iterations/neb0_image05_iter223_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 06:54:15
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 0.474 0.249 0.490- 6 1.64 5 1.65
2 0.566 0.501 0.504- 6 1.64 8 1.65
3 0.277 0.365 0.634- 5 1.63 7 1.64
4 0.181 0.601 0.529- 18 0.98 7 1.66
5 0.326 0.229 0.561- 9 1.49 10 1.49 3 1.63 1 1.65
6 0.604 0.346 0.469- 12 1.48 11 1.49 1 1.64 2 1.64
7 0.240 0.523 0.663- 14 1.47 13 1.48 3 1.64 4 1.66
8 0.568 0.655 0.447- 16 1.49 17 1.49 15 1.49 2 1.65
9 0.338 0.121 0.662- 5 1.49
10 0.229 0.187 0.456- 5 1.49
11 0.647 0.335 0.326- 6 1.49
12 0.711 0.301 0.561- 6 1.48
13 0.136 0.524 0.768- 7 1.48
14 0.364 0.594 0.698- 7 1.47
15 0.489 0.738 0.543- 8 1.49
16 0.501 0.659 0.313- 8 1.49
17 0.708 0.706 0.434- 8 1.49
18 0.251 0.638 0.472- 4 0.98
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)
0.474162270 0.248553900 0.490005870
0.565782420 0.501024040 0.503905120
0.276612720 0.365396800 0.634404010
0.181108890 0.601256760 0.528993090
0.326088810 0.228963310 0.560724510
0.604340570 0.345686440 0.468735320
0.240065700 0.522932720 0.662965090
0.567908070 0.655386450 0.446751580
0.338353190 0.121044090 0.662033440
0.228577630 0.187288670 0.456408730
0.646939180 0.335034410 0.326420080
0.711291400 0.300704330 0.560583710
0.135985330 0.523975150 0.768487540
0.364030330 0.593771860 0.698280800
0.488575800 0.737534240 0.543193010
0.501131650 0.659470960 0.313468790
0.707698540 0.706337780 0.434157330
0.251433530 0.638156110 0.471540160
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)
0.47416227 0.24855390 0.49000587
0.56578242 0.50102404 0.50390512
0.27661272 0.36539680 0.63440401
0.18110889 0.60125676 0.52899309
0.32608881 0.22896331 0.56072451
0.60434057 0.34568644 0.46873532
0.24006570 0.52293272 0.66296509
0.56790807 0.65538645 0.44675158
0.33835319 0.12104409 0.66203344
0.22857763 0.18728867 0.45640873
0.64693918 0.33503441 0.32642008
0.71129140 0.30070433 0.56058371
0.13598533 0.52397515 0.76848754
0.36403033 0.59377186 0.69828080
0.48857580 0.73753424 0.54319301
0.50113165 0.65947096 0.31346879
0.70769854 0.70633778 0.43415733
0.25143353 0.63815611 0.47154016
position of ions in cartesian coordinates (Angst):
4.74162270 2.48553900 4.90005870
5.65782420 5.01024040 5.03905120
2.76612720 3.65396800 6.34404010
1.81108890 6.01256760 5.28993090
3.26088810 2.28963310 5.60724510
6.04340570 3.45686440 4.68735320
2.40065700 5.22932720 6.62965090
5.67908070 6.55386450 4.46751580
3.38353190 1.21044090 6.62033440
2.28577630 1.87288670 4.56408730
6.46939180 3.35034410 3.26420080
7.11291400 3.00704330 5.60583710
1.35985330 5.23975150 7.68487540
3.64030330 5.93771860 6.98280800
4.88575800 7.37534240 5.43193010
5.01131650 6.59470960 3.13468790
7.07698540 7.06337780 4.34157330
2.51433530 6.38156110 4.71540160
--------------------------------------------------------------------------------------------------------
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 1344
Maximum index for augmentation-charges 4060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3685327E+03 (-0.1430526E+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 = 931.53571131
-Hartree energ DENC = -2725.59306449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96673667
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00220640
eigenvalues EBANDS = -270.09925392
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.53274116 eV
energy without entropy = 368.53494756 energy(sigma->0) = 368.53347663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.3652187E+03 (-0.3519366E+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 = 931.53571131
-Hartree energ DENC = -2725.59306449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96673667
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00703904
eigenvalues EBANDS = -635.32717941
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.31406110 eV
energy without entropy = 3.30702206 energy(sigma->0) = 3.31171476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9892405E+02 (-0.9858664E+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 = 931.53571131
