iterations/neb0_image05_iter143_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 03:09:17
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.231 0.484- 5 1.64 6 1.64
2 0.535 0.488 0.457- 6 1.65 8 1.67
3 0.311 0.363 0.657- 7 1.63 5 1.65
4 0.280 0.586 0.520- 18 0.97 7 1.68
5 0.332 0.225 0.568- 10 1.49 9 1.50 1 1.64 3 1.65
6 0.596 0.334 0.454- 12 1.49 11 1.49 1 1.64 2 1.65
7 0.271 0.519 0.674- 13 1.51 14 1.51 3 1.63 4 1.68
8 0.529 0.653 0.433- 16 1.49 17 1.51 15 1.55 2 1.67
9 0.332 0.109 0.662- 5 1.50
10 0.221 0.212 0.470- 5 1.49
11 0.651 0.296 0.321- 6 1.49
12 0.700 0.324 0.559- 6 1.49
13 0.128 0.531 0.719- 7 1.51
14 0.370 0.586 0.766- 7 1.51
15 0.436 0.767 0.480- 8 1.55
16 0.518 0.663 0.284- 8 1.49
17 0.652 0.703 0.505- 8 1.51
18 0.278 0.683 0.518- 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)
0.472377810 0.230657310 0.483528810
0.535452820 0.487926380 0.457390390
0.311469030 0.362528190 0.657191210
0.280457370 0.585641410 0.520314610
0.332319360 0.225169940 0.567733130
0.595523370 0.334414100 0.453733660
0.270643550 0.518966840 0.674192440
0.528800190 0.652793380 0.432500330
0.332167510 0.109332720 0.662403310
0.220530900 0.212443150 0.469786100
0.650558400 0.296305290 0.321000990
0.699607650 0.323674490 0.559254830
0.127526900 0.531108760 0.719423260
0.370035950 0.585951740 0.766131570
0.435529920 0.767209800 0.479755090
0.518038170 0.662883470 0.284314090
0.651518550 0.702835870 0.504647630
0.277528590 0.682675070 0.517756600
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)
0.47237781 0.23065731 0.48352881
0.53545282 0.48792638 0.45739039
0.31146903 0.36252819 0.65719121
0.28045737 0.58564141 0.52031461
0.33231936 0.22516994 0.56773313
0.59552337 0.33441410 0.45373366
0.27064355 0.51896684 0.67419244
0.52880019 0.65279338 0.43250033
0.33216751 0.10933272 0.66240331
0.22053090 0.21244315 0.46978610
0.65055840 0.29630529 0.32100099
0.69960765 0.32367449 0.55925483
0.12752690 0.53110876 0.71942326
0.37003595 0.58595174 0.76613157
0.43552992 0.76720980 0.47975509
0.51803817 0.66288347 0.28431409
0.65151855 0.70283587 0.50464763
0.27752859 0.68267507 0.51775660
position of ions in cartesian coordinates (Angst):
4.72377810 2.30657310 4.83528810
5.35452820 4.87926380 4.57390390
3.11469030 3.62528190 6.57191210
2.80457370 5.85641410 5.20314610
3.32319360 2.25169940 5.67733130
5.95523370 3.34414100 4.53733660
2.70643550 5.18966840 6.74192440
5.28800190 6.52793380 4.32500330
3.32167510 1.09332720 6.62403310
2.20530900 2.12443150 4.69786100
6.50558400 2.96305290 3.21000990
6.99607650 3.23674490 5.59254830
1.27526900 5.31108760 7.19423260
3.70035950 5.85951740 7.66131570
4.35529920 7.67209800 4.79755090
5.18038170 6.62883470 2.84314090
6.51518550 7.02835870 5.04647630
2.77528590 6.82675070 5.17756600
--------------------------------------------------------------------------------------------------------
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 1339
Maximum index for augmentation-charges 4062 (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 : 640
total energy-change (2. order) : 0.3661447E+03 (-0.1433398E+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 = 1071.07250018
-Hartree energ DENC = -2866.79416321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09749759
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01846763
eigenvalues EBANDS = -270.93743572
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.14474920 eV
