iterations/neb0_image05_iter146_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 03:17:42
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 0.473 0.231 0.482- 5 1.64 6 1.64
2 0.536 0.489 0.462- 6 1.65 8 1.66
3 0.309 0.365 0.654- 7 1.63 5 1.65
4 0.267 0.584 0.519- 18 0.97 7 1.68
5 0.333 0.226 0.567- 10 1.49 9 1.51 1 1.64 3 1.65
6 0.596 0.336 0.454- 11 1.49 12 1.49 1 1.64 2 1.65
7 0.266 0.521 0.674- 13 1.50 14 1.51 3 1.63 4 1.68
8 0.534 0.653 0.434- 16 1.49 17 1.51 15 1.56 2 1.66
9 0.333 0.110 0.663- 5 1.51
10 0.223 0.210 0.468- 5 1.49
11 0.651 0.301 0.320- 6 1.49
12 0.700 0.322 0.560- 6 1.49
13 0.126 0.530 0.727- 7 1.50
14 0.371 0.587 0.760- 7 1.51
15 0.438 0.763 0.489- 8 1.56
16 0.519 0.661 0.285- 8 1.49
17 0.660 0.703 0.498- 8 1.51
18 0.275 0.682 0.514- 4 0.97
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)
0.473012940 0.230899770 0.482463420
0.535736360 0.488649800 0.462220120
0.309015060 0.364533030 0.654284210
0.267105000 0.584496740 0.518893660
0.333053310 0.226462940 0.567124680
0.595986910 0.335562890 0.454217850
0.266188540 0.520907020 0.674101530
0.533955490 0.652545790 0.433667870
0.332779320 0.110308450 0.663177760
0.222891890 0.209717020 0.467564200
0.651140150 0.301140620 0.320494320
0.699818190 0.321603370 0.559858320
0.126379450 0.530342770 0.727262830
0.371216040 0.586595970 0.760445690
0.438076300 0.763299910 0.488679280
0.518503660 0.660539430 0.285427710
0.660483310 0.703412330 0.497608130
0.274744120 0.681500040 0.513566480
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)
0.47301294 0.23089977 0.48246342
0.53573636 0.48864980 0.46222012
0.30901506 0.36453303 0.65428421
0.26710500 0.58449674 0.51889366
0.33305331 0.22646294 0.56712468
0.59598691 0.33556289 0.45421785
0.26618854 0.52090702 0.67410153
0.53395549 0.65254579 0.43366787
0.33277932 0.11030845 0.66317776
0.22289189 0.20971702 0.46756420
0.65114015 0.30114062 0.32049432
0.69981819 0.32160337 0.55985832
0.12637945 0.53034277 0.72726283
0.37121604 0.58659597 0.76044569
0.43807630 0.76329991 0.48867928
0.51850366 0.66053943 0.28542771
0.66048331 0.70341233 0.49760813
0.27474412 0.68150004 0.51356648
position of ions in cartesian coordinates (Angst):
4.73012940 2.30899770 4.82463420
5.35736360 4.88649800 4.62220120
3.09015060 3.64533030 6.54284210
2.67105000 5.84496740 5.18893660
3.33053310 2.26462940 5.67124680
5.95986910 3.35562890 4.54217850
2.66188540 5.20907020 6.74101530
5.33955490 6.52545790 4.33667870
3.32779320 1.10308450 6.63177760
2.22891890 2.09717020 4.67564200
6.51140150 3.01140620 3.20494320
6.99818190 3.21603370 5.59858320
1.26379450 5.30342770 7.27262830
3.71216040 5.86595970 7.60445690
4.38076300 7.63299910 4.88679280
5.18503660 6.60539430 2.85427710
6.60483310 7.03412330 4.97608130
2.74744120 6.81500040 5.13566480
--------------------------------------------------------------------------------------------------------
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 1342
Maximum index for augmentation-charges 4056 (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) : 0.3649291E+03 (-0.1433341E+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 = 1052.67382944
-Hartree energ DENC = -2849.28823188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.00991385
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01228491
eigenvalues EBANDS = -271.17890894
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.92913556 eV
energy without entropy = 364.94142047 energy(sigma->0) = 364.93323053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3631830E+03 (-0.3502863E+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 = 1052.67382944
-Hartree energ DENC = -2849.28823188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.00991385
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00297966
eigenvalues EBANDS = -634.37713999
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.74616907 eV
energy without entropy = 1.74318941 energy(sigma->0) = 1.74517585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9661669E+02 (-0.9627740E+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 = 1052.67382944
