./iterations/neb0_image03_iter53_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 22:56:45
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 0.230 0.480- 5 1.65 6 1.65
2 0.531 0.476 0.386- 6 1.64 8 1.65
3 0.332 0.374 0.663- 7 1.63 5 1.64
4 0.315 0.620 0.585- 18 0.97 7 1.64
5 0.330 0.239 0.569- 9 1.49 10 1.49 3 1.64 1 1.65
6 0.591 0.331 0.435- 11 1.49 12 1.50 2 1.64 1 1.65
7 0.273 0.519 0.707- 14 1.48 13 1.49 3 1.63 4 1.64
8 0.527 0.641 0.390- 15 1.48 16 1.49 17 1.49 2 1.65
9 0.328 0.121 0.659- 5 1.49
10 0.213 0.240 0.476- 5 1.49
11 0.660 0.264 0.320- 6 1.49
12 0.686 0.350 0.550- 6 1.50
13 0.125 0.515 0.720- 7 1.49
14 0.339 0.560 0.834- 7 1.48
15 0.389 0.694 0.376- 8 1.48
16 0.603 0.691 0.273- 8 1.49
17 0.589 0.690 0.517- 8 1.49
18 0.312 0.717 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)
0.468182090 0.230039460 0.479684530
0.531374200 0.475890360 0.385988910
0.331907070 0.373554330 0.663254220
0.314696340 0.619738680 0.584570950
0.330067200 0.239077510 0.568770490
0.590890020 0.331251530 0.434677660
0.272850960 0.519487250 0.707217650
0.527129620 0.641201390 0.390299270
0.328465770 0.120866210 0.659013430
0.212847350 0.240271350 0.476300170
0.659559800 0.263971000 0.320480990
0.685548340 0.349763730 0.550017050
0.124632760 0.515088590 0.719910570
0.338976160 0.560285080 0.833647380
0.389339040 0.693737460 0.376215920
0.603261710 0.691474890 0.272948240
0.588594430 0.689977570 0.517031510
0.311763240 0.716841560 0.591029050
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)
0.46818209 0.23003946 0.47968453
0.53137420 0.47589036 0.38598891
0.33190707 0.37355433 0.66325422
0.31469634 0.61973868 0.58457095
0.33006720 0.23907751 0.56877049
0.59089002 0.33125153 0.43467766
0.27285096 0.51948725 0.70721765
0.52712962 0.64120139 0.39029927
0.32846577 0.12086621 0.65901343
0.21284735 0.24027135 0.47630017
0.65955980 0.26397100 0.32048099
0.68554834 0.34976373 0.55001705
0.12463276 0.51508859 0.71991057
0.33897616 0.56028508 0.83364738
0.38933904 0.69373746 0.37621592
0.60326171 0.69147489 0.27294824
0.58859443 0.68997757 0.51703151
0.31176324 0.71684156 0.59102905
position of ions in cartesian coordinates (Angst):
4.68182090 2.30039460 4.79684530
5.31374200 4.75890360 3.85988910
3.31907070 3.73554330 6.63254220
3.14696340 6.19738680 5.84570950
3.30067200 2.39077510 5.68770490
5.90890020 3.31251530 4.34677660
2.72850960 5.19487250 7.07217650
5.27129620 6.41201390 3.90299270
3.28465770 1.20866210 6.59013430
2.12847350 2.40271350 4.76300170
6.59559800 2.63971000 3.20480990
6.85548340 3.49763730 5.50017050
1.24632760 5.15088590 7.19910570
3.38976160 5.60285080 8.33647380
3.89339040 6.93737460 3.76215920
6.03261710 6.91474890 2.72948240
5.88594430 6.89977570 5.17031510
3.11763240 7.16841560 5.91029050
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1338
Maximum index for augmentation-charges 4060 (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) : 0.3678545E+03 (-0.1431999E+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 = 986.29048463
-Hartree energ DENC = -2779.99937684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04521313
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00736613
eigenvalues EBANDS = -271.19930735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.85446543 eV
energy without entropy = 367.86183156 energy(sigma->0) = 367.85692081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3639358E+03 (-0.3506822E+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 = 986.29048463
-Hartree energ DENC = -2779.99937684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04521313
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144985
eigenvalues EBANDS = -635.14393619
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.91865257 eV
energy without entropy = 3.91720272 energy(sigma->0) = 3.91816929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9925140E+02 (-0.9891956E+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 = 986.29048463
