iterations/neb0_image01_iter8_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 2024.09.29 20:49:37
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 0.468 0.245 0.471- 6 1.64 5 1.64
2 0.563 0.475 0.365- 8 1.66 6 1.66
3 0.331 0.379 0.658- 5 1.64 7 1.65
4 0.272 0.643 0.633- 18 1.02 7 1.61
5 0.327 0.251 0.556- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.603 0.328 0.432- 11 1.49 12 1.49 1 1.64 2 1.66
7 0.267 0.513 0.729- 14 1.49 13 1.50 4 1.61 3 1.65
8 0.524 0.636 0.370- 15 1.49 16 1.49 17 1.51 2 1.66
9 0.316 0.127 0.638- 5 1.48
10 0.214 0.265 0.461- 5 1.49
11 0.676 0.249 0.330- 6 1.49
12 0.685 0.351 0.555- 6 1.49
13 0.121 0.487 0.749- 7 1.50
14 0.342 0.530 0.856- 7 1.49
15 0.388 0.685 0.334- 8 1.49
16 0.613 0.704 0.272- 8 1.49
17 0.559 0.690 0.506- 8 1.51
18 0.342 0.713 0.615- 4 1.02
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)
0.467688770 0.244598890 0.471354210
0.562892470 0.475103790 0.365111150
0.331356090 0.379203000 0.658107030
0.271709070 0.642501500 0.633428220
0.327222780 0.250614190 0.555803800
0.602608610 0.328430620 0.432160920
0.266848200 0.512964220 0.728899130
0.523918010 0.636294510 0.370113370
0.316340910 0.127349830 0.637502790
0.213797190 0.265289280 0.460953650
0.675592550 0.248878350 0.330049350
0.684774410 0.350631000 0.554600050
0.120727460 0.487212630 0.748771910
0.341550860 0.530472730 0.856168670
0.388286190 0.685273810 0.334048750
0.613084700 0.704388360 0.272288330
0.559213740 0.689933840 0.506414500
0.342474120 0.713377400 0.615282180
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)
0.46768877 0.24459889 0.47135421
0.56289247 0.47510379 0.36511115
0.33135609 0.37920300 0.65810703
0.27170907 0.64250150 0.63342822
0.32722278 0.25061419 0.55580380
0.60260861 0.32843062 0.43216092
0.26684820 0.51296422 0.72889913
0.52391801 0.63629451 0.37011337
0.31634091 0.12734983 0.63750279
0.21379719 0.26528928 0.46095365
0.67559255 0.24887835 0.33004935
0.68477441 0.35063100 0.55460005
0.12072746 0.48721263 0.74877191
0.34155086 0.53047273 0.85616867
0.38828619 0.68527381 0.33404875
0.61308470 0.70438836 0.27228833
0.55921374 0.68993384 0.50641450
0.34247412 0.71337740 0.61528218
position of ions in cartesian coordinates (Angst):
4.67688770 2.44598890 4.71354210
5.62892470 4.75103790 3.65111150
3.31356090 3.79203000 6.58107030
2.71709070 6.42501500 6.33428220
3.27222780 2.50614190 5.55803800
6.02608610 3.28430620 4.32160920
2.66848200 5.12964220 7.28899130
5.23918010 6.36294510 3.70113370
3.16340910 1.27349830 6.37502790
2.13797190 2.65289280 4.60953650
6.75592550 2.48878350 3.30049350
6.84774410 3.50631000 5.54600050
1.20727460 4.87212630 7.48771910
3.41550860 5.30472730 8.56168670
3.88286190 6.85273810 3.34048750
6.13084700 7.04388360 2.72288330
5.59213740 6.89933840 5.06414500
3.42474120 7.13377400 6.15282180
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3649579E+03 (-0.1428805E+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 = 853.75847487
-Hartree energ DENC = -2650.05391190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75520980
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00750623
eigenvalues EBANDS = -271.23420836
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.95788862 eV
energy without entropy = 364.95038239 energy(sigma->0) = 364.95538655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 847
total energy-change (2. order) :-0.3624977E+03 (-0.3506360E+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 = 853.75847487
-Hartree energ DENC = -2650.05391190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75520980
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00380529
eigenvalues EBANDS = -633.72823822
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.46015782 eV
energy without entropy = 2.45635254 energy(sigma->0) = 2.45888940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9816703E+02 (-0.9784950E+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 = 853.75847487