-Hartree energ DENC = -2849.28823188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.00991385
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02740796
eigenvalues EBANDS = -731.01825409
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.87051673 eV
energy without entropy = -94.89792469 energy(sigma->0) = -94.87965271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4544846E+01 (-0.4531365E+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 = 1052.67382944
-Hartree energ DENC = -2849.28823188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.00991385
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02378591
eigenvalues EBANDS = -735.55947809
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.41536278 eV
energy without entropy = -99.43914869 energy(sigma->0) = -99.42329141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9460963E-01 (-0.9457385E-01)
number of electron 49.9999978 magnetization
augmentation part 2.6731729 magnetization
Broyden mixing:
rms(total) = 0.21972E+01 rms(broyden)= 0.21961E+01
rms(prec ) = 0.27077E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.67382944
-Hartree energ DENC = -2849.28823188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.00991385
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02332185
eigenvalues EBANDS = -735.65362365
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.50997240 eV
energy without entropy = -99.53329425 energy(sigma->0) = -99.51774635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) : 0.8491785E+01 (-0.3038616E+01)
number of electron 49.9999984 magnetization
augmentation part 2.1121451 magnetization
Broyden mixing:
rms(total) = 0.11457E+01 rms(broyden)= 0.11453E+01
rms(prec ) = 0.12785E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1632
1.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.67382944
-Hartree energ DENC = -2951.25258053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63608901
PAW double counting = 3065.36541207 -3003.73914050
entropy T*S EENTRO = 0.02761658
eigenvalues EBANDS = -630.36456441
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.01818715 eV
energy without entropy = -91.04580372 energy(sigma->0) = -91.02739267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7660323E+00 (-0.1851636E+00)
number of electron 49.9999984 magnetization
augmentation part 2.0235306 magnetization
Broyden mixing:
rms(total) = 0.47726E+00 rms(broyden)= 0.47718E+00
rms(prec ) = 0.58492E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2483
1.1463 1.3503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.67382944
-Hartree energ DENC = -2976.98892536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.64484516
PAW double counting = 4623.74864412 -4562.22418977
entropy T*S EENTRO = 0.02817301
eigenvalues EBANDS = -605.76968260
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25215480 eV
energy without entropy = -90.28032782 energy(sigma->0) = -90.26154581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3742563E+00 (-0.5070554E-01)
number of electron 49.9999982 magnetization
augmentation part 2.0453725 magnetization
Broyden mixing:
rms(total) = 0.17576E+00 rms(broyden)= 0.17574E+00
rms(prec ) = 0.23952E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4544
2.1926 1.0853 1.0853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.67382944
-Hartree energ DENC = -2991.73135108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.80940741
PAW double counting = 5273.23163389 -5211.70127051
entropy T*S EENTRO = 0.02725816
eigenvalues EBANDS = -591.82255697
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.87789846 eV
energy without entropy = -89.90515662 energy(sigma->0) = -89.88698452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.9313297E-01 (-0.1464189E-01)
number of electron 49.9999982 magnetization
augmentation part 2.0507001 magnetization
Broyden mixing:
