iterations/neb0_image06_iter85_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 00:26:30
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 0.224 0.490- 6 1.64 5 1.65
2 0.544 0.470 0.409- 6 1.62 8 1.62
3 0.326 0.353 0.680- 5 1.64 7 1.65
4 0.365 0.585 0.546- 7 1.66 8 1.70
5 0.331 0.224 0.578- 9 1.49 10 1.49 3 1.64 1 1.65
6 0.594 0.320 0.444- 11 1.48 12 1.48 2 1.62 1 1.64
7 0.295 0.515 0.679- 14 1.49 13 1.49 3 1.65 4 1.66
8 0.499 0.621 0.448- 17 1.49 16 1.51 2 1.62 4 1.70
9 0.327 0.102 0.663- 5 1.49
10 0.216 0.231 0.484- 5 1.49
11 0.655 0.270 0.319- 6 1.48
12 0.689 0.331 0.558- 6 1.48
13 0.148 0.540 0.672- 7 1.49
14 0.353 0.571 0.805- 7 1.49
15 0.367 0.792 0.431-
16 0.506 0.679 0.308- 8 1.51
17 0.597 0.694 0.533- 8 1.49
18 0.330 0.749 0.485-
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)
0.469836610 0.223545780 0.489587640
0.544408640 0.470312820 0.408641780
0.325600710 0.353262290 0.679564680
0.364808450 0.585497190 0.545949430
0.331050550 0.224243270 0.578259110
0.594370880 0.320217750 0.444414100
0.295061870 0.515338280 0.678848260
0.498554000 0.620906330 0.447750370
0.327054700 0.102000770 0.662796400
0.215767810 0.231113520 0.484200820
0.654756260 0.269630640 0.319119870
0.688938660 0.330929810 0.557930700
0.147858150 0.540272250 0.671732120
0.352515170 0.570514130 0.804938330
0.367183170 0.791653790 0.431196810
0.505574260 0.679244520 0.308365570
0.597125930 0.694411700 0.532781750
0.329620280 0.749423130 0.484980260
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)
0.46983661 0.22354578 0.48958764
0.54440864 0.47031282 0.40864178
0.32560071 0.35326229 0.67956468
0.36480845 0.58549719 0.54594943
0.33105055 0.22424327 0.57825911
0.59437088 0.32021775 0.44441410
0.29506187 0.51533828 0.67884826
0.49855400 0.62090633 0.44775037
0.32705470 0.10200077 0.66279640
0.21576781 0.23111352 0.48420082
0.65475626 0.26963064 0.31911987
0.68893866 0.33092981 0.55793070
0.14785815 0.54027225 0.67173212
0.35251517 0.57051413 0.80493833
0.36718317 0.79165379 0.43119681
0.50557426 0.67924452 0.30836557
0.59712593 0.69441170 0.53278175
0.32962028 0.74942313 0.48498026
position of ions in cartesian coordinates (Angst):
4.69836610 2.23545780 4.89587640
5.44408640 4.70312820 4.08641780
3.25600710 3.53262290 6.79564680
3.64808450 5.85497190 5.45949430
3.31050550 2.24243270 5.78259110
5.94370880 3.20217750 4.44414100
2.95061870 5.15338280 6.78848260
4.98554000 6.20906330 4.47750370
3.27054700 1.02000770 6.62796400
2.15767810 2.31113520 4.84200820
6.54756260 2.69630640 3.19119870
6.88938660 3.30929810 5.57930700
1.47858150 5.40272250 6.71732120
3.52515170 5.70514130 8.04938330
3.67183170 7.91653790 4.31196810
5.05574260 6.79244520 3.08365570
5.97125930 6.94411700 5.32781750
3.29620280 7.49423130 4.84980260
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1343
Maximum index for augmentation-charges 4059 (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) : 0.3757799E+03 (-0.1431113E+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 = 1147.93827277
-Hartree energ DENC = -2937.65502611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.60365531
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00603172
eigenvalues EBANDS = -267.82582805
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.77986019 eV
energy without entropy = 375.78589191 energy(sigma->0) = 375.78187077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3721143E+03 (-0.3598677E+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 = 1147.93827277
-Hartree energ DENC = -2937.65502611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.60365531
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00806623
eigenvalues EBANDS = -639.95419608
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.66559010 eV
energy without entropy = 3.65752387 energy(sigma->0) = 3.66290136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9923226E+02 (-0.9890996E+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 = 1147.93827277
