iterations/neb0_image03_iter45_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 22:34:17
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 0.231 0.480- 5 1.64 6 1.64
2 0.531 0.475 0.386- 6 1.64 8 1.66
3 0.333 0.374 0.661- 7 1.64 5 1.64
4 0.314 0.620 0.584- 18 0.99 7 1.64
5 0.331 0.239 0.568- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.591 0.331 0.435- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.273 0.520 0.707- 14 1.49 13 1.49 3 1.64 4 1.64
8 0.526 0.641 0.390- 15 1.48 16 1.51 17 1.51 2 1.66
9 0.328 0.122 0.658- 5 1.48
10 0.214 0.240 0.477- 5 1.49
11 0.660 0.262 0.323- 6 1.48
12 0.686 0.347 0.549- 6 1.49
13 0.125 0.515 0.720- 7 1.49
14 0.339 0.559 0.834- 7 1.49
15 0.389 0.694 0.378- 8 1.48
16 0.601 0.693 0.270- 8 1.51
17 0.586 0.689 0.520- 8 1.51
18 0.313 0.718 0.591- 4 0.99
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)
0.468284000 0.231286550 0.479931140
0.531125360 0.475199440 0.386184370
0.332958130 0.374397250 0.661204920
0.314457230 0.620020840 0.583961220
0.330706530 0.239453230 0.568252980
0.591004190 0.330714100 0.434950900
0.273316650 0.519821460 0.706736320
0.526408840 0.640733650 0.389932970
0.328307920 0.121527680 0.657871480
0.213864780 0.240377090 0.476565950
0.660006910 0.261969590 0.323181980
0.685852040 0.347342250 0.549210680
0.125114330 0.514943360 0.719566020
0.339410080 0.559489730 0.833802200
0.389299460 0.694326000 0.378432150
0.601321860 0.693398720 0.270174650
0.585875950 0.689088530 0.520009590
0.312771830 0.718428490 0.591088460
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)
0.46828400 0.23128655 0.47993114
0.53112536 0.47519944 0.38618437
0.33295813 0.37439725 0.66120492
0.31445723 0.62002084 0.58396122
0.33070653 0.23945323 0.56825298
0.59100419 0.33071410 0.43495090
0.27331665 0.51982146 0.70673632
0.52640884 0.64073365 0.38993297
0.32830792 0.12152768 0.65787148
0.21386478 0.24037709 0.47656595
0.66000691 0.26196959 0.32318198
0.68585204 0.34734225 0.54921068
0.12511433 0.51494336 0.71956602
0.33941008 0.55948973 0.83380220
0.38929946 0.69432600 0.37843215
0.60132186 0.69339872 0.27017465
0.58587595 0.68908853 0.52000959
0.31277183 0.71842849 0.59108846
position of ions in cartesian coordinates (Angst):
4.68284000 2.31286550 4.79931140
5.31125360 4.75199440 3.86184370
3.32958130 3.74397250 6.61204920
3.14457230 6.20020840 5.83961220
3.30706530 2.39453230 5.68252980
5.91004190 3.30714100 4.34950900
2.73316650 5.19821460 7.06736320
5.26408840 6.40733650 3.89932970
3.28307920 1.21527680 6.57871480
2.13864780 2.40377090 4.76565950
6.60006910 2.61969590 3.23181980
6.85852040 3.47342250 5.49210680
1.25114330 5.14943360 7.19566020
3.39410080 5.59489730 8.33802200
3.89299460 6.94326000 3.78432150
6.01321860 6.93398720 2.70174650
5.85875950 6.89088530 5.20009590
3.12771830 7.18428490 5.91088460
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4068 (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) : 0.3682785E+03 (-0.1432041E+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 = 995.88309220
-Hartree energ DENC = -2789.24058412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07224138
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00571473
eigenvalues EBANDS = -271.15539570
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.27845701 eV
energy without entropy = 368.28417175 energy(sigma->0) = 368.28036192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3642115E+03 (-0.3509731E+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 = 995.88309220
-Hartree energ DENC = -2789.24058412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07224138
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145080
eigenvalues EBANDS = -635.37410734
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.06691091 eV
energy without entropy = 4.06546011 energy(sigma->0) = 4.06642731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9927246E+02 (-0.9893513E+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 = 995.88309220
