./iterations/neb0_image06_iter94_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 00:51:44
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.470 0.223 0.491- 5 1.65 6 1.65
2 0.548 0.472 0.408- 6 1.62 8 1.63
3 0.325 0.353 0.680- 7 1.65 5 1.65
4 0.362 0.584 0.544- 7 1.65 8 1.70
5 0.331 0.223 0.578- 9 1.49 10 1.49 1 1.65 3 1.65
6 0.595 0.321 0.445- 11 1.48 12 1.49 2 1.62 1 1.65
7 0.295 0.515 0.677- 14 1.49 13 1.49 3 1.65 4 1.65
8 0.497 0.622 0.447- 17 1.49 16 1.52 2 1.63 4 1.70
9 0.327 0.100 0.662- 5 1.49
10 0.215 0.231 0.484- 5 1.49
11 0.654 0.268 0.320- 6 1.48
12 0.691 0.328 0.559- 6 1.49
13 0.148 0.540 0.670- 7 1.49
14 0.355 0.572 0.801- 7 1.49
15 0.367 0.796 0.437-
16 0.505 0.679 0.306- 8 1.52
17 0.595 0.695 0.532- 8 1.49
18 0.330 0.751 0.490-
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)
0.470412510 0.223323240 0.490784880
0.547841190 0.471684010 0.408137130
0.325235720 0.353034850 0.679851340
0.362487600 0.583751990 0.543638950
0.330829030 0.223036320 0.578184770
0.595115800 0.321168420 0.445412830
0.294588890 0.514853490 0.677289550
0.497293840 0.621533580 0.447156500
0.327055130 0.099776030 0.661864560
0.214909130 0.230519410 0.484164070
0.653977320 0.268483740 0.320237900
0.691072750 0.328011410 0.559094540
0.147676050 0.540434710 0.669709550
0.355105930 0.571881020 0.800700690
0.366833950 0.796094100 0.437000860
0.504644210 0.678620200 0.306361680
0.595198070 0.695137390 0.531897550
0.329808980 0.751174080 0.489570640
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)
0.47041251 0.22332324 0.49078488
0.54784119 0.47168401 0.40813713
0.32523572 0.35303485 0.67985134
0.36248760 0.58375199 0.54363895
0.33082903 0.22303632 0.57818477
0.59511580 0.32116842 0.44541283
0.29458889 0.51485349 0.67728955
0.49729384 0.62153358 0.44715650
0.32705513 0.09977603 0.66186456
0.21490913 0.23051941 0.48416407
0.65397732 0.26848374 0.32023790
0.69107275 0.32801141 0.55909454
0.14767605 0.54043471 0.66970955
0.35510593 0.57188102 0.80070069
0.36683395 0.79609410 0.43700086
0.50464421 0.67862020 0.30636168
0.59519807 0.69513739 0.53189755
0.32980898 0.75117408 0.48957064
position of ions in cartesian coordinates (Angst):
4.70412510 2.23323240 4.90784880
5.47841190 4.71684010 4.08137130
3.25235720 3.53034850 6.79851340
3.62487600 5.83751990 5.43638950
3.30829030 2.23036320 5.78184770
5.95115800 3.21168420 4.45412830
2.94588890 5.14853490 6.77289550
4.97293840 6.21533580 4.47156500
3.27055130 0.99776030 6.61864560
2.14909130 2.30519410 4.84164070
6.53977320 2.68483740 3.20237900
6.91072750 3.28011410 5.59094540
1.47676050 5.40434710 6.69709550
3.55105930 5.71881020 8.00700690
3.66833950 7.96094100 4.37000860
5.04644210 6.78620200 3.06361680
5.95198070 6.95137390 5.31897550
3.29808980 7.51174080 4.89570640
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1350
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3749470E+03 (-0.1430597E+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 = 1139.23813192
-Hartree energ DENC = -2930.20786122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.53561859
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00274793
eigenvalues EBANDS = -267.34093067
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.94702867 eV
energy without entropy = 374.94977661 energy(sigma->0) = 374.94794465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3713777E+03 (-0.3592731E+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 = 1139.23813192
-Hartree energ DENC = -2930.20786122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.53561859
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00783884
eigenvalues EBANDS = -638.72924015
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.56930596 eV
energy without entropy = 3.56146712 energy(sigma->0) = 3.56669302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9916105E+02 (-0.9883664E+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 = 1139.23813192
-Hartree energ DENC = -2930.20786122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.53561859