rms(total) = 0.47194E-01 rms(broyden)= 0.47165E-01
rms(prec ) = 0.93549E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3896
2.2783 1.1586 1.1586 0.9627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.67382944
-Hartree energ DENC = -3007.64704867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.80657219
PAW double counting = 5586.80442034 -5525.32651309
entropy T*S EENTRO = 0.02759157
eigenvalues EBANDS = -576.75876849
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.78476550 eV
energy without entropy = -89.81235707 energy(sigma->0) = -89.79396269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.9060993E-02 (-0.3380263E-02)
number of electron 49.9999982 magnetization
augmentation part 2.0419468 magnetization
Broyden mixing:
rms(total) = 0.31820E-01 rms(broyden)= 0.31808E-01
rms(prec ) = 0.63737E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4092
2.1648 1.8742 1.0694 1.0694 0.8685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.67382944
-Hartree energ DENC = -3014.10029851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.07470605
PAW double counting = 5607.20938975 -5545.74575949
entropy T*S EENTRO = 0.02784054
eigenvalues EBANDS = -570.55056348
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.77570451 eV
energy without entropy = -89.80354505 energy(sigma->0) = -89.78498469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.1564046E-02 (-0.5840505E-03)
number of electron 49.9999982 magnetization
augmentation part 2.0410248 magnetization
Broyden mixing:
rms(total) = 0.16027E-01 rms(broyden)= 0.16001E-01
rms(prec ) = 0.41072E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4677
2.4343 2.4343 0.9031 0.9031 1.0659 1.0659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.67382944
-Hartree energ DENC = -3017.71531966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14384898
PAW double counting = 5571.69534857 -5510.20651050
entropy T*S EENTRO = 0.02766989
eigenvalues EBANDS = -567.03128647
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.77726855 eV
energy without entropy = -89.80493844 energy(sigma->0) = -89.78649185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1989196E-02 (-0.2383461E-03)
number of electron 49.9999982 magnetization
augmentation part 2.0420261 magnetization
Broyden mixing:
rms(total) = 0.10834E-01 rms(broyden)= 0.10812E-01
rms(prec ) = 0.26080E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4433
2.5606 2.5606 1.1542 1.1542 1.0091 0.8321 0.8321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.67382944
-Hartree energ DENC = -3020.87197814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22226126
PAW double counting = 5553.70184606 -5492.19744276
entropy T*S EENTRO = 0.02800372
eigenvalues EBANDS = -563.97092853
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.77925775 eV
energy without entropy = -89.80726147 energy(sigma->0) = -89.78859232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.3171480E-02 (-0.1406035E-03)
number of electron 49.9999982 magnetization
augmentation part 2.0431812 magnetization
Broyden mixing:
rms(total) = 0.87317E-02 rms(broyden)= 0.87292E-02
rms(prec ) = 0.18019E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6555
3.7361 2.4700 2.2002 1.1303 1.1303 0.9560 0.8105 0.8105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.67382944
-Hartree energ DENC = -3022.28116489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23196918
PAW double counting = 5541.29634763 -5479.78059374
entropy T*S EENTRO = 0.02788912
eigenvalues EBANDS = -562.58585717
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.78242923 eV
energy without entropy = -89.81031835 energy(sigma->0) = -89.79172560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.4406759E-02 (-0.1943435E-03)
number of electron 49.9999982 magnetization
augmentation part 2.0419147 magnetization
Broyden mixing:
rms(total) = 0.49470E-02 rms(broyden)= 0.49449E-02
rms(prec ) = 0.87836E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6155