-Hartree energ DENC = -2937.65502611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.60365531
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01591622
eigenvalues EBANDS = -739.19430781
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.56667164 eV
energy without entropy = -95.58258786 energy(sigma->0) = -95.57197705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4621433E+01 (-0.4610205E+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 = 1147.93827277
-Hartree energ DENC = -2937.65502611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.60365531
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01881365
eigenvalues EBANDS = -743.81863835
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18810474 eV
energy without entropy = -100.20691839 energy(sigma->0) = -100.19437596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9430591E-01 (-0.9426977E-01)
number of electron 49.9999978 magnetization
augmentation part 2.7045569 magnetization
Broyden mixing:
rms(total) = 0.22663E+01 rms(broyden)= 0.22654E+01
rms(prec ) = 0.27697E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.93827277
-Hartree energ DENC = -2937.65502611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.60365531
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01846780
eigenvalues EBANDS = -743.91259840
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28241065 eV
energy without entropy = -100.30087845 energy(sigma->0) = -100.28856658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8651057E+01 (-0.3093557E+01)
number of electron 49.9999983 magnetization
augmentation part 2.1377054 magnetization
Broyden mixing:
rms(total) = 0.11816E+01 rms(broyden)= 0.11812E+01
rms(prec ) = 0.13129E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1894
1.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.93827277
-Hartree energ DENC = -3040.57543399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.32734664
PAW double counting = 3150.30337813 -3088.69216095
entropy T*S EENTRO = 0.02228197
eigenvalues EBANDS = -637.59018978
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.63135402 eV
energy without entropy = -91.65363599 energy(sigma->0) = -91.63878135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8352649E+00 (-0.1718270E+00)
number of electron 49.9999984 magnetization
augmentation part 2.0473195 magnetization
Broyden mixing:
rms(total) = 0.48125E+00 rms(broyden)= 0.48118E+00
rms(prec ) = 0.58646E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2696
1.1207 1.4185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.93827277
-Hartree energ DENC = -3067.77827334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.45418576
PAW double counting = 4852.37086892 -4790.88505993
entropy T*S EENTRO = 0.02177039
eigenvalues EBANDS = -611.55300490
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.79608914 eV
energy without entropy = -90.81785953 energy(sigma->0) = -90.80334593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3824084E+00 (-0.5242176E-01)
number of electron 49.9999983 magnetization
augmentation part 2.0670426 magnetization
Broyden mixing:
rms(total) = 0.16747E+00 rms(broyden)= 0.16746E+00
rms(prec ) = 0.22937E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4704
2.1903 1.1104 1.1104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.93827277
-Hartree energ DENC = -3083.69312493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.70187781
PAW double counting = 5597.12719846 -5535.64400394
entropy T*S EENTRO = 0.01912322
eigenvalues EBANDS = -596.49817536
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41368078 eV
energy without entropy = -90.43280400 energy(sigma->0) = -90.42005519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9226136E-01 (-0.1328471E-01)
number of electron 49.9999983 magnetization
augmentation part 2.0693145 magnetization
Broyden mixing:
rms(total) = 0.42295E-01 rms(broyden)= 0.42274E-01