-Hartree energ DENC = -2779.99937684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04521313
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01997209
eigenvalues EBANDS = -734.41385791
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.33274690 eV
energy without entropy = -95.35271900 energy(sigma->0) = -95.33940427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4714260E+01 (-0.4704054E+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 = 986.29048463
-Hartree energ DENC = -2779.99937684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04521313
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02691648
eigenvalues EBANDS = -739.13506234
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.04700695 eV
energy without entropy = -100.07392343 energy(sigma->0) = -100.05597911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9247487E-01 (-0.9243392E-01)
number of electron 50.0000025 magnetization
augmentation part 2.6718136 magnetization
Broyden mixing:
rms(total) = 0.22223E+01 rms(broyden)= 0.22212E+01
rms(prec ) = 0.27330E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.29048463
-Hartree energ DENC = -2779.99937684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04521313
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02637058
eigenvalues EBANDS = -739.22699130
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.13948182 eV
energy without entropy = -100.16585239 energy(sigma->0) = -100.14827201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8587332E+01 (-0.3063525E+01)
number of electron 50.0000023 magnetization
augmentation part 2.1145943 magnetization
Broyden mixing:
rms(total) = 0.11636E+01 rms(broyden)= 0.11632E+01
rms(prec ) = 0.13001E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1769
1.1769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.29048463
-Hartree energ DENC = -2883.09930336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.72968659
PAW double counting = 3104.91520684 -3043.33072016
entropy T*S EENTRO = 0.02684163
eigenvalues EBANDS = -632.71949766
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.55215029 eV
energy without entropy = -91.57899192 energy(sigma->0) = -91.56109750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8436822E+00 (-0.1862822E+00)
number of electron 50.0000024 magnetization
augmentation part 2.0246292 magnetization
Broyden mixing:
rms(total) = 0.48346E+00 rms(broyden)= 0.48339E+00
rms(prec ) = 0.59325E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2707
1.1455 1.3959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.29048463
-Hartree energ DENC = -2910.21358786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.84274746
PAW double counting = 4735.48479426 -4674.02503144
entropy T*S EENTRO = 0.02680752
eigenvalues EBANDS = -606.74983388
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.70846811 eV
energy without entropy = -90.73527563 energy(sigma->0) = -90.71740395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4048595E+00 (-0.5744852E-01)
number of electron 50.0000023 magnetization
augmentation part 2.0484648 magnetization
Broyden mixing:
rms(total) = 0.16518E+00 rms(broyden)= 0.16516E+00
rms(prec ) = 0.23090E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4683
2.1942 1.1054 1.1054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.29048463
-Hartree energ DENC = -2925.55387607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.07971090
PAW double counting = 5453.90496970 -5392.44538689
entropy T*S EENTRO = 0.02607311
eigenvalues EBANDS = -592.24073517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30360859 eV
energy without entropy = -90.32968169 energy(sigma->0) = -90.31229962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.9508576E-01 (-0.1428439E-01)
number of electron 50.0000023 magnetization
augmentation part 2.0515522 magnetization
Broyden mixing:
rms(total) = 0.43528E-01 rms(broyden)= 0.43501E-01
