./iterations/neb0_image04_iter262_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 08:44:02
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 0.262 0.491- 6 1.64 5 1.64
2 0.559 0.505 0.428- 6 1.63 8 1.64
3 0.283 0.349 0.672- 7 1.63 5 1.64
4 0.236 0.580 0.552- 18 0.97 7 1.66
5 0.326 0.230 0.568- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.599 0.348 0.447- 11 1.48 12 1.48 2 1.63 1 1.64
7 0.240 0.504 0.700- 13 1.49 14 1.49 3 1.63 4 1.66
8 0.582 0.665 0.401- 15 1.48 17 1.49 16 1.49 2 1.64
9 0.344 0.106 0.648- 5 1.49
10 0.218 0.214 0.465- 5 1.49
11 0.648 0.292 0.320- 6 1.48
12 0.700 0.338 0.555- 6 1.48
13 0.107 0.507 0.766- 7 1.49
14 0.343 0.564 0.790- 7 1.49
15 0.459 0.739 0.439- 8 1.48
16 0.612 0.689 0.257- 8 1.49
17 0.696 0.715 0.483- 8 1.49
18 0.191 0.666 0.547- 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)
0.467513530 0.261962910 0.491276090
0.558779440 0.504772050 0.427544500
0.283090020 0.348799020 0.672105570
0.235765880 0.579919860 0.552496590
0.326138030 0.230374380 0.567645810
0.599271860 0.348350070 0.447438690
0.239973520 0.503914220 0.700421240
0.581647500 0.665345220 0.401130300
0.343852740 0.105812480 0.648189210
0.218371200 0.214432460 0.465422730
0.648127230 0.291729720 0.319697040
0.700389370 0.338116250 0.555300270
0.106722390 0.506788440 0.766365430
0.342804400 0.563754660 0.789862180
0.458684760 0.739180110 0.438795420
0.612462010 0.688649260 0.256919040
0.695841250 0.715084880 0.483406370
0.190650810 0.665531810 0.547041790
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)
0.46751353 0.26196291 0.49127609
0.55877944 0.50477205 0.42754450
0.28309002 0.34879902 0.67210557
0.23576588 0.57991986 0.55249659
0.32613803 0.23037438 0.56764581
0.59927186 0.34835007 0.44743869
0.23997352 0.50391422 0.70042124
0.58164750 0.66534522 0.40113030
0.34385274 0.10581248 0.64818921
0.21837120 0.21443246 0.46542273
0.64812723 0.29172972 0.31969704
0.70038937 0.33811625 0.55530027
0.10672239 0.50678844 0.76636543
0.34280440 0.56375466 0.78986218
0.45868476 0.73918011 0.43879542
0.61246201 0.68864926 0.25691904
0.69584125 0.71508488 0.48340637
0.19065081 0.66553181 0.54704179
position of ions in cartesian coordinates (Angst):
4.67513530 2.61962910 4.91276090
5.58779440 5.04772050 4.27544500
2.83090020 3.48799020 6.72105570
2.35765880 5.79919860 5.52496590
3.26138030 2.30374380 5.67645810
5.99271860 3.48350070 4.47438690
2.39973520 5.03914220 7.00421240
5.81647500 6.65345220 4.01130300
3.43852740 1.05812480 6.48189210
2.18371200 2.14432460 4.65422730
6.48127230 2.91729720 3.19697040
7.00389370 3.38116250 5.55300270
1.06722390 5.06788440 7.66365430
3.42804400 5.63754660 7.89862180
4.58684760 7.39180110 4.38795420
6.12462010 6.88649260 2.56919040
6.95841250 7.15084880 4.83406370
1.90650810 6.65531810 5.47041790
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3670565E+03 (-0.1430274E+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 = 876.09541460
-Hartree energ DENC = -2669.37616648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82134374
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01022854
eigenvalues EBANDS = -272.21910713
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.05653125 eV
energy without entropy = 367.04630272 energy(sigma->0) = 367.05312174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 855
total energy-change (2. order) :-0.3662127E+03 (-0.3550317E+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 = 876.09541460
-Hartree energ DENC = -2669.37616648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82134374
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00351981
eigenvalues EBANDS = -638.42507203
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.84385762 eV
energy without entropy = 0.84033781 energy(sigma->0) = 0.84268435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9694956E+02 (-0.9665704E+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 = 876.09541460
