iterations/neb0_image06_iter88_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 00:34:52
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 0.490- 6 1.64 5 1.65
2 0.545 0.470 0.409- 6 1.62 8 1.63
3 0.326 0.353 0.680- 5 1.65 7 1.65
4 0.364 0.585 0.546- 7 1.65 8 1.70
5 0.331 0.224 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 1.48 2 1.62 1 1.64
7 0.295 0.515 0.678- 14 1.49 13 1.50 3 1.65 4 1.65
8 0.498 0.621 0.448- 17 1.49 16 1.51 2 1.63 4 1.70
9 0.327 0.101 0.663- 5 1.49
10 0.215 0.231 0.484- 5 1.49
11 0.655 0.269 0.319- 6 1.48
12 0.689 0.330 0.558- 6 1.48
13 0.148 0.540 0.671- 7 1.50
14 0.353 0.571 0.804- 7 1.49
15 0.367 0.793 0.432-
16 0.505 0.679 0.308- 8 1.51
17 0.597 0.695 0.533- 8 1.49
18 0.330 0.750 0.486-
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)
0.469920800 0.223310840 0.489871360
0.545151180 0.470438110 0.408532920
0.325557200 0.353339490 0.679740230
0.364302400 0.584904230 0.545688660
0.331057420 0.223883230 0.578158240
0.594509360 0.320692990 0.444577360
0.295054780 0.515228120 0.678391670
0.498252070 0.621219250 0.447699470
0.327062430 0.101437030 0.662663870
0.215454420 0.231005830 0.484113600
0.654554520 0.269449690 0.319340840
0.689420620 0.330308380 0.558212300
0.147808880 0.540457090 0.671128620
0.353157790 0.570920870 0.803996890
0.367097320 0.792619060 0.432471570
0.505305230 0.679036530 0.307983460
0.596769700 0.694584120 0.532630670
0.329649990 0.749683120 0.485856260
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)
0.46992080 0.22331084 0.48987136
0.54515118 0.47043811 0.40853292
0.32555720 0.35333949 0.67974023
0.36430240 0.58490423 0.54568866
0.33105742 0.22388323 0.57815824
0.59450936 0.32069299 0.44457736
0.29505478 0.51522812 0.67839167
0.49825207 0.62121925 0.44769947
0.32706243 0.10143703 0.66266387
0.21545442 0.23100583 0.48411360
0.65455452 0.26944969 0.31934084
0.68942062 0.33030838 0.55821230
0.14780888 0.54045709 0.67112862
0.35315779 0.57092087 0.80399689
0.36709732 0.79261906 0.43247157
0.50530523 0.67903653 0.30798346
0.59676970 0.69458412 0.53263067
0.32964999 0.74968312 0.48585626
position of ions in cartesian coordinates (Angst):
4.69920800 2.23310840 4.89871360
5.45151180 4.70438110 4.08532920
3.25557200 3.53339490 6.79740230
3.64302400 5.84904230 5.45688660
3.31057420 2.23883230 5.78158240
5.94509360 3.20692990 4.44577360
2.95054780 5.15228120 6.78391670
4.98252070 6.21219250 4.47699470
3.27062430 1.01437030 6.62663870
2.15454420 2.31005830 4.84113600
6.54554520 2.69449690 3.19340840
6.89420620 3.30308380 5.58212300
1.47808880 5.40457090 6.71128620
3.53157790 5.70920870 8.03996890
3.67097320 7.92619060 4.32471570
5.05305230 6.79036530 3.07983460
5.96769700 6.94584120 5.32630670
3.29649990 7.49683120 4.85856260
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1348
Maximum index for augmentation-charges 4062 (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) : 0.3755961E+03 (-0.1430977E+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 = 1146.09358915
-Hartree energ DENC = -2936.10723749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.58746108
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00558037
eigenvalues EBANDS = -267.69691652
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.59613384 eV
energy without entropy = 375.60171421 energy(sigma->0) = 375.59799396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3719538E+03 (-0.3597284E+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 = 1146.09358915
-Hartree energ DENC = -2936.10723749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.58746108
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00795063
eigenvalues EBANDS = -639.66421878
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.64236258 eV
energy without entropy = 3.63441195 energy(sigma->0) = 3.63971237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9920077E+02 (-0.9887771E+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 = 1146.09358915