energy without entropy = 366.16321683 energy(sigma->0) = 366.15090507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3634904E+03 (-0.3502316E+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 = 1071.07250018
-Hartree energ DENC = -2866.79416321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09749759
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00882215
eigenvalues EBANDS = -634.45508385
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.65439084 eV
energy without entropy = 2.64556870 energy(sigma->0) = 2.65145013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9724529E+02 (-0.9687706E+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 = 1071.07250018
-Hartree energ DENC = -2866.79416321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09749759
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01623173
eigenvalues EBANDS = -731.70778240
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.59089812 eV
energy without entropy = -94.60712985 energy(sigma->0) = -94.59630870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.4719892E+01 (-0.4707085E+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 = 1071.07250018
-Hartree energ DENC = -2866.79416321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09749759
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01359412
eigenvalues EBANDS = -736.42503656
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.31078989 eV
energy without entropy = -99.32438401 energy(sigma->0) = -99.31532126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9892582E-01 (-0.9888960E-01)
number of electron 50.0000045 magnetization
augmentation part 2.6730429 magnetization
Broyden mixing:
rms(total) = 0.21999E+01 rms(broyden)= 0.21988E+01
rms(prec ) = 0.27092E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.07250018
-Hartree energ DENC = -2866.79416321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09749759
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01342166
eigenvalues EBANDS = -736.52378991
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.40971571 eV
energy without entropy = -99.42313736 energy(sigma->0) = -99.41418959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) : 0.8500646E+01 (-0.3017653E+01)
number of electron 50.0000039 magnetization
augmentation part 2.1147178 magnetization
Broyden mixing:
rms(total) = 0.11448E+01 rms(broyden)= 0.11444E+01
rms(prec ) = 0.12799E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1699
1.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.07250018
-Hartree energ DENC = -2968.48720066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.71514464
PAW double counting = 3068.29144004 -3006.66333413
entropy T*S EENTRO = 0.02816212
eigenvalues EBANDS = -631.50093322
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.90906983 eV
energy without entropy = -90.93723195 energy(sigma->0) = -90.91845721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7935331E+00 (-0.1846628E+00)
number of electron 50.0000042 magnetization
augmentation part 2.0243633 magnetization
Broyden mixing:
rms(total) = 0.47765E+00 rms(broyden)= 0.47754E+00
rms(prec ) = 0.58635E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2491
1.1500 1.3482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.07250018
-Hartree energ DENC = -2994.55375708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.75296342
PAW double counting = 4633.06776176 -4571.54607420
entropy T*S EENTRO = 0.02815643
eigenvalues EBANDS = -606.57223845
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11553675 eV