-Hartree energ DENC = -2650.05391190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75520980
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02329805
eigenvalues EBANDS = -731.91476008
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.70687127 eV
energy without entropy = -95.73016932 energy(sigma->0) = -95.71463729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4303530E+01 (-0.4292309E+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 = 853.75847487
-Hartree energ DENC = -2650.05391190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75520980
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03403718
eigenvalues EBANDS = -736.22902951
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.01040158 eV
energy without entropy = -100.04443876 energy(sigma->0) = -100.02174731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8545845E-01 (-0.8540581E-01)
number of electron 49.9999987 magnetization
augmentation part 2.6750863 magnetization
Broyden mixing:
rms(total) = 0.22243E+01 rms(broyden)= 0.22233E+01
rms(prec ) = 0.27356E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.75847487
-Hartree energ DENC = -2650.05391190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75520980
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03366001
eigenvalues EBANDS = -736.31411080
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.09586003 eV
energy without entropy = -100.12952004 energy(sigma->0) = -100.10708004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8656506E+01 (-0.3109446E+01)
number of electron 49.9999987 magnetization
augmentation part 2.1125499 magnetization
Broyden mixing:
rms(total) = 0.11636E+01 rms(broyden)= 0.11632E+01
rms(prec ) = 0.12973E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1665
1.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.75847487
-Hartree energ DENC = -2752.97508002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.50355391
PAW double counting = 3108.76959199 -3047.19311181
entropy T*S EENTRO = 0.02348142
eigenvalues EBANDS = -629.96141576
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43935420 eV
energy without entropy = -91.46283562 energy(sigma->0) = -91.44718134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8227015E+00 (-0.1796103E+00)
number of electron 49.9999987 magnetization
augmentation part 2.0268416 magnetization
Broyden mixing:
rms(total) = 0.48362E+00 rms(broyden)= 0.48355E+00
rms(prec ) = 0.58989E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2647
1.1333 1.3962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.75847487
-Hartree energ DENC = -2778.57071702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.55805502
PAW double counting = 4724.56257405 -4663.10650617
entropy T*S EENTRO = 0.02280898
eigenvalues EBANDS = -605.47649361
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61665267 eV
energy without entropy = -90.63946165 energy(sigma->0) = -90.62425567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3806607E+00 (-0.5862247E-01)
number of electron 49.9999987 magnetization
augmentation part 2.0496562 magnetization
Broyden mixing:
rms(total) = 0.16590E+00 rms(broyden)= 0.16588E+00
rms(prec ) = 0.22589E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4641
2.1930 1.0996 1.0996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.75847487
-Hartree energ DENC = -2793.52837234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.80218109
PAW double counting = 5446.19151978 -5384.73996949
entropy T*S EENTRO = 0.02212889
eigenvalues EBANDS = -591.37710595
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23599195 eV
energy without entropy = -90.25812084 energy(sigma->0) = -90.24336825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8218753E-01 (-0.1328204E-01)
number of electron 49.9999987 magnetization
augmentation part 2.0524727 magnetization
Broyden mixing:
rms(total) = 0.43391E-01 rms(broyden)= 0.43368E-01
rms(prec ) = 0.85013E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5135