-Hartree energ DENC = -2936.10723749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.58746108
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01617371
eigenvalues EBANDS = -738.87321001
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.55840557 eV
energy without entropy = -95.57457928 energy(sigma->0) = -95.56379681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4623805E+01 (-0.4612792E+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 = 1146.09358915
-Hartree energ DENC = -2936.10723749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.58746108
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01957028
eigenvalues EBANDS = -743.50041185
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18221084 eV
energy without entropy = -100.20178112 energy(sigma->0) = -100.18873426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9463774E-01 (-0.9459848E-01)
number of electron 49.9999976 magnetization
augmentation part 2.7037888 magnetization
Broyden mixing:
rms(total) = 0.22637E+01 rms(broyden)= 0.22628E+01
rms(prec ) = 0.27670E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.09358915
-Hartree energ DENC = -2936.10723749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.58746108
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01920629
eigenvalues EBANDS = -743.59468559
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27684858 eV
energy without entropy = -100.29605486 energy(sigma->0) = -100.28325067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 706
total energy-change (2. order) : 0.8639826E+01 (-0.3094009E+01)
number of electron 49.9999981 magnetization
augmentation part 2.1369863 magnetization
Broyden mixing:
rms(total) = 0.11804E+01 rms(broyden)= 0.11801E+01
rms(prec ) = 0.13116E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1885
1.1885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.09358915
-Hartree energ DENC = -3038.93051461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.30729075
PAW double counting = 3147.25203516 -3085.63813721
entropy T*S EENTRO = 0.02386625
eigenvalues EBANDS = -637.38030354
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.63702286 eV
energy without entropy = -91.66088911 energy(sigma->0) = -91.64497827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8301708E+00 (-0.1726452E+00)
number of electron 49.9999982 magnetization
augmentation part 2.0464074 magnetization
Broyden mixing:
rms(total) = 0.48091E+00 rms(broyden)= 0.48084E+00
rms(prec ) = 0.58602E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2683
1.1223 1.4144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.09358915
-Hartree energ DENC = -3066.07119126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.42944791
PAW double counting = 4844.79800294 -4783.30773946
entropy T*S EENTRO = 0.02374629
eigenvalues EBANDS = -611.40785879
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.80685203 eV
energy without entropy = -90.83059832 energy(sigma->0) = -90.81476746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3808339E+00 (-0.5212937E-01)
number of electron 49.9999981 magnetization
augmentation part 2.0663678 magnetization
Broyden mixing:
rms(total) = 0.16776E+00 rms(broyden)= 0.16774E+00
rms(prec ) = 0.22966E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4704
2.1920 1.1096 1.1096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.09358915
-Hartree energ DENC = -3081.90528732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.67116263
PAW double counting = 5584.50910250 -5523.02035374
entropy T*S EENTRO = 0.02104874
eigenvalues EBANDS = -596.43043127
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42601811 eV
energy without entropy = -90.44706685 energy(sigma->0) = -90.43303436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9248596E-01 (-0.1332067E-01)
number of electron 49.9999981 magnetization
augmentation part 2.0684217 magnetization
Broyden mixing:
rms(total) = 0.42233E-01 rms(broyden)= 0.42212E-01