rms(prec ) = 0.87446E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5547
2.4052 1.0938 1.0938 1.6260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.93827277
-Hartree energ DENC = -3100.29191939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71459675
PAW double counting = 5902.60109784 -5841.16990179
entropy T*S EENTRO = 0.01741451
eigenvalues EBANDS = -580.76613130
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32141942 eV
energy without entropy = -90.33883393 energy(sigma->0) = -90.32722426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9900483E-02 (-0.4418600E-02)
number of electron 49.9999983 magnetization
augmentation part 2.0595443 magnetization
Broyden mixing:
rms(total) = 0.30471E-01 rms(broyden)= 0.30459E-01
rms(prec ) = 0.54849E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6426
2.4787 2.4787 0.9498 1.1529 1.1529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.93827277
-Hartree energ DENC = -3110.01700021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09211366
PAW double counting = 5914.94482347 -5853.52599789
entropy T*S EENTRO = 0.01648863
eigenvalues EBANDS = -571.39537057
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31151894 eV
energy without entropy = -90.32800757 energy(sigma->0) = -90.31701515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.4628129E-02 (-0.1287229E-02)
number of electron 49.9999983 magnetization
augmentation part 2.0667439 magnetization
Broyden mixing:
rms(total) = 0.16749E-01 rms(broyden)= 0.16740E-01
rms(prec ) = 0.31777E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5807
2.6523 2.2686 0.9511 1.3026 1.1548 1.1548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.93827277
-Hartree energ DENC = -3111.86861973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.01797264
PAW double counting = 5825.92750545 -5764.46145200
entropy T*S EENTRO = 0.01612521
eigenvalues EBANDS = -569.52110260
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31614707 eV
energy without entropy = -90.33227227 energy(sigma->0) = -90.32152214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1818674E-02 (-0.2264487E-03)
number of electron 49.9999983 magnetization
augmentation part 2.0661658 magnetization
Broyden mixing:
rms(total) = 0.12055E-01 rms(broyden)= 0.12055E-01
rms(prec ) = 0.22596E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7211
3.3234 2.6318 1.6372 0.9560 1.1889 1.1553 1.1553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.93827277
-Hartree energ DENC = -3114.17082472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10222515
PAW double counting = 5846.54559754 -5785.08078000
entropy T*S EENTRO = 0.01573321
eigenvalues EBANDS = -567.30334088
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31796574 eV
energy without entropy = -90.33369895 energy(sigma->0) = -90.32321014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 646
total energy-change (2. order) :-0.4828065E-02 (-0.3674860E-03)
number of electron 49.9999983 magnetization
augmentation part 2.0626174 magnetization
Broyden mixing:
rms(total) = 0.73846E-02 rms(broyden)= 0.73767E-02
rms(prec ) = 0.12097E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6836
3.6380 2.5328 2.0840 0.9266 1.1023 1.1023 1.0415 1.0415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.93827277
-Hartree energ DENC = -3116.47455479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.13762458
PAW double counting = 5850.41298135 -5788.94547343
entropy T*S EENTRO = 0.01512796
eigenvalues EBANDS = -565.04192344
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32279381 eV
energy without entropy = -90.33792176 energy(sigma->0) = -90.32783646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1418929E-02 (-0.5118760E-04)
number of electron 49.9999983 magnetization
augmentation part 2.0634592 magnetization
Broyden mixing:
rms(total) = 0.52404E-02 rms(broyden)= 0.52400E-02
rms(prec ) = 0.87927E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7362
