iterations/neb0_image03_iter64_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 23:27:50
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 0.232 0.480- 5 1.64 6 1.65
2 0.531 0.476 0.387- 6 1.64 8 1.65
3 0.329 0.371 0.666- 7 1.64 5 1.65
4 0.316 0.619 0.584- 18 0.97 7 1.65
5 0.331 0.238 0.569- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.591 0.332 0.434- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.272 0.518 0.708- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.528 0.641 0.389- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.328 0.120 0.660- 5 1.49
10 0.213 0.240 0.478- 5 1.49
11 0.658 0.267 0.319- 6 1.48
12 0.683 0.352 0.549- 6 1.49
13 0.124 0.515 0.721- 7 1.49
14 0.338 0.561 0.835- 7 1.49
15 0.390 0.694 0.372- 8 1.49
16 0.608 0.690 0.274- 8 1.49
17 0.592 0.692 0.515- 8 1.50
18 0.310 0.715 0.591- 4 0.97
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)
0.468394330 0.231636470 0.480231180
0.530610820 0.476114900 0.386998030
0.329275750 0.370989320 0.665963910
0.315534230 0.618687420 0.584326510
0.330558550 0.237833370 0.569362540
0.590813130 0.331523120 0.434182980
0.272471880 0.518436300 0.708140080
0.527992900 0.640793710 0.389438640
0.328147840 0.119767270 0.659808420
0.212785470 0.240139310 0.477523940
0.658118670 0.267412080 0.318749020
0.683210560 0.352218590 0.549037610
0.123836480 0.514721430 0.720564160
0.338235600 0.560961160 0.835025700
0.390410800 0.694302540 0.372315520
0.607770700 0.689743810 0.274074760
0.592411550 0.691914210 0.514664130
0.309506860 0.715322940 0.590650870
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)
0.46839433 0.23163647 0.48023118
0.53061082 0.47611490 0.38699803
0.32927575 0.37098932 0.66596391
0.31553423 0.61868742 0.58432651
0.33055855 0.23783337 0.56936254
0.59081313 0.33152312 0.43418298
0.27247188 0.51843630 0.70814008
0.52799290 0.64079371 0.38943864
0.32814784 0.11976727 0.65980842
0.21278547 0.24013931 0.47752394
0.65811867 0.26741208 0.31874902
0.68321056 0.35221859 0.54903761
0.12383648 0.51472143 0.72056416
0.33823560 0.56096116 0.83502570
0.39041080 0.69430254 0.37231552
0.60777070 0.68974381 0.27407476
0.59241155 0.69191421 0.51466413
0.30950686 0.71532294 0.59065087
position of ions in cartesian coordinates (Angst):
4.68394330 2.31636470 4.80231180
5.30610820 4.76114900 3.86998030
3.29275750 3.70989320 6.65963910
3.15534230 6.18687420 5.84326510
3.30558550 2.37833370 5.69362540
5.90813130 3.31523120 4.34182980
2.72471880 5.18436300 7.08140080
5.27992900 6.40793710 3.89438640
3.28147840 1.19767270 6.59808420
2.12785470 2.40139310 4.77523940
6.58118670 2.67412080 3.18749020
6.83210560 3.52218590 5.49037610
1.23836480 5.14721430 7.20564160
3.38235600 5.60961160 8.35025700
3.90410800 6.94302540 3.72315520
6.07770700 6.89743810 2.74074760
5.92411550 6.91914210 5.14664130
3.09506860 7.15322940 5.90650870
--------------------------------------------------------------------------------------------------------
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 1344
Maximum index for augmentation-charges 4057 (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) : 0.3679216E+03 (-0.1432209E+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 = 983.44996289
-Hartree energ DENC = -2776.78177150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04864246
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00761915
eigenvalues EBANDS = -271.51240130
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.92163139 eV
energy without entropy = 367.92925054 energy(sigma->0) = 367.92417111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3640136E+03 (-0.3507468E+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 = 983.44996289
-Hartree energ DENC = -2776.78177150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04864246
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144975
eigenvalues EBANDS = -635.53509909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.90800250 eV