rms(prec ) = 0.90633E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5197
2.3746 1.1103 1.1103 1.4836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.29048463
-Hartree energ DENC = -2941.98641496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10684812
PAW double counting = 5751.85946530 -5690.45517766
entropy T*S EENTRO = 0.02619647
eigenvalues EBANDS = -576.68507593
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20852282 eV
energy without entropy = -90.23471930 energy(sigma->0) = -90.21725498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8183904E-02 (-0.4844298E-02)
number of electron 50.0000023 magnetization
augmentation part 2.0402809 magnetization
Broyden mixing:
rms(total) = 0.32984E-01 rms(broyden)= 0.32969E-01
rms(prec ) = 0.57304E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5933
2.3813 2.3813 0.9287 1.1376 1.1376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.29048463
-Hartree energ DENC = -2951.43711505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49230952
PAW double counting = 5786.83318768 -5725.44226277
entropy T*S EENTRO = 0.02645700
eigenvalues EBANDS = -567.59855113
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20033892 eV
energy without entropy = -90.22679592 energy(sigma->0) = -90.20915792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3935798E-02 (-0.8310526E-03)
number of electron 50.0000023 magnetization
augmentation part 2.0444291 magnetization
Broyden mixing:
rms(total) = 0.12025E-01 rms(broyden)= 0.12021E-01
rms(prec ) = 0.31138E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5797
2.6830 2.2138 0.9640 1.2423 1.1875 1.1875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.29048463
-Hartree energ DENC = -2952.87225003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43684751
PAW double counting = 5725.40214340 -5663.97035556
entropy T*S EENTRO = 0.02713408
eigenvalues EBANDS = -566.15342996
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20427472 eV
energy without entropy = -90.23140880 energy(sigma->0) = -90.21331941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3111976E-02 (-0.5071185E-03)
number of electron 50.0000023 magnetization
augmentation part 2.0472432 magnetization
Broyden mixing:
rms(total) = 0.13230E-01 rms(broyden)= 0.13224E-01
rms(prec ) = 0.23630E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5361
2.7011 2.6377 0.9731 1.1649 1.1649 1.0554 1.0554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.29048463
-Hartree energ DENC = -2955.31283009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50524195
PAW double counting = 5726.12020171 -5664.67805510
entropy T*S EENTRO = 0.02735653
eigenvalues EBANDS = -563.79493752
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20738670 eV
energy without entropy = -90.23474322 energy(sigma->0) = -90.21650554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.3045846E-02 (-0.1694668E-03)
number of electron 50.0000023 magnetization
augmentation part 2.0451272 magnetization
Broyden mixing:
rms(total) = 0.71792E-02 rms(broyden)= 0.71761E-02
rms(prec ) = 0.14774E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7032
3.7958 2.3435 2.3435 0.9365 1.0932 1.0932 1.0100 1.0100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.29048463
-Hartree energ DENC = -2956.30833066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50574588
PAW double counting = 5717.07641478 -5655.63330678
entropy T*S EENTRO = 0.02699211
eigenvalues EBANDS = -562.80358368
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21043254 eV
energy without entropy = -90.23742465 energy(sigma->0) = -90.21942991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3476021E-02 (-0.1175290E-03)
number of electron 50.0000023 magnetization
augmentation part 2.0441287 magnetization
Broyden mixing:
rms(total) = 0.54822E-02 rms(broyden)= 0.54803E-02
rms(prec ) = 0.89642E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7156