-Hartree energ DENC = -2725.59306449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96673667
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01407144
eigenvalues EBANDS = -734.25826463
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.60999171 eV
energy without entropy = -95.62406315 energy(sigma->0) = -95.61468219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4499175E+01 (-0.4489672E+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 = 931.53571131
-Hartree energ DENC = -2725.59306449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96673667
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01708417
eigenvalues EBANDS = -738.76045196
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.10916631 eV
energy without entropy = -100.12625048 energy(sigma->0) = -100.11486103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8909865E-01 (-0.8906098E-01)
number of electron 50.0000024 magnetization
augmentation part 2.6675457 magnetization
Broyden mixing:
rms(total) = 0.22249E+01 rms(broyden)= 0.22239E+01
rms(prec ) = 0.27338E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 931.53571131
-Hartree energ DENC = -2725.59306449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96673667
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01688127
eigenvalues EBANDS = -738.84934771
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19826496 eV
energy without entropy = -100.21514623 energy(sigma->0) = -100.20389205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8588766E+01 (-0.3096796E+01)
number of electron 50.0000022 magnetization
augmentation part 2.1022783 magnetization
Broyden mixing:
rms(total) = 0.11703E+01 rms(broyden)= 0.11699E+01
rms(prec ) = 0.13047E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1688
1.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 931.53571131
-Hartree energ DENC = -2828.13755057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.71155771
PAW double counting = 3110.66798210 -3049.07798297
entropy T*S EENTRO = 0.01765198
eigenvalues EBANDS = -632.96201954
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.60949879 eV
energy without entropy = -91.62715077 energy(sigma->0) = -91.61538278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8366662E+00 (-0.1723203E+00)
number of electron 50.0000023 magnetization
augmentation part 2.0210752 magnetization
Broyden mixing:
rms(total) = 0.48258E+00 rms(broyden)= 0.48252E+00
rms(prec ) = 0.58823E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2718
1.1240 1.4195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 931.53571131
-Hartree energ DENC = -2853.97899250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.78294624
PAW double counting = 4730.87413543 -4669.38536505
entropy T*S EENTRO = 0.01483976
eigenvalues EBANDS = -608.25125894
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77283256 eV
energy without entropy = -90.78767232 energy(sigma->0) = -90.77777915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3788868E+00 (-0.5549278E-01)
number of electron 50.0000023 magnetization
augmentation part 2.0430115 magnetization
Broyden mixing:
rms(total) = 0.16293E+00 rms(broyden)= 0.16292E+00
rms(prec ) = 0.22328E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4685
2.2049 1.1004 1.1004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 931.53571131
-Hartree energ DENC = -2869.58890580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.05465669
PAW double counting = 5475.05234518 -5413.57874652
entropy T*S EENTRO = 0.01325167
eigenvalues EBANDS = -593.51740949
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39394577 eV
energy without entropy = -90.40719744 energy(sigma->0) = -90.39836299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8202813E-01 (-0.1303830E-01)
number of electron 50.0000022 magnetization
augmentation part 2.0460146 magnetization
Broyden mixing:
rms(total) = 0.43274E-01 rms(broyden)= 0.43251E-01
rms(prec ) = 0.85830E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5272
2.3690 1.1053 1.1053 1.5292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 931.53571131
-Hartree energ DENC = -2885.37734411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.05763982
PAW double counting = 5782.81254404 -5721.39969269
entropy T*S EENTRO = 0.01305487
eigenvalues EBANDS = -578.58898208
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31191764 eV
energy without entropy = -90.32497251 energy(sigma->0) = -90.31626926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.6529110E-02 (-0.4552207E-02)
number of electron 50.0000022 magnetization
augmentation part 2.0348897 magnetization
Broyden mixing:
rms(total) = 0.31792E-01 rms(broyden)= 0.31776E-01
rms(prec ) = 0.54713E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5459
2.2766 2.2766 0.9223 1.1270 1.1270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 931.53571131
-Hartree energ DENC = -2894.16225976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41927674
PAW double counting = 5817.36251064 -5755.96405625
entropy T*S EENTRO = 0.01332209
eigenvalues EBANDS = -570.14504449
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30538853 eV
energy without entropy = -90.31871062 energy(sigma->0) = -90.30982923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3185821E-02 (-0.6994944E-03)
number of electron 50.0000023 magnetization
augmentation part 2.0377035 magnetization
Broyden mixing:
rms(total) = 0.13706E-01 rms(broyden)= 0.13704E-01
rms(prec ) = 0.33463E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5454
2.6718 1.9772 1.0439 1.1271 1.2263 1.2263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 931.53571131
-Hartree energ DENC = -2895.12399433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36746734
PAW double counting = 5765.32829374 -5703.89620664
entropy T*S EENTRO = 0.01344494
eigenvalues EBANDS = -569.16844190
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30857435 eV
energy without entropy = -90.32201929 energy(sigma->0) = -90.31305600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2738503E-02 (-0.6925204E-03)
number of electron 50.0000022 magnetization
augmentation part 2.0418205 magnetization
Broyden mixing:
rms(total) = 0.12548E-01 rms(broyden)= 0.12537E-01
rms(prec ) = 0.23994E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5277
2.6404 2.6237 0.9594 1.1378 1.1378 1.0974 1.0974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 931.53571131
-Hartree energ DENC = -2897.70278363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44403329
PAW double counting = 5764.88160862 -5703.43821820
entropy T*S EENTRO = 0.01345627
eigenvalues EBANDS = -566.68027171
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31131285 eV
energy without entropy = -90.32476912 energy(sigma->0) = -90.31579828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.2765699E-02 (-0.1606711E-03)
number of electron 50.0000022 magnetization
augmentation part 2.0405443 magnetization
Broyden mixing:
rms(total) = 0.80454E-02 rms(broyden)= 0.80441E-02
rms(prec ) = 0.15505E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6588
3.4260 2.5624 1.9963 0.9232 1.0817 1.0817 1.0996 1.0996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 931.53571131
-Hartree energ DENC = -2898.78186247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43325985
PAW double counting = 5744.09053552 -5682.64399407
entropy T*S EENTRO = 0.01359477
eigenvalues EBANDS = -565.59647466
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31407855 eV
energy without entropy = -90.32767332 energy(sigma->0) = -90.31861014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3238958E-02 (-0.1439652E-03)
number of electron 50.0000022 magnetization
augmentation part 2.0392510 magnetization
Broyden mixing:
rms(total) = 0.57997E-02 rms(broyden)= 0.57969E-02
rms(prec ) = 0.92817E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7212