rms(prec ) = 0.87203E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5561
2.4059 1.0926 1.0926 1.6335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.09358915
-Hartree energ DENC = -3098.52587999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68691562
PAW double counting = 5891.42755074 -5829.99105134
entropy T*S EENTRO = 0.01916358
eigenvalues EBANDS = -580.67897109
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33353215 eV
energy without entropy = -90.35269572 energy(sigma->0) = -90.33992001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9741184E-02 (-0.4368965E-02)
number of electron 49.9999981 magnetization
augmentation part 2.0587517 magnetization
Broyden mixing:
rms(total) = 0.30329E-01 rms(broyden)= 0.30317E-01
rms(prec ) = 0.54674E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6353
2.4643 2.4643 0.9487 1.1495 1.1495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.09358915
-Hartree energ DENC = -3108.18108285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06141189
PAW double counting = 5902.63126043 -5841.20649824
entropy T*S EENTRO = 0.01823808
eigenvalues EBANDS = -571.37586062
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32379096 eV
energy without entropy = -90.34202904 energy(sigma->0) = -90.32987032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.4584073E-02 (-0.1257093E-02)
number of electron 49.9999981 magnetization
augmentation part 2.0658478 magnetization
Broyden mixing:
rms(total) = 0.16385E-01 rms(broyden)= 0.16376E-01
rms(prec ) = 0.31607E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5778
2.6510 2.2563 0.9559 1.2944 1.1547 1.1547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.09358915
-Hartree energ DENC = -3110.02730093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99008412
PAW double counting = 5815.35111886 -5753.87990415
entropy T*S EENTRO = 0.01804330
eigenvalues EBANDS = -569.50915657
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32837504 eV
energy without entropy = -90.34641833 energy(sigma->0) = -90.33438947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1858296E-02 (-0.2261098E-03)
number of electron 49.9999981 magnetization
augmentation part 2.0652499 magnetization
Broyden mixing:
rms(total) = 0.11902E-01 rms(broyden)= 0.11901E-01
rms(prec ) = 0.22534E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7198
3.3329 2.6534 1.5305 0.9626 1.2551 1.1522 1.1522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.09358915
-Hartree energ DENC = -3112.33382496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07386572
PAW double counting = 5835.33803116 -5773.86785785
entropy T*S EENTRO = 0.01753945
eigenvalues EBANDS = -567.28672719
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33023333 eV
energy without entropy = -90.34777278 energy(sigma->0) = -90.33607982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 662
total energy-change (2. order) :-0.4672384E-02 (-0.3196524E-03)
number of electron 49.9999981 magnetization
augmentation part 2.0622882 magnetization
Broyden mixing:
rms(total) = 0.67860E-02 rms(broyden)= 0.67790E-02
rms(prec ) = 0.11698E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6865
3.6121 2.5365 2.0648 0.9263 1.1073 1.1073 1.0690 1.0690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.09358915
-Hartree energ DENC = -3114.50173823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10217924
PAW double counting = 5836.60085880 -5775.12693690
entropy T*S EENTRO = 0.01664084
eigenvalues EBANDS = -565.15464980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33490572 eV
energy without entropy = -90.35154656 energy(sigma->0) = -90.34045266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1646085E-02 (-0.5040212E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0627886 magnetization
Broyden mixing:
rms(total) = 0.50465E-02 rms(broyden)= 0.50460E-02
rms(prec ) = 0.85947E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7334
4.1894 2.4801 2.4801 1.1750 1.1750 0.9843 0.9033 1.1069 1.1069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.09358915
