -9.2623 2.00000
13 -8.8234 2.00000
14 -8.7588 2.00000
15 -8.3521 2.00000
16 -8.0537 2.00000
17 -7.8005 2.00000
18 -7.2345 2.00000
19 -7.1587 2.00000
20 -6.9297 2.00000
21 -6.6971 2.00000
22 -6.3663 2.00003
23 -6.1614 2.00530
24 -5.9218 2.06588
25 -5.8467 1.94053
26 0.1461 0.00000
27 0.2719 0.00000
28 0.4974 0.00000
29 0.5672 0.00000
30 0.8513 0.00000
31 1.0105 0.00000
32 1.2650 0.00000
33 1.4408 0.00000
34 1.5917 0.00000
35 1.7220 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1822 2.00000
2 -23.8822 2.00000
3 -23.5967 2.00000
4 -23.2613 2.00000
5 -14.0839 2.00000
6 -13.4244 2.00000
7 -12.5863 2.00000
8 -11.4937 2.00000
9 -10.4314 2.00000
10 -9.8398 2.00000
11 -9.3586 2.00000
12 -9.2661 2.00000
13 -8.8241 2.00000
14 -8.7543 2.00000
15 -8.3534 2.00000
16 -8.0549 2.00000
17 -7.8033 2.00000
18 -7.2317 2.00000
19 -7.1594 2.00000
20 -6.9282 2.00000
21 -6.6967 2.00000
22 -6.3604 2.00003
23 -6.1652 2.00491
24 -5.9259 2.06757
25 -5.8392 1.91533
26 0.0149 0.00000
27 0.2573 0.00000
28 0.4632 0.00000
29 0.6989 0.00000
30 0.9339 0.00000
31 1.0525 0.00000
32 1.1395 0.00000
33 1.5655 0.00000
34 1.6731 0.00000
35 1.7454 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1823 2.00000
2 -23.8823 2.00000
3 -23.5967 2.00000
4 -23.2612 2.00000
5 -14.0844 2.00000
6 -13.4244 2.00000
7 -12.5847 2.00000
8 -11.4937 2.00000
9 -10.4363 2.00000
10 -9.8376 2.00000
11 -9.3557 2.00000
12 -9.2633 2.00000
13 -8.8242 2.00000
14 -8.7597 2.00000
15 -8.3515 2.00000
16 -8.0545 2.00000
17 -7.8000 2.00000
18 -7.2347 2.00000
19 -7.1587 2.00000
20 -6.9285 2.00000
21 -6.6974 2.00000
22 -6.3642 2.00003
23 -6.1616 2.00528
24 -5.9250 2.06721
25 -5.8438 1.93095
26 0.0194 0.00000
27 0.2176 0.00000
28 0.5434 0.00000
29 0.6938 0.00000
30 0.7492 0.00000
31 1.2774 0.00000
32 1.3453 0.00000
33 1.4094 0.00000
34 1.5618 0.00000
35 1.6773 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1821 2.00000
2 -23.8823 2.00000
3 -23.5967 2.00000
4 -23.2612 2.00000
5 -14.0839 2.00000
6 -13.4244 2.00000
7 -12.5863 2.00000
8 -11.4938 2.00000
9 -10.4298 2.00000
10 -9.8402 2.00000
11 -9.3612 2.00000
12 -9.2654 2.00000
13 -8.8231 2.00000
14 -8.7533 2.00000
15 -8.3533 2.00000
16 -8.0553 2.00000
17 -7.8034 2.00000
18 -7.2315 2.00000
19 -7.1594 2.00000
20 -6.9296 2.00000
21 -6.6964 2.00000
22 -6.3619 2.00003
23 -6.1651 2.00492
24 -5.9230 2.06642
25 -5.8424 1.92618
26 0.2096 0.00000
27 0.3025 0.00000
28 0.5268 0.00000
29 0.5825 0.00000
30 0.7983 0.00000
31 1.0530 0.00000
32 1.1808 0.00000
33 1.3590 0.00000
34 1.4603 0.00000
35 1.7016 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1822 2.00000
2 -23.8822 2.00000
3 -23.5967 2.00000
4 -23.2613 2.00000
5 -14.0839 2.00000
6 -13.4243 2.00000
7 -12.5863 2.00000
8 -11.4936 2.00000
9 -10.4310 2.00000
