./iterations/neb0_image03_iter29_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 21:49:05
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 0.470 0.233 0.480- 5 1.64 6 1.65
2 0.535 0.478 0.385- 6 1.65 8 1.66
3 0.333 0.377 0.659- 7 1.64 5 1.65
4 0.311 0.628 0.586- 18 0.95 7 1.65
5 0.332 0.240 0.568- 10 1.48 9 1.49 1 1.64 3 1.65
6 0.593 0.332 0.434- 11 1.50 12 1.51 2 1.65 1 1.65
7 0.274 0.522 0.708- 13 1.47 14 1.48 3 1.64 4 1.65
8 0.524 0.643 0.389- 17 1.47 15 1.47 16 1.48 2 1.66
9 0.327 0.120 0.655- 5 1.49
10 0.215 0.242 0.476- 5 1.48
11 0.665 0.250 0.329- 6 1.50
12 0.688 0.338 0.550- 6 1.51
13 0.128 0.510 0.719- 7 1.47
14 0.341 0.553 0.836- 7 1.48
15 0.390 0.704 0.379- 8 1.47
16 0.592 0.696 0.269- 8 1.48
17 0.575 0.682 0.521- 8 1.47
18 0.317 0.723 0.588- 4 0.95
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)
0.470021370 0.232741960 0.479800730
0.535261890 0.477743980 0.385172290
0.332719520 0.377199320 0.659439640
0.311260850 0.627903720 0.585878560
0.331948520 0.240277180 0.567613510
0.593477710 0.331599520 0.433575110
0.274327800 0.522459810 0.707726490
0.523616700 0.643174740 0.389345470
0.326585650 0.119701080 0.655300530
0.215335980 0.241776910 0.475786470
0.664820310 0.250179990 0.329260520
0.688262780 0.338157470 0.550297250
0.127996460 0.510365320 0.719151050
0.340794120 0.553004300 0.836428340
0.390152370 0.704460430 0.378557110
0.591622510 0.696309630 0.268592920
0.575048940 0.682472500 0.520812800
0.316832660 0.722990100 0.588319200
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)
0.47002137 0.23274196 0.47980073
0.53526189 0.47774398 0.38517229
0.33271952 0.37719932 0.65943964
0.31126085 0.62790372 0.58587856
0.33194852 0.24027718 0.56761351
0.59347771 0.33159952 0.43357511
0.27432780 0.52245981 0.70772649
0.52361670 0.64317474 0.38934547
0.32658565 0.11970108 0.65530053
0.21533598 0.24177691 0.47578647
0.66482031 0.25017999 0.32926052
0.68826278 0.33815747 0.55029725
0.12799646 0.51036532 0.71915105
0.34079412 0.55300430 0.83642834
0.39015237 0.70446043 0.37855711
0.59162251 0.69630963 0.26859292
0.57504894 0.68247250 0.52081280
0.31683266 0.72299010 0.58831920
position of ions in cartesian coordinates (Angst):
4.70021370 2.32741960 4.79800730
5.35261890 4.77743980 3.85172290
3.32719520 3.77199320 6.59439640
3.11260850 6.27903720 5.85878560
3.31948520 2.40277180 5.67613510
5.93477710 3.31599520 4.33575110
2.74327800 5.22459810 7.07726490
5.23616700 6.43174740 3.89345470
3.26585650 1.19701080 6.55300530
2.15335980 2.41776910 4.75786470
6.64820310 2.50179990 3.29260520
6.88262780 3.38157470 5.50297250
1.27996460 5.10365320 7.19151050
3.40794120 5.53004300 8.36428340
3.90152370 7.04460430 3.78557110
5.91622510 6.96309630 2.68592920
5.75048940 6.82472500 5.20812800
3.16832660 7.22990100 5.88319200
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
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 : 632
total energy-change (2. order) : 0.3679409E+03 (-0.1432472E+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 = 978.20729581
-Hartree energ DENC = -2771.35916009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06229319
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00982028
eigenvalues EBANDS = -271.68455351
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.94087312 eV
energy without entropy = 367.95069339 energy(sigma->0) = 367.94414654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3639506E+03 (-0.3507724E+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 = 978.20729581
-Hartree energ DENC = -2771.35916009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06229319
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145513
eigenvalues EBANDS = -635.64647437
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.99022767 eV
energy without entropy = 3.98877254 energy(sigma->0) = 3.98974263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9936391E+02 (-0.9903070E+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 = 978.20729581