-Hartree energ DENC = -3114.96387246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11205082
PAW double counting = 5840.32429479 -5778.84869945
entropy T*S EENTRO = 0.01662254
eigenvalues EBANDS = -564.70568838
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33655180 eV
energy without entropy = -90.35317434 energy(sigma->0) = -90.34209265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2887937E-02 (-0.7263052E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0622279 magnetization
Broyden mixing:
rms(total) = 0.38464E-02 rms(broyden)= 0.38440E-02
rms(prec ) = 0.58310E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8536
5.6590 2.6821 2.3581 1.6425 1.0847 1.0847 1.0922 1.0922 0.9201 0.9201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.09358915
-Hartree energ DENC = -3115.52672116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.12509435
PAW double counting = 5845.59964327 -5784.12750185
entropy T*S EENTRO = 0.01672196
eigenvalues EBANDS = -564.15541664
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33943974 eV
energy without entropy = -90.35616170 energy(sigma->0) = -90.34501372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.1426281E-02 (-0.2068091E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0630214 magnetization
Broyden mixing:
rms(total) = 0.28535E-02 rms(broyden)= 0.28529E-02
rms(prec ) = 0.40837E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8260
5.9262 2.7116 2.5647 1.6694 1.0478 1.0478 1.0935 1.0935 0.8595 1.0357
1.0357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.09358915
-Hartree energ DENC = -3115.45627139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11037130
PAW double counting = 5839.78465805 -5778.31123115
entropy T*S EENTRO = 0.01663796
eigenvalues EBANDS = -564.21377114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34086602 eV
energy without entropy = -90.35750398 energy(sigma->0) = -90.34641201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 802
total energy-change (2. order) :-0.6786820E-03 (-0.1496602E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0631780 magnetization
Broyden mixing:
rms(total) = 0.13624E-02 rms(broyden)= 0.13605E-02
rms(prec ) = 0.21821E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8027
6.1569 2.7455 2.4321 1.7864 1.0797 1.0797 1.1341 1.1341 1.1079 1.1079
0.9341 0.9341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.09358915
-Hartree energ DENC = -3115.47533818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10961508
PAW double counting = 5840.94732277 -5779.47404041
entropy T*S EENTRO = 0.01644491
eigenvalues EBANDS = -564.19428922
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34154470 eV
energy without entropy = -90.35798962 energy(sigma->0) = -90.34702634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.5186204E-03 (-0.7833744E-05)
number of electron 49.9999981 magnetization
augmentation part 2.0630641 magnetization
Broyden mixing:
rms(total) = 0.10024E-02 rms(broyden)= 0.10018E-02
rms(prec ) = 0.14644E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9402
7.3350 3.6196 2.6098 2.1538 1.4302 1.0526 1.0526 1.1054 1.1054 0.9875
0.9875 0.9009 0.8818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.09358915
-Hartree energ DENC = -3115.40142171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10529835
PAW double counting = 5840.39317729 -5778.92008740
entropy T*S EENTRO = 0.01643247
eigenvalues EBANDS = -564.26420266
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34206332 eV
energy without entropy = -90.35849579 energy(sigma->0) = -90.34754081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 490
total energy-change (2. order) :-0.2317693E-03 (-0.1828428E-05)
number of electron 49.9999981 magnetization
augmentation part 2.0631009 magnetization
Broyden mixing:
rms(total) = 0.89440E-03 rms(broyden)= 0.89434E-03
rms(prec ) = 0.11589E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9083