4.4631 2.4414 2.4414 1.1572 1.1572 1.0661 0.8770 0.9183 0.9183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.29048463
-Hartree energ DENC = -2957.85758035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54476212
PAW double counting = 5727.31319958 -5665.86951897
entropy T*S EENTRO = 0.02692295
eigenvalues EBANDS = -561.29732972
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21390856 eV
energy without entropy = -90.24083152 energy(sigma->0) = -90.22288288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2434926E-02 (-0.3259192E-04)
number of electron 50.0000023 magnetization
augmentation part 2.0439013 magnetization
Broyden mixing:
rms(total) = 0.34900E-02 rms(broyden)= 0.34893E-02
rms(prec ) = 0.56459E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8319
5.5054 2.7107 2.1093 1.8057 1.0088 1.0088 1.1403 1.1403 0.9928 0.8973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.29048463
-Hartree energ DENC = -2958.13964976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54370602
PAW double counting = 5725.78201012 -5664.34005255
entropy T*S EENTRO = 0.02704661
eigenvalues EBANDS = -561.01503975
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21634349 eV
energy without entropy = -90.24339009 energy(sigma->0) = -90.22535902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1676478E-02 (-0.5581026E-04)
number of electron 50.0000023 magnetization
augmentation part 2.0456396 magnetization
Broyden mixing:
rms(total) = 0.33645E-02 rms(broyden)= 0.33617E-02
rms(prec ) = 0.46713E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8752
6.0799 2.8999 2.5533 1.7768 1.0078 1.0078 1.1330 1.1330 1.1089 1.0094
0.9177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.29048463
-Hartree energ DENC = -2957.99447493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52510190
PAW double counting = 5720.85423889 -5659.40883791
entropy T*S EENTRO = 0.02719605
eigenvalues EBANDS = -561.14687980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21801997 eV
energy without entropy = -90.24521602 energy(sigma->0) = -90.22708532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.6643729E-03 (-0.1543408E-04)
number of electron 50.0000023 magnetization
augmentation part 2.0448686 magnetization
Broyden mixing:
rms(total) = 0.15985E-02 rms(broyden)= 0.15977E-02
rms(prec ) = 0.21154E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9071
6.4735 3.1126 2.3162 2.1823 1.0448 1.0448 1.3187 1.3187 1.1579 1.1579
0.8786 0.8786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.29048463
-Hartree energ DENC = -2958.19005896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53379022
PAW double counting = 5725.62535181 -5664.18244096
entropy T*S EENTRO = 0.02712719
eigenvalues EBANDS = -560.95808946
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21868434 eV
energy without entropy = -90.24581153 energy(sigma->0) = -90.22772673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.3999568E-03 (-0.9251997E-05)
number of electron 50.0000023 magnetization
augmentation part 2.0447915 magnetization
Broyden mixing:
rms(total) = 0.91098E-03 rms(broyden)= 0.91012E-03
rms(prec ) = 0.12121E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9581
7.0909 3.8712 2.5989 2.2107 1.5671 1.0314 1.0314 1.0859 1.0859 1.0299
1.0299 0.9109 0.9109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.29048463
-Hartree energ DENC = -2958.12003467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52933852
PAW double counting = 5725.77630589 -5664.33276174
entropy T*S EENTRO = 0.02707681
eigenvalues EBANDS = -561.02464494
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21908429 eV
energy without entropy = -90.24616110 energy(sigma->0) = -90.22810990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.8635720E-04 (-0.5227537E-06)
number of electron 50.0000023 magnetization
augmentation part 2.0448033 magnetization
Broyden mixing:
rms(total) = 0.68144E-03 rms(broyden)= 0.68137E-03