energy without entropy = 3.90655275 energy(sigma->0) = 3.90751925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9938789E+02 (-0.9905994E+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 = 983.44996289
-Hartree energ DENC = -2776.78177150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04864246
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02329517
eigenvalues EBANDS = -734.94483173
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.47988472 eV
energy without entropy = -95.50317989 energy(sigma->0) = -95.48764978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4620366E+01 (-0.4609901E+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 = 983.44996289
-Hartree energ DENC = -2776.78177150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04864246
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03131672
eigenvalues EBANDS = -739.57321975
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.10025119 eV
energy without entropy = -100.13156792 energy(sigma->0) = -100.11069010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8904005E-01 (-0.8900245E-01)
number of electron 50.0000068 magnetization
augmentation part 2.6742054 magnetization
Broyden mixing:
rms(total) = 0.22252E+01 rms(broyden)= 0.22241E+01
rms(prec ) = 0.27359E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.44996289
-Hartree energ DENC = -2776.78177150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04864246
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03072791
eigenvalues EBANDS = -739.66167099
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18929125 eV
energy without entropy = -100.22001915 energy(sigma->0) = -100.19953388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8600215E+01 (-0.3071127E+01)
number of electron 50.0000059 magnetization
augmentation part 2.1171059 magnetization
Broyden mixing:
rms(total) = 0.11646E+01 rms(broyden)= 0.11642E+01
rms(prec ) = 0.13013E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1778
1.1778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.44996289
-Hartree energ DENC = -2879.96553995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.74207752
PAW double counting = 3108.51249850 -3046.93217923
entropy T*S EENTRO = 0.02692291
eigenvalues EBANDS = -633.05796989
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.58907605 eV
energy without entropy = -91.61599896 energy(sigma->0) = -91.59805036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8488104E+00 (-0.1846536E+00)
number of electron 50.0000059 magnetization
augmentation part 2.0276875 magnetization
Broyden mixing:
rms(total) = 0.48268E+00 rms(broyden)= 0.48261E+00
rms(prec ) = 0.59239E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2701
1.1445 1.3956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.44996289
-Hartree energ DENC = -2907.15044523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.86257502
PAW double counting = 4743.35847256 -4681.90452160
entropy T*S EENTRO = 0.02643072
eigenvalues EBANDS = -607.01789119
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74026563 eV
energy without entropy = -90.76669635 energy(sigma->0) = -90.74907587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4040571E+00 (-0.5693942E-01)
number of electron 50.0000059 magnetization
augmentation part 2.0507524 magnetization
Broyden mixing:
rms(total) = 0.16559E+00 rms(broyden)= 0.16558E+00
rms(prec ) = 0.23130E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4679
2.1958 1.1039 1.1039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.44996289
-Hartree energ DENC = -2922.56100792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.10380589
PAW double counting = 5460.98249216 -5399.53194896
entropy T*S EENTRO = 0.02623629
eigenvalues EBANDS = -592.44090002
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33620848 eV
energy without entropy = -90.36244477 energy(sigma->0) = -90.34495391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.9515015E-01 (-0.1413926E-01)