energy without entropy = -90.14369318 energy(sigma->0) = -90.12492222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3718615E+00 (-0.5311097E-01)
number of electron 50.0000039 magnetization
augmentation part 2.0482095 magnetization
Broyden mixing:
rms(total) = 0.18077E+00 rms(broyden)= 0.18072E+00
rms(prec ) = 0.24875E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4092
2.1043 1.0617 1.0617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.07250018
-Hartree energ DENC = -3008.91519166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.90428527
PAW double counting = 5274.35030841 -5212.82100782
entropy T*S EENTRO = 0.02724214
eigenvalues EBANDS = -592.99696299
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.74367527 eV
energy without entropy = -89.77091741 energy(sigma->0) = -89.75275598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) : 0.9402623E-01 (-0.1416208E-01)
number of electron 50.0000040 magnetization
augmentation part 2.0527090 magnetization
Broyden mixing:
rms(total) = 0.57363E-01 rms(broyden)= 0.57268E-01
rms(prec ) = 0.10685E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3292
2.2706 1.1163 1.1163 0.8136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.07250018
-Hartree energ DENC = -3023.60377582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.82577473
PAW double counting = 5576.11054669 -5514.62937744
entropy T*S EENTRO = 0.02646799
eigenvalues EBANDS = -579.08693656
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.64964903 eV
energy without entropy = -89.67611702 energy(sigma->0) = -89.65847170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1380895E-01 (-0.4086225E-02)
number of electron 50.0000040 magnetization
augmentation part 2.0458150 magnetization
Broyden mixing:
rms(total) = 0.35301E-01 rms(broyden)= 0.35291E-01
rms(prec ) = 0.70262E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3205
2.2438 1.5505 1.0012 1.0012 0.8057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.07250018
-Hartree energ DENC = -3030.18891197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.13624818
PAW double counting = 5624.45084529 -5562.98791564
entropy T*S EENTRO = 0.02568508
eigenvalues EBANDS = -572.77944240
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.63584008 eV
energy without entropy = -89.66152517 energy(sigma->0) = -89.64440178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.2355527E-03 (-0.1115477E-02)
number of electron 50.0000040 magnetization
augmentation part 2.0428865 magnetization
Broyden mixing:
rms(total) = 0.22131E-01 rms(broyden)= 0.22106E-01
rms(prec ) = 0.48876E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4029
2.3491 2.3491 1.0454 1.0454 0.8141 0.8141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.07250018
-Hartree energ DENC = -3034.21990231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24065532
PAW double counting = 5597.35916080 -5535.88099912
entropy T*S EENTRO = 0.02575390
eigenvalues EBANDS = -568.86839560
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.63607564 eV
energy without entropy = -89.66182954 energy(sigma->0) = -89.64466027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2237182E-02 (-0.3925687E-03)
number of electron 50.0000040 magnetization
augmentation part 2.0442533 magnetization
Broyden mixing:
rms(total) = 0.11328E-01 rms(broyden)= 0.11297E-01
rms(prec ) = 0.28743E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4243
2.5838 2.5838 1.1344 1.1344 0.9697 0.7819 0.7819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.07250018
-Hartree energ DENC = -3037.66484482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31266663