4.2230 2.4815 2.4815 1.1811 1.1811 1.0048 0.9055 1.0839 1.0839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.93827277
-Hartree energ DENC = -3116.80956041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.14202180
PAW double counting = 5851.60820375 -5790.13830987
entropy T*S EENTRO = 0.01514371
eigenvalues EBANDS = -564.71513568
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32421274 eV
energy without entropy = -90.33935645 energy(sigma->0) = -90.32926064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.3064481E-02 (-0.8457322E-04)
number of electron 49.9999983 magnetization
augmentation part 2.0630117 magnetization
Broyden mixing:
rms(total) = 0.40685E-02 rms(broyden)= 0.40657E-02
rms(prec ) = 0.60166E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8489
5.6645 2.6976 2.3207 1.6366 1.0700 1.0700 1.1019 1.1019 0.9128 0.9128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.93827277
-Hartree energ DENC = -3117.38195473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.15539635
PAW double counting = 5857.99538444 -5796.52958986
entropy T*S EENTRO = 0.01527663
eigenvalues EBANDS = -564.15521400
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32727722 eV
energy without entropy = -90.34255384 energy(sigma->0) = -90.33236943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.1305409E-02 (-0.2173586E-04)
number of electron 49.9999983 magnetization
augmentation part 2.0638458 magnetization
Broyden mixing:
rms(total) = 0.31393E-02 rms(broyden)= 0.31386E-02
rms(prec ) = 0.43996E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8307
5.9061 2.7324 2.5672 1.6969 1.0378 1.0378 1.1131 1.1131 1.0325 1.0325
0.8680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.93827277
-Hartree energ DENC = -3117.27793360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.13916042
PAW double counting = 5851.52961224 -5790.06196103
entropy T*S EENTRO = 0.01524349
eigenvalues EBANDS = -564.24612811
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32858263 eV
energy without entropy = -90.34382612 energy(sigma->0) = -90.33366379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 727
total energy-change (2. order) :-0.7855301E-03 (-0.1521459E-04)
number of electron 49.9999983 magnetization
augmentation part 2.0641079 magnetization
Broyden mixing:
rms(total) = 0.13141E-02 rms(broyden)= 0.13120E-02
rms(prec ) = 0.20879E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8237
6.1792 2.7574 2.5036 1.8319 1.1163 1.1163 1.1323 1.1323 1.0821 1.0821
0.9753 0.9753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.93827277
-Hartree energ DENC = -3117.30066101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.13810660
PAW double counting = 5852.17890054 -5790.71099378
entropy T*S EENTRO = 0.01511809
eigenvalues EBANDS = -564.22326256
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32936816 eV
energy without entropy = -90.34448624 energy(sigma->0) = -90.33440752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.5468740E-03 (-0.1035410E-04)
number of electron 49.9999983 magnetization
augmentation part 2.0639122 magnetization
Broyden mixing:
rms(total) = 0.14230E-02 rms(broyden)= 0.14223E-02
rms(prec ) = 0.18436E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9406
7.3182 3.6480 2.6270 2.1510 1.4448 1.0574 1.0574 1.1019 1.1019 0.9692
0.9692 0.9073 0.8742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.93827277
-Hartree energ DENC = -3117.23008558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.13405666
PAW double counting = 5852.12271093 -5790.65506998
entropy T*S EENTRO = 0.01512123
eigenvalues EBANDS = -564.29007226
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32991503 eV
energy without entropy = -90.34503626 energy(sigma->0) = -90.33495544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1590167E-03 (-0.1072323E-05)
number of electron 49.9999983 magnetization
augmentation part 2.0639167 magnetization
Broyden mixing:
rms(total) = 0.12446E-02 rms(broyden)= 0.12446E-02