10 -9.8399 2.00000
11 -9.3585 2.00000
12 -9.2665 2.00000
13 -8.8238 2.00000
14 -8.7542 2.00000
15 -8.3527 2.00000
16 -8.0562 2.00000
17 -7.8031 2.00000
18 -7.2317 2.00000
19 -7.1590 2.00000
20 -6.9282 2.00000
21 -6.6965 2.00000
22 -6.3598 2.00003
23 -6.1656 2.00487
24 -5.9260 2.06762
25 -5.8398 1.91726
26 0.0414 0.00000
27 0.2754 0.00000
28 0.5381 0.00000
29 0.7045 0.00000
30 0.8883 0.00000
31 1.0002 0.00000
32 1.3119 0.00000
33 1.4456 0.00000
34 1.5197 0.00000
35 1.5899 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1823 2.00000
2 -23.8823 2.00000
3 -23.5966 2.00000
4 -23.2612 2.00000
5 -14.0845 2.00000
6 -13.4244 2.00000
7 -12.5848 2.00000
8 -11.4939 2.00000
9 -10.4347 2.00000
10 -9.8380 2.00000
11 -9.3584 2.00000
12 -9.2626 2.00000
13 -8.8231 2.00000
14 -8.7587 2.00000
15 -8.3516 2.00000
16 -8.0549 2.00000
17 -7.8003 2.00000
18 -7.2342 2.00000
19 -7.1586 2.00000
20 -6.9299 2.00000
21 -6.6969 2.00000
22 -6.3656 2.00003
23 -6.1613 2.00531
24 -5.9221 2.06603
25 -5.8471 1.94168
26 0.1389 0.00000
27 0.3169 0.00000
28 0.5527 0.00000
29 0.6835 0.00000
30 0.8407 0.00000
31 0.9969 0.00000
32 1.2408 0.00000
33 1.3751 0.00000
34 1.4749 0.00000
35 1.6460 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1818 2.00000
2 -23.8818 2.00000
3 -23.5963 2.00000
4 -23.2608 2.00000
5 -14.0837 2.00000
6 -13.4241 2.00000
7 -12.5861 2.00000
8 -11.4934 2.00000
9 -10.4293 2.00000
10 -9.8401 2.00000
11 -9.3609 2.00000
12 -9.2655 2.00000
13 -8.8224 2.00000
14 -8.7529 2.00000
15 -8.3523 2.00000
16 -8.0561 2.00000
17 -7.8029 2.00000
18 -7.2306 2.00000
19 -7.1583 2.00000
20 -6.9292 2.00000
21 -6.6956 2.00000
22 -6.3609 2.00003
23 -6.1649 2.00494
24 -5.9227 2.06628
25 -5.8423 1.92612
26 0.1979 0.00000
27 0.3291 0.00000
28 0.5691 0.00000
29 0.6156 0.00000
30 0.8684 0.00000
31 1.0975 0.00000
32 1.2132 0.00000
33 1.3460 0.00000
34 1.4561 0.00000
35 1.6328 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
13.669 -16.748 -0.039 -0.021 0.006 0.050 0.026 -0.007
-16.748 20.550 0.050 0.027 -0.007 -0.063 -0.034 0.009
-0.039 0.050 -10.242 0.018 -0.049 12.650 -0.024 0.065
-0.021 0.027 0.018 -10.238 0.059 -0.024 12.645 -0.079
0.006 -0.007 -0.049 0.059 -10.324 0.065 -0.079 12.759
0.050 -0.063 12.650 -0.024 0.065 -15.544 0.033 -0.088
0.026 -0.034 -0.024 12.645 -0.079 0.033 -15.536 0.106
-0.007 0.009 0.065 -0.079 12.759 -0.088 0.106 -15.690
total augmentation occupancy for first ion, spin component: 1
3.007 0.571 0.136 0.070 -0.020 0.055 0.029 -0.008
0.571 0.138 0.128 0.068 -0.018 0.025 0.013 -0.004
0.136 0.128 2.281 -0.039 0.097 0.289 -0.025 0.067
0.070 0.068 -0.039 2.276 -0.119 -0.025 0.283 -0.082
-0.020 -0.018 0.097 -0.119 2.446 0.067 -0.082 0.401
0.055 0.025 0.289 -0.025 0.067 0.041 -0.007 0.019