PAW double counting = 5565.25564664 -5503.75544800
entropy T*S EENTRO = 0.02585640
eigenvalues EBANDS = -565.51984105
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.63831282 eV
energy without entropy = -89.66416922 energy(sigma->0) = -89.64693162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.2995172E-02 (-0.1675138E-03)
number of electron 50.0000040 magnetization
augmentation part 2.0452451 magnetization
Broyden mixing:
rms(total) = 0.10153E-01 rms(broyden)= 0.10147E-01
rms(prec ) = 0.20333E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5408
3.0461 2.4214 2.0804 1.1272 1.1272 0.9799 0.7723 0.7723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.07250018
-Hartree energ DENC = -3039.45292093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33769663
PAW double counting = 5552.04001197 -5490.52834124
entropy T*S EENTRO = 0.02575074
eigenvalues EBANDS = -563.77115654
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.64130799 eV
energy without entropy = -89.66705873 energy(sigma->0) = -89.64989157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 686
total energy-change (2. order) :-0.5114619E-02 (-0.3170818E-03)
number of electron 50.0000040 magnetization
augmentation part 2.0429462 magnetization
Broyden mixing:
rms(total) = 0.88211E-02 rms(broyden)= 0.88060E-02
rms(prec ) = 0.13940E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5746
4.0110 2.5361 2.2316 1.0888 1.0888 0.7801 0.7801 0.8921 0.7632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.07250018
-Hartree energ DENC = -3041.90222688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39176867
PAW double counting = 5560.44050515 -5498.92991681
entropy T*S EENTRO = 0.02575938
eigenvalues EBANDS = -561.37996349
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.64642261 eV
energy without entropy = -89.67218199 energy(sigma->0) = -89.65500907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.9020317E-03 (-0.4384641E-04)
number of electron 50.0000040 magnetization
augmentation part 2.0436465 magnetization
Broyden mixing:
rms(total) = 0.54847E-02 rms(broyden)= 0.54815E-02
rms(prec ) = 0.86830E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5812
4.1599 2.5542 2.3265 1.0416 1.0416 1.1267 1.1267 0.9254 0.7547 0.7547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.07250018
-Hartree energ DENC = -3041.93655665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37734786
PAW double counting = 5554.20565039 -5492.69173530
entropy T*S EENTRO = 0.02571467
eigenvalues EBANDS = -561.33539699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.64732464 eV
energy without entropy = -89.67303931 energy(sigma->0) = -89.65589620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 711
total energy-change (2. order) :-0.2357730E-02 (-0.1240913E-03)
number of electron 50.0000040 magnetization
augmentation part 2.0446559 magnetization
Broyden mixing:
rms(total) = 0.44216E-02 rms(broyden)= 0.44166E-02
rms(prec ) = 0.65576E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6364
5.2809 2.6161 2.2696 1.0077 1.0077 1.2082 1.1073 1.1073 0.7530 0.7530
0.8891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.07250018
-Hartree energ DENC = -3042.12790503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37233400
PAW double counting = 5552.07509731 -5490.56160255
entropy T*S EENTRO = 0.02574558
eigenvalues EBANDS = -561.14100305
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.64968237 eV