-Hartree energ DENC = -2669.37616648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82134374
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02458937
eigenvalues EBANDS = -735.39570293
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.10570372 eV
energy without entropy = -96.13029309 energy(sigma->0) = -96.11390018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4252652E+01 (-0.4243497E+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 = 876.09541460
-Hartree energ DENC = -2669.37616648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82134374
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02946137
eigenvalues EBANDS = -739.65322672
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.35835550 eV
energy without entropy = -100.38781687 energy(sigma->0) = -100.36817596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8309026E-01 (-0.8306320E-01)
number of electron 50.0000025 magnetization
augmentation part 2.6861697 magnetization
Broyden mixing:
rms(total) = 0.22393E+01 rms(broyden)= 0.22383E+01
rms(prec ) = 0.27531E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.09541460
-Hartree energ DENC = -2669.37616648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82134374
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02932832
eigenvalues EBANDS = -739.73618393
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.44144576 eV
energy without entropy = -100.47077409 energy(sigma->0) = -100.45122187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8741907E+01 (-0.3124592E+01)
number of electron 50.0000021 magnetization
augmentation part 2.1222416 magnetization
Broyden mixing:
rms(total) = 0.11742E+01 rms(broyden)= 0.11738E+01
rms(prec ) = 0.13125E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1707
1.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.09541460
-Hartree energ DENC = -2773.81524941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60935831
PAW double counting = 3122.22079940 -3060.66053827
entropy T*S EENTRO = 0.02642258
eigenvalues EBANDS = -631.81089754
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69953914 eV
energy without entropy = -91.72596172 energy(sigma->0) = -91.70834667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8616170E+00 (-0.1828541E+00)
number of electron 50.0000018 magnetization
augmentation part 2.0374445 magnetization
Broyden mixing:
rms(total) = 0.48570E+00 rms(broyden)= 0.48560E+00
rms(prec ) = 0.59743E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2610
1.1205 1.4015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.09541460
-Hartree energ DENC = -2800.65109118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72995719
PAW double counting = 4763.20024958 -4701.76513097
entropy T*S EENTRO = 0.02609304
eigenvalues EBANDS = -606.10856563
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83792218 eV
energy without entropy = -90.86401522 energy(sigma->0) = -90.84661986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4140014E+00 (-0.5480196E-01)
number of electron 50.0000020 magnetization
augmentation part 2.0565822 magnetization
Broyden mixing:
rms(total) = 0.17875E+00 rms(broyden)= 0.17871E+00
rms(prec ) = 0.24598E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4171
2.1154 1.0679 1.0679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.09541460
-Hartree energ DENC = -2816.54252298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.00757858
PAW double counting = 5487.14252405 -5425.71946451
entropy T*S EENTRO = 0.02534659
eigenvalues EBANDS = -591.06794828
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42392077 eV
energy without entropy = -90.44926736 energy(sigma->0) = -90.43236963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9111397E-01 (-0.1605411E-01)
number of electron 50.0000019 magnetization
augmentation part 2.0659552 magnetization
Broyden mixing:
rms(total) = 0.57508E-01 rms(broyden)= 0.57431E-01
rms(prec ) = 0.10920E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3338