-Hartree energ DENC = -2771.35916009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06229319
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01642424
eigenvalues EBANDS = -735.02535730
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.37368616 eV
energy without entropy = -95.39011039 energy(sigma->0) = -95.37916090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4555825E+01 (-0.4543946E+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 = 978.20729581
-Hartree energ DENC = -2771.35916009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06229319
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01974667
eigenvalues EBANDS = -739.58450487
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.92951130 eV
energy without entropy = -99.94925797 energy(sigma->0) = -99.93609352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8727354E-01 (-0.8722528E-01)
number of electron 50.0000037 magnetization
augmentation part 2.6834790 magnetization
Broyden mixing:
rms(total) = 0.22257E+01 rms(broyden)= 0.22245E+01
rms(prec ) = 0.27398E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.20729581
-Hartree energ DENC = -2771.35916009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06229319
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01933678
eigenvalues EBANDS = -739.67136852
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.01678484 eV
energy without entropy = -100.03612161 energy(sigma->0) = -100.02323043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8674307E+01 (-0.3072277E+01)
number of electron 50.0000032 magnetization
augmentation part 2.1239293 magnetization
Broyden mixing:
rms(total) = 0.11647E+01 rms(broyden)= 0.11643E+01
rms(prec ) = 0.13019E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1739
1.1739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.20729581
-Hartree energ DENC = -2874.77817505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.78041625
PAW double counting = 3099.95101412 -3038.38005583
entropy T*S EENTRO = 0.02490566
eigenvalues EBANDS = -632.78302955
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34247740 eV
energy without entropy = -91.36738307 energy(sigma->0) = -91.35077929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8564942E+00 (-0.1837074E+00)
number of electron 50.0000032 magnetization
augmentation part 2.0337974 magnetization
Broyden mixing:
rms(total) = 0.48286E+00 rms(broyden)= 0.48279E+00
rms(prec ) = 0.59353E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2669
1.1453 1.3886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.20729581
-Hartree energ DENC = -2901.77675495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.89253681
PAW double counting = 4724.77043889 -4663.33259945
entropy T*S EENTRO = 0.02406562
eigenvalues EBANDS = -606.90611712
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48598319 eV
energy without entropy = -90.51004880 energy(sigma->0) = -90.49400506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4075550E+00 (-0.5900920E-01)
number of electron 50.0000032 magnetization
augmentation part 2.0572237 magnetization
Broyden mixing:
rms(total) = 0.16588E+00 rms(broyden)= 0.16586E+00
rms(prec ) = 0.23151E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4637
2.1801 1.1055 1.1055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.20729581
-Hartree energ DENC = -2917.17009465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.13515505
PAW double counting = 5432.89863323 -5371.46693312
entropy T*S EENTRO = 0.02223031
eigenvalues EBANDS = -592.33986598
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07842815 eV
energy without entropy = -90.10065846 energy(sigma->0) = -90.08583826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9473977E-01 (-0.1423063E-01)
number of electron 50.0000031 magnetization
augmentation part 2.0605249 magnetization
Broyden mixing:
rms(total) = 0.44054E-01 rms(broyden)= 0.44032E-01
rms(prec ) = 0.91184E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5083