rms(prec ) = 0.89688E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9671
7.3332 4.0408 2.4633 2.4633 1.6738 1.2540 1.2540 1.0568 1.0568 1.0973
1.0973 0.9442 0.9021 0.9021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.29048463
-Hartree energ DENC = -2958.11022406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52891538
PAW double counting = 5725.90250022 -5664.45891162
entropy T*S EENTRO = 0.02709931
eigenvalues EBANDS = -561.03418571
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21917065 eV
energy without entropy = -90.24626997 energy(sigma->0) = -90.22820376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 492
total energy-change (2. order) :-0.7672410E-04 (-0.2199017E-05)
number of electron 50.0000023 magnetization
augmentation part 2.0449425 magnetization
Broyden mixing:
rms(total) = 0.52143E-03 rms(broyden)= 0.52089E-03
rms(prec ) = 0.68268E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9701
7.6056 4.3230 2.6382 2.6382 1.8861 1.0937 1.0937 1.1741 1.1741 1.1973
0.9922 0.8900 0.8900 0.9774 0.9774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.29048463
-Hartree energ DENC = -2958.08128138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52762172
PAW double counting = 5725.24556226 -5663.80158102
entropy T*S EENTRO = 0.02715166
eigenvalues EBANDS = -561.06235645
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21924738 eV
energy without entropy = -90.24639904 energy(sigma->0) = -90.22829793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2611836E-04 (-0.4463066E-06)
number of electron 50.0000023 magnetization
augmentation part 2.0448892 magnetization
Broyden mixing:
rms(total) = 0.27269E-03 rms(broyden)= 0.27258E-03
rms(prec ) = 0.35365E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9706
7.7956 4.4940 2.7347 2.5963 1.9522 1.6800 1.0995 1.0995 1.0228 1.0228
1.1431 1.1431 0.9736 0.9736 0.8989 0.8989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.29048463
-Hartree energ DENC = -2958.09418440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52854175
PAW double counting = 5725.55046203 -5664.10678163
entropy T*S EENTRO = 0.02713524
eigenvalues EBANDS = -561.05008231
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21927349 eV
energy without entropy = -90.24640873 energy(sigma->0) = -90.22831857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.1124856E-04 (-0.3409221E-06)
number of electron 50.0000023 magnetization
augmentation part 2.0448493 magnetization
Broyden mixing:
rms(total) = 0.10983E-03 rms(broyden)= 0.10950E-03
rms(prec ) = 0.14782E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9600
7.8345 4.7819 2.9590 2.5341 2.0122 1.9369 1.0753 1.0753 1.0126 1.0126
1.1519 1.1519 1.0329 1.0329 0.9243 0.8956 0.8956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.29048463
-Hartree energ DENC = -2958.09747167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52865465
PAW double counting = 5725.45956526 -5664.01592679
entropy T*S EENTRO = 0.02712526
eigenvalues EBANDS = -561.04686728
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21928474 eV
energy without entropy = -90.24641001 energy(sigma->0) = -90.22832650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.4803147E-05 (-0.1015707E-06)
number of electron 50.0000023 magnetization
augmentation part 2.0448493 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 986.29048463
-Hartree energ DENC = -2958.09550077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52849653
PAW double counting = 5725.34175168 -5663.89805628
entropy T*S EENTRO = 0.02712756
eigenvalues EBANDS = -561.04874410
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21928955 eV
energy without entropy = -90.24641710 energy(sigma->0) = -90.22833207
--------------------------------------------------------------------------------------------------------
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 -79.6320 2 -79.5474 3 -79.7176 4 -79.7168 5 -93.1660
6 -93.0761 7 -92.9863 8 -92.5032 9 -39.7180 10 -39.7306