7.4228 3.7728 2.6100 2.2270 1.5952 1.1069 1.1069 0.9064 0.9349 0.9349
0.9999 0.9999 1.0492 1.0492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.09358915
-Hartree energ DENC = -3115.38864051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10382994
PAW double counting = 5840.57547117 -5779.10233156
entropy T*S EENTRO = 0.01641011
eigenvalues EBANDS = -564.27577459
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34229509 eV
energy without entropy = -90.35870520 energy(sigma->0) = -90.34776513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.9010494E-04 (-0.1590248E-05)
number of electron 49.9999981 magnetization
augmentation part 2.0631526 magnetization
Broyden mixing:
rms(total) = 0.43573E-03 rms(broyden)= 0.43534E-03
rms(prec ) = 0.57025E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9413
7.5528 4.1960 2.6029 2.6029 1.7978 1.1002 1.1002 1.0452 1.0452 1.1367
1.1367 1.0386 1.0386 0.9166 0.8088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.09358915
-Hartree energ DENC = -3115.37383020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10343262
PAW double counting = 5840.42132442 -5778.94806027
entropy T*S EENTRO = 0.01640822
eigenvalues EBANDS = -564.29040034
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34238520 eV
energy without entropy = -90.35879342 energy(sigma->0) = -90.34785460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 444
total energy-change (2. order) :-0.5404773E-04 (-0.7608791E-06)
number of electron 49.9999981 magnetization
augmentation part 2.0630847 magnetization
Broyden mixing:
rms(total) = 0.39376E-03 rms(broyden)= 0.39365E-03
rms(prec ) = 0.50419E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9530
7.7531 4.4670 2.6239 2.6239 1.8497 1.6392 1.1111 1.1111 0.9918 0.9918
1.1337 1.1337 0.9895 0.9895 0.9200 0.9200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.09358915
-Hartree energ DENC = -3115.37175154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10360003
PAW double counting = 5840.49318901 -5779.02007185
entropy T*S EENTRO = 0.01639960
eigenvalues EBANDS = -564.29254485
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34243924 eV
energy without entropy = -90.35883885 energy(sigma->0) = -90.34790578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1413679E-04 (-0.2140442E-06)
number of electron 49.9999981 magnetization
augmentation part 2.0630755 magnetization
Broyden mixing:
rms(total) = 0.25625E-03 rms(broyden)= 0.25622E-03
rms(prec ) = 0.33376E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9922
7.9237 4.8176 2.8751 2.8751 2.1557 1.8105 1.0668 1.0668 1.1275 1.1275
1.1307 1.1307 1.0684 1.0684 0.9222 0.8659 0.8348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.09358915
-Hartree energ DENC = -3115.37539716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10380626
PAW double counting = 5840.53287194 -5779.05970334
entropy T*S EENTRO = 0.01640342
eigenvalues EBANDS = -564.28917484
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34245338 eV
energy without entropy = -90.35885680 energy(sigma->0) = -90.34792119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 397
total energy-change (2. order) :-0.8083733E-05 (-0.4248642E-06)
number of electron 49.9999981 magnetization
augmentation part 2.0630755 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.09358915
-Hartree energ DENC = -3115.37625572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10391825
PAW double counting = 5840.49357559 -5779.02040985
entropy T*S EENTRO = 0.01640347
eigenvalues EBANDS = -564.28843354
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34246146 eV
energy without entropy = -90.35886493 energy(sigma->0) = -90.34792929
--------------------------------------------------------------------------------------------------------
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 -79.6286 2 -79.5262 3 -79.6474 4 -79.5914 5 -93.0914
6 -92.9540 7 -93.1581 8 -93.3746 9 -39.6511 10 -39.5857