energy without entropy = -89.67542795 energy(sigma->0) = -89.65826423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.9168358E-03 (-0.1831720E-04)
number of electron 50.0000040 magnetization
augmentation part 2.0444195 magnetization
Broyden mixing:
rms(total) = 0.38071E-02 rms(broyden)= 0.38059E-02
rms(prec ) = 0.52632E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6570
5.7294 2.6743 2.2502 1.8723 1.0929 1.0929 0.9236 0.9236 0.7591 0.7591
0.9031 0.9031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.07250018
-Hartree energ DENC = -3042.15363053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36798752
PAW double counting = 5551.67669900 -5490.16394170
entropy T*S EENTRO = 0.02573086
eigenvalues EBANDS = -561.11109573
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.65059921 eV
energy without entropy = -89.67633007 energy(sigma->0) = -89.65917616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) :-0.7850998E-03 (-0.1459617E-04)
number of electron 50.0000040 magnetization
augmentation part 2.0445178 magnetization
Broyden mixing:
rms(total) = 0.16078E-02 rms(broyden)= 0.16066E-02
rms(prec ) = 0.24338E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8070
6.8532 3.2910 2.4846 2.1003 1.0203 1.0203 1.2061 1.0875 1.0875 0.7552
0.7552 0.9148 0.9148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.07250018
-Hartree energ DENC = -3042.16395000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36462046
PAW double counting = 5552.17299991 -5490.65983497
entropy T*S EENTRO = 0.02572692
eigenvalues EBANDS = -561.09859800
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.65138431 eV
energy without entropy = -89.67711123 energy(sigma->0) = -89.65995995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) :-0.5420267E-03 (-0.8747925E-05)
number of electron 50.0000040 magnetization
augmentation part 2.0442808 magnetization
Broyden mixing:
rms(total) = 0.67908E-03 rms(broyden)= 0.67728E-03
rms(prec ) = 0.99627E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8317
7.2267 3.6945 2.5581 2.2298 1.4412 0.9838 0.9838 1.0653 1.0653 1.0032
0.9397 0.9397 0.7560 0.7560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.07250018
-Hartree energ DENC = -3042.17556716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36473977
PAW double counting = 5554.16803264 -5492.65515149
entropy T*S EENTRO = 0.02572077
eigenvalues EBANDS = -561.08735225
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.65192633 eV
energy without entropy = -89.67764710 energy(sigma->0) = -89.66049992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 509
total energy-change (2. order) :-0.1758840E-03 (-0.1507211E-05)
number of electron 50.0000040 magnetization
augmentation part 2.0442502 magnetization
Broyden mixing:
rms(total) = 0.90495E-03 rms(broyden)= 0.90476E-03
rms(prec ) = 0.11504E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8848
7.5302 3.9524 2.5109 2.5109 1.9581 1.0279 1.0279 1.0914 1.0914 1.2316
0.7557 0.7557 1.0318 0.8984 0.8984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.07250018
-Hartree energ DENC = -3042.16600430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36442091
PAW double counting = 5554.56056914 -5493.04752245
entropy T*S EENTRO = 0.02571950
eigenvalues EBANDS = -561.09693638
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.65210222 eV
energy without entropy = -89.67782171 energy(sigma->0) = -89.66067538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 444
total energy-change (2. order) :-0.8508977E-04 (-0.1064489E-05)
number of electron 50.0000040 magnetization