2.2553 1.1275 1.1275 0.8250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.09541460
-Hartree energ DENC = -2831.02850353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93781880
PAW double counting = 5804.82548686 -5743.45155020
entropy T*S EENTRO = 0.02643668
eigenvalues EBANDS = -577.37306120
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33280680 eV
energy without entropy = -90.35924348 energy(sigma->0) = -90.34161903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1444991E-01 (-0.3753112E-02)
number of electron 50.0000019 magnetization
augmentation part 2.0576189 magnetization
Broyden mixing:
rms(total) = 0.35236E-01 rms(broyden)= 0.35225E-01
rms(prec ) = 0.71396E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3602
2.1796 1.7594 1.0469 1.0469 0.7683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.09541460
-Hartree energ DENC = -2837.59374771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25102317
PAW double counting = 5852.22823674 -5790.87600692
entropy T*S EENTRO = 0.02502921
eigenvalues EBANDS = -571.08345715
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31835689 eV
energy without entropy = -90.34338610 energy(sigma->0) = -90.32669996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1661969E-02 (-0.1284648E-02)
number of electron 50.0000019 magnetization
augmentation part 2.0521927 magnetization
Broyden mixing:
rms(total) = 0.22345E-01 rms(broyden)= 0.22328E-01
rms(prec ) = 0.47483E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4298
2.3773 2.3773 1.0757 1.0757 0.8366 0.8366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.09541460
-Hartree energ DENC = -2842.35768636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38433971
PAW double counting = 5824.16665621 -5762.79729731
entropy T*S EENTRO = 0.02468134
eigenvalues EBANDS = -566.47127824
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32001886 eV
energy without entropy = -90.34470020 energy(sigma->0) = -90.32824597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3107147E-02 (-0.3172001E-03)
number of electron 50.0000019 magnetization
augmentation part 2.0549983 magnetization
Broyden mixing:
rms(total) = 0.12978E-01 rms(broyden)= 0.12949E-01
rms(prec ) = 0.29369E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4187
2.5177 2.5177 1.1801 1.1801 0.9972 0.7690 0.7690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.09541460
-Hartree energ DENC = -2845.08482504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43479991
PAW double counting = 5788.59882831 -5727.20487345
entropy T*S EENTRO = 0.02525007
eigenvalues EBANDS = -563.82287160
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32312601 eV
energy without entropy = -90.34837608 energy(sigma->0) = -90.33154270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3224406E-02 (-0.2071789E-03)
number of electron 50.0000019 magnetization
augmentation part 2.0566527 magnetization
Broyden mixing:
rms(total) = 0.11351E-01 rms(broyden)= 0.11339E-01
rms(prec ) = 0.21251E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4568
2.9813 2.4092 1.4952 1.1428 1.1428 0.9841 0.7497 0.7497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.09541460
-Hartree energ DENC = -2846.56591656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45487804
PAW double counting = 5775.93494613 -5714.53008878
entropy T*S EENTRO = 0.02479951
eigenvalues EBANDS = -562.37553454
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32635041 eV
energy without entropy = -90.35114993 energy(sigma->0) = -90.33461692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 785
total energy-change (2. order) :-0.3436233E-02 (-0.2372844E-03)
number of electron 50.0000019 magnetization
augmentation part 2.0542204 magnetization
Broyden mixing:
rms(total) = 0.60883E-02 rms(broyden)= 0.60751E-02
rms(prec ) = 0.12035E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5691