-Hartree energ DENC = -2789.24058412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07224138
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02305330
eigenvalues EBANDS = -734.66816911
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.20554836 eV
energy without entropy = -95.22860166 energy(sigma->0) = -95.21323279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4804451E+01 (-0.4794257E+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 = 995.88309220
-Hartree energ DENC = -2789.24058412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07224138
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03453815
eigenvalues EBANDS = -739.48410519
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.00999960 eV
energy without entropy = -100.04453775 energy(sigma->0) = -100.02151231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9443908E-01 (-0.9439777E-01)
number of electron 50.0000014 magnetization
augmentation part 2.6709306 magnetization
Broyden mixing:
rms(total) = 0.22280E+01 rms(broyden)= 0.22269E+01
rms(prec ) = 0.27375E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 995.88309220
-Hartree energ DENC = -2789.24058412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07224138
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03385746
eigenvalues EBANDS = -739.57786358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.10443868 eV
energy without entropy = -100.13829613 energy(sigma->0) = -100.11572450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8579980E+01 (-0.3042098E+01)
number of electron 50.0000014 magnetization
augmentation part 2.1141262 magnetization
Broyden mixing:
rms(total) = 0.11666E+01 rms(broyden)= 0.11663E+01
rms(prec ) = 0.13036E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1802
1.1802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 995.88309220
-Hartree energ DENC = -2892.35181480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.74550649
PAW double counting = 3115.16794352 -3053.58569599
entropy T*S EENTRO = 0.02783382
eigenvalues EBANDS = -633.04647529
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.52445884 eV
energy without entropy = -91.55229266 energy(sigma->0) = -91.53373678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8566155E+00 (-0.1818903E+00)
number of electron 50.0000014 magnetization
augmentation part 2.0260459 magnetization
Broyden mixing:
rms(total) = 0.48198E+00 rms(broyden)= 0.48191E+00
rms(prec ) = 0.59149E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2728
1.1363 1.4093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 995.88309220
-Hartree energ DENC = -2919.54008113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.86229780
PAW double counting = 4759.85144521 -4698.39508621
entropy T*S EENTRO = 0.02689662
eigenvalues EBANDS = -606.99155901
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.66784333 eV
energy without entropy = -90.69473995 energy(sigma->0) = -90.67680887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4030083E+00 (-0.5688524E-01)
number of electron 50.0000014 magnetization
augmentation part 2.0481646 magnetization
Broyden mixing:
rms(total) = 0.16470E+00 rms(broyden)= 0.16468E+00
rms(prec ) = 0.23002E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4681
2.1981 1.1031 1.1031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 995.88309220
-Hartree energ DENC = -2935.19533115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.11321658
PAW double counting = 5488.23728139 -5426.78666674
entropy T*S EENTRO = 0.02699524
eigenvalues EBANDS = -592.17857376
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26483505 eV
energy without entropy = -90.29183029 energy(sigma->0) = -90.27383346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.9367308E-01 (-0.1385341E-01)
number of electron 50.0000013 magnetization
augmentation part 2.0521450 magnetization
Broyden mixing:
rms(total) = 0.43754E-01 rms(broyden)= 0.43730E-01