rms(prec ) = 0.15557E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9091
7.4227 3.7679 2.6014 2.2454 1.5721 1.0549 1.0549 1.0245 1.0245 1.1011
1.1011 0.8972 0.9303 0.9303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.93827277
-Hartree energ DENC = -3117.22461865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.13311929
PAW double counting = 5852.34606385 -5790.87844170
entropy T*S EENTRO = 0.01512769
eigenvalues EBANDS = -564.29474849
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33007405 eV
energy without entropy = -90.34520174 energy(sigma->0) = -90.33511661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 511
total energy-change (2. order) :-0.8897464E-04 (-0.2032438E-05)
number of electron 49.9999983 magnetization
augmentation part 2.0639471 magnetization
Broyden mixing:
rms(total) = 0.45014E-03 rms(broyden)= 0.44945E-03
rms(prec ) = 0.58297E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9229
7.4974 4.1061 2.5758 2.5758 1.7908 1.1495 1.1495 1.0194 1.0194 1.1176
1.1176 1.0116 1.0116 0.9010 0.8002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.93827277
-Hartree energ DENC = -3117.20869834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.13262013
PAW double counting = 5852.17444828 -5790.70675659
entropy T*S EENTRO = 0.01514889
eigenvalues EBANDS = -564.31034934
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33016302 eV
energy without entropy = -90.34531191 energy(sigma->0) = -90.33521265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.4953887E-04 (-0.8388602E-06)
number of electron 49.9999983 magnetization
augmentation part 2.0638824 magnetization
Broyden mixing:
rms(total) = 0.30071E-03 rms(broyden)= 0.30050E-03
rms(prec ) = 0.38510E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9459
7.7747 4.4301 2.6528 2.6528 1.9852 1.5461 1.1048 1.1048 0.9904 0.9904
0.9060 0.9060 1.0637 1.0637 0.9811 0.9811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.93827277
-Hartree energ DENC = -3117.20777693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.13283878
PAW double counting = 5852.31410513 -5790.84657731
entropy T*S EENTRO = 0.01515655
eigenvalues EBANDS = -564.31138274
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33021256 eV
energy without entropy = -90.34536911 energy(sigma->0) = -90.33526474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.1762443E-04 (-0.3536896E-06)
number of electron 49.9999983 magnetization
augmentation part 2.0638895 magnetization
Broyden mixing:
rms(total) = 0.40932E-03 rms(broyden)= 0.40924E-03
rms(prec ) = 0.50920E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9799
7.8997 4.8321 2.7932 2.7932 2.1278 1.8460 1.1373 1.1373 1.0427 1.0427
1.1163 1.1163 1.0436 1.0436 0.9501 0.8681 0.8681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.93827277
-Hartree energ DENC = -3117.21039945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.13304129
PAW double counting = 5852.43035014 -5790.96282535
entropy T*S EENTRO = 0.01516687
eigenvalues EBANDS = -564.30898765
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33023018 eV
energy without entropy = -90.34539706 energy(sigma->0) = -90.33528581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 425
total energy-change (2. order) :-0.8276498E-05 (-0.1706658E-06)
number of electron 49.9999983 magnetization
augmentation part 2.0638895 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.93827277
-Hartree energ DENC = -3117.21291196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.13320533
PAW double counting = 5852.43150487 -5790.96398156
entropy T*S EENTRO = 0.01516014
eigenvalues EBANDS = -564.30663924
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33023846 eV
energy without entropy = -90.34539860 energy(sigma->0) = -90.33529184
--------------------------------------------------------------------------------------------------------
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 -79.6346 2 -79.5020 3 -79.6761 4 -79.5775 5 -93.0877