4.2167 2.5716 2.0958 1.1211 1.1211 0.9409 0.9409 0.7658 0.7658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.67382944
-Hartree energ DENC = -3024.41293521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27164056
PAW double counting = 5544.36932123 -5482.85273878
entropy T*S EENTRO = 0.02790404
eigenvalues EBANDS = -560.49900845
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.78683599 eV
energy without entropy = -89.81474002 energy(sigma->0) = -89.79613733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1375377E-02 (-0.2103407E-04)
number of electron 49.9999982 magnetization
augmentation part 2.0419904 magnetization
Broyden mixing:
rms(total) = 0.32361E-02 rms(broyden)= 0.32350E-02
rms(prec ) = 0.63232E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7159
4.7361 2.5501 2.4856 1.2672 1.2672 1.1570 1.1570 0.9453 0.7968 0.7968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.67382944
-Hartree energ DENC = -3024.45645649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26234941
PAW double counting = 5540.67852200 -5479.16129398
entropy T*S EENTRO = 0.02796211
eigenvalues EBANDS = -560.44827505
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.78821136 eV
energy without entropy = -89.81617347 energy(sigma->0) = -89.79753207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 748
total energy-change (2. order) :-0.2870133E-02 (-0.7164002E-04)
number of electron 49.9999982 magnetization
augmentation part 2.0422200 magnetization
Broyden mixing:
rms(total) = 0.36603E-02 rms(broyden)= 0.36573E-02
rms(prec ) = 0.51699E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6897
5.4870 2.7125 2.2377 1.5020 1.0479 1.0479 1.0066 1.0066 0.9216 0.8083
0.8083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.67382944
-Hartree energ DENC = -3024.71509993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26040691
PAW double counting = 5543.21618165 -5481.70009997
entropy T*S EENTRO = 0.02798543
eigenvalues EBANDS = -560.18943623
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.79108150 eV
energy without entropy = -89.81906693 energy(sigma->0) = -89.80040997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.3009285E-03 (-0.6473918E-05)
number of electron 49.9999982 magnetization
augmentation part 2.0421663 magnetization
Broyden mixing:
rms(total) = 0.30186E-02 rms(broyden)= 0.30185E-02
rms(prec ) = 0.42193E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7723
6.0819 2.8951 2.4758 1.9458 1.0279 1.0279 1.1432 1.1432 1.0030 0.9419
0.7911 0.7911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.67382944
-Hartree energ DENC = -3024.70346824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25729585
PAW double counting = 5541.71948670 -5480.20343564
entropy T*S EENTRO = 0.02799323
eigenvalues EBANDS = -560.19823496
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.79138242 eV
energy without entropy = -89.81937566 energy(sigma->0) = -89.80071350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 745
total energy-change (2. order) :-0.6872923E-03 (-0.1891680E-04)
number of electron 49.9999982 magnetization
augmentation part 2.0422401 magnetization
Broyden mixing:
rms(total) = 0.12128E-02 rms(broyden)= 0.12099E-02
rms(prec ) = 0.18355E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8103
6.6697 3.2144 2.4543 1.9465 1.0636 1.0636 1.3254 1.1452 1.1452 0.9575
0.9575 0.7955 0.7955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.67382944
-Hartree energ DENC = -3024.71777037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25549606
PAW double counting = 5542.92028448 -5481.40432999
entropy T*S EENTRO = 0.02800536
eigenvalues EBANDS = -560.18273589
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.79206972 eV
energy without entropy = -89.82007507 energy(sigma->0) = -89.80140484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3226292E-03 (-0.6250179E-05)
number of electron 49.9999982 magnetization
augmentation part 2.0420253 magnetization
Broyden mixing:
rms(total) = 0.14373E-02 rms(broyden)= 0.14365E-02