2.3642 1.1091 1.1091 1.4508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.20729581
-Hartree energ DENC = -2933.58604474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.16038691
PAW double counting = 5720.23622330 -5658.86220111
entropy T*S EENTRO = 0.02171435
eigenvalues EBANDS = -576.79621410
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.98368838 eV
energy without entropy = -90.00540273 energy(sigma->0) = -89.99092650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8425416E-02 (-0.4927777E-02)
number of electron 50.0000031 magnetization
augmentation part 2.0496964 magnetization
Broyden mixing:
rms(total) = 0.33429E-01 rms(broyden)= 0.33416E-01
rms(prec ) = 0.58235E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5847
2.3472 2.3472 0.9386 1.1454 1.1454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.20729581
-Hartree energ DENC = -2942.90895596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54525339
PAW double counting = 5756.91330535 -5695.55482311
entropy T*S EENTRO = 0.02099028
eigenvalues EBANDS = -567.83347992
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.97526297 eV
energy without entropy = -89.99625325 energy(sigma->0) = -89.98225973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4340067E-02 (-0.9885503E-03)
number of electron 50.0000031 magnetization
augmentation part 2.0546568 magnetization
Broyden mixing:
rms(total) = 0.12158E-01 rms(broyden)= 0.12154E-01
rms(prec ) = 0.31667E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5735
2.6388 2.2256 0.9501 1.2811 1.1728 1.1728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.20729581
-Hartree energ DENC = -2944.26798343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47820977
PAW double counting = 5691.54277573 -5630.14215760
entropy T*S EENTRO = 0.02047600
eigenvalues EBANDS = -566.45337051
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.97960304 eV
energy without entropy = -90.00007904 energy(sigma->0) = -89.98642837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2715317E-02 (-0.4625551E-03)
number of electron 50.0000031 magnetization
augmentation part 2.0562860 magnetization
Broyden mixing:
rms(total) = 0.13149E-01 rms(broyden)= 0.13145E-01
rms(prec ) = 0.23708E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5536
2.7569 2.6161 0.9511 1.1805 1.1805 1.0949 1.0949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.20729581
-Hartree energ DENC = -2947.00262279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56431460
PAW double counting = 5697.43583452 -5636.02781778
entropy T*S EENTRO = 0.02008720
eigenvalues EBANDS = -563.81456111
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.98231835 eV
energy without entropy = -90.00240555 energy(sigma->0) = -89.98901409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.3169387E-02 (-0.2237251E-03)
number of electron 50.0000031 magnetization
augmentation part 2.0535565 magnetization
Broyden mixing:
rms(total) = 0.73038E-02 rms(broyden)= 0.73005E-02
rms(prec ) = 0.14702E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7273
3.8346 2.3774 2.3774 0.9481 1.1038 1.1038 1.0367 1.0367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.20729581
-Hartree energ DENC = -2948.22934929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57326140
PAW double counting = 5690.35747786 -5628.94850882
entropy T*S EENTRO = 0.01944511
eigenvalues EBANDS = -562.60026100
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.98548774 eV
energy without entropy = -90.00493285 energy(sigma->0) = -89.99196944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3477801E-02 (-0.1199877E-03)
number of electron 50.0000031 magnetization
augmentation part 2.0529219 magnetization
Broyden mixing:
rms(total) = 0.61883E-02 rms(broyden)= 0.61868E-02
rms(prec ) = 0.94573E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7383
4.5453 2.4557 2.4557 1.1696 1.1696 1.0889 0.8789 0.9406 0.9406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.20729581