4.0365 2.4923 2.0692 1.1143 1.1143 0.9229 0.9229 0.7249 0.7249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.09541460
-Hartree energ DENC = -2848.41213818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49904198
PAW double counting = 5783.10999227 -5721.70755266
entropy T*S EENTRO = 0.02501888
eigenvalues EBANDS = -560.57471472
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32978665 eV
energy without entropy = -90.35480553 energy(sigma->0) = -90.33812627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2107055E-02 (-0.4698034E-04)
number of electron 50.0000019 magnetization
augmentation part 2.0541431 magnetization
Broyden mixing:
rms(total) = 0.46452E-02 rms(broyden)= 0.46433E-02
rms(prec ) = 0.80276E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6177
4.5015 2.4187 2.4187 1.1716 1.1716 1.0349 1.0349 0.9595 0.7328 0.7328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.09541460
-Hartree energ DENC = -2848.90790750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49344935
PAW double counting = 5779.08885031 -5717.68273111
entropy T*S EENTRO = 0.02490551
eigenvalues EBANDS = -560.07902606
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33189370 eV
energy without entropy = -90.35679921 energy(sigma->0) = -90.34019554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 740
total energy-change (2. order) :-0.2476301E-02 (-0.7482488E-04)
number of electron 50.0000019 magnetization
augmentation part 2.0549743 magnetization
Broyden mixing:
rms(total) = 0.31555E-02 rms(broyden)= 0.31527E-02
rms(prec ) = 0.51202E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7232
5.7210 2.7253 2.0948 1.9140 1.0849 1.0849 0.9684 0.9684 0.9369 0.7282
0.7282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.09541460
-Hartree energ DENC = -2849.15122585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48999444
PAW double counting = 5778.91276651 -5717.50656466
entropy T*S EENTRO = 0.02496079
eigenvalues EBANDS = -559.83486703
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33437000 eV
energy without entropy = -90.35933079 energy(sigma->0) = -90.34269027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1023315E-02 (-0.1506949E-04)
number of electron 50.0000019 magnetization
augmentation part 2.0550738 magnetization
Broyden mixing:
rms(total) = 0.29084E-02 rms(broyden)= 0.29065E-02
rms(prec ) = 0.41274E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7054
5.8572 2.8821 2.3259 1.8512 1.1399 1.1399 0.9435 0.9435 0.9914 0.9330
0.7284 0.7284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.09541460
-Hartree energ DENC = -2849.06347378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47943321
PAW double counting = 5775.97697630 -5714.57006428
entropy T*S EENTRO = 0.02488223
eigenvalues EBANDS = -559.91371280
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33539332 eV
energy without entropy = -90.36027555 energy(sigma->0) = -90.34368739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 716
total energy-change (2. order) :-0.5486465E-03 (-0.9656223E-05)
number of electron 50.0000019 magnetization
augmentation part 2.0550825 magnetization
Broyden mixing:
rms(total) = 0.11806E-02 rms(broyden)= 0.11794E-02
rms(prec ) = 0.18818E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7932
6.5171 3.0484 2.4822 1.8011 1.8011 1.0227 1.0227 1.1442 1.1442 0.9348
0.9348 0.7292 0.7292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.09541460
-Hartree energ DENC = -2849.11484842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48000850
PAW double counting = 5777.90540834 -5716.49828482
entropy T*S EENTRO = 0.02491070
eigenvalues EBANDS = -559.86370206
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33594196 eV
energy without entropy = -90.36085266 energy(sigma->0) = -90.34424553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.4562978E-03 (-0.9515044E-05)
number of electron 50.0000019 magnetization
augmentation part 2.0546924 magnetization
Broyden mixing:
rms(total) = 0.10835E-02 rms(broyden)= 0.10824E-02