rms(prec ) = 0.91193E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4919
2.3480 1.1184 1.1184 1.3830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 995.88309220
-Hartree energ DENC = -2951.43582656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.12647172
PAW double counting = 5792.56088522 -5731.16212935
entropy T*S EENTRO = 0.02761829
eigenvalues EBANDS = -576.80642469
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17116197 eV
energy without entropy = -90.19878026 energy(sigma->0) = -90.18036807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8081758E-02 (-0.4754779E-02)
number of electron 50.0000013 magnetization
augmentation part 2.0408780 magnetization
Broyden mixing:
rms(total) = 0.33603E-01 rms(broyden)= 0.33586E-01
rms(prec ) = 0.59046E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5284
2.2505 2.2505 0.9015 1.1197 1.1197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 995.88309220
-Hartree energ DENC = -2960.39279776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49112113
PAW double counting = 5826.68175735 -5765.29728877
entropy T*S EENTRO = 0.02751864
eigenvalues EBANDS = -568.19163421
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16308021 eV
energy without entropy = -90.19059886 energy(sigma->0) = -90.17225310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3303139E-02 (-0.7447118E-03)
number of electron 50.0000013 magnetization
augmentation part 2.0437355 magnetization
Broyden mixing:
rms(total) = 0.12860E-01 rms(broyden)= 0.12857E-01
rms(prec ) = 0.34119E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5534
2.6833 2.1689 1.0420 1.0726 1.1767 1.1767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 995.88309220
-Hartree energ DENC = -2961.93794437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45534881
PAW double counting = 5774.04206563 -5712.62216218
entropy T*S EENTRO = 0.02850695
eigenvalues EBANDS = -566.65044159
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16638335 eV
energy without entropy = -90.19489031 energy(sigma->0) = -90.17588567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3024986E-02 (-0.6265917E-03)
number of electron 50.0000013 magnetization
augmentation part 2.0470381 magnetization
Broyden mixing:
rms(total) = 0.13045E-01 rms(broyden)= 0.13038E-01
rms(prec ) = 0.24310E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5565
2.7904 2.6438 0.9584 1.1758 1.1758 1.0758 1.0758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 995.88309220
-Hartree energ DENC = -2964.70857220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52861404
PAW double counting = 5769.51591550 -5708.08187790
entropy T*S EENTRO = 0.02937701
eigenvalues EBANDS = -563.97110818
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16940834 eV
energy without entropy = -90.19878535 energy(sigma->0) = -90.17920068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.3529275E-02 (-0.1714779E-03)
number of electron 50.0000013 magnetization
augmentation part 2.0453579 magnetization
Broyden mixing:
rms(total) = 0.82656E-02 rms(broyden)= 0.82620E-02
rms(prec ) = 0.15475E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6834
3.6760 2.4746 2.1531 0.9208 1.0813 1.0813 1.0401 1.0401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 995.88309220
-Hartree energ DENC = -2965.83457852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52239208
PAW double counting = 5754.87379928 -5693.43648296
entropy T*S EENTRO = 0.02918250
eigenvalues EBANDS = -562.84549339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17293761 eV
energy without entropy = -90.20212011 energy(sigma->0) = -90.18266511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.3202310E-02 (-0.1092617E-03)
number of electron 50.0000013 magnetization
augmentation part 2.0445977 magnetization
Broyden mixing:
rms(total) = 0.58326E-02 rms(broyden)= 0.58304E-02
rms(prec ) = 0.95082E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7383