-Hartree energ DENC = -2949.70545385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60877033
PAW double counting = 5699.40415886 -5637.99298674
entropy T*S EENTRO = 0.01881860
eigenvalues EBANDS = -561.16471974
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.98896554 eV
energy without entropy = -90.00778414 energy(sigma->0) = -89.99523841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.2287945E-02 (-0.3428432E-04)
number of electron 50.0000031 magnetization
augmentation part 2.0528320 magnetization
Broyden mixing:
rms(total) = 0.38114E-02 rms(broyden)= 0.38106E-02
rms(prec ) = 0.59370E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8175
5.4467 2.6708 2.2175 1.5894 1.0733 1.0733 1.1312 1.1312 0.9209 0.9209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.20729581
-Hartree energ DENC = -2949.99695956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60917929
PAW double counting = 5696.72855572 -5635.31896316
entropy T*S EENTRO = 0.01858361
eigenvalues EBANDS = -560.87409640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99125349 eV
energy without entropy = -90.00983710 energy(sigma->0) = -89.99744802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1446661E-02 (-0.5353414E-04)
number of electron 50.0000031 magnetization
augmentation part 2.0544164 magnetization
Broyden mixing:
rms(total) = 0.31293E-02 rms(broyden)= 0.31262E-02
rms(prec ) = 0.44305E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9022
6.2493 3.0026 2.4905 1.8779 1.0402 1.0402 1.1410 1.1410 1.0164 0.9628
0.9628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.20729581
-Hartree energ DENC = -2949.82641618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59042319
PAW double counting = 5691.34512197 -5629.93238251
entropy T*S EENTRO = 0.01848254
eigenvalues EBANDS = -561.03037617
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99270015 eV
energy without entropy = -90.01118269 energy(sigma->0) = -89.99886099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.7808703E-03 (-0.9125853E-05)
number of electron 50.0000031 magnetization
augmentation part 2.0542404 magnetization
Broyden mixing:
rms(total) = 0.21187E-02 rms(broyden)= 0.21184E-02
rms(prec ) = 0.27032E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9168
6.6267 3.2088 2.4213 2.2162 1.1057 1.1057 1.2639 1.1469 1.1469 0.9418
0.9418 0.8758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.20729581
-Hartree energ DENC = -2949.92981695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59314046
PAW double counting = 5694.29633494 -5632.88497338
entropy T*S EENTRO = 0.01829937
eigenvalues EBANDS = -560.92891247
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99348102 eV
energy without entropy = -90.01178039 energy(sigma->0) = -89.99958081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3344404E-03 (-0.1034109E-04)
number of electron 50.0000031 magnetization
augmentation part 2.0540787 magnetization
Broyden mixing:
rms(total) = 0.89288E-03 rms(broyden)= 0.89158E-03
rms(prec ) = 0.12316E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9696
7.1471 3.8846 2.6023 2.1290 1.6915 1.0697 1.0697 1.0950 1.0950 0.9226
0.9226 0.9881 0.9881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.20729581
-Hartree energ DENC = -2949.89076996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59055967
PAW double counting = 5695.37516134 -5633.96362878
entropy T*S EENTRO = 0.01816681
eigenvalues EBANDS = -560.96575154
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99381546 eV
energy without entropy = -90.01198226 energy(sigma->0) = -89.99987106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1066719E-03 (-0.1158738E-05)
number of electron 50.0000031 magnetization
augmentation part 2.0538999 magnetization
Broyden mixing:
rms(total) = 0.55363E-03 rms(broyden)= 0.55340E-03
rms(prec ) = 0.78179E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9882
7.5014 4.0782 2.6592 2.1211 2.1211 1.1116 1.1116 1.1235 1.1235 1.0517