rms(prec ) = 0.14001E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8054
6.8879 3.6121 2.5787 2.1488 1.3911 0.9996 0.9996 1.0882 1.0882 1.0213
1.0213 0.9818 0.7285 0.7285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.09541460
-Hartree energ DENC = -2849.14492002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48185639
PAW double counting = 5779.31698057 -5717.91035062
entropy T*S EENTRO = 0.02489582
eigenvalues EBANDS = -559.83542619
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33639826 eV
energy without entropy = -90.36129408 energy(sigma->0) = -90.34469687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.7913501E-04 (-0.7255435E-06)
number of electron 50.0000019 magnetization
augmentation part 2.0547560 magnetization
Broyden mixing:
rms(total) = 0.82571E-03 rms(broyden)= 0.82562E-03
rms(prec ) = 0.10781E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8284
7.1479 3.9361 2.5251 2.2408 1.3215 1.3215 1.0653 1.0653 1.2773 1.1406
1.1406 0.7297 0.7297 0.8921 0.8921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.09541460
-Hartree energ DENC = -2849.12545829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48042814
PAW double counting = 5779.06964602 -5717.66277105
entropy T*S EENTRO = 0.02490604
eigenvalues EBANDS = -559.85379405
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33647740 eV
energy without entropy = -90.36138343 energy(sigma->0) = -90.34477941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 452
total energy-change (2. order) :-0.6906915E-04 (-0.1570008E-05)
number of electron 50.0000019 magnetization
augmentation part 2.0549099 magnetization
Broyden mixing:
rms(total) = 0.36656E-03 rms(broyden)= 0.36587E-03
rms(prec ) = 0.50248E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8536
7.5217 4.3361 2.5701 2.5384 1.7938 1.1711 1.1711 1.1800 1.1800 0.9528
0.9528 0.9863 0.9863 0.7294 0.7294 0.8591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.09541460
-Hartree energ DENC = -2849.10978901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47959767
PAW double counting = 5778.54946833 -5717.14255663
entropy T*S EENTRO = 0.02490340
eigenvalues EBANDS = -559.86873602
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33654646 eV
energy without entropy = -90.36144987 energy(sigma->0) = -90.34484760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.3760363E-04 (-0.6239325E-06)
number of electron 50.0000019 magnetization
augmentation part 2.0548471 magnetization
Broyden mixing:
rms(total) = 0.26990E-03 rms(broyden)= 0.26975E-03
rms(prec ) = 0.33887E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8403
7.7270 4.5099 2.6898 2.4494 1.7251 1.1536 1.1536 1.4619 0.9867 0.9867
1.1382 1.1382 0.7294 0.7294 0.9133 0.9133 0.8802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.09541460
-Hartree energ DENC = -2849.11411947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48015807
PAW double counting = 5778.59179567 -5717.18513126
entropy T*S EENTRO = 0.02489973
eigenvalues EBANDS = -559.86475258
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33658407 eV
energy without entropy = -90.36148380 energy(sigma->0) = -90.34488398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.5637798E-05 (-0.1799562E-06)
number of electron 50.0000019 magnetization
augmentation part 2.0548471 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 876.09541460
-Hartree energ DENC = -2849.11526621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48021593
PAW double counting = 5778.65780098 -5717.25115242
entropy T*S EENTRO = 0.02489884
eigenvalues EBANDS = -559.86365262
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33658971 eV
energy without entropy = -90.36148854 energy(sigma->0) = -90.34488932
--------------------------------------------------------------------------------------------------------
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 -79.6365 2 -79.6160 3 -79.6222 4 -79.5427 5 -93.0724