11 -39.5959 12 -39.5635 13 -39.6636 14 -39.6534 15 -40.7177
16 -39.6794 17 -39.7352 18 -41.1365
E-fermi : -5.6214 XC(G=0): -2.5678 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2672 2.00000
2 -23.7525 2.00000
3 -23.6648 2.00000
4 -23.1104 2.00000
5 -14.3280 2.00000
6 -13.0978 2.00000
7 -12.9888 2.00000
8 -11.2584 2.00000
9 -10.7237 2.00000
10 -9.9595 2.00000
11 -9.5551 2.00000
12 -9.2266 2.00000
13 -9.1353 2.00000
14 -8.8862 2.00000
15 -8.4572 2.00000
16 -8.3995 2.00000
17 -8.0231 2.00000
18 -7.4867 2.00000
19 -7.4366 2.00000
20 -7.0358 2.00000
21 -6.9296 2.00000
22 -6.4489 2.00000
23 -6.1521 2.00113
24 -6.0200 2.01635
25 -5.7837 1.98593
26 -0.0116 0.00000
27 0.2679 0.00000
28 0.4659 0.00000
29 0.6652 0.00000
30 0.8037 0.00000
31 1.3118 0.00000
32 1.3988 0.00000
33 1.4938 0.00000
34 1.5662 0.00000
35 1.6948 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2675 2.00000
2 -23.7531 2.00000
3 -23.6653 2.00000
4 -23.1110 2.00000
5 -14.3282 2.00000
6 -13.0982 2.00000
7 -12.9892 2.00000
8 -11.2589 2.00000
9 -10.7240 2.00000
10 -9.9590 2.00000
11 -9.5563 2.00000
12 -9.2273 2.00000
13 -9.1362 2.00000
14 -8.8860 2.00000
15 -8.4580 2.00000
16 -8.3999 2.00000
17 -8.0235 2.00000
18 -7.4876 2.00000
19 -7.4375 2.00000
20 -7.0368 2.00000
21 -6.9306 2.00000
22 -6.4495 2.00000
23 -6.1525 2.00112
24 -6.0205 2.01623
25 -5.7871 1.99389
26 0.1524 0.00000
27 0.2829 0.00000
28 0.4347 0.00000
29 0.6645 0.00000
30 0.7900 0.00000
31 1.0047 0.00000
32 1.3642 0.00000
33 1.4273 0.00000
34 1.5532 0.00000
35 1.7487 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2675 2.00000
2 -23.7531 2.00000
3 -23.6654 2.00000
4 -23.1108 2.00000
5 -14.3268 2.00000
6 -13.1025 2.00000
7 -12.9892 2.00000
8 -11.2497 2.00000
9 -10.7203 2.00000
10 -9.9715 2.00000
11 -9.5617 2.00000
12 -9.2368 2.00000
13 -9.1351 2.00000
14 -8.8865 2.00000
15 -8.4583 2.00000
16 -8.3702 2.00000
17 -8.0361 2.00000
18 -7.4784 2.00000
19 -7.4324 2.00000
20 -7.0417 2.00000
21 -6.9265 2.00000
22 -6.4555 2.00000
23 -6.1620 2.00089
24 -6.0303 2.01382
25 -5.7782 1.97172
26 0.0901 0.00000
27 0.3364 0.00000
28 0.5158 0.00000
29 0.5783 0.00000
30 0.9428 0.00000
31 1.2343 0.00000
32 1.2771 0.00000
33 1.4106 0.00000
34 1.6158 0.00000
35 1.6675 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2676 2.00000
2 -23.7531 2.00000
3 -23.6653 2.00000
4 -23.1109 2.00000
5 -14.3283 2.00000
6 -13.0981 2.00000
7 -12.9891 2.00000
8 -11.2589 2.00000
9 -10.7242 2.00000
10 -9.9598 2.00000
11 -9.5555 2.00000
12 -9.2271 2.00000
13 -9.1367 2.00000
14 -8.8863 2.00000
15 -8.4565 2.00000
16 -8.4000 2.00000
17 -8.0244 2.00000
18 -7.4876 2.00000
19 -7.4375 2.00000
20 -7.0371 2.00000
21 -6.9282 2.00000
22 -6.4498 2.00000
23 -6.1548 2.00106
24 -6.0206 2.01620
25 -5.7855 1.99012
26 0.1385 0.00000
27 0.2614 0.00000
28 0.5073 0.00000
29 0.6150 0.00000
30 0.8191 0.00000
31 0.8691 0.00000
32 1.3656 0.00000
33 1.5332 0.00000
34 1.6859 0.00000
35 1.7134 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2675 2.00000
2 -23.7531 2.00000
3 -23.6653 2.00000
4 -23.1108 2.00000
5 -14.3268 2.00000
6 -13.1026 2.00000
7 -12.9892 2.00000
8 -11.2496 2.00000
9 -10.7198 2.00000
10 -9.9707 2.00000
11 -9.5624 2.00000
12 -9.2370 2.00000
13 -9.1356 2.00000
14 -8.8859 2.00000
15 -8.4585 2.00000
16 -8.3700 2.00000
17 -8.0360 2.00000
18 -7.4782 2.00000
19 -7.4327 2.00000
20 -7.0420 2.00000
21 -6.9269 2.00000
22 -6.4548 2.00000
23 -6.1618 2.00090
24 -6.0296 2.01397
25 -5.7808 1.97868
26 0.2629 0.00000
27 0.3435 0.00000
28 0.5648 0.00000
29 0.6129 0.00000
30 0.8671 0.00000
31 0.9452 0.00000
32 1.3208 0.00000
33 1.4095 0.00000
34 1.4783 0.00000
35 1.6209 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2674 2.00000
2 -23.7531 2.00000
3 -23.6654 2.00000
4 -23.1108 2.00000
5 -14.3269 2.00000
6 -13.1025 2.00000
7 -12.9891 2.00000
8 -11.2497 2.00000
9 -10.7201 2.00000
10 -9.9716 2.00000
11 -9.5616 2.00000
12 -9.2369 2.00000
13 -9.1361 2.00000
14 -8.8863 2.00000
15 -8.4571 2.00000
16 -8.3702 2.00000
17 -8.0368 2.00000
18 -7.4783 2.00000
19 -7.4324 2.00000