1.0517 1.0508 0.8645 0.8645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.20729581
-Hartree energ DENC = -2949.91640757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59249247
PAW double counting = 5696.80493961 -5635.39394151
entropy T*S EENTRO = 0.01813950
eigenvalues EBANDS = -560.94159162
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99392213 eV
energy without entropy = -90.01206162 energy(sigma->0) = -89.99996863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.7978598E-04 (-0.1514218E-05)
number of electron 50.0000031 magnetization
augmentation part 2.0537342 magnetization
Broyden mixing:
rms(total) = 0.55304E-03 rms(broyden)= 0.55279E-03
rms(prec ) = 0.71806E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9921
7.7994 4.4061 2.6931 2.5347 2.0566 1.4153 1.0901 1.0901 1.1253 1.1253
0.9019 0.8999 0.8999 0.9221 0.9221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.20729581
-Hartree energ DENC = -2949.91471425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59284505
PAW double counting = 5696.95720703 -5635.54629114
entropy T*S EENTRO = 0.01811510
eigenvalues EBANDS = -560.94361070
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99400192 eV
energy without entropy = -90.01211701 energy(sigma->0) = -90.00004028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.2420031E-04 (-0.5125629E-06)
number of electron 50.0000031 magnetization
augmentation part 2.0537874 magnetization
Broyden mixing:
rms(total) = 0.37433E-03 rms(broyden)= 0.37422E-03
rms(prec ) = 0.47896E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9761
7.8906 4.5858 2.6976 2.6976 2.0694 1.6171 1.0957 1.0957 1.0661 1.0661
1.1004 1.1004 0.9044 0.9044 0.8973 0.8296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.20729581
-Hartree energ DENC = -2949.89298425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59177319
PAW double counting = 5696.43577392 -5635.02456689
entropy T*S EENTRO = 0.01808836
eigenvalues EBANDS = -560.96455746
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99402612 eV
energy without entropy = -90.01211448 energy(sigma->0) = -90.00005557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1019551E-04 (-0.3639613E-06)
number of electron 50.0000031 magnetization
augmentation part 2.0538633 magnetization
Broyden mixing:
rms(total) = 0.16745E-03 rms(broyden)= 0.16725E-03
rms(prec ) = 0.24280E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9513
7.9321 4.7958 2.8115 2.6035 2.0777 1.6566 1.1311 1.1311 1.0222 1.0222
1.1055 1.1055 1.0419 1.0419 0.8933 0.9002 0.9002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.20729581
-Hartree energ DENC = -2949.88464659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59123164
PAW double counting = 5695.91438220 -5634.50301625
entropy T*S EENTRO = 0.01805146
eigenvalues EBANDS = -560.97248577
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99403631 eV
energy without entropy = -90.01208777 energy(sigma->0) = -90.00005346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2493552E-05 (-0.1354026E-06)
number of electron 50.0000031 magnetization
augmentation part 2.0538633 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.20729581
-Hartree energ DENC = -2949.88505253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59124281
PAW double counting = 5695.82150737 -5634.41011690
entropy T*S EENTRO = 0.01804143
eigenvalues EBANDS = -560.97210800
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99403880 eV
energy without entropy = -90.01208024 energy(sigma->0) = -90.00005262
--------------------------------------------------------------------------------------------------------
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 -79.5439 2 -79.6445 3 -79.6116 4 -79.7736 5 -93.0798
6 -93.0793 7 -93.0503 8 -92.5827 9 -39.6717 10 -39.6110
11 -39.4675 12 -39.4203 13 -39.6237 14 -39.7297 15 -39.5057
16 -39.4821 17 -39.6814 18 -44.3776
E-fermi : -5.6319 XC(G=0): -2.6251 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3192 2.00000