rms(prec ) = 0.18376E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8486
7.2266 3.6529 2.5661 2.2339 1.4919 0.9935 0.9935 1.1287 1.1287 0.9656
0.9656 0.9410 0.7963 0.7963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.67382944
-Hartree energ DENC = -3024.69085692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25451488
PAW double counting = 5542.79431862 -5481.27834404
entropy T*S EENTRO = 0.02797684
eigenvalues EBANDS = -560.20898236
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.79239235 eV
energy without entropy = -89.82036918 energy(sigma->0) = -89.80171796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1242503E-03 (-0.8884218E-06)
number of electron 49.9999982 magnetization
augmentation part 2.0420862 magnetization
Broyden mixing:
rms(total) = 0.11080E-02 rms(broyden)= 0.11080E-02
rms(prec ) = 0.14124E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8641
7.5389 3.9357 2.5786 2.3413 1.0973 1.0973 1.3678 1.1810 1.1810 0.7974
0.7974 1.0275 1.0275 0.9965 0.9965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.67382944
-Hartree energ DENC = -3024.67865233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25374632
PAW double counting = 5542.43317056 -5480.91678521
entropy T*S EENTRO = 0.02797688
eigenvalues EBANDS = -560.22095345
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.79251660 eV
energy without entropy = -89.82049348 energy(sigma->0) = -89.80184222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 495
total energy-change (2. order) :-0.6721914E-04 (-0.2149396E-05)
number of electron 49.9999982 magnetization
augmentation part 2.0421295 magnetization
Broyden mixing:
rms(total) = 0.22089E-03 rms(broyden)= 0.21887E-03
rms(prec ) = 0.33210E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8939
7.5961 4.3341 2.5656 2.5656 1.6676 1.6676 1.0939 1.0939 1.1309 1.1309
0.7969 0.7969 1.0136 1.0136 0.9424 0.8924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.67382944
-Hartree energ DENC = -3024.67242957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25356551
PAW double counting = 5542.14187153 -5480.62539186
entropy T*S EENTRO = 0.02798036
eigenvalues EBANDS = -560.22716042
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.79258381 eV
energy without entropy = -89.82056417 energy(sigma->0) = -89.80191060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.3695130E-04 (-0.9388736E-06)
number of electron 49.9999982 magnetization
augmentation part 2.0420874 magnetization
Broyden mixing:
rms(total) = 0.51934E-03 rms(broyden)= 0.51918E-03
rms(prec ) = 0.63237E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8807
7.7701 4.6819 2.8125 2.4759 2.0890 1.0926 1.0926 1.2885 1.1710 1.1710
1.0737 1.0737 0.7958 0.7958 0.9062 0.9062 0.7762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.67382944
-Hartree energ DENC = -3024.67952536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25399810
PAW double counting = 5542.10568797 -5480.58938904
entropy T*S EENTRO = 0.02798282
eigenvalues EBANDS = -560.22035590
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.79262077 eV
energy without entropy = -89.82060359 energy(sigma->0) = -89.80194837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.6237395E-05 (-0.1480811E-06)
number of electron 49.9999982 magnetization
augmentation part 2.0420874 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.67382944
-Hartree energ DENC = -3024.67914885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25409918
PAW double counting = 5542.19317804 -5480.67688391
entropy T*S EENTRO = 0.02798195
eigenvalues EBANDS = -560.22083405
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.79262700 eV
energy without entropy = -89.82060895 energy(sigma->0) = -89.80195432
--------------------------------------------------------------------------------------------------------
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 -79.7133 2 -79.5166 3 -79.6527 4 -79.5521 5 -93.1598
6 -93.1126 7 -93.1174 8 -92.9345 9 -39.6401 10 -39.5566