2.3841 1.1028 1.1028 1.4644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.75847487
-Hartree energ DENC = -2809.25039444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.81487380
PAW double counting = 5746.89716701 -5685.50242878
entropy T*S EENTRO = 0.02236148
eigenvalues EBANDS = -576.52900957
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15380442 eV
energy without entropy = -90.17616591 energy(sigma->0) = -90.16125825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.5305826E-02 (-0.4367768E-02)
number of electron 49.9999987 magnetization
augmentation part 2.0424689 magnetization
Broyden mixing:
rms(total) = 0.31625E-01 rms(broyden)= 0.31610E-01
rms(prec ) = 0.53994E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4970
2.2034 2.2034 1.0971 1.0971 0.8839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.75847487
-Hartree energ DENC = -2817.66139269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.17672492
PAW double counting = 5786.75139971 -5725.37107141
entropy T*S EENTRO = 0.02280322
eigenvalues EBANDS = -568.46058842
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14849860 eV
energy without entropy = -90.17130182 energy(sigma->0) = -90.15609967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3560519E-02 (-0.5590557E-03)
number of electron 49.9999987 magnetization
augmentation part 2.0440346 magnetization
Broyden mixing:
rms(total) = 0.14281E-01 rms(broyden)= 0.14280E-01
rms(prec ) = 0.33494E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5257
2.6390 2.0630 1.0442 1.0442 1.1819 1.1819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.75847487
-Hartree energ DENC = -2818.62743547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.13755114
PAW double counting = 5739.59156430 -5678.18349012
entropy T*S EENTRO = 0.02250760
eigenvalues EBANDS = -567.48638264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15205912 eV
energy without entropy = -90.17456671 energy(sigma->0) = -90.15956165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3640367E-02 (-0.7072611E-03)
number of electron 49.9999987 magnetization
augmentation part 2.0486430 magnetization
Broyden mixing:
rms(total) = 0.13063E-01 rms(broyden)= 0.13053E-01
rms(prec ) = 0.23613E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5334
2.6683 2.6683 0.9854 1.1463 1.1463 1.0595 1.0595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.75847487
-Hartree energ DENC = -2820.98013105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19789311
PAW double counting = 5731.11251586 -5669.68883940
entropy T*S EENTRO = 0.02232482
eigenvalues EBANDS = -565.21308890
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15569948 eV
energy without entropy = -90.17802431 energy(sigma->0) = -90.16314109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 829
total energy-change (2. order) :-0.3085915E-02 (-0.1840890E-03)
number of electron 49.9999987 magnetization
augmentation part 2.0466408 magnetization
Broyden mixing:
rms(total) = 0.75490E-02 rms(broyden)= 0.75467E-02
rms(prec ) = 0.14460E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6547
3.5089 2.4935 2.0617 0.9387 1.0772 1.0772 1.0401 1.0401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.75847487
-Hartree energ DENC = -2822.13730387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19651764
PAW double counting = 5713.12427322 -5651.69848596
entropy T*S EENTRO = 0.02262822
eigenvalues EBANDS = -564.06004071
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15878540 eV
energy without entropy = -90.18141362 energy(sigma->0) = -90.16632814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2574851E-02 (-0.1042426E-03)
number of electron 49.9999987 magnetization
augmentation part 2.0458807 magnetization
Broyden mixing:
rms(total) = 0.55481E-02 rms(broyden)= 0.55466E-02
rms(prec ) = 0.90425E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6641
4.0968 2.5064 2.2980 1.1260 1.1260 0.9908 0.9234 0.9548 0.9548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.75847487