number of electron 50.0000058 magnetization
augmentation part 2.0543908 magnetization
Broyden mixing:
rms(total) = 0.43951E-01 rms(broyden)= 0.43926E-01
rms(prec ) = 0.91148E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4897
2.3427 1.1178 1.1178 1.3805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.44996289
-Hartree energ DENC = -2938.90065893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.12791740
PAW double counting = 5762.24175507 -5700.84541279
entropy T*S EENTRO = 0.02614354
eigenvalues EBANDS = -576.97591671
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24105834 eV
energy without entropy = -90.26720188 energy(sigma->0) = -90.24977285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7947977E-02 (-0.4684414E-02)
number of electron 50.0000058 magnetization
augmentation part 2.0436564 magnetization
Broyden mixing:
rms(total) = 0.33361E-01 rms(broyden)= 0.33344E-01
rms(prec ) = 0.59039E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5264
2.2437 2.2437 0.9034 1.1206 1.1206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.44996289
-Hartree energ DENC = -2947.71072843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48868691
PAW double counting = 5794.47889232 -5733.09622455
entropy T*S EENTRO = 0.02592334
eigenvalues EBANDS = -568.50477403
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23311036 eV
energy without entropy = -90.25903370 energy(sigma->0) = -90.24175147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3347715E-02 (-0.6792737E-03)
number of electron 50.0000058 magnetization
augmentation part 2.0465256 magnetization
Broyden mixing:
rms(total) = 0.12068E-01 rms(broyden)= 0.12066E-01
rms(prec ) = 0.33667E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5544
2.7041 2.2130 1.0419 1.0419 1.1627 1.1627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.44996289
-Hartree energ DENC = -2949.38212993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45888281
PAW double counting = 5744.10512360 -5682.68759127
entropy T*S EENTRO = 0.02686937
eigenvalues EBANDS = -566.84272675
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23645807 eV
energy without entropy = -90.26332744 energy(sigma->0) = -90.24541453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.2898645E-02 (-0.5519643E-03)
number of electron 50.0000058 magnetization
augmentation part 2.0492180 magnetization
Broyden mixing:
rms(total) = 0.12543E-01 rms(broyden)= 0.12537E-01
rms(prec ) = 0.24028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5596
2.7183 2.7183 0.9641 1.1786 1.1786 1.0796 1.0796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.44996289
-Hartree energ DENC = -2952.16134774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53359864
PAW double counting = 5740.16077788 -5678.73054667
entropy T*S EENTRO = 0.02705894
eigenvalues EBANDS = -564.15401185
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23935672 eV
energy without entropy = -90.26641566 energy(sigma->0) = -90.24837637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.4151738E-02 (-0.2151193E-03)
number of electron 50.0000058 magnetization
augmentation part 2.0475365 magnetization
Broyden mixing:
rms(total) = 0.91381E-02 rms(broyden)= 0.91338E-02
rms(prec ) = 0.15863E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6777
3.6553 2.5442 2.1157 0.9120 1.0731 1.0731 1.0240 1.0240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.44996289
-Hartree energ DENC = -2953.42591582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52908700
PAW double counting = 5724.71995435 -5663.28559410
entropy T*S EENTRO = 0.02647546
eigenvalues EBANDS = -562.89262942
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24350846 eV
energy without entropy = -90.26998391 energy(sigma->0) = -90.25233361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2783029E-02 (-0.1004444E-03)
number of electron 50.0000058 magnetization
augmentation part 2.0470319 magnetization