11 -39.6997 12 -39.6048 13 -39.6509 14 -39.7006 15 -39.6159
16 -39.6645 17 -39.3645 18 -43.8173
E-fermi : -5.6876 XC(G=0): -2.6250 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2437 2.00000
2 -23.9485 2.00000
3 -23.5281 2.00000
4 -23.2702 2.00000
5 -14.0439 2.00000
6 -13.3772 2.00000
7 -12.5219 2.00000
8 -11.3413 2.00000
9 -10.5658 2.00000
10 -9.8557 2.00000
11 -9.5741 2.00000
12 -9.2756 2.00000
13 -8.8145 2.00000
14 -8.6627 2.00000
15 -8.4975 2.00000
16 -8.1745 2.00000
17 -7.6901 2.00000
18 -7.5876 2.00000
19 -7.2234 2.00000
20 -6.9975 2.00000
21 -6.8192 2.00000
22 -6.1874 2.00232
23 -6.1544 2.00470
24 -5.9093 2.06609
25 -5.8321 1.93518
26 -0.1820 0.00000
27 -0.0152 0.00000
28 0.3645 0.00000
29 0.5605 0.00000
30 1.0337 0.00000
31 1.1867 0.00000
32 1.2429 0.00000
33 1.4588 0.00000
34 1.5736 0.00000
35 1.6464 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2442 2.00000
2 -23.9490 2.00000
3 -23.5286 2.00000
4 -23.2707 2.00000
5 -14.0441 2.00000
6 -13.3776 2.00000
7 -12.5224 2.00000
8 -11.3418 2.00000
9 -10.5649 2.00000
10 -9.8565 2.00000
11 -9.5737 2.00000
12 -9.2787 2.00000
13 -8.8144 2.00000
14 -8.6633 2.00000
15 -8.4965 2.00000
16 -8.1745 2.00000
17 -7.6911 2.00000
18 -7.5880 2.00000
19 -7.2242 2.00000
20 -6.9990 2.00000
21 -6.8204 2.00000
22 -6.1882 2.00228
23 -6.1562 2.00453
24 -5.9069 2.06493
25 -5.8375 1.95202
26 -0.1749 0.00000
27 0.1527 0.00000
28 0.3993 0.00000
29 0.6744 0.00000
30 0.7676 0.00000
31 1.0803 0.00000
32 1.1965 0.00000
33 1.3151 0.00000
34 1.4524 0.00000
35 1.6921 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2443 2.00000
2 -23.9490 2.00000
3 -23.5284 2.00000
4 -23.2707 2.00000
5 -14.0431 2.00000
6 -13.3774 2.00000
7 -12.5254 2.00000
8 -11.3421 2.00000
9 -10.5573 2.00000
10 -9.8585 2.00000
11 -9.5839 2.00000
12 -9.2770 2.00000
13 -8.8120 2.00000
14 -8.6612 2.00000
15 -8.4988 2.00000
16 -8.1719 2.00000
17 -7.6925 2.00000
18 -7.5887 2.00000
19 -7.2234 2.00000
20 -6.9920 2.00000
21 -6.8191 2.00000
22 -6.1901 2.00219
23 -6.1631 2.00393
24 -5.9159 2.06854
25 -5.8214 1.89713
26 -0.1269 0.00000
27 0.0583 0.00000
28 0.3587 0.00000
29 0.5848 0.00000
30 0.8698 0.00000
31 0.9368 0.00000
32 1.2302 0.00000
33 1.3469 0.00000
34 1.6320 0.00000
35 1.7189 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2442 2.00000
2 -23.9490 2.00000
3 -23.5285 2.00000
4 -23.2707 2.00000
5 -14.0441 2.00000
6 -13.3775 2.00000
7 -12.5223 2.00000
8 -11.3420 2.00000
9 -10.5658 2.00000
10 -9.8565 2.00000
11 -9.5745 2.00000
12 -9.2761 2.00000
13 -8.8149 2.00000
14 -8.6629 2.00000
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18 -7.5887 2.00000
19 -7.2229 2.00000
20 -6.9981 2.00000
21 -6.8205 2.00000
22 -6.1886 2.00226
23 -6.1542 2.00472
24 -5.9095 2.06617
25 -5.8340 1.94137
26 -0.1745 0.00000
27 0.0289 0.00000
28 0.4889 0.00000
29 0.6309 0.00000
30 0.6619 0.00000
31 1.2443 0.00000
32 1.2967 0.00000
33 1.4051 0.00000
34 1.5720 0.00000
35 1.6345 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2443 2.00000
2 -23.9490 2.00000
3 -23.5285 2.00000
4 -23.2706 2.00000
5 -14.0431 2.00000
6 -13.3775 2.00000
7 -12.5255 2.00000
8 -11.3421 2.00000
9 -10.5563 2.00000
10 -9.8589 2.00000
11 -9.5832 2.00000
12 -9.2796 2.00000
13 -8.8114 2.00000
14 -8.6614 2.00000
15 -8.4974 2.00000
16 -8.1714 2.00000
17 -7.6929 2.00000
18 -7.5882 2.00000
19 -7.2232 2.00000
20 -6.9926 2.00000
21 -6.8197 2.00000
22 -6.1898 2.00220
23 -6.1647 2.00380
24 -5.9125 2.06738
25 -5.8263 1.91526
26 -0.1264 0.00000
27 0.2533 0.00000
28 0.4659 0.00000
29 0.4919 0.00000
30 0.8159 0.00000
31 1.0124 0.00000
32 1.1622 0.00000
33 1.2607 0.00000
34 1.3751 0.00000
35 1.5206 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2443 2.00000
2 -23.9490 2.00000
3 -23.5285 2.00000
4 -23.2707 2.00000
5 -14.0431 2.00000
6 -13.3774 2.00000
7 -12.5254 2.00000
8 -11.3421 2.00000
9 -10.5571 2.00000
10 -9.8588 2.00000
11 -9.5840 2.00000
12 -9.2771 2.00000
13 -8.8121 2.00000
14 -8.6609 2.00000
15 -8.4987 2.00000
16 -8.1720 2.00000
17 -7.6924 2.00000
18 -7.5891 2.00000
19 -7.2220 2.00000