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01543226
eigenvalues EBANDS = -737.89788554
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.59174600 eV
energy without entropy = -95.60717826 energy(sigma->0) = -95.59689009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4576038E+01 (-0.4565188E+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 = 1139.23813192
-Hartree energ DENC = -2930.20786122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.53561859
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01863490
eigenvalues EBANDS = -742.47712608
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.16778391 eV
energy without entropy = -100.18641881 energy(sigma->0) = -100.17399554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9435591E-01 (-0.9431307E-01)
number of electron 50.0000041 magnetization
augmentation part 2.7009736 magnetization
Broyden mixing:
rms(total) = 0.22560E+01 rms(broyden)= 0.22552E+01
rms(prec ) = 0.27595E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.23813192
-Hartree energ DENC = -2930.20786122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.53561859
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01830608
eigenvalues EBANDS = -742.57115317
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26213982 eV
energy without entropy = -100.28044590 energy(sigma->0) = -100.26824184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) : 0.8606997E+01 (-0.3095700E+01)
number of electron 50.0000036 magnetization
augmentation part 2.1335854 magnetization
Broyden mixing:
rms(total) = 0.11758E+01 rms(broyden)= 0.11754E+01
rms(prec ) = 0.13065E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1857
1.1857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.23813192
-Hartree energ DENC = -3032.75943249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.24625163
PAW double counting = 3137.69905959 -3076.07747073
entropy T*S EENTRO = 0.02325590
eigenvalues EBANDS = -636.66008993
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.65514292 eV
energy without entropy = -91.67839882 energy(sigma->0) = -91.66289488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8198780E+00 (-0.1719569E+00)
number of electron 50.0000035 magnetization
augmentation part 2.0431198 magnetization
Broyden mixing:
rms(total) = 0.48060E+00 rms(broyden)= 0.48054E+00
rms(prec ) = 0.58570E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2669
1.1251 1.4087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.23813192
-Hartree energ DENC = -3059.62559043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.35074396
PAW double counting = 4817.51007971 -4756.00758364
entropy T*S EENTRO = 0.02222226
eigenvalues EBANDS = -610.95841985
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83526488 eV
energy without entropy = -90.85748714 energy(sigma->0) = -90.84267230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3795024E+00 (-0.5251854E-01)
number of electron 50.0000035 magnetization
augmentation part 2.0634120 magnetization
Broyden mixing:
rms(total) = 0.16758E+00 rms(broyden)= 0.16757E+00
rms(prec ) = 0.22941E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4697
2.1908 1.1092 1.1092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.23813192
-Hartree energ DENC = -3075.29768154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.58562317
PAW double counting = 5548.85409441 -5487.35030548
entropy T*S EENTRO = 0.01874162
eigenvalues EBANDS = -596.13951774
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.45576245 eV
energy without entropy = -90.47450407 energy(sigma->0) = -90.46200966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9219843E-01 (-0.1323955E-01)
number of electron 50.0000035 magnetization
augmentation part 2.0654143 magnetization
Broyden mixing:
rms(total) = 0.42048E-01 rms(broyden)= 0.42027E-01
rms(prec ) = 0.87048E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5625