6 -93.0320 7 -92.9425 8 -92.6600 9 -39.5577 10 -39.5587
11 -39.6173 12 -39.5994 13 -39.5389 14 -39.4562 15 -39.6308
16 -39.5967 17 -39.6011 18 -43.9528
E-fermi : -5.6846 XC(G=0): -2.6718 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1724 2.00000
2 -23.9348 2.00000
3 -23.6028 2.00000
4 -23.2943 2.00000
5 -14.1369 2.00000
6 -13.4257 2.00000
7 -12.4752 2.00000
8 -11.4803 2.00000
9 -10.4330 2.00000
10 -9.8605 2.00000
11 -9.4160 2.00000
12 -9.2897 2.00000
13 -8.7933 2.00000
14 -8.5923 2.00000
15 -8.4681 2.00000
16 -8.0353 2.00000
17 -7.8478 2.00000
18 -7.3600 2.00000
19 -7.1973 2.00000
20 -7.1046 2.00000
21 -6.7021 2.00000
22 -6.3957 2.00001
23 -6.1879 2.00215
24 -5.8801 2.04532
25 -5.8335 1.94888
26 -0.0942 0.00000
27 0.1570 0.00000
28 0.4792 0.00000
29 0.6535 0.00000
30 0.9793 0.00000
31 1.1954 0.00000
32 1.3920 0.00000
33 1.5053 0.00000
34 1.6105 0.00000
35 1.7297 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1728 2.00000
2 -23.9352 2.00000
3 -23.6033 2.00000
4 -23.2948 2.00000
5 -14.1371 2.00000
6 -13.4261 2.00000
7 -12.4754 2.00000
8 -11.4812 2.00000
9 -10.4314 2.00000
10 -9.8616 2.00000
11 -9.4156 2.00000
12 -9.2934 2.00000
13 -8.7932 2.00000
14 -8.5900 2.00000
15 -8.4690 2.00000
16 -8.0367 2.00000
17 -7.8488 2.00000
18 -7.3598 2.00000
19 -7.1970 2.00000
20 -7.1064 2.00000
21 -6.7040 2.00000
22 -6.3977 2.00001
23 -6.1883 2.00213
24 -5.8774 2.04191
25 -5.8394 1.96613
26 0.1044 0.00000
27 0.2094 0.00000
28 0.4559 0.00000
29 0.5763 0.00000
30 0.9393 0.00000
31 1.0164 0.00000
32 1.3986 0.00000
33 1.4512 0.00000
34 1.6115 0.00000
35 1.6325 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1729 2.00000
2 -23.9351 2.00000
3 -23.6032 2.00000
4 -23.2950 2.00000
5 -14.1367 2.00000
6 -13.4261 2.00000
7 -12.4768 2.00000
8 -11.4808 2.00000
9 -10.4283 2.00000
10 -9.8629 2.00000
11 -9.4224 2.00000
12 -9.2898 2.00000
13 -8.7925 2.00000
14 -8.5866 2.00000
15 -8.4698 2.00000
16 -8.0373 2.00000
17 -7.8526 2.00000
18 -7.3575 2.00000
19 -7.2012 2.00000
20 -7.1038 2.00000
21 -6.7027 2.00000
22 -6.3955 2.00001
23 -6.1904 2.00203
24 -5.8806 2.04581
25 -5.8311 1.94157
26 -0.0215 0.00000
27 0.2442 0.00000
28 0.5046 0.00000
29 0.6860 0.00000
30 0.8341 0.00000
31 1.0257 0.00000
32 1.1744 0.00000
33 1.5453 0.00000
34 1.6720 0.00000
35 1.7663 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1730 2.00000
2 -23.9352 2.00000
3 -23.6032 2.00000
4 -23.2948 2.00000
5 -14.1371 2.00000
6 -13.4260 2.00000
7 -12.4755 2.00000
8 -11.4809 2.00000
9 -10.4330 2.00000
10 -9.8610 2.00000
11 -9.4163 2.00000
12 -9.2903 2.00000
13 -8.7936 2.00000
14 -8.5926 2.00000
15 -8.4687 2.00000
16 -8.0365 2.00000
17 -7.8484 2.00000
18 -7.3606 2.00000
19 -7.1974 2.00000
20 -7.1058 2.00000
21 -6.7027 2.00000
22 -6.3962 2.00001
23 -6.1890 2.00210
24 -5.8800 2.04510
25 -5.8352 1.95408
26 -0.0460 0.00000
27 0.1845 0.00000
28 0.5685 0.00000
29 0.6873 0.00000
30 0.7265 0.00000
31 1.2165 0.00000
32 1.3599 0.00000
33 1.4694 0.00000
34 1.6266 0.00000
35 1.6691 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1728 2.00000
2 -23.9352 2.00000
3 -23.6033 2.00000
4 -23.2950 2.00000
5 -14.1367 2.00000
6 -13.4262 2.00000
7 -12.4765 2.00000
8 -11.4812 2.00000
9 -10.4263 2.00000
10 -9.8635 2.00000
11 -9.4217 2.00000
12 -9.2931 2.00000
13 -8.7919 2.00000
14 -8.5838 2.00000
15 -8.4702 2.00000
16 -8.0382 2.00000
17 -7.8529 2.00000
18 -7.3565 2.00000
19 -7.2004 2.00000
20 -7.1048 2.00000
21 -6.7037 2.00000
22 -6.3971 2.00001
23 -6.1901 2.00204
24 -5.8770 2.04148
25 -5.8361 1.95661
26 0.1688 0.00000
27 0.2929 0.00000
28 0.5184 0.00000
29 0.5889 0.00000
30 0.8446 0.00000
31 0.9989 0.00000
32 1.2237 0.00000
33 1.3632 0.00000
34 1.4648 0.00000
35 1.6835 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1728 2.00000
2 -23.9351 2.00000
3 -23.6033 2.00000
4 -23.2949 2.00000
5 -14.1367 2.00000
6 -13.4260 2.00000
7 -12.4768 2.00000
8 -11.4808 2.00000
9 -10.4280 2.00000
10 -9.8632 2.00000
11 -9.4222 2.00000
12 -9.2900 2.00000