11 -39.5694 12 -39.5798 13 -39.5446 14 -39.5658 15 -39.4117
16 -39.3386 17 -39.5543 18 -44.0774
E-fermi : -5.7015 XC(G=0): -2.6331 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3242 2.00000
2 -23.9737 2.00000
3 -23.6082 2.00000
4 -23.2831 2.00000
5 -14.0639 2.00000
6 -13.4091 2.00000
7 -12.5709 2.00000
8 -11.4826 2.00000
9 -10.4254 2.00000
10 -10.0331 2.00000
11 -9.4311 2.00000
12 -9.3019 2.00000
13 -8.8497 2.00000
14 -8.6718 2.00000
15 -8.4311 2.00000
16 -8.1826 2.00000
17 -7.8233 2.00000
18 -7.3297 2.00000
19 -7.1821 2.00000
20 -7.0330 2.00000
21 -6.8417 2.00000
22 -6.2833 2.00031
23 -6.1187 2.01200
24 -6.0105 2.05120
25 -5.8452 1.93239
26 -0.0150 0.00000
27 0.1893 0.00000
28 0.4517 0.00000
29 0.6180 0.00000
30 0.8902 0.00000
31 1.2569 0.00000
32 1.3594 0.00000
33 1.4356 0.00000
34 1.5885 0.00000
35 1.7375 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3247 2.00000
2 -23.9742 2.00000
3 -23.6087 2.00000
4 -23.2836 2.00000
5 -14.0642 2.00000
6 -13.4094 2.00000
7 -12.5713 2.00000
8 -11.4833 2.00000
9 -10.4242 2.00000
10 -10.0340 2.00000
11 -9.4327 2.00000
12 -9.3028 2.00000
13 -8.8493 2.00000
14 -8.6714 2.00000
15 -8.4314 2.00000
16 -8.1832 2.00000
17 -7.8241 2.00000
18 -7.3306 2.00000
19 -7.1834 2.00000
20 -7.0355 2.00000
21 -6.8429 2.00000
22 -6.2840 2.00030
23 -6.1163 2.01250
24 -6.0092 2.05179
25 -5.8506 1.94953
26 0.0888 0.00000
27 0.2744 0.00000
28 0.4328 0.00000
29 0.6534 0.00000
30 0.7645 0.00000
31 1.0135 0.00000
32 1.3319 0.00000
33 1.4025 0.00000
34 1.6334 0.00000
35 1.8425 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3246 2.00000
2 -23.9742 2.00000
3 -23.6087 2.00000
4 -23.2837 2.00000
5 -14.0632 2.00000
6 -13.4094 2.00000
7 -12.5739 2.00000
8 -11.4831 2.00000
9 -10.4209 2.00000
10 -10.0334 2.00000
11 -9.4312 2.00000
12 -9.3094 2.00000
13 -8.8487 2.00000
14 -8.6730 2.00000
15 -8.4326 2.00000
16 -8.1840 2.00000
17 -7.8249 2.00000
18 -7.3288 2.00000
19 -7.1788 2.00000
20 -7.0322 2.00000
21 -6.8409 2.00000
22 -6.2844 2.00030
23 -6.1217 2.01137
24 -6.0105 2.05120
25 -5.8415 1.91972
26 -0.0318 0.00000
27 0.2388 0.00000
28 0.4026 0.00000
29 0.6267 0.00000
30 0.9768 0.00000
31 1.0581 0.00000
32 1.1713 0.00000
33 1.5460 0.00000
34 1.6210 0.00000
35 1.6562 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3248 2.00000
2 -23.9741 2.00000
3 -23.6088 2.00000
4 -23.2836 2.00000
5 -14.0643 2.00000
6 -13.4092 2.00000
7 -12.5714 2.00000
8 -11.4832 2.00000
9 -10.4251 2.00000
10 -10.0338 2.00000
11 -9.4320 2.00000
12 -9.3018 2.00000
13 -8.8502 2.00000
14 -8.6723 2.00000
15 -8.4312 2.00000
16 -8.1828 2.00000
17 -7.8254 2.00000
18 -7.3305 2.00000
19 -7.1832 2.00000
20 -7.0340 2.00000
21 -6.8412 2.00000
22 -6.2843 2.00030
23 -6.1193 2.01186
24 -6.0108 2.05106
25 -5.8469 1.93792
26 0.0676 0.00000
27 0.2492 0.00000
28 0.4449 0.00000
29 0.6172 0.00000
30 0.7599 0.00000
31 1.1835 0.00000
32 1.3129 0.00000
33 1.4422 0.00000
34 1.6046 0.00000
35 1.6802 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3247 2.00000
2 -23.9743 2.00000
3 -23.6086 2.00000
4 -23.2836 2.00000
5 -14.0632 2.00000
6 -13.4094 2.00000
7 -12.5739 2.00000
8 -11.4831 2.00000
9 -10.4195 2.00000
10 -10.0338 2.00000
11 -9.4323 2.00000
12 -9.3099 2.00000
13 -8.8478 2.00000
14 -8.6722 2.00000
15 -8.4323 2.00000
16 -8.1842 2.00000
17 -7.8252 2.00000
18 -7.3285 2.00000
19 -7.1791 2.00000
20 -7.0339 2.00000
21 -6.8415 2.00000
22 -6.2845 2.00030
23 -6.1189 2.01195
24 -6.0084 2.05216
25 -5.8463 1.93603
26 0.0267 0.00000
27 0.3342 0.00000
28 0.4806 0.00000
29 0.5663 0.00000
30 0.8217 0.00000
31 1.1377 0.00000
32 1.2223 0.00000
33 1.3487 0.00000
34 1.4545 0.00000
35 1.6255 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3247 2.00000
2 -23.9741 2.00000
3 -23.6088 2.00000
4 -23.2836 2.00000
5 -14.0632 2.00000
6 -13.4092 2.00000
7 -12.5740 2.00000
8 -11.4832 2.00000
9 -10.4203 2.00000
10 -10.0337 2.00000
11 -9.4317 2.00000
12 -9.3090 2.00000
13 -8.8485 2.00000