-Hartree energ DENC = -2823.49739461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23419985
PAW double counting = 5723.90330117 -5662.47730173
entropy T*S EENTRO = 0.02263607
eigenvalues EBANDS = -562.74042707
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16136025 eV
energy without entropy = -90.18399632 energy(sigma->0) = -90.16890561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2225333E-02 (-0.3251051E-04)
number of electron 49.9999987 magnetization
augmentation part 2.0455114 magnetization
Broyden mixing:
rms(total) = 0.31482E-02 rms(broyden)= 0.31473E-02
rms(prec ) = 0.53163E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8013
5.2718 2.6584 2.2642 1.7047 1.0254 1.0254 1.1025 1.1025 0.9291 0.9291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.75847487
-Hartree energ DENC = -2823.94249634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24245039
PAW double counting = 5726.64114193 -5665.21706756
entropy T*S EENTRO = 0.02255111
eigenvalues EBANDS = -562.30379118
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16358558 eV
energy without entropy = -90.18613669 energy(sigma->0) = -90.17110262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1362314E-02 (-0.3699310E-04)
number of electron 49.9999987 magnetization
augmentation part 2.0467610 magnetization
Broyden mixing:
rms(total) = 0.26524E-02 rms(broyden)= 0.26501E-02
rms(prec ) = 0.38575E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8005
5.6521 2.7299 2.5465 1.6962 1.0043 1.0043 1.1298 1.1298 1.0050 1.0050
0.9025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.75847487
-Hartree energ DENC = -2823.94572330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23085499
PAW double counting = 5723.53255739 -5662.10552524
entropy T*S EENTRO = 0.02249839
eigenvalues EBANDS = -562.29323620
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16494790 eV
energy without entropy = -90.18744628 energy(sigma->0) = -90.17244736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.5945716E-03 (-0.6197974E-05)
number of electron 49.9999987 magnetization
augmentation part 2.0466249 magnetization
Broyden mixing:
rms(total) = 0.16135E-02 rms(broyden)= 0.16134E-02
rms(prec ) = 0.22577E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9301
6.5207 3.1476 2.6333 2.2030 1.5331 1.0332 1.0332 1.1269 1.1269 0.9705
0.9163 0.9163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.75847487
-Hartree energ DENC = -2824.04487273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23321514
PAW double counting = 5726.09839150 -5664.67185658
entropy T*S EENTRO = 0.02253259
eigenvalues EBANDS = -562.19657845
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16554247 eV
energy without entropy = -90.18807506 energy(sigma->0) = -90.17305333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.4458054E-03 (-0.1210243E-04)
number of electron 49.9999987 magnetization
augmentation part 2.0463903 magnetization
Broyden mixing:
rms(total) = 0.11342E-02 rms(broyden)= 0.11329E-02
rms(prec ) = 0.14811E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9034
6.9235 3.5939 2.5512 2.1905 1.6368 1.0122 1.0122 1.0987 1.0987 0.9298
0.9298 0.8833 0.8833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.75847487
-Hartree energ DENC = -2824.00644827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22992286
PAW double counting = 5726.95345563 -5665.52679652
entropy T*S EENTRO = 0.02256147
eigenvalues EBANDS = -562.23230952
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16598827 eV
energy without entropy = -90.18854974 energy(sigma->0) = -90.17350876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.4544965E-04 (-0.4940453E-06)
number of electron 49.9999987 magnetization
augmentation part 2.0463620 magnetization
Broyden mixing:
rms(total) = 0.91000E-03 rms(broyden)= 0.90994E-03
rms(prec ) = 0.11871E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9116