0.029 0.013 -0.025 0.283 -0.082 -0.007 0.041 -0.023
-0.008 -0.004 0.067 -0.082 0.401 0.019 -0.023 0.074
------------------------ 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 96.97934 1097.95141 -226.63534 -33.32535 -142.07117 -641.56947
Hartree 853.72195 1498.12079 590.22459 -16.19725 -81.46890 -470.11992
E(xc) -204.32683 -203.43015 -204.46526 -0.07446 -0.25195 -0.37089
Local -1538.77178 -3141.44845 -954.87728 41.24445 212.43168 1102.47133
n-local 15.32064 15.55539 16.45935 -0.68633 0.26737 0.77784
augment 7.95056 6.30400 7.90963 0.63553 0.58924 0.17640
Kinetic 758.32751 716.43626 761.22783 8.44281 10.32938 8.20230
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2655578 -2.9776955 -2.6234275 0.0394046 -0.1743452 -0.4324024
in kB -5.2320027 -4.7707963 -4.2031961 0.0631331 -0.2793319 -0.6927853
external PRESSURE = -4.7353317 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
-----------------------------------------------------------------------------------------------
-.473E+02 0.178E+03 0.677E+02 0.496E+02 -.195E+03 -.763E+02 -.218E+01 0.163E+02 0.865E+01 -.348E-04 -.381E-03 -.519E-04
-.520E+02 -.529E+02 0.104E+03 0.373E+02 0.514E+02 -.108E+03 0.148E+02 0.188E+01 0.384E+01 0.501E-04 -.121E-03 0.598E-04
0.630E+02 0.807E+02 -.166E+03 -.580E+02 -.862E+02 0.182E+03 -.506E+01 0.524E+01 -.150E+02 -.598E-04 -.210E-03 -.859E-04
0.510E+02 -.133E+03 0.314E+02 -.216E+02 0.118E+03 -.416E+02 -.293E+02 0.155E+02 0.103E+02 -.429E-05 0.949E-04 0.944E-04
0.981E+02 0.150E+03 -.827E+00 -.100E+03 -.153E+03 0.302E+00 0.246E+01 0.252E+01 0.351E+00 0.140E-03 -.199E-03 -.181E-03
-.163E+03 0.644E+02 0.379E+02 0.167E+03 -.653E+02 -.386E+02 -.403E+01 0.751E+00 0.680E+00 -.405E-04 -.552E-03 0.852E-04
0.958E+02 -.696E+02 -.155E+03 -.965E+02 0.719E+02 0.156E+03 0.724E+00 -.211E+01 -.205E+01 -.415E-04 0.334E-04 0.526E-04
-.546E+02 -.145E+03 0.491E+02 0.557E+02 0.149E+03 -.499E+02 -.116E+01 -.389E+01 0.791E+00 0.553E-05 0.425E-03 -.447E-05
0.501E+01 0.443E+02 -.252E+02 -.477E+01 -.469E+02 0.269E+02 -.266E+00 0.267E+01 -.168E+01 0.291E-06 -.201E-04 -.282E-04
0.421E+02 0.193E+02 0.297E+02 -.445E+02 -.195E+02 -.318E+02 0.230E+01 0.248E+00 0.216E+01 0.158E-04 -.306E-04 -.186E-05
-.304E+02 0.221E+02 0.404E+02 0.317E+02 -.234E+02 -.432E+02 -.128E+01 0.120E+01 0.268E+01 0.421E-05 -.691E-04 0.694E-05
-.447E+02 0.729E+01 -.271E+02 0.469E+02 -.722E+01 0.295E+02 -.219E+01 0.700E-02 -.226E+01 0.123E-04 -.500E-04 -.200E-05
0.471E+02 -.907E+01 -.206E+02 -.501E+02 0.925E+01 0.212E+02 0.307E+01 -.231E+00 -.531E+00 -.989E-05 -.113E-04 0.376E-05
-.145E+02 -.201E+02 -.469E+02 0.163E+02 0.211E+02 0.495E+02 -.189E+01 -.983E+00 -.244E+01 -.406E-05 0.113E-04 0.478E-05
0.177E+02 -.366E+02 0.133E+02 -.198E+02 0.378E+02 -.131E+02 0.253E+01 -.145E+01 -.347E+00 0.238E-05 0.651E-04 0.755E-05