4.5582 2.5647 2.3117 1.1606 1.1606 1.0550 0.9201 0.9569 0.9569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 995.88309220
-Hartree energ DENC = -2967.24894220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56019276
PAW double counting = 5767.16006525 -5705.72277130
entropy T*S EENTRO = 0.02950075
eigenvalues EBANDS = -561.47242858
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17613992 eV
energy without entropy = -90.20564068 energy(sigma->0) = -90.18597351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.2652744E-02 (-0.4898296E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0441851 magnetization
Broyden mixing:
rms(total) = 0.33815E-02 rms(broyden)= 0.33798E-02
rms(prec ) = 0.55525E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7894
5.3092 2.6699 2.1897 1.5444 1.0224 1.0224 1.1328 1.1328 0.9513 0.9192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 995.88309220
-Hartree energ DENC = -2967.66471708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56461885
PAW double counting = 5767.13099823 -5705.69568773
entropy T*S EENTRO = 0.02989951
eigenvalues EBANDS = -561.06214785
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17879267 eV
energy without entropy = -90.20869217 energy(sigma->0) = -90.18875917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1606170E-02 (-0.4326132E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0456191 magnetization
Broyden mixing:
rms(total) = 0.30222E-02 rms(broyden)= 0.30200E-02
rms(prec ) = 0.43539E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8480
5.8919 2.8506 2.4789 1.7939 1.0073 1.0073 1.1428 1.1428 1.1177 0.9474
0.9474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 995.88309220
-Hartree energ DENC = -2967.55294127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54859352
PAW double counting = 5763.21914936 -5701.78045037
entropy T*S EENTRO = 0.03014582
eigenvalues EBANDS = -561.16313930
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18039884 eV
energy without entropy = -90.21054466 energy(sigma->0) = -90.19044745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.7375097E-03 (-0.8377906E-05)
number of electron 50.0000013 magnetization
augmentation part 2.0453051 magnetization
Broyden mixing:
rms(total) = 0.16728E-02 rms(broyden)= 0.16724E-02
rms(prec ) = 0.23196E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9512
6.6738 3.0132 2.4821 2.4821 1.5167 1.0329 1.0329 1.1311 1.1311 1.1023
0.9083 0.9083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 995.88309220
-Hartree energ DENC = -2967.67236010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55218304
PAW double counting = 5765.93924235 -5704.50194068
entropy T*S EENTRO = 0.03021106
eigenvalues EBANDS = -561.04671543
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18113635 eV
energy without entropy = -90.21134741 energy(sigma->0) = -90.19120670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.4745106E-03 (-0.1295641E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0449434 magnetization
Broyden mixing:
rms(total) = 0.11689E-02 rms(broyden)= 0.11672E-02
rms(prec ) = 0.15229E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9366
7.1045 3.7347 2.5742 2.2423 1.4997 1.0296 1.0296 1.0884 1.0884 0.9935
0.9935 0.9051 0.8919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 995.88309220
-Hartree energ DENC = -2967.64289487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54989359
PAW double counting = 5767.27972418 -5705.84250206
entropy T*S EENTRO = 0.03028834
eigenvalues EBANDS = -561.07436343
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18161086 eV
energy without entropy = -90.21189920 energy(sigma->0) = -90.19170697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.4566204E-04 (-0.5690438E-06)
number of electron 50.0000013 magnetization
augmentation part 2.0449844 magnetization
Broyden mixing:
rms(total) = 0.84262E-03 rms(broyden)= 0.84251E-03
rms(prec ) = 0.11239E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9290