2.4202 1.0934 1.0934 1.6430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.23813192
-Hartree energ DENC = -3091.86807915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60168652
PAW double counting = 5851.46558609 -5790.01392007
entropy T*S EENTRO = 0.01675698
eigenvalues EBANDS = -580.43887752
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36356402 eV
energy without entropy = -90.38032100 energy(sigma->0) = -90.36914968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9929956E-02 (-0.4581350E-02)
number of electron 50.0000035 magnetization
augmentation part 2.0554993 magnetization
Broyden mixing:
rms(total) = 0.30744E-01 rms(broyden)= 0.30732E-01
rms(prec ) = 0.54625E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6491
2.4938 2.4938 0.9517 1.1530 1.1530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.23813192
-Hartree energ DENC = -3101.73368808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98671593
PAW double counting = 5864.33474849 -5802.89548539
entropy T*S EENTRO = 0.01578021
eigenvalues EBANDS = -570.93498834
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35363406 eV
energy without entropy = -90.36941428 energy(sigma->0) = -90.35889413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.4773049E-02 (-0.1373301E-02)
number of electron 50.0000035 magnetization
augmentation part 2.0631372 magnetization
Broyden mixing:
rms(total) = 0.17256E-01 rms(broyden)= 0.17247E-01
rms(prec ) = 0.31860E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5965
2.6813 2.2545 0.9414 1.1452 1.1452 1.4111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.23813192
-Hartree energ DENC = -3103.35457650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89982195
PAW double counting = 5773.46176927 -5711.97418972
entropy T*S EENTRO = 0.01545190
eigenvalues EBANDS = -569.27996711
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35840711 eV
energy without entropy = -90.37385901 energy(sigma->0) = -90.36355775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1830521E-02 (-0.2310406E-03)
number of electron 50.0000035 magnetization
augmentation part 2.0627512 magnetization
Broyden mixing:
rms(total) = 0.12723E-01 rms(broyden)= 0.12723E-01
rms(prec ) = 0.22623E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7648
3.5040 2.6682 1.7107 0.9564 1.1973 1.1584 1.1584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.23813192
-Hartree energ DENC = -3105.72257803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98680519
PAW double counting = 5794.92634738 -5733.43968260
entropy T*S EENTRO = 0.01502921
eigenvalues EBANDS = -566.99944190
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36023763 eV
energy without entropy = -90.37526685 energy(sigma->0) = -90.36524737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 657
total energy-change (2. order) :-0.4883786E-02 (-0.4016682E-03)
number of electron 50.0000035 magnetization
augmentation part 2.0583438 magnetization
Broyden mixing:
rms(total) = 0.75266E-02 rms(broyden)= 0.75183E-02
rms(prec ) = 0.11845E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7253
3.8399 2.5653 2.1440 0.9354 1.1017 1.1017 1.0572 1.0572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.23813192
-Hartree energ DENC = -3108.06049347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02656476
PAW double counting = 5802.96193908 -5741.47505352
entropy T*S EENTRO = 0.01441880
eigenvalues EBANDS = -564.70578019
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36512142 eV
energy without entropy = -90.37954022 energy(sigma->0) = -90.36992769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1504397E-02 (-0.5495074E-04)
number of electron 50.0000035 magnetization
augmentation part 2.0592067 magnetization
Broyden mixing:
rms(total) = 0.54626E-02 rms(broyden)= 0.54621E-02
rms(prec ) = 0.86307E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7432
4.2458 2.5055 2.5055 1.1823 1.1823 0.9994 0.8971 1.0855 1.0855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.23813192