7.0936 3.7181 2.5077 2.2554 1.5389 1.3213 1.3213 1.0553 1.0553 1.0964
1.0964 0.9331 0.8847 0.8847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.75847487
-Hartree energ DENC = -2824.00766725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23001203
PAW double counting = 5726.86040787 -5665.43387010
entropy T*S EENTRO = 0.02255418
eigenvalues EBANDS = -562.23109652
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16603372 eV
energy without entropy = -90.18858791 energy(sigma->0) = -90.17355179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.8048947E-04 (-0.4307247E-05)
number of electron 49.9999987 magnetization
augmentation part 2.0464702 magnetization
Broyden mixing:
rms(total) = 0.81945E-03 rms(broyden)= 0.81853E-03
rms(prec ) = 0.10613E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8741
7.2662 3.8826 2.5064 2.5064 1.0759 1.0759 1.3846 1.3846 1.0232 1.0232
1.1451 1.1451 0.9428 0.9428 0.8064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.75847487
-Hartree energ DENC = -2823.98304305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22897521
PAW double counting = 5725.91632469 -5664.48960993
entropy T*S EENTRO = 0.02252305
eigenvalues EBANDS = -562.25491025
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16611421 eV
energy without entropy = -90.18863726 energy(sigma->0) = -90.17362190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1965764E-04 (-0.4885718E-06)
number of electron 49.9999987 magnetization
augmentation part 2.0464727 magnetization
Broyden mixing:
rms(total) = 0.50768E-03 rms(broyden)= 0.50763E-03
rms(prec ) = 0.65763E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9349
7.6928 4.3164 2.6413 2.6413 1.8101 1.8101 1.0907 1.0907 1.0292 1.0292
1.1127 1.1127 0.9295 0.9295 0.8615 0.8615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.75847487
-Hartree energ DENC = -2823.97810393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22875566
PAW double counting = 5726.05336204 -5664.62667633
entropy T*S EENTRO = 0.02253183
eigenvalues EBANDS = -562.25962920
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16613387 eV
energy without entropy = -90.18866570 energy(sigma->0) = -90.17364448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 425
total energy-change (2. order) :-0.1862889E-04 (-0.8500211E-06)
number of electron 49.9999987 magnetization
augmentation part 2.0463889 magnetization
Broyden mixing:
rms(total) = 0.14536E-03 rms(broyden)= 0.14459E-03
rms(prec ) = 0.19414E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8977
7.7178 4.7393 2.8202 2.4952 2.0554 1.6349 1.0345 1.0345 1.0226 1.0226
1.1102 1.1102 0.9194 0.9194 0.8366 0.8944 0.8944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.75847487
-Hartree energ DENC = -2823.98634400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22936880
PAW double counting = 5726.20747498 -5664.78096667
entropy T*S EENTRO = 0.02253733
eigenvalues EBANDS = -562.25184901
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16615250 eV
energy without entropy = -90.18868983 energy(sigma->0) = -90.17366494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.3422853E-05 (-0.1196090E-06)
number of electron 49.9999987 magnetization
augmentation part 2.0463889 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.75847487
-Hartree energ DENC = -2823.98558331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22931267
PAW double counting = 5726.17129621 -5664.74474323
entropy T*S EENTRO = 0.02253821
eigenvalues EBANDS = -562.25260255
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16615592 eV
energy without entropy = -90.18869413 energy(sigma->0) = -90.17366866
--------------------------------------------------------------------------------------------------------
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 -79.7104 2 -79.6565 3 -79.5831 4 -79.7302 5 -93.1438
6 -93.1478 7 -92.9036 8 -92.8581 9 -39.7567 10 -39.7482
11 -39.6542 12 -39.6250 13 -39.3885 14 -39.5430 15 -39.9610