2 -23.9685 2.00000
3 -23.5841 2.00000
4 -23.2476 2.00000
5 -14.1045 2.00000
6 -13.4948 2.00000
7 -12.6842 2.00000
8 -11.5430 2.00000
9 -10.4556 2.00000
10 -10.0252 2.00000
11 -9.3718 2.00000
12 -9.3190 2.00000
13 -8.8306 2.00000
14 -8.6297 2.00000
15 -8.4011 2.00000
16 -8.1940 2.00000
17 -7.8355 2.00000
18 -7.2740 2.00000
19 -7.2141 2.00000
20 -6.9679 2.00000
21 -6.8174 2.00000
22 -6.2768 2.00005
23 -6.0915 2.00544
24 -6.0347 2.01528
25 -5.7904 1.97617
26 -0.0508 0.00000
27 0.1191 0.00000
28 0.4355 0.00000
29 0.6416 0.00000
30 0.8660 0.00000
31 1.2293 0.00000
32 1.3845 0.00000
33 1.4320 0.00000
34 1.6274 0.00000
35 1.8309 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3198 2.00000
2 -23.9689 2.00000
3 -23.5846 2.00000
4 -23.2481 2.00000
5 -14.1048 2.00000
6 -13.4951 2.00000
7 -12.6846 2.00000
8 -11.5435 2.00000
9 -10.4547 2.00000
10 -10.0256 2.00000
11 -9.3734 2.00000
12 -9.3200 2.00000
13 -8.8306 2.00000
14 -8.6290 2.00000
15 -8.4014 2.00000
16 -8.1944 2.00000
17 -7.8366 2.00000
18 -7.2749 2.00000
19 -7.2154 2.00000
20 -6.9700 2.00000
21 -6.8186 2.00000
22 -6.2780 2.00005
23 -6.0920 2.00539
24 -6.0306 2.01633
25 -5.7957 1.98949
26 0.0018 0.00000
27 0.2231 0.00000
28 0.4474 0.00000
29 0.6744 0.00000
30 0.7739 0.00000
31 1.0176 0.00000
32 1.3056 0.00000
33 1.3929 0.00000
34 1.6908 0.00000
35 1.8547 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3197 2.00000
2 -23.9689 2.00000
3 -23.5846 2.00000
4 -23.2481 2.00000
5 -14.1036 2.00000
6 -13.4953 2.00000
7 -12.6874 2.00000
8 -11.5433 2.00000
9 -10.4510 2.00000
10 -10.0251 2.00000
11 -9.3719 2.00000
12 -9.3258 2.00000
13 -8.8297 2.00000
14 -8.6312 2.00000
15 -8.4031 2.00000
16 -8.1956 2.00000
17 -7.8371 2.00000
18 -7.2739 2.00000
19 -7.2111 2.00000
20 -6.9648 2.00000
21 -6.8167 2.00000
22 -6.2804 2.00005
23 -6.0914 2.00546
24 -6.0356 2.01507
25 -5.7868 1.96650
26 -0.0519 0.00000
27 0.1660 0.00000
28 0.3739 0.00000
29 0.6625 0.00000
30 0.9341 0.00000
31 1.0529 0.00000
32 1.1434 0.00000
33 1.5319 0.00000
34 1.6233 0.00000
35 1.6539 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3198 2.00000
2 -23.9689 2.00000
3 -23.5847 2.00000
4 -23.2480 2.00000
5 -14.1049 2.00000
6 -13.4950 2.00000
7 -12.6846 2.00000
8 -11.5435 2.00000
9 -10.4553 2.00000
10 -10.0258 2.00000
11 -9.3729 2.00000
12 -9.3189 2.00000
13 -8.8312 2.00000
14 -8.6300 2.00000
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17 -7.8373 2.00000
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19 -7.2153 2.00000
20 -6.9687 2.00000
21 -6.8170 2.00000
22 -6.2780 2.00005
23 -6.0913 2.00546
24 -6.0360 2.01497
25 -5.7918 1.97970
26 -0.0178 0.00000
27 0.2237 0.00000
28 0.4437 0.00000
29 0.6175 0.00000
30 0.7823 0.00000
31 1.1755 0.00000
32 1.3435 0.00000
33 1.4369 0.00000
34 1.4799 0.00000
35 1.7799 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3197 2.00000
2 -23.9690 2.00000
3 -23.5845 2.00000
4 -23.2481 2.00000
5 -14.1036 2.00000
6 -13.4953 2.00000
7 -12.6874 2.00000
8 -11.5434 2.00000
9 -10.4498 2.00000
10 -10.0251 2.00000
11 -9.3730 2.00000
12 -9.3265 2.00000
13 -8.8292 2.00000
14 -8.6300 2.00000
15 -8.4029 2.00000
16 -8.1956 2.00000
17 -7.8377 2.00000
18 -7.2738 2.00000
19 -7.2117 2.00000
20 -6.9660 2.00000
21 -6.8174 2.00000
22 -6.2810 2.00004
23 -6.0911 2.00548
24 -6.0305 2.01635
25 -5.7917 1.97958
26 -0.0203 0.00000
27 0.2475 0.00000
28 0.4837 0.00000
29 0.5764 0.00000
30 0.8549 0.00000
31 1.1433 0.00000
32 1.2114 0.00000
33 1.2735 0.00000
34 1.4886 0.00000
35 1.6851 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3198 2.00000
2 -23.9688 2.00000
3 -23.5847 2.00000
4 -23.2481 2.00000
5 -14.1036 2.00000
6 -13.4952 2.00000
7 -12.6875 2.00000
8 -11.5434 2.00000
9 -10.4504 2.00000
10 -10.0254 2.00000
11 -9.3726 2.00000
12 -9.3254 2.00000
13 -8.8298 2.00000
14 -8.6311 2.00000
15 -8.4024 2.00000
16 -8.1955 2.00000
17 -7.8381 2.00000
18 -7.2738 2.00000
19 -7.2116 2.00000
20 -6.9647 2.00000
21 -6.8155 2.00000
22 -6.2812 2.00004