-Hartree energ DENC = -3108.39526207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03096473
PAW double counting = 5803.77282461 -5742.28320044
entropy T*S EENTRO = 0.01446416
eigenvalues EBANDS = -564.37969991
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36662582 eV
energy without entropy = -90.38108997 energy(sigma->0) = -90.37144720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 660
total energy-change (2. order) :-0.3101519E-02 (-0.9165872E-04)
number of electron 50.0000035 magnetization
augmentation part 2.0591649 magnetization
Broyden mixing:
rms(total) = 0.44990E-02 rms(broyden)= 0.44964E-02
rms(prec ) = 0.63034E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8620
5.7058 2.6912 2.3953 1.6220 1.0839 1.0839 0.9339 0.9339 1.0847 1.0847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.23813192
-Hartree energ DENC = -3108.88209003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04213917
PAW double counting = 5807.91075054 -5746.42474031
entropy T*S EENTRO = 0.01464989
eigenvalues EBANDS = -563.90371971
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36972734 eV
energy without entropy = -90.38437722 energy(sigma->0) = -90.37461063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.1028946E-02 (-0.2383055E-04)
number of electron 50.0000035 magnetization
augmentation part 2.0601631 magnetization
Broyden mixing:
rms(total) = 0.35580E-02 rms(broyden)= 0.35572E-02
rms(prec ) = 0.47794E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8124
5.9438 2.6500 2.6500 1.7079 1.0887 1.0887 1.0271 1.0271 0.8571 0.9483
0.9483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.23813192
-Hartree energ DENC = -3108.74887411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02548323
PAW double counting = 5800.72790812 -5739.23964025
entropy T*S EENTRO = 0.01461745
eigenvalues EBANDS = -564.02353384
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37075628 eV
energy without entropy = -90.38537373 energy(sigma->0) = -90.37562877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.5210070E-03 (-0.1114859E-04)
number of electron 50.0000035 magnetization
augmentation part 2.0603956 magnetization
Broyden mixing:
rms(total) = 0.16733E-02 rms(broyden)= 0.16719E-02
rms(prec ) = 0.24621E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8761
6.4693 2.8028 2.4916 1.9862 1.0805 1.0805 1.4308 1.1116 1.1116 0.9491
0.9998 0.9998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.23813192
-Hartree energ DENC = -3108.76240447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02471756
PAW double counting = 5801.75879081 -5740.27059755
entropy T*S EENTRO = 0.01452399
eigenvalues EBANDS = -564.00959074
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37127729 eV
energy without entropy = -90.38580128 energy(sigma->0) = -90.37611862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.6738098E-03 (-0.1341423E-04)
number of electron 50.0000035 magnetization
augmentation part 2.0598471 magnetization
Broyden mixing:
rms(total) = 0.11736E-02 rms(broyden)= 0.11724E-02
rms(prec ) = 0.15743E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9444
7.3206 3.6761 2.6153 2.1973 1.4617 1.0579 1.0579 1.0784 1.0784 0.8961
0.8961 0.9706 0.9706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.23813192
-Hartree energ DENC = -3108.71053900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02129725
PAW double counting = 5803.01481577 -5741.52727340
entropy T*S EENTRO = 0.01447718
eigenvalues EBANDS = -564.05801201
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37195110 eV
energy without entropy = -90.38642828 energy(sigma->0) = -90.37677683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 501
total energy-change (2. order) :-0.1340347E-03 (-0.1294367E-05)
number of electron 50.0000035 magnetization
augmentation part 2.0599689 magnetization
Broyden mixing:
rms(total) = 0.10504E-02 rms(broyden)= 0.10504E-02
rms(prec ) = 0.13067E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9202