Broyden mixing:
rms(total) = 0.64847E-02 rms(broyden)= 0.64837E-02
rms(prec ) = 0.10123E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7142
4.4549 2.5754 2.2659 1.1607 1.1607 1.0211 0.9305 0.9295 0.9295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.44996289
-Hartree energ DENC = -2954.70583300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56381755
PAW double counting = 5735.06481500 -5673.62974212
entropy T*S EENTRO = 0.02656749
eigenvalues EBANDS = -561.65103049
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24629149 eV
energy without entropy = -90.27285897 energy(sigma->0) = -90.25514732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2379503E-02 (-0.6513976E-04)
number of electron 50.0000058 magnetization
augmentation part 2.0469960 magnetization
Broyden mixing:
rms(total) = 0.28491E-02 rms(broyden)= 0.28455E-02
rms(prec ) = 0.52660E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7783
5.1875 2.6097 2.2197 1.4837 1.1758 1.1758 0.9391 1.0073 0.9923 0.9923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.44996289
-Hartree energ DENC = -2955.08143476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56783396
PAW double counting = 5734.42104249 -5672.98752865
entropy T*S EENTRO = 0.02680171
eigenvalues EBANDS = -561.28049984
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24867099 eV
energy without entropy = -90.27547271 energy(sigma->0) = -90.25760490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1846890E-02 (-0.3104740E-04)
number of electron 50.0000058 magnetization
augmentation part 2.0480557 magnetization
Broyden mixing:
rms(total) = 0.24791E-02 rms(broyden)= 0.24775E-02
rms(prec ) = 0.37300E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8624
5.8450 2.9172 2.6200 1.6457 1.1709 1.1709 1.2414 0.9207 1.0030 0.9756
0.9756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.44996289
-Hartree energ DENC = -2955.04594790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55520179
PAW double counting = 5733.62272887 -5672.18684836
entropy T*S EENTRO = 0.02688808
eigenvalues EBANDS = -561.30765444
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25051788 eV
energy without entropy = -90.27740596 energy(sigma->0) = -90.25948057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.7673049E-03 (-0.7496628E-05)
number of electron 50.0000058 magnetization
augmentation part 2.0477551 magnetization
Broyden mixing:
rms(total) = 0.19693E-02 rms(broyden)= 0.19691E-02
rms(prec ) = 0.26301E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9082
6.5263 3.0684 2.3001 2.3001 0.9979 0.9979 1.1875 1.1875 1.3369 1.2056
0.8952 0.8952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.44996289
-Hartree energ DENC = -2955.19439892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55965138
PAW double counting = 5736.25954956 -5674.82545332
entropy T*S EENTRO = 0.02689155
eigenvalues EBANDS = -561.16263952
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25128518 eV
energy without entropy = -90.27817674 energy(sigma->0) = -90.26024904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3895262E-03 (-0.8069885E-05)
number of electron 50.0000058 magnetization
augmentation part 2.0475068 magnetization
Broyden mixing:
rms(total) = 0.74525E-03 rms(broyden)= 0.74399E-03
rms(prec ) = 0.10915E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9051
6.9258 3.6401 2.5051 2.2702 1.0081 1.0081 1.2033 1.2033 1.0609 1.0609
1.0519 0.9145 0.9145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.44996289
-Hartree energ DENC = -2955.13889498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55581233
PAW double counting = 5736.13815898 -5674.70408606
entropy T*S EENTRO = 0.02682919
eigenvalues EBANDS = -561.21460825
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25167471 eV
energy without entropy = -90.27850390 energy(sigma->0) = -90.26061777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.9406545E-04 (-0.1184105E-05)
number of electron 50.0000058 magnetization