4.4304 2.5125 2.3463 1.1352 1.1352 1.0380 0.8958 0.9986 0.9986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 931.53571131
-Hartree energ DENC = -2900.36958125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47077239
PAW double counting = 5755.39916614 -5693.95352944
entropy T*S EENTRO = 0.01367665
eigenvalues EBANDS = -564.04868451
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31731751 eV
energy without entropy = -90.33099417 energy(sigma->0) = -90.32187640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2386273E-02 (-0.4085273E-04)
number of electron 50.0000022 magnetization
augmentation part 2.0382831 magnetization
Broyden mixing:
rms(total) = 0.42270E-02 rms(broyden)= 0.42257E-02
rms(prec ) = 0.64245E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8255
5.4695 2.7209 2.2799 1.6301 1.0801 1.0801 1.0851 1.0851 0.9123 0.9123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 931.53571131
-Hartree energ DENC = -2900.88902311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48263591
PAW double counting = 5759.55445808 -5698.11165088
entropy T*S EENTRO = 0.01368929
eigenvalues EBANDS = -563.54067558
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31970378 eV
energy without entropy = -90.33339308 energy(sigma->0) = -90.32426688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1889824E-02 (-0.8186897E-04)
number of electron 50.0000022 magnetization
augmentation part 2.0401602 magnetization
Broyden mixing:
rms(total) = 0.37339E-02 rms(broyden)= 0.37297E-02
rms(prec ) = 0.50935E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9077
6.3773 3.0721 2.4920 1.8817 1.0221 1.0221 1.1335 1.1335 1.0414 0.9101
0.8994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 931.53571131
-Hartree energ DENC = -2900.79501878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46467257
PAW double counting = 5753.71907893 -5692.27164313
entropy T*S EENTRO = 0.01369907
eigenvalues EBANDS = -563.62324477
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32159361 eV
energy without entropy = -90.33529268 energy(sigma->0) = -90.32615996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.6722659E-03 (-0.1347373E-04)
number of electron 50.0000022 magnetization
augmentation part 2.0400007 magnetization
Broyden mixing:
rms(total) = 0.23119E-02 rms(broyden)= 0.23115E-02
rms(prec ) = 0.29625E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8259
6.5123 3.0212 2.4468 1.9881 1.0004 1.0004 1.1263 1.1263 0.9572 0.9572
0.9516 0.8230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 931.53571131
-Hartree energ DENC = -2900.86086917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46523164
PAW double counting = 5756.04256438 -5694.59552921
entropy T*S EENTRO = 0.01372310
eigenvalues EBANDS = -563.55824912
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32226587 eV
energy without entropy = -90.33598898 energy(sigma->0) = -90.32684024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.1760002E-03 (-0.6081345E-05)
number of electron 50.0000022 magnetization
augmentation part 2.0397407 magnetization
Broyden mixing:
rms(total) = 0.90481E-03 rms(broyden)= 0.90361E-03
rms(prec ) = 0.13497E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9333
7.0715 3.4158 2.5251 2.3607 1.5753 1.0259 1.0259 1.1506 1.1506 1.0005
1.0005 0.9154 0.9154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 931.53571131
-Hartree energ DENC = -2900.85175282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46488585
PAW double counting = 5756.60083368 -5695.15384926
entropy T*S EENTRO = 0.01370912
eigenvalues EBANDS = -563.56713096
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32244187 eV
energy without entropy = -90.33615100 energy(sigma->0) = -90.32701158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.3011552E-03 (-0.6321629E-05)
number of electron 50.0000022 magnetization
augmentation part 2.0393207 magnetization
Broyden mixing:
rms(total) = 0.95080E-03 rms(broyden)= 0.95013E-03