23 -6.0907 2.00553
24 -6.0359 2.01497
25 -5.7875 1.96825
26 -0.0094 0.00000
27 0.1899 0.00000
28 0.4118 0.00000
29 0.7002 0.00000
30 0.8669 0.00000
31 1.0155 0.00000
32 1.2306 0.00000
33 1.4187 0.00000
34 1.4906 0.00000
35 1.6607 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3196 2.00000
2 -23.9689 2.00000
3 -23.5845 2.00000
4 -23.2481 2.00000
5 -14.1048 2.00000
6 -13.4950 2.00000
7 -12.6846 2.00000
8 -11.5436 2.00000
9 -10.4542 2.00000
10 -10.0258 2.00000
11 -9.3740 2.00000
12 -9.3195 2.00000
13 -8.8306 2.00000
14 -8.6288 2.00000
15 -8.4009 2.00000
16 -8.1944 2.00000
17 -7.8378 2.00000
18 -7.2747 2.00000
19 -7.2155 2.00000
20 -6.9699 2.00000
21 -6.8176 2.00000
22 -6.2785 2.00005
23 -6.0912 2.00547
24 -6.0310 2.01624
25 -5.7964 1.99111
26 0.0149 0.00000
27 0.2752 0.00000
28 0.5280 0.00000
29 0.6500 0.00000
30 0.8958 0.00000
31 0.9902 0.00000
32 1.1990 0.00000
33 1.3195 0.00000
34 1.5782 0.00000
35 1.6803 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3192 2.00000
2 -23.9685 2.00000
3 -23.5841 2.00000
4 -23.2477 2.00000
5 -14.1034 2.00000
6 -13.4950 2.00000
7 -12.6871 2.00000
8 -11.5431 2.00000
9 -10.4491 2.00000
10 -10.0250 2.00000
11 -9.3734 2.00000
12 -9.3258 2.00000
13 -8.8289 2.00000
14 -8.6295 2.00000
15 -8.4019 2.00000
16 -8.1951 2.00000
17 -7.8383 2.00000
18 -7.2730 2.00000
19 -7.2112 2.00000
20 -6.9653 2.00000
21 -6.8157 2.00000
22 -6.2811 2.00004
23 -6.0901 2.00560
24 -6.0305 2.01636
25 -5.7916 1.97942
26 0.0121 0.00000
27 0.2613 0.00000
28 0.4782 0.00000
29 0.6009 0.00000
30 0.9759 0.00000
31 1.1523 0.00000
32 1.2050 0.00000
33 1.3082 0.00000
34 1.4764 0.00000
35 1.6574 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
13.654 -16.729 -0.050 -0.021 0.010 0.063 0.026 -0.012
-16.729 20.525 0.063 0.026 -0.012 -0.080 -0.033 0.016
-0.050 0.063 -10.227 0.014 -0.038 12.629 -0.018 0.051
-0.021 0.026 0.014 -10.224 0.061 -0.018 12.625 -0.082
0.010 -0.012 -0.038 0.061 -10.308 0.051 -0.082 12.738
0.063 -0.080 12.629 -0.018 0.051 -15.514 0.025 -0.068
0.026 -0.033 -0.018 12.625 -0.082 0.025 -15.509 0.110
-0.012 0.016 0.051 -0.082 12.738 -0.068 0.110 -15.660
total augmentation occupancy for first ion, spin component: 1
3.008 0.571 0.172 0.072 -0.032 0.070 0.029 -0.013
0.571 0.141 0.162 0.067 -0.031 0.032 0.013 -0.006
0.172 0.162 2.278 -0.024 0.071 0.290 -0.018 0.052
0.072 0.067 -0.024 2.287 -0.122 -0.018 0.288 -0.084
-0.032 -0.031 0.071 -0.122 2.448 0.051 -0.084 0.402
0.070 0.032 0.290 -0.018 0.051 0.041 -0.005 0.015
0.029 0.013 -0.018 0.288 -0.084 -0.005 0.042 -0.023
-0.013 -0.006 0.052 -0.084 0.402 0.015 -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 -80.33757 1202.83536 -144.29260 -83.84918 -61.55296 -647.75586
Hartree 711.63135 1560.61069 677.65079 -60.42003 -38.37004 -465.32496
E(xc) -204.61513 -203.32874 -204.59087 0.00409 -0.04774 -0.43141
Local -1225.90982 -3297.01708 -1130.13841 144.31544 99.22886 1100.29314
n-local 16.18380 15.36180 15.93386 -1.54657 -0.81562 0.53545
augment 8.22504 5.57094 8.30423 0.13102 0.10990 0.44142
Kinetic 766.24548 703.81153 767.74444 3.20039 2.03656 11.25883
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.0437934 -4.6224409 -1.8555172 1.8351678 0.5889519 -0.9833853
in kB -1.6723421 -7.4059699 -2.9728676 2.9402642 0.9436055 -1.5755577
external PRESSURE = -4.0170599 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
-----------------------------------------------------------------------------------------------
-.415E+02 0.195E+03 0.621E+02 0.455E+02 -.215E+03 -.706E+02 -.409E+01 0.204E+02 0.840E+01 -.331E-03 -.141E-03 0.330E-03
-.561E+02 -.394E+02 0.138E+03 0.472E+02 0.363E+02 -.148E+03 0.895E+01 0.273E+01 0.998E+01 -.152E-03 0.114E-02 0.183E-03
0.330E+02 0.591E+02 -.145E+03 -.212E+02 -.614E+02 0.153E+03 -.119E+02 0.195E+01 -.840E+01 -.568E-03 0.111E-02 0.773E-03
0.710E+02 -.132E+03 0.242E+02 -.666E+02 0.110E+03 -.500E+02 -.449E+01 0.209E+02 0.260E+02 -.590E-03 0.843E-03 0.106E-02
0.117E+03 0.139E+03 -.148E+02 -.120E+03 -.141E+03 0.138E+02 0.239E+01 0.242E+01 0.114E+01 -.495E-04 0.383E-03 0.372E-03