16 -39.4989 17 -39.7498 18 -43.6201
E-fermi : -5.7679 XC(G=0): -2.6563 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1631 2.00000
2 -23.9407 2.00000
3 -23.5411 2.00000
4 -23.2825 2.00000
5 -14.1090 2.00000
6 -13.4841 2.00000
7 -12.7597 2.00000
8 -11.6577 2.00000
9 -10.5707 2.00000
10 -9.7825 2.00000
11 -9.4354 2.00000
12 -9.2228 2.00000
13 -8.9595 2.00000
14 -8.5412 2.00000
15 -8.4467 2.00000
16 -8.1610 2.00000
17 -7.8426 2.00000
18 -7.6035 2.00000
19 -7.1257 2.00000
20 -6.9447 2.00000
21 -6.7654 2.00000
22 -6.4489 2.00002
23 -6.3158 2.00074
24 -6.0910 2.04468
25 -5.9177 1.95165
26 -0.1874 0.00000
27 0.0271 0.00000
28 0.4845 0.00000
29 0.6185 0.00000
30 0.7496 0.00000
31 1.1387 0.00000
32 1.3486 0.00000
33 1.4510 0.00000
34 1.5904 0.00000
35 1.7391 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1635 2.00000
2 -23.9412 2.00000
3 -23.5416 2.00000
4 -23.2830 2.00000
5 -14.1093 2.00000
6 -13.4844 2.00000
7 -12.7602 2.00000
8 -11.6581 2.00000
9 -10.5703 2.00000
10 -9.7822 2.00000
11 -9.4378 2.00000
12 -9.2236 2.00000
13 -8.9594 2.00000
14 -8.5416 2.00000
15 -8.4459 2.00000
16 -8.1613 2.00000
17 -7.8440 2.00000
18 -7.6043 2.00000
19 -7.1278 2.00000
20 -6.9466 2.00000
21 -6.7663 2.00000
22 -6.4494 2.00002
23 -6.3175 2.00071
24 -6.0862 2.04693
25 -5.9231 1.96722
26 -0.1705 0.00000
27 0.1197 0.00000
28 0.5646 0.00000
29 0.6662 0.00000
30 0.7709 0.00000
31 0.9111 0.00000
32 1.2348 0.00000
33 1.4081 0.00000
34 1.6693 0.00000
35 1.6782 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1635 2.00000
2 -23.9413 2.00000
3 -23.5416 2.00000
4 -23.2830 2.00000
5 -14.1085 2.00000
6 -13.4842 2.00000
7 -12.7621 2.00000
8 -11.6585 2.00000
9 -10.5678 2.00000
10 -9.7824 2.00000
11 -9.4358 2.00000
12 -9.2253 2.00000
13 -8.9590 2.00000
14 -8.5413 2.00000
15 -8.4518 2.00000
16 -8.1620 2.00000
17 -7.8458 2.00000
18 -7.6034 2.00000
19 -7.1259 2.00000
20 -6.9458 2.00000
21 -6.7630 2.00000
22 -6.4526 2.00001
23 -6.3134 2.00079
24 -6.0908 2.04481
25 -5.9134 1.93816
26 -0.1639 0.00000
27 0.0398 0.00000
28 0.4541 0.00000
29 0.6656 0.00000
30 0.8478 0.00000
31 1.0006 0.00000
32 1.1417 0.00000
33 1.4366 0.00000
34 1.4958 0.00000
35 1.7059 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1636 2.00000
2 -23.9412 2.00000
3 -23.5416 2.00000
4 -23.2830 2.00000
5 -14.1094 2.00000
6 -13.4841 2.00000
7 -12.7602 2.00000
8 -11.6584 2.00000
9 -10.5704 2.00000
10 -9.7832 2.00000
11 -9.4369 2.00000
12 -9.2234 2.00000
13 -8.9593 2.00000
14 -8.5400 2.00000
15 -8.4472 2.00000
16 -8.1626 2.00000
17 -7.8434 2.00000
18 -7.6042 2.00000
19 -7.1275 2.00000
20 -6.9443 2.00000
21 -6.7651 2.00000
22 -6.4500 2.00002
23 -6.3169 2.00072
24 -6.0922 2.04415
25 -5.9192 1.95615
26 -0.1687 0.00000
27 0.1351 0.00000
28 0.4364 0.00000
29 0.6785 0.00000
30 0.7411 0.00000
31 1.0790 0.00000
32 1.1896 0.00000
33 1.4432 0.00000
34 1.5236 0.00000
35 1.6962 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1636 2.00000
2 -23.9412 2.00000
3 -23.5415 2.00000
4 -23.2829 2.00000
5 -14.1085 2.00000
6 -13.4842 2.00000
7 -12.7621 2.00000
8 -11.6583 2.00000
9 -10.5671 2.00000
10 -9.7817 2.00000
11 -9.4377 2.00000
12 -9.2255 2.00000
13 -8.9584 2.00000
14 -8.5410 2.00000
15 -8.4508 2.00000
16 -8.1617 2.00000
17 -7.8464 2.00000
18 -7.6034 2.00000
19 -7.1276 2.00000
20 -6.9466 2.00000
21 -6.7629 2.00000
22 -6.4525 2.00001
23 -6.3145 2.00077
24 -6.0851 2.04742
25 -5.9180 1.95260
26 -0.1534 0.00000
27 0.1033 0.00000
28 0.5696 0.00000
29 0.7031 0.00000
30 0.8848 0.00000
31 0.9267 0.00000
32 1.1898 0.00000
33 1.2780 0.00000
34 1.5265 0.00000
35 1.5634 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1635 2.00000
2 -23.9412 2.00000
3 -23.5415 2.00000
4 -23.2831 2.00000
5 -14.1086 2.00000
6 -13.4839 2.00000
7 -12.7622 2.00000
8 -11.6586 2.00000
9 -10.5672 2.00000
10 -9.7828 2.00000
11 -9.4367 2.00000
12 -9.2253 2.00000
13 -8.9583 2.00000
14 -8.5395 2.00000
15 -8.4520 2.00000
16 -8.1629 2.00000
17 -7.8460 2.00000
18 -7.6036 2.00000
19 -7.1269 2.00000
20 -6.9446 2.00000