7.4669 3.7878 2.5571 2.2711 1.5514 1.0479 1.0479 1.0888 1.0888 1.1036
1.1036 0.9166 0.9257 0.9257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.23813192
-Hartree energ DENC = -3108.68740077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.01945856
PAW double counting = 5802.72949886 -5741.24158364
entropy T*S EENTRO = 0.01448259
eigenvalues EBANDS = -564.07982385
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37208513 eV
energy without entropy = -90.38656772 energy(sigma->0) = -90.37691266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 468
total energy-change (2. order) :-0.7866458E-04 (-0.1611678E-05)
number of electron 50.0000035 magnetization
augmentation part 2.0601306 magnetization
Broyden mixing:
rms(total) = 0.76910E-03 rms(broyden)= 0.76879E-03
rms(prec ) = 0.97720E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9263
7.5176 4.1505 2.5315 2.5315 1.7820 1.1289 1.1289 1.1473 1.1473 1.1037
0.9500 0.9617 0.9617 0.9261 0.9261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.23813192
-Hartree energ DENC = -3108.66647870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.01860664
PAW double counting = 5802.17661033 -5740.68849176
entropy T*S EENTRO = 0.01449840
eigenvalues EBANDS = -564.10019182
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37216380 eV
energy without entropy = -90.38666220 energy(sigma->0) = -90.37699660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.4972985E-04 (-0.5228070E-06)
number of electron 50.0000035 magnetization
augmentation part 2.0600853 magnetization
Broyden mixing:
rms(total) = 0.44561E-03 rms(broyden)= 0.44555E-03
rms(prec ) = 0.57695E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9805
7.7071 4.5402 2.7237 2.7237 2.0362 1.6326 1.0536 1.0536 1.0937 1.0937
1.1233 1.1233 0.9603 0.9603 0.9133 0.9489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.23813192
-Hartree energ DENC = -3108.66571029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.01890007
PAW double counting = 5802.27291890 -5740.78503281
entropy T*S EENTRO = 0.01451313
eigenvalues EBANDS = -564.10108565
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37221353 eV
energy without entropy = -90.38672666 energy(sigma->0) = -90.37705124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 430
total energy-change (2. order) :-0.2262582E-04 (-0.1337239E-05)
number of electron 50.0000035 magnetization
augmentation part 2.0600617 magnetization
Broyden mixing:
rms(total) = 0.46452E-03 rms(broyden)= 0.46403E-03
rms(prec ) = 0.57343E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9448
7.8439 4.7538 2.9237 2.5115 2.0576 1.7301 1.1204 1.1204 1.0320 1.0320
1.1055 1.1055 1.0377 1.0377 0.9272 0.8609 0.8609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.23813192
-Hartree energ DENC = -3108.67020049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.01926312
PAW double counting = 5802.26101843 -5740.77316303
entropy T*S EENTRO = 0.01453318
eigenvalues EBANDS = -564.09697046
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37223615 eV
energy without entropy = -90.38676933 energy(sigma->0) = -90.37708055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3012407E-05 (-0.2549954E-06)
number of electron 50.0000035 magnetization
augmentation part 2.0600617 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.23813192
-Hartree energ DENC = -3108.67494763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.01953546
PAW double counting = 5802.44166289 -5740.95385741
entropy T*S EENTRO = 0.01452187
eigenvalues EBANDS = -564.09243746
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37223917 eV
energy without entropy = -90.38676104 energy(sigma->0) = -90.37707979
--------------------------------------------------------------------------------------------------------
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 -79.6157 2 -79.5192 3 -79.6567 4 -79.6116 5 -93.1219
6 -92.9570 7 -93.1643 8 -93.3766 9 -39.6782 10 -39.6051