13 -8.7922 2.00000
14 -8.5863 2.00000
15 -8.4699 2.00000
16 -8.0377 2.00000
17 -7.8525 2.00000
18 -7.3573 2.00000
19 -7.2006 2.00000
20 -7.1041 2.00000
21 -6.7025 2.00000
22 -6.3953 2.00001
23 -6.1911 2.00200
24 -5.8795 2.04460
25 -5.8320 1.94425
26 -0.0043 0.00000
27 0.3101 0.00000
28 0.5119 0.00000
29 0.6890 0.00000
30 0.8657 0.00000
31 0.9496 0.00000
32 1.3026 0.00000
33 1.4233 0.00000
34 1.5500 0.00000
35 1.6297 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1728 2.00000
2 -23.9353 2.00000
3 -23.6032 2.00000
4 -23.2948 2.00000
5 -14.1371 2.00000
6 -13.4261 2.00000
7 -12.4755 2.00000
8 -11.4812 2.00000
9 -10.4311 2.00000
10 -9.8618 2.00000
11 -9.4157 2.00000
12 -9.2936 2.00000
13 -8.7929 2.00000
14 -8.5900 2.00000
15 -8.4691 2.00000
16 -8.0372 2.00000
17 -7.8486 2.00000
18 -7.3595 2.00000
19 -7.1965 2.00000
20 -7.1066 2.00000
21 -6.7039 2.00000
22 -6.3975 2.00001
23 -6.1887 2.00211
24 -5.8761 2.04031
25 -5.8406 1.96956
26 0.0972 0.00000
27 0.2400 0.00000
28 0.5624 0.00000
29 0.6764 0.00000
30 0.9122 0.00000
31 0.9925 0.00000
32 1.2348 0.00000
33 1.3372 0.00000
34 1.5636 0.00000
35 1.6451 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1724 2.00000
2 -23.9348 2.00000
3 -23.6029 2.00000
4 -23.2945 2.00000
5 -14.1365 2.00000
6 -13.4260 2.00000
7 -12.4764 2.00000
8 -11.4808 2.00000
9 -10.4259 2.00000
10 -9.8635 2.00000
11 -9.4213 2.00000
12 -9.2929 2.00000
13 -8.7912 2.00000
14 -8.5833 2.00000
15 -8.4699 2.00000
16 -8.0384 2.00000
17 -7.8524 2.00000
18 -7.3557 2.00000
19 -7.1992 2.00000
20 -7.1045 2.00000
21 -6.7029 2.00000
22 -6.3962 2.00001
23 -6.1903 2.00204
24 -5.8753 2.03920
25 -5.8367 1.95853
26 0.1509 0.00000
27 0.3426 0.00000
28 0.5838 0.00000
29 0.6015 0.00000
30 0.9123 0.00000
31 1.0586 0.00000
32 1.1186 0.00000
33 1.3255 0.00000
34 1.5190 0.00000
35 1.6067 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
13.675 -16.755 -0.027 -0.016 0.004 0.034 0.020 -0.006
-16.755 20.558 0.034 0.020 -0.006 -0.043 -0.026 0.007
-0.027 0.034 -10.238 0.020 -0.054 12.645 -0.027 0.072
-0.016 0.020 0.020 -10.232 0.058 -0.027 12.636 -0.077
0.004 -0.006 -0.054 0.058 -10.336 0.072 -0.077 12.775
0.034 -0.043 12.645 -0.027 0.072 -15.536 0.036 -0.097
0.020 -0.026 -0.027 12.636 -0.077 0.036 -15.524 0.103
-0.006 0.007 0.072 -0.077 12.775 -0.097 0.103 -15.711
total augmentation occupancy for first ion, spin component: 1
3.029 0.583 0.095 0.055 -0.015 0.038 0.022 -0.006
0.583 0.140 0.087 0.052 -0.015 0.016 0.010 -0.003
0.095 0.087 2.282 -0.044 0.112 0.286 -0.028 0.074
0.055 0.052 -0.044 2.284 -0.114 -0.028 0.280 -0.079
-0.015 -0.015 0.112 -0.114 2.481 0.074 -0.079 0.419
0.038 0.016 0.286 -0.028 0.074 0.040 -0.008 0.021
0.022 0.010 -0.028 0.280 -0.079 -0.008 0.040 -0.022
-0.006 -0.003 0.074 -0.079 0.419 0.021 -0.022 0.079
------------------------ 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 307.32346 971.01679 -402.24686 -60.02238 -145.05123 -534.43026
Hartree 1047.06587 1368.11149 433.93825 -29.46466 -97.80115 -385.21053
E(xc) -204.44687 -203.43455 -204.56964 -0.12915 -0.13847 -0.30864
Local -1943.53128 -2880.28715 -626.72019 78.95330 237.54315 908.15750
n-local 16.03630 15.76926 16.29214 -0.60860 0.20435 0.33090
augment 7.97781 6.01267 8.15458 0.71724 0.21869 0.37246
Kinetic 759.32771 712.80545 764.50259 10.37006 5.26451 10.98147
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7139362 -2.4729771 -3.1160570 -0.1841938 0.2398630 -0.1070996
in kB -4.3482070 -3.9621479 -4.9924759 -0.2951112 0.3843031 -0.1715925
external PRESSURE = -4.4342769 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
-----------------------------------------------------------------------------------------------
-.459E+02 0.155E+03 0.583E+02 0.477E+02 -.166E+03 -.649E+02 -.190E+01 0.109E+02 0.654E+01 -.279E-03 -.912E-03 0.982E-04
-.482E+02 -.663E+02 0.617E+02 0.351E+02 0.659E+02 -.604E+02 0.131E+02 0.494E+00 -.127E+01 -.740E-04 0.202E-03 0.348E-04