7.4240 3.8582 2.5029 2.3340 1.4934 1.1852 1.1852 1.0435 1.0435 1.1037
1.1037 0.9339 0.9339 0.8606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 995.88309220
-Hartree energ DENC = -2967.63832984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54964912
PAW double counting = 5767.17197355 -5705.73465277
entropy T*S EENTRO = 0.03033366
eigenvalues EBANDS = -561.07887364
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18165652 eV
energy without entropy = -90.21199018 energy(sigma->0) = -90.19176774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 487
total energy-change (2. order) :-0.6301597E-04 (-0.2264186E-05)
number of electron 50.0000013 magnetization
augmentation part 2.0451307 magnetization
Broyden mixing:
rms(total) = 0.44717E-03 rms(broyden)= 0.44624E-03
rms(prec ) = 0.64530E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9389
7.6818 4.0638 2.5264 2.5264 1.5935 1.5935 1.0650 1.0650 0.9811 0.9811
1.1492 1.1492 0.9237 0.8922 0.8922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 995.88309220
-Hartree energ DENC = -2967.62002431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54885940
PAW double counting = 5766.49186767 -5705.05438889
entropy T*S EENTRO = 0.03040722
eigenvalues EBANDS = -561.09668402
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18171954 eV
energy without entropy = -90.21212676 energy(sigma->0) = -90.19185528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.5254868E-04 (-0.6477923E-06)
number of electron 50.0000013 magnetization
augmentation part 2.0450705 magnetization
Broyden mixing:
rms(total) = 0.32061E-03 rms(broyden)= 0.32046E-03
rms(prec ) = 0.44690E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9951
8.0497 4.6579 2.7069 2.6886 2.1158 1.6659 1.0617 1.0617 1.0151 1.0151
1.1266 1.1266 0.9289 0.9289 0.9046 0.8679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 995.88309220
-Hartree energ DENC = -2967.62313078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54942493
PAW double counting = 5766.65296219 -5705.21576478
entropy T*S EENTRO = 0.03044532
eigenvalues EBANDS = -561.09395237
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18177208 eV
energy without entropy = -90.21221741 energy(sigma->0) = -90.19192053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1574074E-04 (-0.3857244E-06)
number of electron 50.0000013 magnetization
augmentation part 2.0450426 magnetization
Broyden mixing:
rms(total) = 0.18466E-03 rms(broyden)= 0.18443E-03
rms(prec ) = 0.26954E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9504
8.0492 4.8570 2.8749 2.4964 2.0581 1.6169 1.0757 1.0757 1.0150 1.0150
1.1523 1.1523 1.0061 1.0061 0.9007 0.9026 0.9026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 995.88309220
-Hartree energ DENC = -2967.62064252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54936369
PAW double counting = 5766.65630155 -5705.21910006
entropy T*S EENTRO = 0.03047540
eigenvalues EBANDS = -561.09642929
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18178783 eV
energy without entropy = -90.21226323 energy(sigma->0) = -90.19194629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 517
total energy-change (2. order) :-0.3342003E-05 (-0.1640994E-06)
number of electron 50.0000013 magnetization
augmentation part 2.0450426 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 995.88309220
-Hartree energ DENC = -2967.61973783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54926003
PAW double counting = 5766.65613971 -5705.21890824
entropy T*S EENTRO = 0.03048726
eigenvalues EBANDS = -561.09727550
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18179117 eV
energy without entropy = -90.21227843 energy(sigma->0) = -90.19195359
--------------------------------------------------------------------------------------------------------
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 -79.6622 2 -79.5499 3 -79.7130 4 -79.7115 5 -93.1277
6 -93.0416 7 -92.9948 8 -92.5251 9 -39.7446 10 -39.7411