6 -92.9482 7 -93.1914 8 -93.3364 9 -39.6535 10 -39.5950
11 -39.6053 12 -39.5645 13 -39.6986 14 -39.6860 15 -40.6935
16 -39.6502 17 -39.6926 18 -41.1092
E-fermi : -5.6055 XC(G=0): -2.5687 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2710 2.00000
2 -23.7604 2.00000
3 -23.6671 2.00000
4 -23.1035 2.00000
5 -14.3259 2.00000
6 -13.0984 2.00000
7 -12.9983 2.00000
8 -11.2550 2.00000
9 -10.7186 2.00000
10 -9.9587 2.00000
11 -9.5640 2.00000
12 -9.2356 2.00000
13 -9.1445 2.00000
14 -8.8861 2.00000
15 -8.4557 2.00000
16 -8.4029 2.00000
17 -8.0174 2.00000
18 -7.4918 2.00000
19 -7.4336 2.00000
20 -7.0363 2.00000
21 -6.9267 2.00000
22 -6.4392 2.00000
23 -6.1537 2.00074
24 -6.0234 2.01185
25 -5.7697 1.99041
26 -0.0004 0.00000
27 0.2716 0.00000
28 0.4583 0.00000
29 0.6725 0.00000
30 0.8062 0.00000
31 1.3097 0.00000
32 1.3987 0.00000
33 1.4962 0.00000
34 1.5694 0.00000
35 1.6953 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2713 2.00000
2 -23.7610 2.00000
3 -23.6676 2.00000
4 -23.1040 2.00000
5 -14.3261 2.00000
6 -13.0988 2.00000
7 -12.9987 2.00000
8 -11.2555 2.00000
9 -10.7188 2.00000
10 -9.9581 2.00000
11 -9.5653 2.00000
12 -9.2362 2.00000
13 -9.1455 2.00000
14 -8.8859 2.00000
15 -8.4565 2.00000
16 -8.4033 2.00000
17 -8.0178 2.00000
18 -7.4926 2.00000
19 -7.4345 2.00000
20 -7.0374 2.00000
21 -6.9277 2.00000
22 -6.4396 2.00000
23 -6.1538 2.00074
24 -6.0246 2.01160
25 -5.7726 1.99714
26 0.1702 0.00000
27 0.2869 0.00000
28 0.4276 0.00000
29 0.6625 0.00000
30 0.7842 0.00000
31 1.0103 0.00000
32 1.3683 0.00000
33 1.4310 0.00000
34 1.5587 0.00000
35 1.7499 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2713 2.00000
2 -23.7609 2.00000
3 -23.6677 2.00000
4 -23.1039 2.00000
5 -14.3247 2.00000
6 -13.1029 2.00000
7 -12.9987 2.00000
8 -11.2465 2.00000
9 -10.7151 2.00000
10 -9.9706 2.00000
11 -9.5703 2.00000
12 -9.2452 2.00000
13 -9.1447 2.00000
14 -8.8865 2.00000
15 -8.4568 2.00000
16 -8.3747 2.00000
17 -8.0302 2.00000
18 -7.4842 2.00000
19 -7.4281 2.00000
20 -7.0427 2.00000
21 -6.9234 2.00000
22 -6.4455 2.00000
23 -6.1609 2.00062
24 -6.0354 2.00958
25 -5.7647 1.97814
26 0.1030 0.00000
27 0.3385 0.00000
28 0.5140 0.00000
29 0.5808 0.00000
30 0.9405 0.00000
31 1.2307 0.00000
32 1.2818 0.00000
33 1.4098 0.00000
34 1.6131 0.00000
35 1.6726 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2714 2.00000
2 -23.7610 2.00000
3 -23.6676 2.00000
4 -23.1039 2.00000
5 -14.3261 2.00000
6 -13.0987 2.00000
7 -12.9986 2.00000
8 -11.2554 2.00000
9 -10.7190 2.00000
10 -9.9591 2.00000
11 -9.5644 2.00000
12 -9.2361 2.00000
13 -9.1459 2.00000
14 -8.8863 2.00000
15 -8.4550 2.00000
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18 -7.4926 2.00000
19 -7.4345 2.00000
20 -7.0375 2.00000
21 -6.9253 2.00000
22 -6.4400 2.00000
23 -6.1564 2.00069
24 -6.0240 2.01173
25 -5.7714 1.99446
26 0.1564 0.00000
27 0.2644 0.00000
28 0.4990 0.00000
29 0.6146 0.00000
30 0.8176 0.00000
31 0.8741 0.00000
32 1.3712 0.00000
33 1.5306 0.00000
34 1.6843 0.00000
35 1.7145 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2713 2.00000
2 -23.7610 2.00000
3 -23.6676 2.00000
4 -23.1039 2.00000
5 -14.3247 2.00000
6 -13.1030 2.00000
7 -12.9988 2.00000
8 -11.2465 2.00000
9 -10.7146 2.00000
10 -9.9698 2.00000
11 -9.5711 2.00000
12 -9.2454 2.00000
13 -9.1452 2.00000
14 -8.8859 2.00000
15 -8.4570 2.00000
16 -8.3745 2.00000
17 -8.0302 2.00000
18 -7.4839 2.00000
19 -7.4285 2.00000
20 -7.0430 2.00000
21 -6.9239 2.00000
22 -6.4448 2.00000
23 -6.1605 2.00062
24 -6.0355 2.00956
25 -5.7669 1.98378
26 0.2811 0.00000
27 0.3503 0.00000
28 0.5551 0.00000
29 0.6110 0.00000
30 0.8657 0.00000
31 0.9449 0.00000
32 1.3248 0.00000
33 1.4092 0.00000
34 1.4810 0.00000
35 1.6151 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2712 2.00000
2 -23.7610 2.00000
3 -23.6677 2.00000
4 -23.1039 2.00000
5 -14.3248 2.00000
6 -13.1029 2.00000
7 -12.9986 2.00000
8 -11.2465 2.00000
9 -10.7148 2.00000
10 -9.9708 2.00000
11 -9.5702 2.00000
12 -9.2454 2.00000