11 -39.5508 12 -39.5300 13 -39.7046 14 -39.6911 15 -40.6829
16 -39.6488 17 -39.7484 18 -41.1208
E-fermi : -5.6136 XC(G=0): -2.5699 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2513 2.00000
2 -23.7432 2.00000
3 -23.6540 2.00000
4 -23.1121 2.00000
5 -14.3100 2.00000
6 -13.0888 2.00000
7 -12.9803 2.00000
8 -11.2398 2.00000
9 -10.7239 2.00000
10 -9.9359 2.00000
11 -9.5613 2.00000
12 -9.2178 2.00000
13 -9.1272 2.00000
14 -8.8506 2.00000
15 -8.4614 2.00000
16 -8.4218 2.00000
17 -8.0203 2.00000
18 -7.4901 2.00000
19 -7.4389 2.00000
20 -7.0455 2.00000
21 -6.9249 2.00000
22 -6.4440 2.00000
23 -6.1614 2.00075
24 -6.0465 2.00908
25 -5.7793 1.99383
26 -0.0176 0.00000
27 0.2567 0.00000
28 0.4557 0.00000
29 0.6520 0.00000
30 0.8067 0.00000
31 1.3056 0.00000
32 1.4025 0.00000
33 1.4673 0.00000
34 1.5753 0.00000
35 1.7134 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2516 2.00000
2 -23.7438 2.00000
3 -23.6545 2.00000
4 -23.1127 2.00000
5 -14.3102 2.00000
6 -13.0892 2.00000
7 -12.9806 2.00000
8 -11.2403 2.00000
9 -10.7241 2.00000
10 -9.9353 2.00000
11 -9.5625 2.00000
12 -9.2184 2.00000
13 -9.1283 2.00000
14 -8.8503 2.00000
15 -8.4623 2.00000
16 -8.4220 2.00000
17 -8.0207 2.00000
18 -7.4909 2.00000
19 -7.4399 2.00000
20 -7.0465 2.00000
21 -6.9260 2.00000
22 -6.4448 2.00000
23 -6.1619 2.00074
24 -6.0468 2.00903
25 -5.7826 2.00132
26 0.1354 0.00000
27 0.2793 0.00000
28 0.4256 0.00000
29 0.6743 0.00000
30 0.7856 0.00000
31 0.9952 0.00000
32 1.3577 0.00000
33 1.4119 0.00000
34 1.5589 0.00000
35 1.7420 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2517 2.00000
2 -23.7437 2.00000
3 -23.6545 2.00000
4 -23.1126 2.00000
5 -14.3087 2.00000
6 -13.0938 2.00000
7 -12.9807 2.00000
8 -11.2303 2.00000
9 -10.7199 2.00000
10 -9.9503 2.00000
11 -9.5672 2.00000
12 -9.2292 2.00000
13 -9.1273 2.00000
14 -8.8510 2.00000
15 -8.4621 2.00000
16 -8.3898 2.00000
17 -8.0334 2.00000
18 -7.4813 2.00000
19 -7.4345 2.00000
20 -7.0511 2.00000
21 -6.9223 2.00000
22 -6.4505 2.00000
23 -6.1732 2.00055
24 -6.0570 2.00746
25 -5.7732 1.97886
26 0.0886 0.00000
27 0.3243 0.00000
28 0.5007 0.00000
29 0.5707 0.00000
30 0.9380 0.00000
31 1.2389 0.00000
32 1.2834 0.00000
33 1.4093 0.00000
34 1.6371 0.00000
35 1.6424 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2517 2.00000
2 -23.7437 2.00000
3 -23.6544 2.00000
4 -23.1126 2.00000
5 -14.3102 2.00000
6 -13.0891 2.00000
7 -12.9805 2.00000
8 -11.2403 2.00000
9 -10.7243 2.00000
10 -9.9363 2.00000
11 -9.5617 2.00000
12 -9.2183 2.00000
13 -9.1285 2.00000
14 -8.8508 2.00000
15 -8.4606 2.00000
16 -8.4222 2.00000
17 -8.0216 2.00000
18 -7.4908 2.00000
19 -7.4399 2.00000
20 -7.0468 2.00000
21 -6.9236 2.00000
22 -6.4449 2.00000
23 -6.1642 2.00070
24 -6.0471 2.00898
25 -5.7810 1.99764
26 0.1232 0.00000
27 0.2551 0.00000
28 0.4993 0.00000
29 0.6100 0.00000
30 0.8180 0.00000
31 0.8620 0.00000
32 1.3537 0.00000
33 1.5461 0.00000
34 1.6802 0.00000
35 1.7002 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2516 2.00000
2 -23.7438 2.00000
3 -23.6545 2.00000
4 -23.1126 2.00000
5 -14.3087 2.00000
6 -13.0939 2.00000
7 -12.9807 2.00000
8 -11.2303 2.00000
9 -10.7194 2.00000
10 -9.9494 2.00000
11 -9.5680 2.00000
12 -9.2294 2.00000
13 -9.1279 2.00000
14 -8.8503 2.00000
15 -8.4624 2.00000
16 -8.3894 2.00000
17 -8.0334 2.00000
18 -7.4811 2.00000
19 -7.4349 2.00000
20 -7.0513 2.00000
21 -6.9227 2.00000
22 -6.4499 2.00000
23 -6.1731 2.00055
24 -6.0562 2.00757
25 -5.7758 1.98551
26 0.2559 0.00000
27 0.3331 0.00000
28 0.5590 0.00000
29 0.6019 0.00000
30 0.8747 0.00000
31 0.9399 0.00000
32 1.3275 0.00000
33 1.4072 0.00000
34 1.4687 0.00000
35 1.6247 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2516 2.00000
2 -23.7438 2.00000
3 -23.6545 2.00000
4 -23.1125 2.00000
5 -14.3087 2.00000
6 -13.0938 2.00000
7 -12.9805 2.00000
8 -11.2303 2.00000
9 -10.7196 2.00000
10 -9.9505 2.00000
11 -9.5671 2.00000
12 -9.2293 2.00000
13 -9.1283 2.00000
14 -8.8508 2.00000
15 -8.4608 2.00000
16 -8.3898 2.00000
17 -8.0342 2.00000
18 -7.4812 2.00000