rms(prec ) = 0.12180E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9076
7.4466 3.8912 2.6157 2.2591 1.6338 1.0036 1.0036 1.0337 1.0337 1.0800
1.0800 0.9465 0.8854 0.7930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 931.53571131
-Hartree energ DENC = -2900.86178504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46570770
PAW double counting = 5758.40215203 -5696.95552364
entropy T*S EENTRO = 0.01368774
eigenvalues EBANDS = -563.55784434
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32274303 eV
energy without entropy = -90.33643077 energy(sigma->0) = -90.32730561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2268929E-04 (-0.4111811E-06)
number of electron 50.0000022 magnetization
augmentation part 2.0393706 magnetization
Broyden mixing:
rms(total) = 0.71097E-03 rms(broyden)= 0.71093E-03
rms(prec ) = 0.90571E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9015
7.4023 4.0179 2.6411 2.4207 1.8073 1.1016 1.1016 1.0656 1.0656 1.1296
1.1296 0.9502 0.9502 0.9316 0.8078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 931.53571131
-Hartree energ DENC = -2900.84488967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46463531
PAW double counting = 5757.74585767 -5696.29899803
entropy T*S EENTRO = 0.01369428
eigenvalues EBANDS = -563.57392778
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32276572 eV
energy without entropy = -90.33646000 energy(sigma->0) = -90.32733048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.4281121E-04 (-0.1369934E-05)
number of electron 50.0000022 magnetization
augmentation part 2.0395616 magnetization
Broyden mixing:
rms(total) = 0.33993E-03 rms(broyden)= 0.33941E-03
rms(prec ) = 0.41478E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9480
7.8235 4.4830 2.6797 2.6797 2.0875 1.0515 1.0515 1.0751 1.0751 1.3482
1.1448 1.1448 0.9083 0.9083 0.9112 0.7962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 931.53571131
-Hartree energ DENC = -2900.81980463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46356391
PAW double counting = 5756.64774780 -5695.20070607
entropy T*S EENTRO = 0.01370413
eigenvalues EBANDS = -563.59817618
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32280853 eV
energy without entropy = -90.33651266 energy(sigma->0) = -90.32737657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1109352E-04 (-0.3732497E-06)
number of electron 50.0000022 magnetization
augmentation part 2.0395245 magnetization
Broyden mixing:
rms(total) = 0.26388E-03 rms(broyden)= 0.26377E-03
rms(prec ) = 0.33016E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9100
7.9788 4.5557 2.7456 2.7456 1.9655 1.7461 1.0379 1.0379 1.0498 1.0498
1.1082 1.1082 0.8962 0.8962 0.8857 0.8857 0.7774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 931.53571131
-Hartree energ DENC = -2900.82817574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46416796
PAW double counting = 5756.62025700 -5695.17354138
entropy T*S EENTRO = 0.01370142
eigenvalues EBANDS = -563.59009140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32281962 eV
energy without entropy = -90.33652105 energy(sigma->0) = -90.32738676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1621464E-05 (-0.1057899E-06)
number of electron 50.0000022 magnetization
augmentation part 2.0395245 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 931.53571131
-Hartree energ DENC = -2900.82511737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46391490
PAW double counting = 5756.58438843 -5695.13761940
entropy T*S EENTRO = 0.01369560
eigenvalues EBANDS = -563.59294590
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32282124 eV
energy without entropy = -90.33651684 energy(sigma->0) = -90.32738644
--------------------------------------------------------------------------------------------------------
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 -79.6376 2 -79.8142 3 -79.6465 4 -79.5504 5 -93.0643
6 -93.1167 7 -92.9150 8 -92.9239 9 -39.5290 10 -39.5732
11 -39.6681 12 -39.6648 13 -39.6886 14 -39.5630 15 -39.9110