13 -9.1456 2.00000
14 -8.8863 2.00000
15 -8.4556 2.00000
16 -8.3746 2.00000
17 -8.0310 2.00000
18 -7.4841 2.00000
19 -7.4282 2.00000
20 -7.0428 2.00000
21 -6.9214 2.00000
22 -6.4453 2.00000
23 -6.1625 2.00059
24 -6.0351 2.00963
25 -5.7658 1.98078
26 0.2326 0.00000
27 0.3817 0.00000
28 0.4638 0.00000
29 0.6158 0.00000
30 0.9405 0.00000
31 0.9906 0.00000
32 1.2511 0.00000
33 1.4126 0.00000
34 1.5867 0.00000
35 1.6583 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2713 2.00000
2 -23.7608 2.00000
3 -23.6677 2.00000
4 -23.1040 2.00000
5 -14.3261 2.00000
6 -13.0987 2.00000
7 -12.9986 2.00000
8 -11.2555 2.00000
9 -10.7186 2.00000
10 -9.9581 2.00000
11 -9.5652 2.00000
12 -9.2363 2.00000
13 -9.1465 2.00000
14 -8.8858 2.00000
15 -8.4551 2.00000
16 -8.4032 2.00000
17 -8.0185 2.00000
18 -7.4926 2.00000
19 -7.4348 2.00000
20 -7.0377 2.00000
21 -6.9257 2.00000
22 -6.4396 2.00000
23 -6.1554 2.00071
24 -6.0242 2.01167
25 -5.7736 1.99947
26 0.2100 0.00000
27 0.3042 0.00000
28 0.5410 0.00000
29 0.6771 0.00000
30 0.8111 0.00000
31 0.9594 0.00000
32 1.2464 0.00000
33 1.4038 0.00000
34 1.4857 0.00000
35 1.6337 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2709 2.00000
2 -23.7606 2.00000
3 -23.6673 2.00000
4 -23.1035 2.00000
5 -14.3247 2.00000
6 -13.1028 2.00000
7 -12.9985 2.00000
8 -11.2460 2.00000
9 -10.7142 2.00000
10 -9.9694 2.00000
11 -9.5708 2.00000
12 -9.2451 2.00000
13 -9.1459 2.00000
14 -8.8853 2.00000
15 -8.4553 2.00000
16 -8.3742 2.00000
17 -8.0305 2.00000
18 -7.4835 2.00000
19 -7.4278 2.00000
20 -7.0426 2.00000
21 -6.9215 2.00000
22 -6.4443 2.00000
23 -6.1616 2.00060
24 -6.0345 2.00973
25 -5.7675 1.98516
26 0.3291 0.00000
27 0.3867 0.00000
28 0.5534 0.00000
29 0.6095 0.00000
30 0.9642 0.00000
31 1.0384 0.00000
32 1.2375 0.00000
33 1.2891 0.00000
34 1.5271 0.00000
35 1.5786 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
13.670 -16.749 -0.046 -0.020 0.006 0.057 0.025 -0.007
-16.749 20.552 0.058 0.026 -0.007 -0.073 -0.032 0.009
-0.046 0.058 -10.244 0.014 -0.040 12.653 -0.019 0.054
-0.020 0.026 0.014 -10.242 0.062 -0.019 12.650 -0.083
0.006 -0.007 -0.040 0.062 -10.328 0.054 -0.083 12.766
0.057 -0.073 12.653 -0.019 0.054 -15.547 0.025 -0.073
0.025 -0.032 -0.019 12.650 -0.083 0.025 -15.543 0.112
-0.007 0.009 0.054 -0.083 12.766 -0.073 0.112 -15.699
total augmentation occupancy for first ion, spin component: 1
3.009 0.572 0.162 0.069 -0.019 0.066 0.028 -0.008
0.572 0.140 0.149 0.065 -0.019 0.030 0.013 -0.004
0.162 0.149 2.280 -0.032 0.082 0.288 -0.020 0.056
0.069 0.065 -0.032 2.290 -0.116 -0.020 0.288 -0.084
-0.019 -0.019 0.082 -0.116 2.449 0.056 -0.084 0.404
0.066 0.030 0.288 -0.020 0.056 0.041 -0.006 0.016
0.028 0.013 -0.020 0.288 -0.084 -0.006 0.042 -0.023
-0.008 -0.004 0.056 -0.084 0.404 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 35.20049 1297.65058 -184.91494 -61.93353 -90.83628 -743.51202
Hartree 772.24448 1719.72970 625.24610 -51.17610 -60.23948 -488.16809
E(xc) -204.72588 -203.99387 -204.98378 -0.12887 -0.21339 -0.66563
Local -1387.21376 -3574.13771 -1029.35142 113.07498 147.23544 1209.38644
n-local 12.72306 14.40537 16.16590 1.36238 0.63412 -0.04508
augment 7.91310 6.90536 7.79377 -0.19739 0.05716 0.75254
Kinetic 753.29906 733.87623 757.59886 -3.78079 3.86975 23.94938
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0263873 1.9687019 -4.9124632 -2.7793157 0.5073238 1.6975410
in kB -4.8488091 3.1542096 -7.8706371 -4.4529566 0.8128226 2.7197617
external PRESSURE = -3.1884122 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
-----------------------------------------------------------------------------------------------
-.423E+02 0.200E+03 0.663E+02 0.447E+02 -.219E+03 -.745E+02 -.250E+01 0.185E+02 0.826E+01 0.124E-03 -.634E-03 0.197E-04
-.115E+03 -.351E+02 0.162E+03 0.114E+03 0.352E+02 -.178E+03 0.141E+01 -.527E+00 0.160E+02 0.256E-03 0.121E-03 0.269E-03
0.704E+02 0.682E+02 -.197E+03 -.655E+02 -.742E+02 0.217E+03 -.499E+01 0.619E+01 -.199E+02 0.141E-05 -.261E-03 0.927E-03