augmentation part 2.0441713 magnetization
Broyden mixing:
rms(total) = 0.60294E-03 rms(broyden)= 0.60290E-03
rms(prec ) = 0.77609E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8945
7.7139 4.3882 2.6294 2.6294 1.8674 1.6235 1.0106 1.0106 1.0810 1.0810
0.7557 0.7557 0.9978 0.9978 0.8845 0.8845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.07250018
-Hartree energ DENC = -3042.16849952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36488499
PAW double counting = 5554.31340796 -5492.80049861
entropy T*S EENTRO = 0.02572281
eigenvalues EBANDS = -561.09485633
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.65218731 eV
energy without entropy = -89.67791012 energy(sigma->0) = -89.66076158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1860747E-04 (-0.1034741E-05)
number of electron 50.0000040 magnetization
augmentation part 2.0441782 magnetization
Broyden mixing:
rms(total) = 0.28344E-03 rms(broyden)= 0.28276E-03
rms(prec ) = 0.34899E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8582
7.7465 4.5005 2.6178 2.6178 1.8348 1.8348 1.0106 1.0106 1.1450 1.1450
1.0638 1.0638 0.7562 0.7562 0.8742 0.8742 0.7375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.07250018
-Hartree energ DENC = -3042.16080605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36450298
PAW double counting = 5553.91281942 -5492.39986564
entropy T*S EENTRO = 0.02572350
eigenvalues EBANDS = -561.10223150
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.65220591 eV
energy without entropy = -89.67792941 energy(sigma->0) = -89.66078041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.5938504E-05 (-0.3649967E-06)
number of electron 50.0000040 magnetization
augmentation part 2.0441782 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.07250018
-Hartree energ DENC = -3042.15549021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36416419
PAW double counting = 5553.62368078 -5492.11063578
entropy T*S EENTRO = 0.02572234
eigenvalues EBANDS = -561.10730455
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.65221185 eV
energy without entropy = -89.67793419 energy(sigma->0) = -89.66078597
--------------------------------------------------------------------------------------------------------
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 -79.6751 2 -79.4266 3 -79.7227 4 -79.7505 5 -93.1488
6 -93.0640 7 -93.1910 8 -92.8985 9 -39.6614 10 -39.5568
11 -39.6395 12 -39.5711 13 -39.6569 14 -39.7383 15 -39.5250
16 -39.5895 17 -39.3093 18 -44.0165
E-fermi : -5.6530 XC(G=0): -2.6200 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3578 2.00000
2 -24.0113 2.00000
3 -23.5800 2.00000
4 -23.2132 2.00000
5 -14.0686 2.00000
6 -13.3676 2.00000
7 -12.5843 2.00000
8 -11.4253 2.00000
9 -10.5622 2.00000
10 -9.9128 2.00000
11 -9.5592 2.00000
12 -9.2762 2.00000
13 -8.8654 2.00000
14 -8.6376 2.00000
15 -8.5449 2.00000
16 -8.1850 2.00000
17 -7.7456 2.00000
18 -7.6088 2.00000
19 -7.2170 2.00000
20 -7.0523 2.00000
21 -6.8403 2.00000
22 -6.1800 2.00124
23 -6.1058 2.00623
24 -5.8231 2.00367
25 -5.8174 1.99089
26 -0.2108 0.00000
27 -0.0219 0.00000
28 0.3530 0.00000
29 0.5729 0.00000
30 1.0481 0.00000
31 1.1929 0.00000
32 1.2468 0.00000
33 1.4802 0.00000
34 1.5584 0.00000
35 1.6286 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3583 2.00000
2 -24.0118 2.00000
3 -23.5805 2.00000
4 -23.2137 2.00000
5 -14.0689 2.00000
6 -13.3680 2.00000
7 -12.5847 2.00000
8 -11.4259 2.00000
9 -10.5612 2.00000
10 -9.9137 2.00000
11 -9.5588 2.00000
12 -9.2794 2.00000
13 -8.8653 2.00000
14 -8.6377 2.00000