21 -6.7619 2.00000
22 -6.4530 2.00001
23 -6.3137 2.00078
24 -6.0910 2.04468
25 -5.9137 1.93931
26 -0.1175 0.00000
27 0.0763 0.00000
28 0.4564 0.00000
29 0.6913 0.00000
30 0.8453 0.00000
31 1.0027 0.00000
32 1.1210 0.00000
33 1.2514 0.00000
34 1.5450 0.00000
35 1.7515 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1634 2.00000
2 -23.9413 2.00000
3 -23.5415 2.00000
4 -23.2831 2.00000
5 -14.1093 2.00000
6 -13.4841 2.00000
7 -12.7603 2.00000
8 -11.6583 2.00000
9 -10.5696 2.00000
10 -9.7826 2.00000
11 -9.4387 2.00000
12 -9.2237 2.00000
13 -8.9586 2.00000
14 -8.5398 2.00000
15 -8.4462 2.00000
16 -8.1623 2.00000
17 -7.8441 2.00000
18 -7.6043 2.00000
19 -7.1289 2.00000
20 -6.9454 2.00000
21 -6.7649 2.00000
22 -6.4499 2.00002
23 -6.3179 2.00071
24 -6.0865 2.04680
25 -5.9237 1.96902
26 -0.1577 0.00000
27 0.1924 0.00000
28 0.5994 0.00000
29 0.6654 0.00000
30 0.8725 0.00000
31 0.9318 0.00000
32 1.1871 0.00000
33 1.2859 0.00000
34 1.4413 0.00000
35 1.6032 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1631 2.00000
2 -23.9408 2.00000
3 -23.5412 2.00000
4 -23.2826 2.00000
5 -14.1084 2.00000
6 -13.4838 2.00000
7 -12.7619 2.00000
8 -11.6582 2.00000
9 -10.5662 2.00000
10 -9.7818 2.00000
11 -9.4384 2.00000
12 -9.2253 2.00000
13 -8.9573 2.00000
14 -8.5388 2.00000
15 -8.4505 2.00000
16 -8.1623 2.00000
17 -7.8463 2.00000
18 -7.6030 2.00000
19 -7.1282 2.00000
20 -6.9449 2.00000
21 -6.7611 2.00000
22 -6.4526 2.00001
23 -6.3144 2.00077
24 -6.0848 2.04759
25 -5.9180 1.95270
26 -0.1151 0.00000
27 0.1361 0.00000
28 0.5737 0.00000
29 0.6305 0.00000
30 0.9614 0.00000
31 1.0197 0.00000
32 1.1859 0.00000
33 1.3306 0.00000
34 1.5168 0.00000
35 1.6156 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
13.683 -16.765 -0.043 -0.022 0.002 0.054 0.027 -0.003
-16.765 20.572 0.054 0.028 -0.003 -0.069 -0.035 0.004
-0.043 0.054 -10.250 0.010 -0.036 12.662 -0.014 0.049
-0.022 0.028 0.010 -10.252 0.059 -0.014 12.664 -0.078
0.002 -0.003 -0.036 0.059 -10.356 0.049 -0.078 12.803
0.054 -0.069 12.662 -0.014 0.049 -15.561 0.019 -0.065
0.027 -0.035 -0.014 12.664 -0.078 0.019 -15.563 0.105
-0.003 0.004 0.049 -0.078 12.803 -0.065 0.105 -15.750
total augmentation occupancy for first ion, spin component: 1
3.019 0.578 0.151 0.074 -0.007 0.061 0.030 -0.003
0.578 0.141 0.138 0.070 -0.008 0.028 0.014 -0.001
0.151 0.138 2.269 -0.017 0.073 0.279 -0.013 0.050
0.074 0.070 -0.017 2.290 -0.120 -0.013 0.284 -0.081
-0.007 -0.008 0.073 -0.120 2.479 0.050 -0.081 0.422
0.061 0.028 0.279 -0.013 0.050 0.038 -0.004 0.014
0.030 0.014 -0.013 0.284 -0.081 -0.004 0.041 -0.023
-0.003 -0.001 0.050 -0.081 0.422 0.014 -0.023 0.080
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -13.18446 968.23577 -101.29484 -69.26794 -28.81167 -581.72993
Hartree 730.58980 1383.97697 709.41819 -58.74656 -6.44890 -421.51334
E(xc) -204.03843 -203.22347 -204.27783 0.07032 -0.03033 -0.34624
Local -1298.63150 -2901.81456 -1203.48701 134.80754 31.04194 990.00326
n-local 17.01473 16.23499 15.89957 -0.29915 -1.24942 0.26526
augment 7.36448 6.41013 8.32115 -0.46849 0.33575 0.50771
Kinetic 749.52725 717.42630 765.18345 -5.99295 5.13449 12.56276
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.8250799 -5.2208123 -2.7042589 0.1027695 -0.0281391 -0.2505083
in kB -6.1284563 -8.3646671 -4.3327023 0.1646550 -0.0450839 -0.4013587
external PRESSURE = -6.2752752 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
-----------------------------------------------------------------------------------------------
-.274E+02 0.179E+03 0.642E+02 0.284E+02 -.197E+03 -.730E+02 -.114E+01 0.173E+02 0.884E+01 0.118E-03 -.305E-03 0.188E-03
-.728E+02 -.446E+02 0.130E+03 0.743E+02 0.409E+02 -.144E+03 -.189E+01 0.365E+01 0.143E+02 0.131E-03 -.102E-03 -.270E-03
0.148E+02 0.490E+02 -.118E+03 -.171E+01 -.498E+02 0.125E+03 -.130E+02 0.657E+00 -.693E+01 0.294E-03 -.250E-03 0.428E-03
0.940E+02 -.160E+03 0.136E+02 -.121E+03 0.162E+03 -.280E+02 0.280E+02 0.262E+00 0.133E+02 -.160E-04 0.538E-03 0.323E-03