11 -39.6028 12 -39.6004 13 -39.5584 14 -39.5833 15 -39.3577
16 -39.2805 17 -39.4547 18 -43.9258
E-fermi : -5.7095 XC(G=0): -2.6281 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3091 2.00000
2 -23.9986 2.00000
3 -23.5964 2.00000
4 -23.2988 2.00000
5 -14.0851 2.00000
6 -13.3956 2.00000
7 -12.5647 2.00000
8 -11.4616 2.00000
9 -10.4194 2.00000
10 -10.0441 2.00000
11 -9.4633 2.00000
12 -9.3438 2.00000
13 -8.8405 2.00000
14 -8.6824 2.00000
15 -8.4423 2.00000
16 -8.1673 2.00000
17 -7.8364 2.00000
18 -7.3368 2.00000
19 -7.1771 2.00000
20 -7.0259 2.00000
21 -6.8238 2.00000
22 -6.2735 2.00049
23 -6.0889 2.02198
24 -6.0089 2.05560
25 -5.8488 1.91720
26 -0.0328 0.00000
27 0.1913 0.00000
28 0.4459 0.00000
29 0.6323 0.00000
30 0.8846 0.00000
31 1.2535 0.00000
32 1.3598 0.00000
33 1.4248 0.00000
34 1.5896 0.00000
35 1.7640 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3096 2.00000
2 -23.9991 2.00000
3 -23.5969 2.00000
4 -23.2993 2.00000
5 -14.0853 2.00000
6 -13.3959 2.00000
7 -12.5651 2.00000
8 -11.4622 2.00000
9 -10.4182 2.00000
10 -10.0451 2.00000
11 -9.4648 2.00000
12 -9.3448 2.00000
13 -8.8401 2.00000
14 -8.6819 2.00000
15 -8.4427 2.00000
16 -8.1679 2.00000
17 -7.8373 2.00000
18 -7.3376 2.00000
19 -7.1784 2.00000
20 -7.0284 2.00000
21 -6.8249 2.00000
22 -6.2744 2.00048
23 -6.0851 2.02326
24 -6.0088 2.05562
25 -5.8543 1.93588
26 0.0628 0.00000
27 0.2706 0.00000
28 0.4389 0.00000
29 0.6540 0.00000
30 0.7710 0.00000
31 1.0218 0.00000
32 1.3428 0.00000
33 1.3749 0.00000
34 1.6532 0.00000
35 1.8784 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3095 2.00000
2 -23.9990 2.00000
3 -23.5969 2.00000
4 -23.2993 2.00000
5 -14.0844 2.00000
6 -13.3959 2.00000
7 -12.5676 2.00000
8 -11.4622 2.00000
9 -10.4146 2.00000
10 -10.0445 2.00000
11 -9.4634 2.00000
12 -9.3514 2.00000
13 -8.8394 2.00000
14 -8.6839 2.00000
15 -8.4438 2.00000
16 -8.1687 2.00000
17 -7.8379 2.00000
18 -7.3360 2.00000
19 -7.1738 2.00000
20 -7.0247 2.00000
21 -6.8228 2.00000
22 -6.2755 2.00047
23 -6.0915 2.02116
24 -6.0086 2.05573
25 -5.8449 1.90312
26 -0.0596 0.00000
27 0.2440 0.00000
28 0.3964 0.00000
29 0.6410 0.00000
30 0.9708 0.00000
31 1.0630 0.00000
32 1.1728 0.00000
33 1.5346 0.00000
34 1.6324 0.00000
35 1.6583 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3097 2.00000
2 -23.9990 2.00000
3 -23.5970 2.00000
4 -23.2992 2.00000
5 -14.0854 2.00000
6 -13.3957 2.00000
7 -12.5651 2.00000
8 -11.4622 2.00000
9 -10.4192 2.00000
10 -10.0449 2.00000
11 -9.4642 2.00000
12 -9.3438 2.00000
13 -8.8409 2.00000
14 -8.6829 2.00000
15 -8.4425 2.00000
16 -8.1675 2.00000
17 -7.8387 2.00000
18 -7.3375 2.00000
19 -7.1782 2.00000
20 -7.0268 2.00000
21 -6.8232 2.00000
22 -6.2744 2.00048
23 -6.0899 2.02167
24 -6.0088 2.05563
25 -5.8507 1.92372
26 0.0444 0.00000
27 0.2519 0.00000
28 0.4418 0.00000
29 0.6271 0.00000
30 0.7719 0.00000
31 1.1799 0.00000
32 1.3243 0.00000
33 1.4232 0.00000
34 1.5826 0.00000
35 1.7111 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3096 2.00000
2 -23.9991 2.00000
3 -23.5968 2.00000
4 -23.2993 2.00000
5 -14.0844 2.00000
6 -13.3960 2.00000
7 -12.5675 2.00000
8 -11.4622 2.00000
9 -10.4131 2.00000
10 -10.0449 2.00000
11 -9.4645 2.00000
12 -9.3519 2.00000
13 -8.8385 2.00000
14 -8.6831 2.00000
15 -8.4436 2.00000
16 -8.1689 2.00000
17 -7.8382 2.00000
18 -7.3358 2.00000
19 -7.1741 2.00000
20 -7.0264 2.00000
21 -6.8235 2.00000
22 -6.2756 2.00047
23 -6.0872 2.02256
24 -6.0077 2.05612
25 -5.8499 1.92093
26 -0.0056 0.00000
27 0.3347 0.00000
28 0.4746 0.00000
29 0.5728 0.00000
30 0.8295 0.00000
31 1.1362 0.00000
32 1.2339 0.00000
33 1.3417 0.00000
34 1.4785 0.00000
35 1.6413 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3096 2.00000
2 -23.9990 2.00000
3 -23.5970 2.00000
4 -23.2993 2.00000
5 -14.0844 2.00000
6 -13.3958 2.00000
7 -12.5677 2.00000
8 -11.4623 2.00000
9 -10.4141 2.00000
10 -10.0448 2.00000
11 -9.4639 2.00000
12 -9.3509 2.00000
13 -8.8391 2.00000
14 -8.6841 2.00000
15 -8.4432 2.00000
16 -8.1683 2.00000
17 -7.8393 2.00000
18 -7.3360 2.00000