20 -6.9920 2.00000
21 -6.8199 2.00000
22 -6.1906 2.00216
23 -6.1624 2.00399
24 -5.9151 2.06831
25 -5.8225 1.90159
26 -0.1334 0.00000
27 0.0800 0.00000
28 0.4368 0.00000
29 0.6344 0.00000
30 0.8500 0.00000
31 0.9534 0.00000
32 1.2618 0.00000
33 1.3552 0.00000
34 1.4264 0.00000
35 1.5801 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2443 2.00000
2 -23.9489 2.00000
3 -23.5285 2.00000
4 -23.2706 2.00000
5 -14.0441 2.00000
6 -13.3775 2.00000
7 -12.5224 2.00000
8 -11.3418 2.00000
9 -10.5647 2.00000
10 -9.8568 2.00000
11 -9.5737 2.00000
12 -9.2788 2.00000
13 -8.8144 2.00000
14 -8.6631 2.00000
15 -8.4965 2.00000
16 -8.1747 2.00000
17 -7.6911 2.00000
18 -7.5880 2.00000
19 -7.2229 2.00000
20 -6.9988 2.00000
21 -6.8207 2.00000
22 -6.1887 2.00226
23 -6.1552 2.00463
24 -5.9061 2.06455
25 -5.8388 1.95588
26 -0.1792 0.00000
27 0.1576 0.00000
28 0.5224 0.00000
29 0.7750 0.00000
30 0.8343 0.00000
31 0.8986 0.00000
32 1.2107 0.00000
33 1.2576 0.00000
34 1.4086 0.00000
35 1.5659 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2439 2.00000
2 -23.9484 2.00000
3 -23.5280 2.00000
4 -23.2703 2.00000
5 -14.0429 2.00000
6 -13.3773 2.00000
7 -12.5253 2.00000
8 -11.3415 2.00000
9 -10.5558 2.00000
10 -9.8588 2.00000
11 -9.5830 2.00000
12 -9.2794 2.00000
13 -8.8112 2.00000
14 -8.6607 2.00000
15 -8.4971 2.00000
16 -8.1711 2.00000
17 -7.6923 2.00000
18 -7.5878 2.00000
19 -7.2217 2.00000
20 -6.9921 2.00000
21 -6.8195 2.00000
22 -6.1901 2.00219
23 -6.1631 2.00393
24 -5.9111 2.06684
25 -5.8267 1.91665
26 -0.1383 0.00000
27 0.2490 0.00000
28 0.5097 0.00000
29 0.5443 0.00000
30 0.9783 0.00000
31 1.0634 0.00000
32 1.0925 0.00000
33 1.2531 0.00000
34 1.3500 0.00000
35 1.6035 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
13.681 -16.763 -0.047 -0.028 0.008 0.059 0.036 -0.010
-16.763 20.569 0.059 0.036 -0.010 -0.075 -0.046 0.013
-0.047 0.059 -10.264 0.011 -0.046 12.681 -0.015 0.062
-0.028 0.036 0.011 -10.252 0.054 -0.015 12.665 -0.072
0.008 -0.010 -0.046 0.054 -10.346 0.062 -0.072 12.790
0.059 -0.075 12.681 -0.015 0.062 -15.586 0.020 -0.083
0.036 -0.046 -0.015 12.665 -0.072 0.020 -15.565 0.097
-0.010 0.013 0.062 -0.072 12.790 -0.083 0.097 -15.732
total augmentation occupancy for first ion, spin component: 1
3.015 0.574 0.166 0.095 -0.030 0.067 0.039 -0.012
0.574 0.142 0.151 0.092 -0.026 0.031 0.018 -0.006
0.166 0.151 2.295 -0.023 0.094 0.296 -0.015 0.064
0.095 0.092 -0.023 2.275 -0.106 -0.015 0.280 -0.074
-0.030 -0.026 0.094 -0.106 2.457 0.064 -0.074 0.407
0.067 0.031 0.296 -0.015 0.064 0.043 -0.005 0.018
0.039 0.018 -0.015 0.280 -0.074 -0.005 0.040 -0.020
-0.012 -0.006 0.064 -0.074 0.407 0.018 -0.020 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 274.87060 1253.93357 -476.13248 -75.39368 -87.79137 -541.20790
Hartree 1026.38157 1610.37728 387.91899 -54.09890 -70.74834 -384.20122
E(xc) -203.97828 -202.83099 -204.24435 0.01484 -0.05552 -0.36971
Local -1895.41605 -3399.43664 -506.85925 128.51458 156.17585 912.87391
n-local 15.05018 15.33565 15.89068 -0.86128 1.04171 1.25101
augment 8.32053 5.56356 8.10334 0.22221 -0.06209 0.32996
Kinetic 764.77467 703.40902 763.61444 3.45690 -0.26426 10.30294
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4637273 -6.1154991 -4.1755868 1.8546621 -1.7040220 -1.0209992
in kB -3.9473280 -9.7981139 -6.6900305 2.9714976 -2.7301455 -1.6358217
external PRESSURE = -6.8118241 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
-----------------------------------------------------------------------------------------------
-.535E+02 0.199E+03 0.812E+02 0.567E+02 -.218E+03 -.929E+02 -.315E+01 0.189E+02 0.118E+02 0.137E-03 -.182E-02 -.798E-03
-.941E+02 -.619E+02 0.454E+02 0.835E+02 0.602E+02 -.393E+02 0.105E+02 0.201E+01 -.597E+01 0.412E-03 -.193E-03 -.262E-03
0.725E+02 0.722E+02 -.172E+03 -.684E+02 -.769E+02 0.184E+03 -.410E+01 0.421E+01 -.124E+02 0.125E-03 -.377E-03 0.790E-03
0.143E+03 -.933E+02 0.107E+03 -.146E+03 0.663E+02 -.133E+03 0.282E+01 0.271E+02 0.263E+02 0.225E-03 -.142E-03 0.106E-02