16 -39.9064 17 -39.9040 18 -43.8040
E-fermi : -5.6915 XC(G=0): -2.6328 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1927 2.00000
2 -24.0047 2.00000
3 -23.6866 2.00000
4 -23.3262 2.00000
5 -14.0856 2.00000
6 -13.4884 2.00000
7 -12.4778 2.00000
8 -11.5501 2.00000
9 -10.5884 2.00000
10 -9.7489 2.00000
11 -9.6751 2.00000
12 -9.2487 2.00000
13 -8.9008 2.00000
14 -8.8199 2.00000
15 -8.4572 2.00000
16 -8.0691 2.00000
17 -7.8458 2.00000
18 -7.8125 2.00000
19 -7.2144 2.00000
20 -6.9162 2.00000
21 -6.7499 2.00000
22 -6.6118 2.00000
23 -6.3120 2.00010
24 -6.1455 2.00608
25 -5.8568 1.99303
26 -0.1507 0.00000
27 0.1010 0.00000
28 0.3590 0.00000
29 0.6133 0.00000
30 0.7202 0.00000
31 1.3138 0.00000
32 1.3732 0.00000
33 1.5742 0.00000
34 1.6578 0.00000
35 1.8828 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1932 2.00000
2 -24.0051 2.00000
3 -23.6871 2.00000
4 -23.3267 2.00000
5 -14.0857 2.00000
6 -13.4888 2.00000
7 -12.4785 2.00000
8 -11.5499 2.00000
9 -10.5894 2.00000
10 -9.7480 2.00000
11 -9.6742 2.00000
12 -9.2492 2.00000
13 -8.9046 2.00000
14 -8.8206 2.00000
15 -8.4583 2.00000
16 -8.0723 2.00000
17 -7.8436 2.00000
18 -7.8092 2.00000
19 -7.2173 2.00000
20 -6.9186 2.00000
21 -6.7516 2.00000
22 -6.6123 2.00000
23 -6.3121 2.00010
24 -6.1460 2.00602
25 -5.8595 1.99909
26 -0.0497 0.00000
27 0.2627 0.00000
28 0.3411 0.00000
29 0.5765 0.00000
30 0.8165 0.00000
31 0.9672 0.00000
32 1.2172 0.00000
33 1.4890 0.00000
34 1.6212 0.00000
35 1.7071 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1931 2.00000
2 -24.0052 2.00000
3 -23.6872 2.00000
4 -23.3266 2.00000
5 -14.0853 2.00000
6 -13.4889 2.00000
7 -12.4794 2.00000
8 -11.5505 2.00000
9 -10.5846 2.00000
10 -9.7484 2.00000
11 -9.6820 2.00000
12 -9.2483 2.00000
13 -8.8981 2.00000
14 -8.8202 2.00000
15 -8.4599 2.00000
16 -8.0773 2.00000
17 -7.8415 2.00000
18 -7.8137 2.00000
19 -7.2153 2.00000
20 -6.9116 2.00000
21 -6.7528 2.00000
22 -6.6122 2.00000
23 -6.3143 2.00010
24 -6.1445 2.00621
25 -5.8551 1.98888
26 -0.1205 0.00000
27 0.1414 0.00000
28 0.5640 0.00000
29 0.6099 0.00000
30 0.6124 0.00000
31 1.0703 0.00000
32 1.3384 0.00000
33 1.4386 0.00000
34 1.5424 0.00000
35 1.8007 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1932 2.00000
2 -24.0052 2.00000
3 -23.6872 2.00000
4 -23.3266 2.00000
5 -14.0858 2.00000
6 -13.4887 2.00000
7 -12.4782 2.00000
8 -11.5507 2.00000
9 -10.5886 2.00000
10 -9.7494 2.00000
11 -9.6754 2.00000
12 -9.2493 2.00000
13 -8.9012 2.00000
14 -8.8204 2.00000
15 -8.4578 2.00000
16 -8.0696 2.00000
17 -7.8463 2.00000
18 -7.8134 2.00000
19 -7.2148 2.00000
20 -6.9172 2.00000
21 -6.7503 2.00000
22 -6.6124 2.00000
23 -6.3131 2.00010
24 -6.1459 2.00603
25 -5.8579 1.99551
26 -0.1571 0.00000
27 0.1093 0.00000
28 0.5477 0.00000
29 0.6503 0.00000
30 0.7548 0.00000
31 0.9473 0.00000
32 1.3662 0.00000
33 1.5194 0.00000
34 1.6619 0.00000
35 1.7649 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1931 2.00000
2 -24.0051 2.00000
3 -23.6872 2.00000
4 -23.3267 2.00000
5 -14.0853 2.00000
6 -13.4890 2.00000
7 -12.4797 2.00000
8 -11.5496 2.00000
9 -10.5851 2.00000
10 -9.7470 2.00000
11 -9.6808 2.00000
12 -9.2483 2.00000
13 -8.9014 2.00000
14 -8.8204 2.00000
15 -8.4602 2.00000
16 -8.0802 2.00000
17 -7.8389 2.00000
18 -7.8097 2.00000
19 -7.2175 2.00000
20 -6.9129 2.00000
21 -6.7539 2.00000
22 -6.6119 2.00000
23 -6.3139 2.00010
24 -6.1440 2.00627
25 -5.8570 1.99330
26 -0.0038 0.00000
27 0.2382 0.00000
28 0.4809 0.00000
29 0.6541 0.00000
30 0.7464 0.00000
31 1.0108 0.00000
32 1.2100 0.00000
33 1.2928 0.00000
34 1.4182 0.00000
35 1.5457 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1931 2.00000
2 -24.0051 2.00000
3 -23.6872 2.00000
4 -23.3266 2.00000
5 -14.0853 2.00000
6 -13.4889 2.00000
7 -12.4794 2.00000
8 -11.5506 2.00000
9 -10.5844 2.00000
10 -9.7485 2.00000
11 -9.6819 2.00000
12 -9.2484 2.00000
13 -8.8981 2.00000
14 -8.8201 2.00000
15 -8.4600 2.00000
16 -8.0772 2.00000
17 -7.8416 2.00000
18 -7.8137 2.00000
19 -7.2151 2.00000
20 -6.9118 2.00000