augmentation part 2.0476231 magnetization
Broyden mixing:
rms(total) = 0.47121E-03 rms(broyden)= 0.47090E-03
rms(prec ) = 0.68327E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9234
7.2867 3.7501 2.4225 2.4225 1.4530 1.2793 1.2793 1.0005 1.0005 1.0989
1.0989 0.9424 0.9462 0.9462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.44996289
-Hartree energ DENC = -2955.10131721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55370519
PAW double counting = 5735.89103650 -5674.45650459
entropy T*S EENTRO = 0.02683895
eigenvalues EBANDS = -561.25064170
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25176878 eV
energy without entropy = -90.27860772 energy(sigma->0) = -90.26071509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.8750291E-04 (-0.1248116E-05)
number of electron 50.0000058 magnetization
augmentation part 2.0476793 magnetization
Broyden mixing:
rms(total) = 0.43442E-03 rms(broyden)= 0.43419E-03
rms(prec ) = 0.58125E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9818
7.6451 4.4125 2.5982 2.5982 1.8275 1.4015 1.0776 1.0776 0.9680 0.9680
1.1695 1.1695 0.9817 0.9161 0.9161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.44996289
-Hartree energ DENC = -2955.09406980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55374572
PAW double counting = 5735.93962939 -5674.50495011
entropy T*S EENTRO = 0.02684774
eigenvalues EBANDS = -561.25817332
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25185628 eV
energy without entropy = -90.27870402 energy(sigma->0) = -90.26080553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.4305119E-04 (-0.5417047E-06)
number of electron 50.0000058 magnetization
augmentation part 2.0476284 magnetization
Broyden mixing:
rms(total) = 0.25790E-03 rms(broyden)= 0.25785E-03
rms(prec ) = 0.33914E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9790
7.8031 4.6056 2.7710 2.4510 1.9784 1.6855 1.2162 1.2162 0.9899 0.9899
1.1400 1.1400 0.9625 0.9625 0.8852 0.8668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.44996289
-Hartree energ DENC = -2955.10191935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55438765
PAW double counting = 5735.93790599 -5674.50346574
entropy T*S EENTRO = 0.02685003
eigenvalues EBANDS = -561.25077199
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25189933 eV
energy without entropy = -90.27874936 energy(sigma->0) = -90.26084934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1207292E-04 (-0.3647637E-06)
number of electron 50.0000058 magnetization
augmentation part 2.0475655 magnetization
Broyden mixing:
rms(total) = 0.18103E-03 rms(broyden)= 0.18076E-03
rms(prec ) = 0.23466E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9396
7.7798 4.7188 2.7868 2.5860 2.0675 1.6713 1.1603 1.1603 0.9912 0.9912
1.1598 1.1598 0.9871 0.9871 0.9425 0.9119 0.9119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.44996289
-Hartree energ DENC = -2955.11031803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55482748
PAW double counting = 5735.87731676 -5674.44298358
entropy T*S EENTRO = 0.02684741
eigenvalues EBANDS = -561.24271554
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25191140 eV
energy without entropy = -90.27875882 energy(sigma->0) = -90.26086054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.4416772E-05 (-0.1006802E-06)
number of electron 50.0000058 magnetization
augmentation part 2.0475655 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.44996289
-Hartree energ DENC = -2955.10369796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55442354
PAW double counting = 5735.69413998 -5674.25965183
entropy T*S EENTRO = 0.02685024
eigenvalues EBANDS = -561.24909388
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25191582 eV
energy without entropy = -90.27876606 energy(sigma->0) = -90.26086590
--------------------------------------------------------------------------------------------------------