0.101E+03 0.154E+03 -.176E+02 -.104E+03 -.156E+03 0.165E+02 0.207E+01 0.267E+01 0.135E+01 0.168E-02 0.200E-03 -.585E-03
-.175E+03 0.578E+02 0.542E+02 0.178E+03 -.591E+02 -.544E+02 -.345E+01 0.179E+01 0.243E+00 -.968E-03 -.289E-02 0.973E-04
0.799E+02 -.865E+02 -.161E+03 -.807E+02 0.881E+02 0.162E+03 0.822E+00 -.164E+01 -.160E+01 0.168E-03 -.110E-02 0.112E-02
-.511E+02 -.148E+03 0.513E+02 0.554E+02 0.153E+03 -.544E+02 -.399E+01 -.390E+01 0.324E+01 0.162E-03 0.169E-02 -.326E-03
0.813E+01 0.409E+02 -.303E+02 -.802E+01 -.430E+02 0.321E+02 0.350E-01 0.236E+01 -.196E+01 0.873E-04 -.222E-04 -.139E-04
0.419E+02 0.216E+02 0.292E+02 -.442E+02 -.219E+02 -.312E+02 0.230E+01 0.345E+00 0.210E+01 0.144E-03 -.352E-04 -.276E-04
-.298E+02 0.155E+02 0.441E+02 0.310E+02 -.162E+02 -.470E+02 -.118E+01 0.772E+00 0.286E+01 -.510E-04 -.196E-03 -.568E-04
-.452E+02 0.112E+02 -.264E+02 0.474E+02 -.115E+02 0.287E+02 -.221E+01 0.280E+00 -.225E+01 -.124E-04 -.139E-03 0.404E-04
0.446E+02 -.960E+01 -.286E+02 -.472E+02 0.976E+01 0.298E+02 0.293E+01 -.192E+00 -.104E+01 0.159E-04 -.675E-04 0.100E-03
-.187E+02 -.263E+02 -.441E+02 0.206E+02 0.275E+02 0.457E+02 -.215E+01 -.128E+01 -.173E+01 -.190E-04 -.797E-05 0.556E-04
0.375E+01 -.411E+02 -.282E+01 -.489E+01 0.422E+02 0.354E+01 0.139E+01 -.202E+01 -.868E+00 0.885E-04 0.210E-03 -.500E-05
-.357E+01 -.177E+02 0.468E+02 0.339E+01 0.181E+02 -.499E+02 0.361E+00 -.107E+00 0.308E+01 0.409E-04 0.144E-03 -.780E-04
-.377E+02 -.264E+02 -.110E+02 0.402E+02 0.273E+02 0.119E+02 -.249E+01 -.103E+01 -.135E+01 -.685E-04 0.123E-03 -.328E-04
0.139E+02 -.102E+03 0.120E+02 -.133E+02 0.110E+03 -.127E+02 -.652E+00 -.810E+01 0.697E+00 0.152E-03 0.919E-03 0.464E-04
-----------------------------------------------------------------------------------------------
0.123E+00 -.421E+02 -.224E+02 -.124E-13 -.114E-12 -.711E-13 -.120E+00 0.421E+02 0.224E+02 0.232E-02 -.371E-02 0.113E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73013 2.30900 4.82463 0.054573 -0.163800 0.137544
5.35736 4.88650 4.62220 -0.055694 0.273744 0.109550
3.09015 3.64533 6.54284 -0.006887 -0.518801 0.073493
2.67105 5.84497 5.18894 -0.270821 0.051312 0.481007
3.33053 2.26463 5.67125 -0.564439 0.061664 0.240420
5.95987 3.35563 4.54218 -0.065810 0.532923 0.114335
2.66189 5.20907 6.74102 0.085448 0.014647 -0.590751
5.33955 6.52546 4.33668 0.363407 0.285587 0.108734
3.32779 1.10308 6.63178 0.140893 0.272295 -0.172809
2.22892 2.09717 4.67564 0.019970 0.029144 0.073800
6.51140 3.01141 3.20494 -0.025192 0.127755 -0.049023
6.99818 3.21603 5.59858 0.029351 -0.045122 0.026636
1.26379 5.30343 7.27263 0.248033 -0.030078 0.145096
3.71216 5.86596 7.60446 -0.334512 -0.056265 -0.106733
4.38076 7.63300 4.88679 0.249775 -0.947070 -0.141680
5.18504 6.60539 2.85428 0.173751 0.252756 0.031543
6.60483 7.03412 4.97608 0.008210 -0.082414 -0.425687
2.74744 6.81500 5.13566 -0.050057 -0.058277 -0.055474
-----------------------------------------------------------------------------------
total drift: 0.005691 0.019442 -0.014112
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.7926270035 eV
energy without entropy= -89.8206089497 energy(sigma->0) = -89.80195432
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.973 0.006 4.218
2 1.230 2.973 0.004 4.207
3 1.231 2.982 0.004 4.218
4 1.249 2.936 0.011 4.196
5 0.669 0.948 0.304 1.921
6 0.670 0.953 0.307 1.930
7 0.673 0.947 0.291 1.911
8 0.677 0.934 0.197 1.807
9 0.150 0.001 0.000 0.150
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.151 0.001 0.000 0.151
14 0.149 0.001 0.000 0.150
15 0.145 0.001 0.000 0.146
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.150
18 0.152 0.006 0.000 0.159
--------------------------------------------------
tot 9.14 15.66 1.12 25.92
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): 161.126
User time (sec): 159.755
System time (sec): 1.372
Elapsed time (sec): 161.356
Maximum memory used (kb): 894012.
Average memory used (kb): N/A
Minor page faults: 170152
Major page faults: 0
Voluntary context switches: 4169