21 -6.7525 2.00000
22 -6.6122 2.00000
23 -6.3146 2.00010
24 -6.1440 2.00626
25 -5.8552 1.98910
26 -0.1296 0.00000
27 0.1412 0.00000
28 0.5765 0.00000
29 0.7446 0.00000
30 0.8447 0.00000
31 1.0386 0.00000
32 1.0983 0.00000
33 1.3303 0.00000
34 1.4433 0.00000
35 1.6160 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1931 2.00000
2 -24.0051 2.00000
3 -23.6870 2.00000
4 -23.3268 2.00000
5 -14.0857 2.00000
6 -13.4888 2.00000
7 -12.4785 2.00000
8 -11.5498 2.00000
9 -10.5893 2.00000
10 -9.7479 2.00000
11 -9.6743 2.00000
12 -9.2492 2.00000
13 -8.9045 2.00000
14 -8.8205 2.00000
15 -8.4582 2.00000
16 -8.0723 2.00000
17 -7.8435 2.00000
18 -7.8092 2.00000
19 -7.2170 2.00000
20 -6.9190 2.00000
21 -6.7514 2.00000
22 -6.6122 2.00000
23 -6.3129 2.00010
24 -6.1452 2.00612
25 -5.8594 1.99882
26 -0.0546 0.00000
27 0.2135 0.00000
28 0.4963 0.00000
29 0.6193 0.00000
30 0.9158 0.00000
31 1.0221 0.00000
32 1.0903 0.00000
33 1.3448 0.00000
34 1.5371 0.00000
35 1.6485 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1928 2.00000
2 -24.0045 2.00000
3 -23.6867 2.00000
4 -23.3264 2.00000
5 -14.0851 2.00000
6 -13.4888 2.00000
7 -12.4795 2.00000
8 -11.5492 2.00000
9 -10.5847 2.00000
10 -9.7467 2.00000
11 -9.6805 2.00000
12 -9.2481 2.00000
13 -8.9011 2.00000
14 -8.8199 2.00000
15 -8.4600 2.00000
16 -8.0798 2.00000
17 -7.8383 2.00000
18 -7.8091 2.00000
19 -7.2166 2.00000
20 -6.9127 2.00000
21 -6.7530 2.00000
22 -6.6113 2.00000
23 -6.3137 2.00010
24 -6.1429 2.00641
25 -5.8564 1.99209
26 -0.0075 0.00000
27 0.2073 0.00000
28 0.5118 0.00000
29 0.7769 0.00000
30 0.9468 0.00000
31 1.0535 0.00000
32 1.1154 0.00000
33 1.2479 0.00000
34 1.2894 0.00000
35 1.5726 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
13.672 -16.752 -0.038 -0.022 0.006 0.047 0.028 -0.008
-16.752 20.555 0.048 0.028 -0.008 -0.061 -0.036 0.010
-0.038 0.048 -10.247 0.010 -0.052 12.657 -0.013 0.070
-0.022 0.028 0.010 -10.226 0.045 -0.013 12.629 -0.061
0.006 -0.008 -0.052 0.045 -10.341 0.070 -0.061 12.783
0.047 -0.061 12.657 -0.013 0.070 -15.553 0.018 -0.094
0.028 -0.036 -0.013 12.629 -0.061 0.018 -15.515 0.081
-0.008 0.010 0.070 -0.061 12.783 -0.094 0.081 -15.722
total augmentation occupancy for first ion, spin component: 1
3.010 0.573 0.133 0.077 -0.019 0.054 0.031 -0.008
0.573 0.139 0.123 0.073 -0.021 0.024 0.014 -0.004
0.133 0.123 2.282 -0.027 0.106 0.291 -0.015 0.072
0.077 0.073 -0.027 2.259 -0.083 -0.015 0.266 -0.061
-0.019 -0.021 0.106 -0.083 2.474 0.072 -0.061 0.421
0.054 0.024 0.291 -0.015 0.072 0.042 -0.005 0.021
0.031 0.014 -0.015 0.266 -0.061 -0.005 0.036 -0.017
-0.008 -0.004 0.072 -0.061 0.421 0.021 -0.017 0.080
------------------------ 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 611.94949 1019.05640 -699.47222 -54.11830 -81.16661 -417.88216
Hartree 1285.62870 1443.94045 171.27234 -44.58723 -45.07830 -281.49070
E(xc) -204.20639 -203.60878 -204.51966 0.01102 -0.10791 -0.38601
Local -2477.01529 -3019.24559 -62.52009 101.39656 119.65555 681.85224
n-local 16.93621 16.56224 16.88984 0.73358 -0.92130 -0.39240
augment 7.23130 6.71888 7.70035 -0.30617 0.49826 0.90722
Kinetic 749.10368 726.65305 760.48528 -3.30984 7.14519 18.00533
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8392509 -2.3902849 -2.6311017 -0.1803802 0.0248745 0.6135231
in kB -4.5489835 -3.8296602 -4.2154914 -0.2890010 0.0398534 0.9829728
external PRESSURE = -4.1980450 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
-----------------------------------------------------------------------------------------------
-.504E+02 0.174E+03 0.778E+02 0.529E+02 -.189E+03 -.869E+02 -.275E+01 0.155E+02 0.918E+01 -.754E-04 -.358E-03 0.112E-03
-.859E+02 -.717E+02 -.339E+02 0.781E+02 0.717E+02 0.524E+02 0.786E+01 -.278E-01 -.185E+02 0.574E-03 0.302E-03 -.906E-03
0.920E+02 0.656E+02 -.123E+03 -.950E+02 -.686E+02 0.132E+03 0.290E+01 0.303E+01 -.959E+01 -.112E-03 -.494E-03 0.342E-03
0.164E+03 -.117E+03 0.771E+02 -.203E+03 0.117E+03 -.797E+02 0.393E+02 -.740E+00 0.240E+01 -.859E-03 0.932E-04 -.612E-04