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 -79.6793 2 -79.5371 3 -79.7030 4 -79.7013 5 -93.1735
6 -93.0487 7 -93.0191 8 -92.4939 9 -39.7244 10 -39.7050
11 -39.6505 12 -39.6292 13 -39.5239 14 -39.5524 15 -39.4350
16 -39.2927 17 -39.4890 18 -44.0965
E-fermi : -5.7007 XC(G=0): -2.6344 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2994 2.00000
2 -24.0041 2.00000
3 -23.6108 2.00000
4 -23.3104 2.00000
5 -14.0787 2.00000
6 -13.4134 2.00000
7 -12.5620 2.00000
8 -11.4907 2.00000
9 -10.4230 2.00000
10 -10.0204 2.00000
11 -9.4397 2.00000
12 -9.3125 2.00000
13 -8.8778 2.00000
14 -8.6829 2.00000
15 -8.4203 2.00000
16 -8.1888 2.00000
17 -7.8321 2.00000
18 -7.3367 2.00000
19 -7.1831 2.00000
20 -7.0294 2.00000
21 -6.8435 2.00000
22 -6.2686 2.00045
23 -6.1386 2.00827
24 -5.9997 2.05573
25 -5.8437 1.93001
26 -0.0092 0.00000
27 0.2010 0.00000
28 0.4521 0.00000
29 0.6303 0.00000
30 0.8852 0.00000
31 1.2695 0.00000
32 1.3495 0.00000
33 1.4415 0.00000
34 1.5898 0.00000
35 1.7258 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2999 2.00000
2 -24.0047 2.00000
3 -23.6113 2.00000
4 -23.3109 2.00000
5 -14.0789 2.00000
6 -13.4137 2.00000
7 -12.5624 2.00000
8 -11.4913 2.00000
9 -10.4219 2.00000
10 -10.0213 2.00000
11 -9.4415 2.00000
12 -9.3131 2.00000
13 -8.8774 2.00000
14 -8.6827 2.00000
15 -8.4207 2.00000
16 -8.1895 2.00000
17 -7.8329 2.00000
18 -7.3375 2.00000
19 -7.1844 2.00000
20 -7.0318 2.00000
21 -6.8446 2.00000
22 -6.2691 2.00044
23 -6.1370 2.00852
24 -5.9978 2.05658
25 -5.8492 1.94773
26 0.1060 0.00000
27 0.2796 0.00000
28 0.4276 0.00000
29 0.6529 0.00000
30 0.7835 0.00000
31 0.9981 0.00000
32 1.3201 0.00000
33 1.4199 0.00000
34 1.6193 0.00000
35 1.8354 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2999 2.00000
2 -24.0046 2.00000
3 -23.6113 2.00000
4 -23.3110 2.00000
5 -14.0780 2.00000
6 -13.4136 2.00000
7 -12.5649 2.00000
8 -11.4913 2.00000
9 -10.4185 2.00000
10 -10.0206 2.00000
11 -9.4396 2.00000
12 -9.3202 2.00000
13 -8.8769 2.00000
14 -8.6841 2.00000
15 -8.4216 2.00000
16 -8.1904 2.00000
17 -7.8335 2.00000
18 -7.3356 2.00000
19 -7.1799 2.00000
20 -7.0290 2.00000
21 -6.8425 2.00000
22 -6.2686 2.00044
23 -6.1422 2.00772
24 -5.9998 2.05571
25 -5.8404 1.91867
26 -0.0168 0.00000
27 0.2445 0.00000
28 0.4197 0.00000
29 0.6177 0.00000
30 0.9813 0.00000
31 1.0437 0.00000
32 1.1826 0.00000
33 1.5481 0.00000
34 1.6241 0.00000
35 1.6717 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3000 2.00000
2 -24.0045 2.00000
3 -23.6114 2.00000
4 -23.3108 2.00000
5 -14.0790 2.00000
6 -13.4135 2.00000
7 -12.5625 2.00000
8 -11.4912 2.00000
9 -10.4228 2.00000
10 -10.0211 2.00000
11 -9.4407 2.00000
12 -9.3124 2.00000
13 -8.8781 2.00000
14 -8.6835 2.00000
15 -8.4204 2.00000
16 -8.1892 2.00000
17 -7.8343 2.00000
18 -7.3374 2.00000
19 -7.1841 2.00000
20 -7.0303 2.00000
21 -6.8430 2.00000
22 -6.2696 2.00043
23 -6.1392 2.00818
24 -5.9998 2.05568
25 -5.8457 1.93653
26 0.0805 0.00000
27 0.2507 0.00000
28 0.4577 0.00000
29 0.6125 0.00000
30 0.7596 0.00000
31 1.1759 0.00000
32 1.3182 0.00000
33 1.4628 0.00000
34 1.6081 0.00000
35 1.6565 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2999 2.00000
2 -24.0047 2.00000
3 -23.6112 2.00000
4 -23.3109 2.00000
5 -14.0780 2.00000
6 -13.4136 2.00000
7 -12.5648 2.00000
8 -11.4913 2.00000
9 -10.4171 2.00000
10 -10.0210 2.00000
11 -9.4410 2.00000
12 -9.3203 2.00000
13 -8.8760 2.00000
14 -8.6835 2.00000
15 -8.4214 2.00000
16 -8.1907 2.00000
17 -7.8337 2.00000
18 -7.3354 2.00000
19 -7.1802 2.00000
20 -7.0306 2.00000
21 -6.8431 2.00000
22 -6.2686 2.00045
23 -6.1401 2.00803
24 -5.9971 2.05688
25 -5.8453 1.93534
26 0.0490 0.00000
27 0.3422 0.00000
28 0.4854 0.00000
29 0.5581 0.00000
30 0.8249 0.00000
31 1.1383 0.00000
32 1.2016 0.00000
33 1.3666 0.00000
34 1.4601 0.00000
35 1.6180 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2999 2.00000
2 -24.0045 2.00000
3 -23.6114 2.00000
4 -23.3109 2.00000
5 -14.0780 2.00000
6 -13.4135 2.00000
7 -12.5650 2.00000
8 -11.4914 2.00000
9 -10.4180 2.00000