0.966E+02 -.135E+03 -.145E+01 -.106E+03 0.140E+03 -.583E+01 0.941E+01 -.573E+01 0.747E+01 0.372E-04 0.471E-03 0.398E-03
0.116E+03 0.145E+03 -.107E+02 -.119E+03 -.147E+03 0.105E+02 0.288E+01 0.166E+01 0.507E-01 0.572E-04 0.523E-03 0.692E-03
-.174E+03 0.776E+02 0.437E+02 0.177E+03 -.769E+02 -.437E+02 -.304E+01 -.766E+00 -.284E-01 0.270E-03 -.115E-02 0.309E-03
0.108E+03 -.857E+02 -.138E+03 -.110E+03 0.869E+02 0.140E+03 0.198E+01 -.116E+01 -.301E+01 -.129E-03 -.111E-02 0.725E-03
-.683E+02 -.168E+03 0.621E+02 0.753E+02 0.167E+03 -.636E+02 -.717E+01 0.494E+00 0.190E+01 0.154E-03 0.128E-02 0.211E-04
0.110E+02 0.424E+02 -.277E+02 -.111E+02 -.450E+02 0.295E+02 0.905E-01 0.262E+01 -.183E+01 -.236E-04 -.129E-04 0.296E-04
0.461E+02 0.151E+02 0.276E+02 -.486E+02 -.150E+02 -.296E+02 0.244E+01 -.144E+00 0.200E+01 -.136E-04 -.216E-04 0.446E-04
-.318E+02 0.218E+02 0.415E+02 0.331E+02 -.231E+02 -.442E+02 -.131E+01 0.104E+01 0.277E+01 0.311E-04 -.788E-04 -.121E-04
-.470E+02 0.624E+01 -.294E+02 0.493E+02 -.611E+01 0.319E+02 -.202E+01 -.257E+00 -.245E+01 0.397E-04 -.354E-04 0.429E-04
0.513E+02 -.146E+02 -.114E+02 -.542E+02 0.151E+02 0.112E+02 0.310E+01 -.523E+00 0.134E+00 -.268E-04 -.237E-04 0.858E-04
-.611E+01 -.231E+02 -.490E+02 0.734E+01 0.242E+02 0.516E+02 -.121E+01 -.116E+01 -.269E+01 -.286E-04 -.184E-04 0.510E-04
0.371E+01 -.389E+02 0.264E+02 -.220E+01 0.421E+02 -.295E+02 -.200E+01 -.272E+01 0.323E+01 0.159E-04 0.682E-04 0.253E-04
-.812E+01 -.288E+02 0.458E+02 0.780E+01 0.300E+02 -.482E+02 -.310E+00 -.107E+01 0.283E+01 -.114E-04 0.125E-03 -.216E-04
-.390E+02 -.336E+02 -.188E+02 0.410E+02 0.351E+02 0.205E+02 -.208E+01 -.154E+01 -.176E+01 -.236E-04 0.652E-04 0.483E-05
0.309E+02 -.318E+02 -.161E+01 -.333E+02 0.303E+02 0.431E+01 0.253E+01 0.247E+01 -.331E+01 0.181E-04 0.195E-03 -.308E-04
-----------------------------------------------------------------------------------------------
0.280E+01 -.174E+02 -.961E+01 -.355E-13 0.426E-13 0.462E-13 -.279E+01 0.174E+02 0.961E+01 0.749E-03 -.497E-03 0.358E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69837 2.23546 4.89588 -0.158386 -0.126643 0.049226
5.44409 4.70313 4.08642 0.450761 -0.385441 -0.249776
3.25601 3.53262 6.79565 -0.049733 0.208966 0.129099
3.64808 5.85497 5.45949 0.083983 -0.298855 0.188436
3.31051 2.24243 5.78259 -0.007246 -0.154849 -0.116952
5.94371 3.20218 4.44414 0.148611 -0.055219 -0.009019
2.95062 5.15338 6.78848 0.270238 0.059521 -0.336983
4.98554 6.20906 4.47750 -0.098332 -0.315304 0.387687
3.27055 1.02001 6.62796 0.038583 -0.001064 -0.055521
2.15768 2.31114 4.84201 -0.015143 -0.039378 -0.017946
6.54756 2.69631 3.19120 0.059006 -0.279753 0.033537
6.88939 3.30930 5.57931 0.211937 -0.127684 0.092942
1.47858 5.40272 6.71732 0.124567 -0.031917 -0.059101
3.52515 5.70514 8.04938 0.012774 0.004389 -0.107509
3.67183 7.91654 4.31197 -0.488340 0.454249 0.192985
5.05574 6.79245 3.08366 -0.638694 0.111734 0.475353
5.97126 6.94412 5.32782 -0.126967 -0.030357 0.006424
3.29620 7.49423 4.84980 0.182380 1.007606 -0.602879
-----------------------------------------------------------------------------------
total drift: 0.008080 0.005009 0.000186
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3302384611 eV
energy without entropy= -90.3453985982 energy(sigma->0) = -90.33529184
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.972 0.005 4.214
2 1.236 2.998 0.005 4.239
3 1.238 2.969 0.005 4.213
4 1.235 2.965 0.004 4.205
5 0.673 0.958 0.306 1.936
6 0.674 0.972 0.320 1.967
7 0.670 0.944 0.298 1.912
8 0.667 0.926 0.298 1.890
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 0.160
16 0.149 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 26.10
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 160.615
User time (sec): 159.755
System time (sec): 0.860
Elapsed time (sec): 160.750
Maximum memory used (kb): 891316.
Average memory used (kb): N/A
Minor page faults: 134373
Major page faults: 0
Voluntary context switches: 3612