20 -7.0418 2.00000
21 -6.9244 2.00000
22 -6.4553 2.00000
23 -6.1636 2.00086
24 -6.0300 2.01388
25 -5.7792 1.97447
26 0.2156 0.00000
27 0.3747 0.00000
28 0.4677 0.00000
29 0.6167 0.00000
30 0.9431 0.00000
31 0.9908 0.00000
32 1.2583 0.00000
33 1.4143 0.00000
34 1.5838 0.00000
35 1.6514 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2675 2.00000
2 -23.7530 2.00000
3 -23.6653 2.00000
4 -23.1110 2.00000
5 -14.3283 2.00000
6 -13.0981 2.00000
7 -12.9891 2.00000
8 -11.2589 2.00000
9 -10.7237 2.00000
10 -9.9589 2.00000
11 -9.5562 2.00000
12 -9.2273 2.00000
13 -9.1373 2.00000
14 -8.8858 2.00000
15 -8.4566 2.00000
16 -8.3998 2.00000
17 -8.0242 2.00000
18 -7.4876 2.00000
19 -7.4379 2.00000
20 -7.0372 2.00000
21 -6.9286 2.00000
22 -6.4495 2.00000
23 -6.1541 2.00108
24 -6.0201 2.01632
25 -5.7881 1.99625
26 0.1981 0.00000
27 0.2949 0.00000
28 0.5435 0.00000
29 0.6792 0.00000
30 0.8146 0.00000
31 0.9586 0.00000
32 1.2422 0.00000
33 1.4038 0.00000
34 1.4834 0.00000
35 1.6351 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2671 2.00000
2 -23.7527 2.00000
3 -23.6650 2.00000
4 -23.1105 2.00000
5 -14.3267 2.00000
6 -13.1023 2.00000
7 -12.9889 2.00000
8 -11.2492 2.00000
9 -10.7194 2.00000
10 -9.9703 2.00000
11 -9.5620 2.00000
12 -9.2367 2.00000
13 -9.1363 2.00000
14 -8.8853 2.00000
15 -8.4568 2.00000
16 -8.3697 2.00000
17 -8.0363 2.00000
18 -7.4777 2.00000
19 -7.4321 2.00000
20 -7.0416 2.00000
21 -6.9245 2.00000
22 -6.4543 2.00000
23 -6.1629 2.00087
24 -6.0287 2.01418
25 -5.7814 1.98007
26 0.3240 0.00000
27 0.3626 0.00000
28 0.5621 0.00000
29 0.6119 0.00000
30 0.9650 0.00000
31 1.0402 0.00000
32 1.2365 0.00000
33 1.2889 0.00000
34 1.5291 0.00000
35 1.5787 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.669 -16.748 -0.045 -0.020 0.007 0.057 0.025 -0.009
-16.748 20.550 0.058 0.026 -0.009 -0.073 -0.032 0.011
-0.045 0.058 -10.243 0.014 -0.040 12.652 -0.019 0.054
-0.020 0.026 0.014 -10.241 0.062 -0.019 12.649 -0.083
0.007 -0.009 -0.040 0.062 -10.327 0.054 -0.083 12.764
0.057 -0.073 12.652 -0.019 0.054 -15.546 0.025 -0.072
0.025 -0.032 -0.019 12.649 -0.083 0.025 -15.542 0.111
-0.009 0.011 0.054 -0.083 12.764 -0.072 0.111 -15.697
total augmentation occupancy for first ion, spin component: 1
3.006 0.571 0.161 0.070 -0.023 0.065 0.028 -0.009
0.571 0.140 0.148 0.066 -0.022 0.030 0.013 -0.004
0.161 0.148 2.277 -0.031 0.081 0.288 -0.020 0.055
0.070 0.066 -0.031 2.288 -0.116 -0.020 0.287 -0.084
-0.023 -0.022 0.081 -0.116 2.446 0.055 -0.084 0.403
0.065 0.030 0.288 -0.020 0.055 0.041 -0.006 0.016
0.028 0.013 -0.020 0.287 -0.084 -0.006 0.042 -0.023
-0.009 -0.004 0.055 -0.084 0.403 0.016 -0.023 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 36.54442 1297.67631 -188.12929 -62.17942 -93.95795 -742.25744
Hartree 773.68840 1718.99976 622.69712 -51.36658 -61.15053 -487.58250
E(xc) -204.68947 -203.95519 -204.95198 -0.12450 -0.20857 -0.66379
Local -1390.07630 -3573.35440 -1023.56283 113.55325 151.01318 1207.56533
n-local 12.69161 14.42741 16.13000 1.30642 0.49677 -0.01975
augment 7.91698 6.89444 7.79390 -0.19849 0.07272 0.75051
Kinetic 753.15427 733.54975 757.55885 -3.80713 4.07744 23.82832
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2370298 1.7711403 -4.9311850 -2.8164476 0.3430450 1.6206829
in kB -5.1862957 2.8376809 -7.9006328 -4.5124485 0.5496190 2.5966214
external PRESSURE = -3.4164159 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
-----------------------------------------------------------------------------------------------
-.431E+02 0.200E+03 0.662E+02 0.459E+02 -.218E+03 -.744E+02 -.284E+01 0.186E+02 0.827E+01 0.113E-03 0.461E-03 0.299E-03
-.115E+03 -.362E+02 0.161E+03 0.115E+03 0.369E+02 -.178E+03 0.118E+01 -.870E+00 0.161E+02 0.573E-04 0.110E-03 0.311E-03
0.703E+02 0.690E+02 -.197E+03 -.653E+02 -.753E+02 0.217E+03 -.503E+01 0.630E+01 -.200E+02 -.190E-03 -.138E-03 0.965E-03
0.966E+02 -.134E+03 0.684E+00 -.106E+03 0.140E+03 -.830E+01 0.947E+01 -.555E+01 0.759E+01 -.721E-04 0.557E-03 0.260E-03