10 -10.0209 2.00000
11 -9.4402 2.00000
12 -9.3197 2.00000
13 -8.8766 2.00000
14 -8.6843 2.00000
15 -8.4209 2.00000
16 -8.1902 2.00000
17 -7.8347 2.00000
18 -7.3356 2.00000
19 -7.1799 2.00000
20 -7.0292 2.00000
21 -6.8414 2.00000
22 -6.2691 2.00044
23 -6.1425 2.00768
24 -5.9991 2.05599
25 -5.8415 1.92269
26 0.0397 0.00000
27 0.2946 0.00000
28 0.4019 0.00000
29 0.6512 0.00000
30 0.8850 0.00000
31 1.0498 0.00000
32 1.2782 0.00000
33 1.4362 0.00000
34 1.5287 0.00000
35 1.6573 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2998 2.00000
2 -24.0046 2.00000
3 -23.6112 2.00000
4 -23.3110 2.00000
5 -14.0790 2.00000
6 -13.4136 2.00000
7 -12.5625 2.00000
8 -11.4913 2.00000
9 -10.4214 2.00000
10 -10.0215 2.00000
11 -9.4420 2.00000
12 -9.3127 2.00000
13 -8.8771 2.00000
14 -8.6827 2.00000
15 -8.4203 2.00000
16 -8.1894 2.00000
17 -7.8344 2.00000
18 -7.3374 2.00000
19 -7.1843 2.00000
20 -7.0318 2.00000
21 -6.8436 2.00000
22 -6.2692 2.00044
23 -6.1369 2.00853
24 -5.9970 2.05695
25 -5.8506 1.95204
26 0.1451 0.00000
27 0.2933 0.00000
28 0.5259 0.00000
29 0.6461 0.00000
30 0.8516 0.00000
31 0.9815 0.00000
32 1.2152 0.00000
33 1.3462 0.00000
34 1.5424 0.00000
35 1.7839 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2994 2.00000
2 -24.0042 2.00000
3 -23.6109 2.00000
4 -23.3106 2.00000
5 -14.0778 2.00000
6 -13.4133 2.00000
7 -12.5646 2.00000
8 -11.4909 2.00000
9 -10.4164 2.00000
10 -10.0210 2.00000
11 -9.4412 2.00000
12 -9.3197 2.00000
13 -8.8753 2.00000
14 -8.6832 2.00000
15 -8.4204 2.00000
16 -8.1901 2.00000
17 -7.8346 2.00000
18 -7.3348 2.00000
19 -7.1797 2.00000
20 -7.0300 2.00000
21 -6.8416 2.00000
22 -6.2682 2.00045
23 -6.1396 2.00811
24 -5.9960 2.05735
25 -5.8460 1.93755
26 0.0932 0.00000
27 0.3480 0.00000
28 0.4753 0.00000
29 0.5791 0.00000
30 0.9274 0.00000
31 1.1494 0.00000
32 1.2255 0.00000
33 1.3763 0.00000
34 1.4213 0.00000
35 1.7213 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
13.676 -16.757 -0.049 -0.021 0.008 0.062 0.026 -0.010
-16.757 20.562 0.063 0.027 -0.010 -0.079 -0.034 0.013
-0.049 0.063 -10.255 0.013 -0.038 12.668 -0.018 0.051
-0.021 0.027 0.013 -10.252 0.061 -0.018 12.665 -0.082
0.008 -0.010 -0.038 0.061 -10.336 0.051 -0.082 12.777
0.062 -0.079 12.668 -0.018 0.051 -15.569 0.024 -0.069
0.026 -0.034 -0.018 12.665 -0.082 0.024 -15.564 0.110
-0.010 0.013 0.051 -0.082 12.777 -0.069 0.110 -15.716
total augmentation occupancy for first ion, spin component: 1
3.005 0.569 0.173 0.072 -0.028 0.070 0.029 -0.011
0.569 0.140 0.160 0.068 -0.026 0.032 0.014 -0.005
0.173 0.160 2.281 -0.028 0.076 0.290 -0.018 0.053
0.072 0.068 -0.028 2.287 -0.121 -0.018 0.287 -0.084
-0.028 -0.026 0.076 -0.121 2.439 0.053 -0.085 0.400
0.070 0.032 0.290 -0.018 0.053 0.041 -0.005 0.015
0.029 0.014 -0.018 0.287 -0.085 -0.005 0.042 -0.023
-0.011 -0.005 0.053 -0.084 0.400 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 -76.49074 1181.82929 -121.89070 -66.51633 -62.80661 -654.87167
Hartree 712.48230 1544.28934 698.33041 -47.93815 -43.18309 -469.32791
E(xc) -204.56645 -203.34799 -204.54419 -0.02600 -0.03631 -0.41439
Local -1230.78560 -3260.30083 -1173.09409 111.64953 105.99411 1110.84784
n-local 16.72580 16.01106 16.10451 -0.40115 -0.15390 0.19337
augment 8.14993 5.52813 8.20660 0.18152 -0.01309 0.51546
Kinetic 764.16893 705.62405 767.26867 3.48528 -0.43397 11.98583
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7827822 -2.8338938 -2.0857223 0.4346941 -0.6328614 -1.0714682
in kB -4.4585106 -4.5404004 -3.3416969 0.6964570 -1.0139562 -1.7166821
external PRESSURE = -4.1135360 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 0.197E+03 0.626E+02 0.458E+02 -.217E+03 -.712E+02 -.335E+01 0.201E+02 0.862E+01 0.318E-03 -.590E-03 -.156E-03
-.474E+02 -.400E+02 0.137E+03 0.361E+02 0.363E+02 -.147E+03 0.112E+02 0.356E+01 0.101E+02 0.342E-03 -.678E-04 -.113E-03
0.354E+02 0.640E+02 -.154E+03 -.240E+02 -.677E+02 0.165E+03 -.113E+02 0.355E+01 -.107E+02 0.227E-03 -.292E-03 0.118E-03