15 -8.5445 2.00000
16 -8.1853 2.00000
17 -7.7462 2.00000
18 -7.6091 2.00000
19 -7.2182 2.00000
20 -7.0539 2.00000
21 -6.8411 2.00000
22 -6.1804 2.00123
23 -6.1078 2.00599
24 -5.8243 2.00634
25 -5.8189 1.99436
26 -0.2127 0.00000
27 0.1368 0.00000
28 0.4164 0.00000
29 0.6780 0.00000
30 0.7650 0.00000
31 1.0681 0.00000
32 1.2112 0.00000
33 1.3124 0.00000
34 1.4633 0.00000
35 1.7166 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3584 2.00000
2 -24.0117 2.00000
3 -23.5804 2.00000
4 -23.2137 2.00000
5 -14.0678 2.00000
6 -13.3677 2.00000
7 -12.5880 2.00000
8 -11.4259 2.00000
9 -10.5533 2.00000
10 -9.9156 2.00000
11 -9.5686 2.00000
12 -9.2791 2.00000
13 -8.8633 2.00000
14 -8.6374 2.00000
15 -8.5441 2.00000
16 -8.1833 2.00000
17 -7.7503 2.00000
18 -7.6076 2.00000
19 -7.2179 2.00000
20 -7.0440 2.00000
21 -6.8389 2.00000
22 -6.1855 2.00109
23 -6.1133 2.00537
24 -5.8312 2.01962
25 -5.8067 1.96316
26 -0.1569 0.00000
27 0.0500 0.00000
28 0.3406 0.00000
29 0.6105 0.00000
30 0.8975 0.00000
31 0.9303 0.00000
32 1.2317 0.00000
33 1.3466 0.00000
34 1.6334 0.00000
35 1.7753 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3583 2.00000
2 -24.0118 2.00000
3 -23.5805 2.00000
4 -23.2137 2.00000
5 -14.0688 2.00000
6 -13.3679 2.00000
7 -12.5846 2.00000
8 -11.4260 2.00000
9 -10.5622 2.00000
10 -9.9135 2.00000
11 -9.5597 2.00000
12 -9.2767 2.00000
13 -8.8660 2.00000
14 -8.6377 2.00000
15 -8.5455 2.00000
16 -8.1857 2.00000
17 -7.7464 2.00000
18 -7.6098 2.00000
19 -7.2168 2.00000
20 -7.0528 2.00000
21 -6.8413 2.00000
22 -6.1815 2.00120
23 -6.1050 2.00632
24 -5.8244 2.00654
25 -5.8186 1.99376
26 -0.2074 0.00000
27 0.0272 0.00000
28 0.4580 0.00000
29 0.6510 0.00000
30 0.6692 0.00000
31 1.2623 0.00000
32 1.3111 0.00000
33 1.4191 0.00000
34 1.5644 0.00000
35 1.6231 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3583 2.00000
2 -24.0119 2.00000
3 -23.5804 2.00000
4 -23.2137 2.00000
5 -14.0678 2.00000
6 -13.3678 2.00000
7 -12.5881 2.00000
8 -11.4260 2.00000
9 -10.5521 2.00000
10 -9.9160 2.00000
11 -9.5678 2.00000
12 -9.2819 2.00000
13 -8.8627 2.00000
14 -8.6371 2.00000
15 -8.5432 2.00000
16 -8.1831 2.00000
17 -7.7503 2.00000
18 -7.6071 2.00000
19 -7.2181 2.00000
20 -7.0447 2.00000
21 -6.8391 2.00000
22 -6.1853 2.00109
23 -6.1146 2.00523
24 -5.8283 2.01419
25 -5.8109 1.97459
26 -0.1625 0.00000
27 0.2338 0.00000
28 0.4518 0.00000
29 0.5139 0.00000
30 0.8253 0.00000
31 1.0184 0.00000
32 1.1668 0.00000
33 1.2665 0.00000
34 1.3879 0.00000
35 1.5370 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3584 2.00000
2 -24.0118 2.00000
3 -23.5804 2.00000
4 -23.2137 2.00000
5 -14.0678 2.00000
6 -13.3677 2.00000
7 -12.5880 2.00000
8 -11.4260 2.00000
9 -10.5530 2.00000
10 -9.9158 2.00000
11 -9.5687 2.00000
12 -9.2791 2.00000
13 -8.8635 2.00000
14 -8.6370 2.00000
15 -8.5441 2.00000
16 -8.1833 2.00000
17 -7.7504 2.00000
18 -7.6078 2.00000
19 -7.2168 2.00000
20 -7.0438 2.00000
21 -6.8395 2.00000
22 -6.1863 2.00107
23 -6.1117 2.00554
24 -5.8310 2.01931
25 -5.8079 1.96641
26 -0.1684 0.00000
27 0.0763 0.00000
28 0.4185 0.00000
29 0.6573 0.00000
30 0.8532 0.00000
31 0.9599 0.00000
32 1.2706 0.00000
33 1.3706 0.00000
34 1.4471 0.00000
35 1.6025 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3583 2.00000
2 -24.0117 2.00000
3 -23.5804 2.00000
4 -23.2137 2.00000
5 -14.0689 2.00000
6 -13.3679 2.00000
7 -12.5847 2.00000
8 -11.4258 2.00000
9 -10.5609 2.00000
10 -9.9140 2.00000
11 -9.5588 2.00000
12 -9.2795 2.00000
13 -8.8655 2.00000
14 -8.6373 2.00000
15 -8.5446 2.00000
16 -8.1854 2.00000
17 -7.7464 2.00000