0.825E+02 0.156E+03 -.296E+01 -.846E+02 -.160E+03 0.328E+01 0.238E+01 0.315E+01 -.415E+00 -.472E-03 -.253E-03 0.418E-03
-.156E+03 0.642E+02 0.569E+02 0.159E+03 -.654E+02 -.580E+02 -.338E+01 0.886E+00 0.989E+00 0.815E-03 -.822E-03 -.401E-03
0.424E+02 -.719E+02 -.144E+03 -.410E+02 0.752E+02 0.146E+03 -.141E+01 -.341E+01 -.226E+01 -.368E-03 0.286E-03 -.237E-03
-.439E+02 -.145E+03 0.596E+02 0.436E+02 0.148E+03 -.609E+02 0.339E+00 -.252E+01 0.132E+01 -.117E-04 0.126E-02 -.517E-03
0.388E+01 0.410E+02 -.322E+02 -.359E+01 -.433E+02 0.345E+02 -.257E+00 0.233E+01 -.216E+01 -.920E-05 -.637E-04 0.926E-04
0.349E+02 0.263E+02 0.312E+02 -.370E+02 -.271E+02 -.335E+02 0.209E+01 0.914E+00 0.221E+01 0.516E-05 -.232E-04 0.141E-04
-.251E+02 0.110E+02 0.476E+02 0.259E+02 -.112E+02 -.507E+02 -.903E+00 0.254E+00 0.302E+01 0.580E-04 -.547E-04 -.973E-04
-.422E+02 0.197E+02 -.227E+02 0.446E+02 -.207E+02 0.248E+02 -.233E+01 0.994E+00 -.200E+01 0.749E-04 -.393E-04 0.225E-04
0.325E+02 -.719E+01 -.427E+02 -.349E+02 0.727E+01 0.449E+02 0.226E+01 -.941E-02 -.231E+01 -.437E-04 0.180E-06 0.410E-04
-.226E+02 -.300E+02 -.354E+02 0.256E+02 0.317E+02 0.365E+02 -.275E+01 -.157E+01 -.736E+00 -.932E-05 0.983E-04 0.901E-04
0.455E+01 -.368E+02 -.175E+02 -.608E+01 0.386E+02 0.195E+02 0.162E+01 -.170E+01 -.203E+01 -.182E-04 0.141E-03 -.216E-04
0.805E+01 -.168E+02 0.437E+02 -.944E+01 0.169E+02 -.465E+02 0.136E+01 -.861E-01 0.277E+01 0.163E-04 0.102E-03 -.373E-04
-.353E+02 -.244E+02 0.903E+01 0.381E+02 0.255E+02 -.927E+01 -.293E+01 -.106E+01 0.265E+00 -.733E-04 0.398E-04 -.504E-04
-.416E+02 -.502E+02 0.646E+02 0.467E+02 0.533E+02 -.692E+02 -.555E+01 -.312E+01 0.484E+01 -.375E-03 -.135E-03 0.279E-03
-----------------------------------------------------------------------------------------------
-.379E+02 -.128E+02 0.130E+02 0.142E-13 0.568E-13 -.114E-12 0.379E+02 0.128E+02 -.130E+02 -.883E-03 0.777E-04 -.919E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74162 2.48554 4.90006 -0.267502 0.064070 0.039945
5.65782 5.01024 5.03905 0.051525 0.040670 0.036881
2.76613 3.65397 6.34404 -0.134742 0.066479 0.072296
1.81109 6.01257 5.28993 0.169290 0.007754 -0.177205
3.26089 2.28963 5.60725 0.234404 -0.203680 -0.097738
6.04341 3.45686 4.68735 -0.021948 -0.273552 -0.083731
2.40066 5.22933 6.62965 -0.004886 -0.087391 -0.229990
5.67908 6.55386 4.46752 0.011318 0.100062 0.045768
3.38353 1.21044 6.62033 0.030560 0.018870 0.093411
2.28578 1.87289 4.56409 0.014829 0.111370 -0.077592
6.46939 3.35034 3.26420 -0.004710 0.015265 -0.027239
7.11291 3.00704 5.60584 0.111674 0.004950 0.093351
1.35985 5.23975 7.68488 -0.067245 0.068344 -0.061293
3.64030 5.93772 6.98281 0.252133 0.054652 0.340089
4.88576 7.37534 5.43193 0.088885 0.047215 -0.077884
5.01132 6.59471 3.13469 -0.027783 0.035593 -0.091300
7.07699 7.06338 4.34157 -0.055785 0.012559 0.026775
2.51434 6.38156 4.71540 -0.380016 -0.083228 0.175455
-----------------------------------------------------------------------------------
total drift: -0.003015 0.007959 0.014294
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3228212445 eV
energy without entropy= -90.3365168400 energy(sigma->0) = -90.32738644
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.974 0.005 4.214
2 1.235 2.975 0.005 4.216
3 1.232 2.988 0.004 4.224
4 1.247 2.933 0.011 4.191
5 0.669 0.956 0.311 1.936
6 0.672 0.963 0.312 1.947
7 0.676 0.966 0.301 1.942
8 0.688 0.982 0.204 1.874
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.153 0.001 0.000 0.154
13 0.152 0.001 0.000 0.153
14 0.155 0.001 0.000 0.155
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.150
18 0.152 0.005 0.000 0.158
--------------------------------------------------
tot 9.18 15.75 1.15 26.08
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): 161.236
User time (sec): 160.380
System time (sec): 0.856
Elapsed time (sec): 161.567
Maximum memory used (kb): 885252.
Average memory used (kb): N/A
Minor page faults: 150783
Major page faults: 0
Voluntary context switches: 5793