0.599E+02 -.133E+03 0.291E+02 -.495E+02 0.113E+03 -.561E+02 -.104E+02 0.207E+02 0.271E+02 0.242E-03 0.206E-03 -.395E-04
0.115E+03 0.140E+03 -.966E+01 -.118E+03 -.142E+03 0.966E+01 0.245E+01 0.235E+01 0.146E+00 0.177E-03 0.189E-03 0.222E-03
-.169E+03 0.623E+02 0.340E+02 0.173E+03 -.626E+02 -.340E+02 -.363E+01 0.469E+00 -.101E+00 0.146E-03 -.465E-03 0.281E-04
0.996E+02 -.539E+02 -.153E+03 -.101E+03 0.558E+02 0.156E+03 0.171E+01 -.189E+01 -.221E+01 0.161E-03 -.557E-03 0.375E-04
-.426E+02 -.145E+03 0.531E+02 0.434E+02 0.150E+03 -.542E+02 -.705E+00 -.423E+01 0.104E+01 0.131E-03 0.333E-03 -.638E-04
0.100E+02 0.421E+02 -.286E+02 -.100E+02 -.446E+02 0.304E+02 0.437E-01 0.249E+01 -.196E+01 0.912E-05 -.295E-04 -.127E-04
0.452E+02 0.155E+02 0.268E+02 -.476E+02 -.154E+02 -.287E+02 0.247E+01 -.532E-01 0.194E+01 -.226E-04 -.321E-04 0.644E-05
-.329E+02 0.239E+02 0.373E+02 0.344E+02 -.253E+02 -.398E+02 -.145E+01 0.138E+01 0.252E+01 0.367E-04 -.864E-04 -.888E-05
-.450E+02 0.244E+01 -.294E+02 0.470E+02 -.201E+01 0.318E+02 -.195E+01 -.444E+00 -.244E+01 0.477E-04 -.521E-04 0.430E-05
0.496E+02 -.478E+01 -.173E+02 -.527E+02 0.467E+01 0.176E+02 0.313E+01 0.677E-01 -.243E+00 -.451E-04 -.400E-04 0.206E-04
-.895E+01 -.170E+02 -.477E+02 0.103E+02 0.179E+02 0.504E+02 -.141E+01 -.898E+00 -.268E+01 0.251E-04 -.305E-05 0.310E-04
0.260E+02 -.304E+02 0.262E+02 -.288E+02 0.314E+02 -.266E+02 0.294E+01 -.108E+01 0.342E+00 0.492E-04 0.697E-04 -.514E-05
-.242E+02 -.241E+02 0.339E+02 0.260E+02 0.251E+02 -.365E+02 -.165E+01 -.104E+01 0.242E+01 0.258E-04 0.689E-04 -.149E-04
-.300E+02 -.289E+02 -.234E+02 0.313E+02 0.300E+02 0.259E+02 -.132E+01 -.103E+01 -.254E+01 0.419E-06 0.568E-04 -.156E-04
0.149E+02 -.105E+03 -.816E+01 -.154E+02 0.113E+03 0.856E+01 0.424E+00 -.828E+01 -.294E+00 0.292E-04 0.202E-03 0.189E-04
-----------------------------------------------------------------------------------------------
0.128E+02 -.358E+02 -.311E+02 0.107E-13 0.426E-13 0.817E-13 -.128E+02 0.358E+02 0.311E+02 0.190E-02 -.109E-02 0.572E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68394 2.31636 4.80231 -0.055337 -0.013744 0.051973
5.30611 4.76115 3.86998 -0.047184 -0.085085 -0.021903
3.29276 3.70989 6.65964 -0.006115 -0.149468 -0.026633
3.15534 6.18687 5.84327 -0.032621 0.097154 0.017475
3.30559 2.37833 5.69363 -0.065258 0.126022 0.142225
5.90813 3.31523 4.34183 -0.084234 0.179268 -0.047970
2.72472 5.18436 7.08140 -0.063076 0.059534 0.118472
5.27993 6.40794 3.89439 0.088274 0.175044 -0.066651
3.28148 1.19767 6.59808 0.005715 -0.063540 -0.067415
2.12785 2.40139 4.77524 0.060275 -0.010897 0.035911
6.58119 2.67412 3.18749 0.040763 -0.054304 -0.031188
6.83211 3.52219 5.49038 0.050914 -0.017752 0.035810
1.23836 5.14721 7.20564 0.026014 -0.049262 0.059611
3.38236 5.60961 8.35026 -0.054465 -0.077185 0.003382
3.90411 6.94303 3.72316 0.097045 -0.007125 -0.137873
6.07771 6.89744 2.74075 0.182993 0.006262 -0.127474
5.92412 6.91914 5.14664 -0.083429 -0.003157 -0.038744
3.09507 7.15323 5.90651 -0.060273 -0.111762 0.100993
-----------------------------------------------------------------------------------
total drift: 0.014336 -0.006084 -0.011588
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2519158202 eV
energy without entropy= -90.2787660626 energy(sigma->0) = -90.26086590
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.969 0.005 4.213
2 1.232 2.980 0.005 4.216
3 1.233 2.981 0.004 4.219
4 1.244 2.958 0.010 4.211
5 0.671 0.954 0.305 1.930
6 0.672 0.960 0.309 1.940
7 0.673 0.963 0.304 1.941
8 0.686 0.975 0.207 1.868
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.152 0.001 0.000 0.153
16 0.153 0.001 0.000 0.153
17 0.150 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
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): 162.629
User time (sec): 161.338
System time (sec): 1.292
Elapsed time (sec): 162.996
Maximum memory used (kb): 886136.
Average memory used (kb): N/A
Minor page faults: 172156
Major page faults: 0
Voluntary context switches: 5287