-.181E+02 -.198E+02 0.382E+02 0.191E+02 0.203E+02 -.407E+02 -.103E+01 -.637E+00 0.276E+01 -.362E-07 0.547E-04 -.306E-05
-.316E+02 -.260E+02 -.201E+02 0.333E+02 0.269E+02 0.219E+02 -.186E+01 -.104E+01 -.210E+01 -.152E-04 0.459E-04 -.654E-05
0.573E+02 -.842E+02 0.401E+02 -.615E+02 0.909E+02 -.437E+02 0.399E+01 -.660E+01 0.370E+01 -.321E-05 0.534E-04 -.419E-06
-----------------------------------------------------------------------------------------------
0.204E+02 -.293E+02 -.952E+01 0.924E-13 -.284E-13 0.568E-13 -.204E+02 0.294E+02 0.951E+01 0.172E-04 -.860E-03 -.502E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64277 2.47203 4.86241 0.120870 0.159587 0.089627
5.35458 4.96039 4.12259 0.084644 0.383074 -0.041743
3.02756 3.54320 6.77210 -0.126218 -0.248995 0.137457
3.01531 5.91925 5.71311 0.056027 -0.099899 0.078141
3.25240 2.30947 5.73068 0.212889 -0.221720 -0.174079
5.88945 3.45149 4.43010 -0.114343 -0.145109 -0.070800
2.58375 5.09152 7.06963 0.034548 0.161261 -0.210691
5.53799 6.60002 3.99449 -0.144669 0.217730 -0.004070
3.37142 1.05312 6.52249 -0.018396 0.048850 0.018410
2.15887 2.20058 4.72939 -0.143367 0.072879 0.038418
6.48072 2.89427 3.19144 0.008320 -0.082692 -0.128162
6.91732 3.45963 5.50569 -0.013153 0.073301 0.136524
1.11641 5.20256 7.32655 0.067986 -0.043135 0.048499
3.42670 5.54158 8.19750 -0.069833 0.035546 0.199410
4.22645 7.33947 4.15574 0.434298 -0.230997 -0.191618
6.06544 6.91379 2.61815 0.007324 -0.074640 0.229404
6.48860 7.11316 5.05008 -0.138510 -0.148267 -0.210443
2.54514 6.65965 5.31845 -0.258416 0.143226 0.055715
-----------------------------------------------------------------------------------
total drift: 0.020931 0.002063 -0.005212
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2109749677 eV
energy without entropy= -90.2383066704 energy(sigma->0) = -90.22008554
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.971 0.005 4.212
2 1.232 2.977 0.005 4.214
3 1.234 2.986 0.005 4.224
4 1.240 2.969 0.010 4.219
5 0.670 0.958 0.311 1.939
6 0.669 0.962 0.314 1.945
7 0.674 0.964 0.306 1.944
8 0.682 0.955 0.196 1.833
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 0.154
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.154 0.001 0.000 0.155
15 0.149 0.001 0.000 0.150
16 0.149 0.001 0.000 0.150
17 0.148 0.001 0.000 0.149
18 0.155 0.006 0.000 0.162
--------------------------------------------------
tot 9.15 15.75 1.15 26.06
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): 161.488
User time (sec): 160.613
System time (sec): 0.876
Elapsed time (sec): 161.549
Maximum memory used (kb): 888892.
Average memory used (kb): N/A
Minor page faults: 166312
Major page faults: 0
Voluntary context switches: 2795