0.119E+03 0.131E+03 0.408E+01 -.122E+03 -.132E+03 -.412E+01 0.275E+01 0.206E+01 0.261E+00 -.203E-03 0.176E-03 0.643E-03
-.161E+03 0.621E+02 0.156E+02 0.164E+03 -.639E+02 -.145E+02 -.339E+01 0.235E+01 -.131E+01 0.221E-03 -.214E-04 -.806E-05
0.743E+02 -.190E+02 -.152E+03 -.760E+02 0.199E+02 0.155E+03 0.138E+01 -.171E+01 -.238E+01 0.243E-03 -.345E-03 -.145E-03
-.265E+01 -.134E+03 0.442E+02 0.429E+01 0.139E+03 -.446E+02 -.612E+00 -.557E+01 0.465E+00 0.239E-04 0.208E-03 -.394E-04
0.127E+02 0.430E+02 -.244E+02 -.129E+02 -.458E+02 0.262E+02 0.233E+00 0.264E+01 -.179E+01 -.536E-04 -.872E-04 0.694E-04
0.440E+02 0.111E+02 0.292E+02 -.465E+02 -.108E+02 -.313E+02 0.243E+01 -.325E+00 0.203E+01 -.745E-04 -.430E-04 0.494E-04
-.334E+02 0.281E+02 0.315E+02 0.350E+02 -.297E+02 -.337E+02 -.157E+01 0.173E+01 0.221E+01 0.500E-04 -.936E-04 -.456E-04
-.409E+02 0.196E+01 -.323E+02 0.426E+02 -.146E+01 0.349E+02 -.174E+01 -.459E+00 -.259E+01 0.666E-04 -.197E-04 0.667E-04
0.482E+02 0.380E+01 -.201E+02 -.511E+02 -.425E+01 0.205E+02 0.305E+01 0.529E+00 -.398E+00 -.560E-04 -.374E-04 0.258E-04
-.128E+02 -.888E+01 -.468E+02 0.144E+02 0.930E+01 0.496E+02 -.159E+01 -.345E+00 -.272E+01 0.374E-04 0.495E-05 0.429E-04
0.285E+02 -.241E+02 0.223E+02 -.316E+02 0.248E+02 -.231E+02 0.282E+01 -.116E+01 0.795E+00 0.208E-04 0.834E-04 -.734E-06
-.239E+02 -.275E+02 0.286E+02 0.259E+02 0.289E+02 -.307E+02 -.187E+01 -.143E+01 0.205E+01 0.305E-05 0.896E-04 -.362E-04
-.205E+02 -.292E+02 -.237E+02 0.211E+02 0.302E+02 0.263E+02 -.803E+00 -.106E+01 -.264E+01 -.353E-04 0.805E-04 0.306E-04
-.484E+02 -.760E+02 0.901E+01 0.518E+02 0.792E+02 -.981E+01 -.470E+01 -.500E+01 0.140E+01 0.135E-04 0.675E-04 0.383E-04
-----------------------------------------------------------------------------------------------
-.835E+01 -.142E+02 -.249E+02 0.142E-12 -.114E-12 -.746E-13 0.835E+01 0.141E+02 0.249E+02 0.784E-03 -.559E-04 0.136E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67689 2.44599 4.71354 -0.145713 -0.173378 -0.009548
5.62892 4.75104 3.65111 -0.404211 -0.013397 0.105150
3.31356 3.79203 6.58107 0.079156 -0.138392 -0.124589
2.71709 6.42502 6.33428 1.226045 2.421703 -1.145044
3.27223 2.50614 5.55804 0.073001 0.326473 0.224706
6.02609 3.28431 4.32161 -0.021284 0.556063 -0.228498
2.66848 5.12964 7.28899 -0.240829 -0.805727 0.519055
5.23918 6.36295 3.70113 1.029423 0.058520 0.072071
3.16341 1.27350 6.37503 -0.006391 -0.117053 -0.016540
2.13797 2.65289 4.60954 -0.045062 -0.033825 -0.059513
6.75593 2.48878 3.30049 -0.025457 0.068308 0.001736
6.84774 3.50631 5.54600 -0.021107 0.041317 -0.029185
1.20727 4.87213 7.48772 0.166853 0.075875 0.053580
3.41551 5.30473 8.56169 0.018985 0.080242 0.047047
3.88286 6.85274 3.34049 -0.292288 -0.517759 0.069898
6.13085 7.04388 2.72288 0.093032 -0.003990 -0.042958
5.59214 6.89934 5.06414 -0.180657 -0.062284 -0.042053
3.42474 7.13377 6.15282 -1.303497 -1.762696 0.604685
-----------------------------------------------------------------------------------
total drift: -0.004346 -0.006401 0.000731
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1661559233 eV
energy without entropy= -90.1886941347 energy(sigma->0) = -90.17366866
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.978 0.005 4.219
2 1.231 2.965 0.004 4.200
3 1.234 2.978 0.004 4.216
4 1.236 2.953 0.008 4.197
5 0.672 0.958 0.308 1.938
6 0.670 0.948 0.301 1.919
7 0.672 0.971 0.322 1.964
8 0.682 0.970 0.200 1.852
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.152
14 0.153 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.152 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.138 0.005 0.000 0.142
--------------------------------------------------
tot 9.14 15.73 1.15 26.02
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 164.757
User time (sec): 163.841
System time (sec): 0.916
Elapsed time (sec): 164.908
Maximum memory used (kb): 891000.
Average memory used (kb): N/A
Minor page faults: 171006
Major page faults: 0
Voluntary context switches: 2860