19 -7.1739 2.00000
20 -7.0248 2.00000
21 -6.8216 2.00000
22 -6.2758 2.00046
23 -6.0921 2.02096
24 -6.0078 2.05609
25 -5.8461 1.90729
26 -0.0050 0.00000
27 0.2754 0.00000
28 0.4034 0.00000
29 0.6779 0.00000
30 0.8874 0.00000
31 1.0437 0.00000
32 1.2708 0.00000
33 1.4529 0.00000
34 1.4887 0.00000
35 1.6735 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3095 2.00000
2 -23.9990 2.00000
3 -23.5968 2.00000
4 -23.2993 2.00000
5 -14.0854 2.00000
6 -13.3958 2.00000
7 -12.5651 2.00000
8 -11.4623 2.00000
9 -10.4177 2.00000
10 -10.0453 2.00000
11 -9.4653 2.00000
12 -9.3443 2.00000
13 -8.8400 2.00000
14 -8.6820 2.00000
15 -8.4424 2.00000
16 -8.1676 2.00000
17 -7.8389 2.00000
18 -7.3374 2.00000
19 -7.1784 2.00000
20 -7.0283 2.00000
21 -6.8239 2.00000
22 -6.2744 2.00048
23 -6.0854 2.02316
24 -6.0079 2.05605
25 -5.8557 1.94031
26 0.1000 0.00000
27 0.2901 0.00000
28 0.5365 0.00000
29 0.6331 0.00000
30 0.8651 0.00000
31 0.9872 0.00000
32 1.2102 0.00000
33 1.3460 0.00000
34 1.5721 0.00000
35 1.7628 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3091 2.00000
2 -23.9986 2.00000
3 -23.5964 2.00000
4 -23.2989 2.00000
5 -14.0842 2.00000
6 -13.3956 2.00000
7 -12.5673 2.00000
8 -11.4618 2.00000
9 -10.4124 2.00000
10 -10.0449 2.00000
11 -9.4647 2.00000
12 -9.3512 2.00000
13 -8.8380 2.00000
14 -8.6829 2.00000
15 -8.4427 2.00000
16 -8.1681 2.00000
17 -7.8392 2.00000
18 -7.3351 2.00000
19 -7.1736 2.00000
20 -7.0258 2.00000
21 -6.8219 2.00000
22 -6.2752 2.00047
23 -6.0871 2.02260
24 -6.0066 2.05661
25 -5.8505 1.92296
26 0.0370 0.00000
27 0.3326 0.00000
28 0.4758 0.00000
29 0.5978 0.00000
30 0.9418 0.00000
31 1.1461 0.00000
32 1.2269 0.00000
33 1.3728 0.00000
34 1.4371 0.00000
35 1.7317 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
13.673 -16.753 -0.050 -0.021 0.008 0.063 0.027 -0.011
-16.753 20.556 0.064 0.027 -0.011 -0.081 -0.034 0.013
-0.050 0.064 -10.251 0.013 -0.038 12.662 -0.017 0.051
-0.021 0.027 0.013 -10.248 0.060 -0.017 12.658 -0.081
0.008 -0.011 -0.038 0.060 -10.333 0.051 -0.081 12.773
0.063 -0.081 12.662 -0.017 0.051 -15.560 0.023 -0.068
0.027 -0.034 -0.017 12.658 -0.081 0.023 -15.555 0.109
-0.011 0.013 0.051 -0.081 12.773 -0.068 0.109 -15.709
total augmentation occupancy for first ion, spin component: 1
3.013 0.573 0.177 0.074 -0.029 0.072 0.030 -0.012
0.573 0.142 0.164 0.069 -0.027 0.033 0.014 -0.005
0.177 0.164 2.285 -0.025 0.074 0.291 -0.017 0.052
0.074 0.069 -0.025 2.289 -0.125 -0.017 0.288 -0.084
-0.029 -0.027 0.074 -0.125 2.448 0.052 -0.084 0.403
0.072 0.033 0.291 -0.017 0.052 0.042 -0.005 0.015
0.030 0.014 -0.017 0.288 -0.084 -0.005 0.042 -0.023
-0.012 -0.005 0.052 -0.084 0.403 0.015 -0.023 0.074
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -70.93185 1193.34974 -126.53690 -73.39906 -57.55553 -656.02297
Hartree 716.09929 1557.33960 694.18473 -54.48516 -39.24951 -470.01216
E(xc) -204.57290 -203.34228 -204.53082 -0.00716 -0.02283 -0.41446
Local -1239.81908 -3285.77329 -1163.98805 126.24940 97.17563 1112.98417
n-local 17.07093 16.35706 16.22109 -0.75758 -0.38218 0.14148
augment 8.09529 5.53855 8.18859 0.14073 -0.01272 0.48257
Kinetic 764.58141 705.32047 767.15159 3.07884 -0.69481 11.47567
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9438509 -3.6770920 -1.7767344 0.8200084 -0.7419578 -1.3657107
in kB -3.1143938 -5.8913534 -2.8466436 1.3137988 -1.1887479 -2.1881107
external PRESSURE = -3.9507969 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
-----------------------------------------------------------------------------------------------
-.425E+02 0.200E+03 0.637E+02 0.459E+02 -.220E+03 -.724E+02 -.340E+01 0.205E+02 0.869E+01 0.537E-03 -.565E-03 0.228E-03
-.510E+02 -.410E+02 0.141E+03 0.401E+02 0.377E+02 -.151E+03 0.111E+02 0.335E+01 0.105E+02 0.725E-03 -.182E-02 -.603E-04
0.325E+02 0.612E+02 -.152E+03 -.197E+02 -.634E+02 0.162E+03 -.129E+02 0.208E+01 -.922E+01 0.360E-03 -.137E-02 0.417E-03
0.651E+02 -.138E+03 0.295E+02 -.565E+02 0.119E+03 -.575E+02 -.858E+01 0.200E+02 0.279E+02 -.110E-03 -.206E-03 0.142E-02