0.116E+03 0.145E+03 -.111E+02 -.119E+03 -.147E+03 0.108E+02 0.272E+01 0.179E+01 0.223E+00 -.114E-02 0.868E-03 0.163E-02
-.173E+03 0.782E+02 0.428E+02 0.176E+03 -.775E+02 -.429E+02 -.312E+01 -.101E+01 0.174E+00 0.975E-03 0.395E-04 0.154E-04
0.108E+03 -.856E+02 -.138E+03 -.110E+03 0.868E+02 0.141E+03 0.179E+01 -.120E+01 -.278E+01 -.200E-04 -.121E-02 0.528E-03
-.673E+02 -.167E+03 0.621E+02 0.745E+02 0.167E+03 -.636E+02 -.724E+01 0.256E+00 0.185E+01 -.190E-03 0.858E-03 0.179E-03
0.110E+02 0.423E+02 -.276E+02 -.111E+02 -.449E+02 0.294E+02 0.890E-01 0.261E+01 -.182E+01 -.895E-04 -.473E-05 0.784E-04
0.461E+02 0.150E+02 0.275E+02 -.485E+02 -.149E+02 -.295E+02 0.243E+01 -.150E+00 0.198E+01 -.474E-04 -.125E-05 0.836E-04
-.317E+02 0.219E+02 0.415E+02 0.330E+02 -.232E+02 -.442E+02 -.130E+01 0.105E+01 0.276E+01 0.165E-04 0.533E-06 0.897E-05
-.469E+02 0.641E+01 -.293E+02 0.491E+02 -.629E+01 0.318E+02 -.201E+01 -.227E+00 -.244E+01 0.313E-04 0.250E-04 0.354E-04
0.513E+02 -.146E+02 -.113E+02 -.542E+02 0.151E+02 0.112E+02 0.309E+01 -.529E+00 0.140E+00 -.762E-05 -.108E-04 0.779E-04
-.630E+01 -.232E+02 -.490E+02 0.752E+01 0.244E+02 0.516E+02 -.123E+01 -.116E+01 -.267E+01 -.486E-04 -.233E-04 0.381E-04
0.365E+01 -.390E+02 0.261E+02 -.214E+01 0.421E+02 -.290E+02 -.199E+01 -.275E+01 0.320E+01 -.513E-04 -.179E-04 0.747E-04
-.800E+01 -.287E+02 0.458E+02 0.766E+01 0.299E+02 -.482E+02 -.312E+00 -.105E+01 0.284E+01 -.598E-04 0.618E-04 0.616E-05
-.390E+02 -.336E+02 -.188E+02 0.409E+02 0.351E+02 0.206E+02 -.209E+01 -.154E+01 -.177E+01 -.698E-04 0.178E-04 0.289E-04
0.308E+02 -.316E+02 -.177E+01 -.331E+02 0.301E+02 0.445E+01 0.253E+01 0.250E+01 -.328E+01 -.980E-05 0.822E-04 0.133E-04
-----------------------------------------------------------------------------------------------
0.387E+01 -.170E+02 -.104E+02 0.426E-13 -.995E-13 0.169E-13 -.386E+01 0.170E+02 0.104E+02 -.804E-03 0.167E-02 0.464E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69921 2.23311 4.89871 -0.063114 -0.038758 0.002469
5.45151 4.70438 4.08533 0.370412 -0.165492 -0.219878
3.25557 3.53339 6.79740 -0.039913 0.043833 0.046225
3.64302 5.84904 5.45689 0.224722 -0.201907 -0.018688
3.31057 2.23883 5.78158 -0.058024 -0.061442 -0.024844
5.94509 3.20693 4.44577 0.145353 -0.272983 0.052107
2.95055 5.15228 6.78392 0.176927 0.044206 -0.213079
4.98252 6.21219 4.47699 -0.125611 -0.444660 0.358638
3.27062 1.01437 6.62664 0.034665 0.024871 -0.066150
2.15454 2.31006 4.84114 0.021019 -0.044225 0.006142
6.54555 2.69450 3.19341 0.061179 -0.270836 0.036259
6.89421 3.30308 5.58212 0.178219 -0.111948 0.065046
1.47809 5.40457 6.71129 0.137048 -0.040062 -0.043302
3.53158 5.70921 8.03997 -0.002713 0.000966 -0.101516
3.67097 7.92619 4.32472 -0.480720 0.429629 0.204235
5.05305 6.79037 3.07983 -0.649787 0.114191 0.496837
5.96770 6.94584 5.32631 -0.122468 -0.014640 0.021886
3.29650 7.49683 4.85856 0.192807 1.009254 -0.602386
-----------------------------------------------------------------------------------
total drift: 0.003738 0.009214 0.000808
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3424614639 eV
energy without entropy= -90.3588649305 energy(sigma->0) = -90.34792929
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.971 0.005 4.213
2 1.236 2.998 0.005 4.239
3 1.238 2.968 0.005 4.212
4 1.235 2.967 0.004 4.206
5 0.672 0.955 0.304 1.931
6 0.674 0.971 0.320 1.965
7 0.670 0.947 0.301 1.918
8 0.667 0.922 0.295 1.884
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.151 0.001 0.000 0.152
14 0.152 0.001 0.000 0.152
15 0.158 0.001 0.000 0.159
16 0.148 0.001 0.000 0.149
17 0.151 0.001 0.000 0.152
18 0.148 0.002 0.000 0.150
--------------------------------------------------
tot 9.15 15.71 1.24 26.09
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.911
User time (sec): 159.915
System time (sec): 0.996
Elapsed time (sec): 161.138
Maximum memory used (kb): 884160.
Average memory used (kb): N/A
Minor page faults: 151484
Major page faults: 0
Voluntary context switches: 6352