14 -8.6731 2.00000
15 -8.4319 2.00000
16 -8.1837 2.00000
17 -7.8261 2.00000
18 -7.3287 2.00000
19 -7.1788 2.00000
20 -7.0323 2.00000
21 -6.8398 2.00000
22 -6.2848 2.00030
23 -6.1221 2.01130
24 -6.0100 2.05143
25 -5.8424 1.92281
26 0.0236 0.00000
27 0.2822 0.00000
28 0.3973 0.00000
29 0.6597 0.00000
30 0.8880 0.00000
31 1.0415 0.00000
32 1.2684 0.00000
33 1.4476 0.00000
34 1.5142 0.00000
35 1.6630 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3246 2.00000
2 -23.9742 2.00000
3 -23.6086 2.00000
4 -23.2837 2.00000
5 -14.0642 2.00000
6 -13.4093 2.00000
7 -12.5714 2.00000
8 -11.4833 2.00000
9 -10.4237 2.00000
10 -10.0342 2.00000
11 -9.4332 2.00000
12 -9.3023 2.00000
13 -8.8492 2.00000
14 -8.6714 2.00000
15 -8.4310 2.00000
16 -8.1829 2.00000
17 -7.8257 2.00000
18 -7.3304 2.00000
19 -7.1834 2.00000
20 -7.0356 2.00000
21 -6.8419 2.00000
22 -6.2841 2.00030
23 -6.1163 2.01249
24 -6.0086 2.05208
25 -5.8517 1.95301
26 0.1249 0.00000
27 0.2953 0.00000
28 0.5292 0.00000
29 0.6347 0.00000
30 0.8532 0.00000
31 0.9855 0.00000
32 1.2082 0.00000
33 1.3437 0.00000
34 1.5485 0.00000
35 1.8018 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3242 2.00000
2 -23.9738 2.00000
3 -23.6082 2.00000
4 -23.2833 2.00000
5 -14.0630 2.00000
6 -13.4091 2.00000
7 -12.5737 2.00000
8 -11.4827 2.00000
9 -10.4188 2.00000
10 -10.0337 2.00000
11 -9.4326 2.00000
12 -9.3092 2.00000
13 -8.8473 2.00000
14 -8.6720 2.00000
15 -8.4314 2.00000
16 -8.1835 2.00000
17 -7.8260 2.00000
18 -7.3279 2.00000
19 -7.1786 2.00000
20 -7.0333 2.00000
21 -6.8400 2.00000
22 -6.2841 2.00030
23 -6.1185 2.01203
24 -6.0076 2.05255
25 -5.8467 1.93723
26 0.0698 0.00000
27 0.3403 0.00000
28 0.4716 0.00000
29 0.5888 0.00000
30 0.9298 0.00000
31 1.1455 0.00000
32 1.2233 0.00000
33 1.3752 0.00000
34 1.4267 0.00000
35 1.7131 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
13.668 -16.747 -0.051 -0.021 0.009 0.064 0.027 -0.011
-16.747 20.548 0.065 0.027 -0.011 -0.082 -0.034 0.014
-0.051 0.065 -10.248 0.012 -0.037 12.658 -0.016 0.049
-0.021 0.027 0.012 -10.243 0.060 -0.016 12.652 -0.080
0.009 -0.011 -0.037 0.060 -10.327 0.049 -0.080 12.764
0.064 -0.082 12.658 -0.016 0.049 -15.555 0.022 -0.067
0.027 -0.034 -0.016 12.652 -0.080 0.022 -15.547 0.107
-0.011 0.014 0.049 -0.080 12.764 -0.067 0.107 -15.698
total augmentation occupancy for first ion, spin component: 1
2.995 0.564 0.176 0.074 -0.030 0.071 0.030 -0.012
0.564 0.139 0.166 0.070 -0.028 0.033 0.014 -0.005
0.176 0.166 2.275 -0.024 0.071 0.289 -0.017 0.051
0.074 0.070 -0.024 2.280 -0.119 -0.017 0.285 -0.083
-0.030 -0.028 0.071 -0.119 2.430 0.051 -0.083 0.398
0.071 0.033 0.289 -0.017 0.051 0.041 -0.005 0.014
0.030 0.014 -0.017 0.285 -0.083 -0.005 0.041 -0.023
-0.012 -0.005 0.051 -0.083 0.398 0.014 -0.023 0.073
------------------------ 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 -77.60582 1190.01703 -126.12283 -70.83763 -57.37973 -651.43127
Hartree 711.87681 1551.83520 694.38520 -51.90048 -39.49878 -467.79588
E(xc) -204.53302 -203.30909 -204.51629 -0.01624 -0.02541 -0.41496
Local -1229.22295 -3276.12956 -1164.79812 120.67022 97.14158 1106.21750
n-local 16.75243 16.11238 16.29193 -0.56886 -0.27183 0.28552
augment 8.12386 5.51065 8.18621 0.14463 -0.01769 0.48661
Kinetic 764.28587 705.17198 767.20607 3.13966 -0.74706 11.43827
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7897556 -3.2583575 -1.8347742 0.6312862 -0.7989299 -1.2142004
in kB -4.4696831 -5.2204664 -2.9396336 1.0114325 -1.2800274 -1.9453644
external PRESSURE = -4.2099277 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 0.198E+03 0.636E+02 0.461E+02 -.219E+03 -.724E+02 -.351E+01 0.210E+02 0.879E+01 0.248E-03 -.447E-03 0.253E-04
-.496E+02 -.394E+02 0.139E+03 0.388E+02 0.361E+02 -.150E+03 0.108E+02 0.328E+01 0.109E+02 0.533E-03 -.194E-03 0.188E-03
0.319E+02 0.629E+02 -.152E+03 -.194E+02 -.658E+02 0.162E+03 -.127E+02 0.264E+01 -.991E+01 0.273E-03 -.402E-03 0.318E-03