0.658E+02 0.824E+02 -.158E+03 -.657E+02 -.901E+02 0.173E+03 -.950E-01 0.769E+01 -.151E+02 -.272E-03 0.188E-04 0.598E-03
0.750E+02 -.109E+03 0.941E+02 -.570E+02 0.878E+02 -.120E+03 -.180E+02 0.211E+02 0.262E+02 0.430E-03 -.575E-03 0.459E-03
0.810E+02 0.154E+03 0.812E+01 -.832E+02 -.157E+03 -.843E+01 0.225E+01 0.274E+01 0.298E+00 0.130E-03 0.172E-03 0.322E-03
-.155E+03 0.704E+02 0.407E+02 0.158E+03 -.715E+02 -.410E+02 -.382E+01 0.104E+01 0.440E+00 -.850E-04 -.876E-03 0.144E-03
0.618E+02 -.753E+02 -.152E+03 -.626E+02 0.773E+02 0.155E+03 0.883E+00 -.190E+01 -.275E+01 0.252E-04 -.233E-03 -.137E-03
-.469E+02 -.142E+03 0.462E+02 0.475E+02 0.145E+03 -.468E+02 -.487E+00 -.368E+01 0.524E+00 -.364E-04 0.829E-03 -.262E-04
0.185E+01 0.447E+02 -.247E+02 -.147E+01 -.472E+02 0.264E+02 -.377E+00 0.261E+01 -.170E+01 0.104E-04 -.101E-03 0.677E-04
0.383E+02 0.215E+02 0.316E+02 -.405E+02 -.218E+02 -.337E+02 0.226E+01 0.318E+00 0.214E+01 -.246E-04 -.270E-04 -.858E-05
-.265E+02 0.227E+02 0.418E+02 0.277E+02 -.240E+02 -.447E+02 -.105E+01 0.124E+01 0.278E+01 0.665E-04 -.185E-03 -.106E-03
-.420E+02 0.106E+02 -.278E+02 0.443E+02 -.109E+02 0.302E+02 -.217E+01 0.221E+00 -.233E+01 0.115E-03 -.769E-04 0.983E-04
0.410E+02 -.687E+01 -.314E+02 -.439E+02 0.692E+01 0.329E+02 0.283E+01 -.408E-01 -.141E+01 0.123E-04 -.406E-04 0.920E-05
-.204E+02 -.245E+02 -.414E+02 0.226E+02 0.258E+02 0.433E+02 -.219E+01 -.125E+01 -.190E+01 -.266E-04 0.305E-04 -.346E-05
0.170E+02 -.342E+02 0.164E+01 -.198E+02 0.358E+02 -.810E+00 0.264E+01 -.155E+01 -.815E+00 -.575E-04 0.180E-03 0.491E-04
-.125E+02 -.180E+02 0.401E+02 0.131E+02 0.184E+02 -.431E+02 -.636E+00 -.485E+00 0.299E+01 0.248E-04 0.158E-03 -.105E-03
-.319E+02 -.247E+02 -.151E+02 0.343E+02 0.257E+02 0.168E+02 -.235E+01 -.104E+01 -.170E+01 -.132E-04 0.976E-04 0.190E-04
0.522E+02 -.920E+02 0.121E+02 -.561E+02 0.994E+02 -.129E+02 0.381E+01 -.734E+01 0.728E+00 0.177E-03 -.223E-03 0.950E-04
-----------------------------------------------------------------------------------------------
0.532E+01 -.310E+02 -.137E+02 -.355E-13 0.142E-13 0.764E-13 -.531E+01 0.310E+02 0.137E+02 0.123E-03 -.156E-02 0.161E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67514 2.61963 4.91276 -0.108322 -0.064919 0.034191
5.58779 5.04772 4.27545 -0.015769 0.135256 -0.035688
2.83090 3.48799 6.72106 0.034753 -0.039187 0.010448
2.35766 5.79920 5.52497 -0.033841 -0.092121 0.219930
3.26138 2.30374 5.67646 -0.024364 -0.110821 -0.014444
5.99272 3.48350 4.47439 -0.147087 -0.055926 0.060548
2.39974 5.03914 7.00421 0.050321 0.111098 -0.142243
5.81648 6.65345 4.01130 0.098128 -0.020613 -0.041253
3.43853 1.05812 6.48189 -0.004178 0.080663 -0.073541
2.18371 2.14432 4.65423 0.092231 -0.004867 0.014000
6.48127 2.91730 3.19697 0.066601 -0.030946 -0.117470
7.00389 3.38116 5.55300 0.130755 -0.020135 0.088276
1.06722 5.06788 7.66365 -0.083748 0.004667 0.005076
3.42804 5.63755 7.89862 0.029863 0.039133 -0.001009
4.58685 7.39180 4.38795 -0.086261 0.041820 0.012172
6.12462 6.88649 2.56919 -0.008413 -0.001454 -0.006294
6.95841 7.15085 4.83406 0.029155 -0.005592 0.019548
1.90651 6.65532 5.47042 -0.019825 0.033945 -0.032246
-----------------------------------------------------------------------------------
total drift: 0.017377 0.001693 -0.006487
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3365897064 eV
energy without entropy= -90.3614885440 energy(sigma->0) = -90.34488932
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.985 0.004 4.222
2 1.230 2.987 0.004 4.222
3 1.233 2.984 0.005 4.222
4 1.245 2.944 0.010 4.199
5 0.668 0.953 0.311 1.933
6 0.670 0.965 0.319 1.954
7 0.674 0.961 0.301 1.936
8 0.686 0.980 0.206 1.873
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 9.16 15.77 1.16 26.09
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.550
User time (sec): 161.671
System time (sec): 0.880
Elapsed time (sec): 162.764
Maximum memory used (kb): 898332.
Average memory used (kb): N/A
Minor page faults: 155272
Major page faults: 0
Voluntary context switches: 4848