19 -7.4345 2.00000
20 -7.0513 2.00000
21 -6.9202 2.00000
22 -6.4504 2.00000
23 -6.1747 2.00053
24 -6.0568 2.00749
25 -5.7741 1.98131
26 0.2121 0.00000
27 0.3616 0.00000
28 0.4446 0.00000
29 0.6162 0.00000
30 0.9424 0.00000
31 0.9965 0.00000
32 1.2670 0.00000
33 1.4243 0.00000
34 1.5753 0.00000
35 1.6456 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2516 2.00000
2 -23.7436 2.00000
3 -23.6545 2.00000
4 -23.1127 2.00000
5 -14.3102 2.00000
6 -13.0891 2.00000
7 -12.9806 2.00000
8 -11.2404 2.00000
9 -10.7239 2.00000
10 -9.9353 2.00000
11 -9.5624 2.00000
12 -9.2184 2.00000
13 -9.1292 2.00000
14 -8.8502 2.00000
15 -8.4609 2.00000
16 -8.4219 2.00000
17 -8.0213 2.00000
18 -7.4909 2.00000
19 -7.4402 2.00000
20 -7.0469 2.00000
21 -6.9240 2.00000
22 -6.4447 2.00000
23 -6.1635 2.00071
24 -6.0465 2.00908
25 -5.7836 2.00342
26 0.1789 0.00000
27 0.2881 0.00000
28 0.5389 0.00000
29 0.6775 0.00000
30 0.8157 0.00000
31 0.9548 0.00000
32 1.2342 0.00000
33 1.3922 0.00000
34 1.4991 0.00000
35 1.6275 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2512 2.00000
2 -23.7434 2.00000
3 -23.6542 2.00000
4 -23.1122 2.00000
5 -14.3086 2.00000
6 -13.0936 2.00000
7 -12.9804 2.00000
8 -11.2298 2.00000
9 -10.7189 2.00000
10 -9.9491 2.00000
11 -9.5677 2.00000
12 -9.2291 2.00000
13 -9.1287 2.00000
14 -8.8497 2.00000
15 -8.4607 2.00000
16 -8.3891 2.00000
17 -8.0336 2.00000
18 -7.4806 2.00000
19 -7.4342 2.00000
20 -7.0510 2.00000
21 -6.9204 2.00000
22 -6.4494 2.00000
23 -6.1742 2.00054
24 -6.0554 2.00769
25 -5.7763 1.98667
26 0.3129 0.00000
27 0.3531 0.00000
28 0.5441 0.00000
29 0.6148 0.00000
30 0.9676 0.00000
31 1.0368 0.00000
32 1.2364 0.00000
33 1.2962 0.00000
34 1.5355 0.00000
35 1.5808 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
13.667 -16.746 -0.045 -0.020 0.008 0.057 0.025 -0.010
-16.746 20.547 0.058 0.025 -0.010 -0.073 -0.032 0.013
-0.045 0.058 -10.242 0.014 -0.041 12.650 -0.019 0.054
-0.020 0.025 0.014 -10.237 0.061 -0.019 12.644 -0.082
0.008 -0.010 -0.041 0.061 -10.325 0.054 -0.082 12.761
0.057 -0.073 12.650 -0.019 0.054 -15.544 0.026 -0.073
0.025 -0.032 -0.019 12.644 -0.082 0.026 -15.536 0.110
-0.010 0.013 0.054 -0.082 12.761 -0.073 0.110 -15.693
total augmentation occupancy for first ion, spin component: 1
3.002 0.568 0.158 0.069 -0.026 0.064 0.028 -0.011
0.568 0.139 0.148 0.065 -0.026 0.030 0.013 -0.005
0.158 0.148 2.273 -0.031 0.080 0.287 -0.020 0.056
0.069 0.065 -0.031 2.285 -0.115 -0.020 0.285 -0.083
-0.026 -0.026 0.080 -0.115 2.443 0.056 -0.083 0.402
0.064 0.030 0.287 -0.020 0.056 0.041 -0.006 0.016
0.028 0.013 -0.020 0.285 -0.083 -0.006 0.041 -0.023
-0.011 -0.005 0.056 -0.083 0.402 0.016 -0.023 0.074
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 45.84154 1295.31909 -201.92462 -63.50858 -100.03442 -738.42850
Hartree 780.74692 1716.36818 611.56673 -52.60235 -64.41590 -485.67308
E(xc) -204.59848 -203.84564 -204.85984 -0.11839 -0.21288 -0.66608
Local -1406.41558 -3568.30680 -998.71659 116.19555 160.03702 1201.88820
n-local 12.85102 14.48334 15.93700 1.26016 0.43089 0.15206
augment 7.89147 6.85839 7.80447 -0.19594 0.09987 0.73646
Kinetic 752.56445 732.74601 757.52649 -3.75485 4.61927 23.58707
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5856130 1.1556252 -5.1333053 -2.7244079 0.5238397 1.5961275
in kB -5.7447879 1.8515164 -8.2244653 -4.3649845 0.8392842 2.5572793
external PRESSURE = -4.0392456 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
-----------------------------------------------------------------------------------------------
-.441E+02 0.197E+03 0.653E+02 0.473E+02 -.216E+03 -.734E+02 -.328E+01 0.186E+02 0.812E+01 0.808E-04 0.155E-03 0.263E-03
-.119E+03 -.367E+02 0.159E+03 0.120E+03 0.377E+02 -.176E+03 -.102E+00 -.128E+01 0.166E+02 0.334E-03 0.372E-04 0.227E-03
0.700E+02 0.691E+02 -.198E+03 -.649E+02 -.755E+02 0.218E+03 -.515E+01 0.632E+01 -.200E+02 0.153E-04 -.195E-03 0.112E-02
0.991E+02 -.132E+03 0.626E+01 -.109E+03 0.137E+03 -.144E+02 0.996E+01 -.519E+01 0.797E+01 0.103E-03 0.377E-03 0.416E-03