0.629E+02 -.136E+03 0.297E+02 -.537E+02 0.116E+03 -.573E+02 -.916E+01 0.205E+02 0.274E+02 0.798E-04 0.643E-04 0.474E-03
0.118E+03 0.138E+03 -.107E+02 -.120E+03 -.141E+03 0.106E+02 0.230E+01 0.239E+01 0.143E+00 0.176E-03 0.320E-03 0.367E-03
-.168E+03 0.609E+02 0.321E+02 0.172E+03 -.616E+02 -.322E+02 -.359E+01 0.699E+00 0.670E-01 0.167E-03 -.551E-03 0.150E-03
0.102E+03 -.513E+02 -.156E+03 -.103E+03 0.534E+02 0.158E+03 0.143E+01 -.219E+01 -.200E+01 0.135E-03 -.840E-03 0.242E-03
-.436E+02 -.144E+03 0.532E+02 0.439E+02 0.149E+03 -.540E+02 -.231E+00 -.464E+01 0.683E+00 0.151E-03 0.421E-03 -.505E-05
0.101E+02 0.420E+02 -.288E+02 -.102E+02 -.445E+02 0.307E+02 0.108E-01 0.250E+01 -.194E+01 0.951E-05 0.904E-05 -.558E-05
0.452E+02 0.155E+02 0.268E+02 -.476E+02 -.155E+02 -.287E+02 0.245E+01 -.206E-01 0.196E+01 -.660E-05 -.155E-04 0.362E-04
-.330E+02 0.242E+02 0.365E+02 0.344E+02 -.255E+02 -.389E+02 -.144E+01 0.143E+01 0.241E+01 0.340E-04 -.741E-04 0.715E-05
-.446E+02 0.290E+01 -.289E+02 0.464E+02 -.251E+01 0.311E+02 -.194E+01 -.364E+00 -.235E+01 0.341E-04 -.551E-04 0.786E-05
0.498E+02 -.446E+01 -.175E+02 -.530E+02 0.430E+01 0.179E+02 0.315E+01 0.730E-01 -.249E+00 -.203E-04 -.690E-04 0.314E-04
-.912E+01 -.167E+02 -.482E+02 0.105E+02 0.176E+02 0.510E+02 -.144E+01 -.871E+00 -.271E+01 0.135E-04 -.435E-04 0.737E-05
0.260E+02 -.305E+02 0.261E+02 -.289E+02 0.316E+02 -.266E+02 0.298E+01 -.108E+01 0.272E+00 0.624E-04 0.716E-04 -.129E-04
-.233E+02 -.243E+02 0.343E+02 0.251E+02 0.254E+02 -.368E+02 -.155E+01 -.106E+01 0.247E+01 0.249E-04 0.657E-04 -.900E-05
-.300E+02 -.289E+02 -.240E+02 0.314E+02 0.299E+02 0.266E+02 -.126E+01 -.998E+00 -.264E+01 0.287E-05 0.483E-04 -.814E-05
0.122E+02 -.104E+03 -.856E+01 -.124E+02 0.112E+03 0.894E+01 0.160E+00 -.819E+01 -.298E+00 0.204E-04 0.365E-03 0.601E-04
-----------------------------------------------------------------------------------------------
0.135E+02 -.350E+02 -.330E+02 -.533E-14 -.114E-12 -.266E-13 -.135E+02 0.350E+02 0.330E+02 0.194E-02 -.133E-02 0.187E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68182 2.30039 4.79685 0.036132 0.198686 0.030412
5.31374 4.75890 3.85989 0.012072 -0.086224 0.038075
3.31907 3.73554 6.63254 -0.084909 -0.278434 -0.025544
3.14696 6.19739 5.84571 0.008328 0.505802 -0.162893
3.30067 2.39078 5.68770 0.100324 0.040755 0.055342
5.90890 3.31252 4.34678 0.036283 -0.031457 -0.038975
2.72851 5.19487 7.07218 -0.094219 -0.084277 0.248961
5.27130 6.41201 3.90299 0.002553 -0.028453 -0.148256
3.28466 1.20866 6.59013 -0.048108 -0.041150 -0.019177
2.12847 2.40271 4.76300 0.029624 0.024379 0.060729
6.59560 2.63971 3.20481 -0.053078 0.085151 0.055977
6.85548 3.49764 5.50017 -0.157076 0.024295 -0.119838
1.24633 5.15089 7.19911 -0.036648 -0.085074 0.072533
3.38976 5.60285 8.33647 -0.019866 -0.023207 0.118398
3.89339 6.93737 3.76216 0.029354 0.005539 -0.203609
6.03262 6.91475 2.72948 0.234600 0.012121 -0.049302
5.88594 6.89978 5.17032 0.067321 0.058760 -0.003565
3.11763 7.16842 5.91029 -0.062685 -0.297211 0.090730
-----------------------------------------------------------------------------------
total drift: -0.000770 0.002328 -0.009215
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2192895463 eV
energy without entropy= -90.2464171041 energy(sigma->0) = -90.22833207
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.963 0.005 4.208
2 1.232 2.975 0.005 4.211
3 1.233 2.982 0.005 4.220
4 1.244 2.962 0.010 4.215
5 0.671 0.954 0.304 1.930
6 0.669 0.949 0.303 1.921
7 0.674 0.972 0.311 1.958
8 0.687 0.975 0.204 1.867
9 0.153 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.151 0.001 0.000 0.152
12 0.150 0.001 0.000 0.151
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.153 0.001 0.000 0.153
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.849
User time (sec): 159.977
System time (sec): 0.872
Elapsed time (sec): 160.973
Maximum memory used (kb): 884192.
Average memory used (kb): N/A
Minor page faults: 163725
Major page faults: 0
Voluntary context switches: 2729