-.168E+03 0.541E+02 0.376E+02 0.172E+03 -.571E+02 -.361E+02 -.355E+01 0.272E+01 -.130E+01 -.170E-03 0.456E-05 0.232E-03
0.950E+02 -.527E+02 -.154E+03 -.974E+02 0.532E+02 0.157E+03 0.249E+01 -.588E+00 -.325E+01 -.390E-03 0.167E-03 0.869E-03
-.401E+02 -.140E+03 0.569E+02 0.403E+02 0.145E+03 -.566E+02 -.114E+00 -.566E+01 -.591E+00 -.297E-03 0.745E-03 0.197E-04
0.110E+02 0.414E+02 -.279E+02 -.111E+02 -.439E+02 0.298E+02 0.113E+00 0.254E+01 -.184E+01 -.541E-04 -.905E-04 0.655E-04
0.453E+02 0.155E+02 0.269E+02 -.479E+02 -.154E+02 -.290E+02 0.249E+01 -.297E-01 0.198E+01 -.376E-04 0.733E-04 0.612E-04
-.333E+02 0.261E+02 0.337E+02 0.345E+02 -.274E+02 -.360E+02 -.148E+01 0.176E+01 0.206E+01 0.121E-04 0.746E-05 -.328E-04
-.444E+02 0.507E+01 -.288E+02 0.461E+02 -.464E+01 0.310E+02 -.193E+01 -.289E-01 -.236E+01 0.572E-04 0.115E-03 0.103E-03
0.504E+02 -.269E+01 -.177E+02 -.540E+02 0.247E+01 0.181E+02 0.323E+01 0.288E+00 -.215E+00 0.713E-04 0.124E-03 0.953E-04
-.939E+01 -.143E+02 -.485E+02 0.109E+02 0.151E+02 0.514E+02 -.146E+01 -.605E+00 -.280E+01 -.988E-04 0.936E-04 0.385E-05
0.248E+02 -.312E+02 0.251E+02 -.280E+02 0.324E+02 -.255E+02 0.289E+01 -.135E+01 0.212E+00 -.270E-04 0.364E-04 0.617E-05
-.211E+02 -.246E+02 0.352E+02 0.229E+02 0.258E+02 -.378E+02 -.134E+01 -.114E+01 0.259E+01 -.568E-04 0.334E-04 -.405E-04
-.297E+02 -.286E+02 -.259E+02 0.313E+02 0.297E+02 0.291E+02 -.106E+01 -.801E+00 -.295E+01 -.824E-04 0.605E-04 0.608E-04
0.491E+01 -.106E+03 -.592E+01 -.437E+01 0.116E+03 0.614E+01 -.579E+00 -.884E+01 0.423E-01 -.131E-04 0.459E-03 0.126E-03
-----------------------------------------------------------------------------------------------
0.940E+01 -.367E+02 -.287E+02 -.577E-13 0.711E-13 -.169E-13 -.940E+01 0.367E+02 0.287E+02 -.278E-02 0.516E-02 0.428E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70021 2.32742 4.79801 -0.140777 0.041776 -0.029126
5.35262 4.77744 3.85172 0.073486 -0.391348 -0.113947
3.32720 3.77199 6.59440 0.014203 -0.322984 -0.048795
3.11261 6.27904 5.85879 -0.122923 -0.978393 0.226821
3.31949 2.40277 5.67614 -0.040231 0.237936 0.146176
5.93478 3.31600 4.33575 0.207249 -0.333929 0.161009
2.74328 5.22460 7.07726 0.119691 -0.172150 -0.312761
5.23617 6.43175 3.89345 0.051522 -0.258211 -0.245315
3.26586 1.19701 6.55301 0.041514 0.092582 0.033129
2.15336 2.41777 4.75786 -0.086344 0.023487 -0.062554
6.64820 2.50180 3.29261 -0.209449 0.495651 -0.160383
6.88263 3.38157 5.50297 -0.175831 0.403415 -0.125035
1.27996 5.10365 7.19151 -0.310674 0.065821 0.144731
3.40794 5.53004 8.36428 0.025430 0.198565 0.104491
3.90152 7.04460 3.78557 -0.342906 -0.189055 -0.256356
5.91623 6.96310 2.68593 0.456118 0.008252 0.040790
5.75049 6.82473 5.20813 0.481946 0.372694 0.227774
3.16833 7.22990 5.88319 -0.042025 0.705892 0.269351
-----------------------------------------------------------------------------------
total drift: -0.002496 0.009140 0.007838
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.9940388045 eV
energy without entropy= -90.0120802388 energy(sigma->0) = -90.00005262
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.970 0.006 4.214
2 1.229 2.972 0.004 4.205
3 1.232 2.981 0.004 4.217
4 1.240 2.971 0.010 4.221
5 0.671 0.956 0.307 1.933
6 0.666 0.943 0.301 1.910
7 0.673 0.964 0.305 1.942
8 0.688 0.982 0.206 1.876
9 0.152 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.150 0.001 0.000 0.151
12 0.150 0.001 0.000 0.151
13 0.154 0.001 0.000 0.155
14 0.153 0.001 0.000 0.154
15 0.154 0.001 0.000 0.155
16 0.152 0.001 0.000 0.153
17 0.154 0.001 0.000 0.155
18 0.157 0.006 0.000 0.164
--------------------------------------------------
tot 9.17 15.75 1.14 26.06
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.416
User time (sec): 157.564
System time (sec): 0.852
Elapsed time (sec): 158.562
Maximum memory used (kb): 890236.
Average memory used (kb): N/A
Minor page faults: 181395
Major page faults: 0
Voluntary context switches: 3465