0.120E+03 0.140E+03 -.121E+02 -.122E+03 -.143E+03 0.119E+02 0.217E+01 0.228E+01 0.294E+00 -.947E-04 -.605E-04 0.484E-03
-.170E+03 0.593E+02 0.333E+02 0.174E+03 -.605E+02 -.333E+02 -.355E+01 0.129E+01 -.146E+00 0.490E-03 -.305E-03 -.617E-04
0.102E+03 -.509E+02 -.157E+03 -.103E+03 0.530E+02 0.159E+03 0.147E+01 -.225E+01 -.185E+01 -.788E-04 -.127E-02 0.450E-03
-.459E+02 -.144E+03 0.551E+02 0.453E+02 0.149E+03 -.555E+02 0.766E+00 -.459E+01 0.424E+00 0.665E-03 -.806E-03 0.102E-03
0.104E+02 0.422E+02 -.289E+02 -.105E+02 -.448E+02 0.309E+02 0.343E-01 0.253E+01 -.195E+01 -.728E-07 0.448E-04 0.179E-04
0.456E+02 0.158E+02 0.268E+02 -.481E+02 -.157E+02 -.288E+02 0.249E+01 -.167E-01 0.198E+01 -.785E-04 -.642E-04 0.544E-04
-.335E+02 0.246E+02 0.363E+02 0.350E+02 -.261E+02 -.389E+02 -.149E+01 0.151E+01 0.241E+01 0.747E-04 -.885E-04 0.261E-04
-.451E+02 0.325E+01 -.288E+02 0.470E+02 -.282E+01 0.312E+02 -.199E+01 -.319E+00 -.238E+01 0.933E-04 -.157E-03 0.263E-04
0.498E+02 -.431E+01 -.177E+02 -.530E+02 0.414E+01 0.180E+02 0.314E+01 0.813E-01 -.250E+00 -.111E-03 -.208E-03 0.355E-04
-.905E+01 -.164E+02 -.482E+02 0.105E+02 0.172E+02 0.510E+02 -.143E+01 -.838E+00 -.271E+01 0.432E-04 -.140E-03 0.301E-04
0.257E+02 -.309E+02 0.259E+02 -.288E+02 0.320E+02 -.264E+02 0.300E+01 -.112E+01 0.205E+00 -.885E-05 0.895E-04 0.501E-05
-.225E+02 -.241E+02 0.341E+02 0.240E+02 0.250E+02 -.362E+02 -.144E+01 -.107E+01 0.241E+01 0.123E-03 0.115E-04 -.850E-04
-.298E+02 -.287E+02 -.241E+02 0.309E+02 0.296E+02 0.264E+02 -.114E+01 -.937E+00 -.259E+01 0.104E-03 0.217E-04 0.145E-03
0.111E+02 -.103E+03 -.915E+01 -.112E+02 0.110E+03 0.952E+01 0.489E-01 -.781E+01 -.320E+00 -.134E-04 0.518E-03 0.208E-03
-----------------------------------------------------------------------------------------------
0.118E+02 -.348E+02 -.335E+02 -.355E-14 -.128E-12 0.888E-14 -.118E+02 0.348E+02 0.334E+02 0.272E-02 -.637E-02 0.344E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68284 2.31287 4.79931 0.020670 -0.059592 -0.027797
5.31125 4.75199 3.86184 0.067426 0.000795 -0.018586
3.32958 3.74397 6.61205 -0.135685 -0.145189 0.131533
3.14457 6.20021 5.83961 -0.018994 1.136931 -0.090163
3.30707 2.39453 5.68253 -0.008807 0.075892 0.094110
5.91004 3.30714 4.34951 0.084361 0.130044 -0.070733
2.73317 5.19821 7.06736 -0.073482 -0.155969 0.255182
5.26409 6.40734 3.89933 0.236886 0.143218 -0.064423
3.28308 1.21528 6.57871 -0.030516 -0.118252 0.065982
2.13865 2.40377 4.76566 -0.078350 0.022925 -0.035926
6.60007 2.61970 3.23182 0.005937 0.048594 -0.135767
6.85852 3.47342 5.49211 -0.076500 0.103977 0.016633
1.25114 5.14943 7.19566 -0.036569 -0.088321 0.080085
3.39410 5.59490 8.33802 -0.029206 -0.016655 0.077335
3.89299 6.94326 3.78432 -0.040282 -0.012178 -0.275233
6.01322 6.93399 2.70175 0.118325 -0.142082 0.266311
5.85876 6.89089 5.20010 0.050584 -0.024081 -0.319743
3.12772 7.18428 5.91088 -0.055797 -0.900057 0.051201
-----------------------------------------------------------------------------------
total drift: 0.008338 -0.015968 -0.019588
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1817911677 eV
energy without entropy= -90.2122784279 energy(sigma->0) = -90.19195359
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.972 0.006 4.217
2 1.231 2.974 0.004 4.210
3 1.233 2.984 0.005 4.221
4 1.244 2.954 0.010 4.208
5 0.673 0.964 0.312 1.949
6 0.670 0.959 0.309 1.939
7 0.674 0.972 0.310 1.956
8 0.685 0.965 0.201 1.850
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.154 0.001 0.000 0.154
16 0.150 0.001 0.000 0.150
17 0.149 0.001 0.000 0.149
18 0.148 0.005 0.000 0.154
--------------------------------------------------
tot 9.17 15.76 1.16 26.08
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.199
User time (sec): 161.451
System time (sec): 0.748
Elapsed time (sec): 162.367
Maximum memory used (kb): 894504.
Average memory used (kb): N/A
Minor page faults: 177560
Major page faults: 0
Voluntary context switches: 2432