0.116E+03 0.145E+03 -.109E+02 -.119E+03 -.146E+03 0.106E+02 0.265E+01 0.190E+01 0.355E+00 -.775E-03 0.118E-02 0.169E-02
-.170E+03 0.768E+02 0.409E+02 0.174E+03 -.765E+02 -.413E+02 -.330E+01 -.652E+00 0.451E+00 0.886E-03 -.313E-03 0.366E-04
0.108E+03 -.852E+02 -.138E+03 -.110E+03 0.866E+02 0.141E+03 0.164E+01 -.139E+01 -.270E+01 0.260E-04 -.188E-02 0.811E-03
-.643E+02 -.167E+03 0.622E+02 0.715E+02 0.166E+03 -.636E+02 -.739E+01 0.170E+00 0.162E+01 0.250E-03 0.109E-02 -.337E-04
0.110E+02 0.422E+02 -.274E+02 -.110E+02 -.447E+02 0.291E+02 0.808E-01 0.262E+01 -.179E+01 -.634E-04 -.208E-06 0.768E-04
0.458E+02 0.150E+02 0.275E+02 -.482E+02 -.149E+02 -.294E+02 0.242E+01 -.157E+00 0.197E+01 -.527E-04 0.302E-05 0.721E-04
-.314E+02 0.223E+02 0.415E+02 0.327E+02 -.236E+02 -.442E+02 -.127E+01 0.109E+01 0.276E+01 0.624E-04 -.327E-04 -.407E-04
-.466E+02 0.686E+01 -.291E+02 0.487E+02 -.676E+01 0.315E+02 -.201E+01 -.150E+00 -.241E+01 0.569E-04 0.186E-04 0.397E-04
0.514E+02 -.146E+02 -.113E+02 -.544E+02 0.151E+02 0.112E+02 0.310E+01 -.542E+00 0.159E+00 -.382E-04 -.424E-04 0.953E-04
-.699E+01 -.237E+02 -.490E+02 0.827E+01 0.249E+02 0.516E+02 -.130E+01 -.121E+01 -.264E+01 -.225E-04 -.430E-04 0.550E-04
0.340E+01 -.390E+02 0.249E+02 -.195E+01 0.421E+02 -.277E+02 -.194E+01 -.283E+01 0.309E+01 0.564E-05 0.526E-04 0.408E-04
-.765E+01 -.285E+02 0.458E+02 0.726E+01 0.296E+02 -.480E+02 -.322E+00 -.101E+01 0.281E+01 0.725E-05 0.101E-03 -.255E-04
-.387E+02 -.338E+02 -.188E+02 0.407E+02 0.354E+02 0.207E+02 -.211E+01 -.156E+01 -.177E+01 -.237E-04 0.432E-04 0.148E-05
0.300E+02 -.314E+02 -.267E+01 -.322E+02 0.299E+02 0.520E+01 0.247E+01 0.258E+01 -.319E+01 0.187E-04 0.197E-03 -.227E-04
-----------------------------------------------------------------------------------------------
0.587E+01 -.173E+02 -.114E+02 -.142E-13 0.391E-13 0.258E-13 -.586E+01 0.173E+02 0.114E+02 0.871E-03 0.748E-03 0.482E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70413 2.23323 4.90785 -0.101140 0.057261 0.001697
5.47841 4.71684 4.08137 0.358318 -0.301725 -0.102996
3.25236 3.53035 6.79851 -0.062846 -0.060786 -0.003167
3.62488 5.83752 5.43639 0.313765 -0.190483 -0.163741
3.30829 2.23036 5.78185 -0.002754 0.040262 -0.008243
5.95116 3.21168 4.45413 0.155801 -0.311832 0.064614
2.94589 5.14853 6.77290 0.200078 0.000523 -0.252459
4.97294 6.21534 4.47156 -0.126284 -0.477250 0.201870
3.27055 0.99776 6.61865 0.026509 0.073169 -0.065833
2.14909 2.30519 4.84164 0.061533 -0.048951 0.025007
6.53977 2.68484 3.20238 0.070381 -0.244903 0.028094
6.91073 3.28011 5.59095 0.091133 -0.058312 -0.005155
1.47676 5.40435 6.69710 0.093749 -0.042430 0.000729
3.55106 5.71881 8.00701 -0.022920 0.013275 -0.021151
3.66834 7.96094 4.37001 -0.490440 0.341890 0.277360
5.04644 6.78620 3.06362 -0.704246 0.114073 0.607879
5.95198 6.95137 5.31898 -0.111697 0.033024 0.074330
3.29809 7.51174 4.89571 0.251059 1.063196 -0.658835
-----------------------------------------------------------------------------------
total drift: 0.007868 -0.001935 -0.000219
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3722391672 eV
energy without entropy= -90.3867610419 energy(sigma->0) = -90.37707979
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.968 0.005 4.211
2 1.236 2.994 0.005 4.236
3 1.238 2.966 0.005 4.209
4 1.235 2.966 0.004 4.206
5 0.672 0.951 0.300 1.923
6 0.673 0.966 0.316 1.955
7 0.671 0.949 0.302 1.923
8 0.667 0.920 0.293 1.880
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.151 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.159
16 0.147 0.001 0.000 0.148
17 0.152 0.001 0.000 0.152
18 0.147 0.002 0.000 0.149
--------------------------------------------------
tot 9.15 15.69 1.23 26.07
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 160.942
User time (sec): 160.110
System time (sec): 0.832
Elapsed time (sec): 161.158
Maximum memory used (kb): 887376.
Average memory used (kb): N/A
Minor page faults: 180279
Major page faults: 0
Voluntary context switches: 3385