18 -7.6091 2.00000
19 -7.2171 2.00000
20 -7.0536 2.00000
21 -6.8414 2.00000
22 -6.1812 2.00121
23 -6.1061 2.00619
24 -5.8259 2.00944
25 -5.8184 1.99324
26 -0.2216 0.00000
27 0.1482 0.00000
28 0.5414 0.00000
29 0.7331 0.00000
30 0.8419 0.00000
31 0.9323 0.00000
32 1.2219 0.00000
33 1.2705 0.00000
34 1.4184 0.00000
35 1.5497 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3579 2.00000
2 -24.0113 2.00000
3 -23.5800 2.00000
4 -23.2133 2.00000
5 -14.0676 2.00000
6 -13.3676 2.00000
7 -12.5878 2.00000
8 -11.4254 2.00000
9 -10.5516 2.00000
10 -9.9158 2.00000
11 -9.5676 2.00000
12 -9.2816 2.00000
13 -8.8626 2.00000
14 -8.6363 2.00000
15 -8.5429 2.00000
16 -8.1827 2.00000
17 -7.7501 2.00000
18 -7.6066 2.00000
19 -7.2167 2.00000
20 -7.0440 2.00000
21 -6.8389 2.00000
22 -6.1855 2.00109
23 -6.1123 2.00547
24 -5.8274 2.01257
25 -5.8115 1.97634
26 -0.1796 0.00000
27 0.2374 0.00000
28 0.4901 0.00000
29 0.5659 0.00000
30 0.9702 0.00000
31 1.0871 0.00000
32 1.0999 0.00000
33 1.2821 0.00000
34 1.3838 0.00000
35 1.5827 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 -16.756 -0.046 -0.028 0.008 0.057 0.035 -0.010
-16.756 20.560 0.058 0.035 -0.010 -0.073 -0.044 0.013
-0.046 0.058 -10.256 0.011 -0.047 12.669 -0.015 0.063
-0.028 0.035 0.011 -10.243 0.055 -0.015 12.652 -0.073
0.008 -0.010 -0.047 0.055 -10.338 0.063 -0.073 12.779
0.057 -0.073 12.669 -0.015 0.063 -15.569 0.020 -0.084
0.035 -0.044 -0.015 12.652 -0.073 0.020 -15.547 0.099
-0.010 0.013 0.063 -0.073 12.779 -0.084 0.099 -15.718
total augmentation occupancy for first ion, spin component: 1
3.018 0.577 0.164 0.092 -0.030 0.066 0.037 -0.012
0.577 0.142 0.148 0.089 -0.027 0.030 0.017 -0.006
0.164 0.148 2.296 -0.027 0.093 0.296 -0.016 0.064
0.092 0.089 -0.027 2.281 -0.106 -0.016 0.281 -0.074
-0.030 -0.027 0.093 -0.106 2.462 0.064 -0.074 0.409
0.066 0.030 0.296 -0.016 0.064 0.043 -0.005 0.018
0.037 0.017 -0.016 0.281 -0.074 -0.005 0.040 -0.021
-0.012 -0.006 0.064 -0.074 0.409 0.018 -0.021 0.076
------------------------ 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 242.41359 1283.75977 -455.10299 -79.79967 -93.24553 -563.16114
Hartree 995.36213 1636.02888 410.77358 -52.83991 -73.73536 -399.99092
E(xc) -204.05752 -202.94193 -204.35572 -0.00344 -0.06511 -0.40766
Local -1831.46745 -3454.82480 -551.12248 129.51050 164.73172 949.84381
n-local 14.55567 15.64382 15.59691 -1.25921 1.07601 1.68683
augment 8.32859 5.52650 8.16844 0.41678 -0.08961 0.31965
Kinetic 765.10109 703.68569 764.88818 5.56974 -0.15903 10.42499
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2308448 -5.5890186 -3.6210359 1.5947907 -1.4869157 -1.2844504
in kB -3.5742089 -8.9545989 -5.8015416 2.5551376 -2.3823026 -2.0579173
external PRESSURE = -6.1101165 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
-----------------------------------------------------------------------------------------------
-.533E+02 0.199E+03 0.799E+02 0.566E+02 -.218E+03 -.911E+02 -.329E+01 0.184E+02 0.114E+02 -.294E-03 -.981E-03 -.440E-04
-.990E+02 -.582E+02 0.560E+02 0.896E+02 0.568E+02 -.516E+02 0.939E+01 0.157E+01 -.433E+01 0.344E-04 0.165E-03 -.130E-03
0.725E+02 0.726E+02 -.176E+03 -.680E+02 -.784E+02 0.190E+03 -.447E+01 0.540E+01 -.134E+02 -.153E-03 -.288E-03 0.491E-03
0.136E+03 -.949E+02 0.999E+02 -.134E+03 0.683E+02 -.126E+03 -.240E+01 0.264E+02 0.266E+02 0.767E-04 0.370E-04 0.374E-03
0.104E+03 0.153E+03 -.156E+02 -.107E+03 -.156E+03 0.147E+02 0.207E+01 0.277E+01 0.111E+01 0.103E-02 0.160E-05 -.377E-03
-.176E+03 0.584E+02 0.531E+02 0.179E+03 -.597E+02 -.533E+02 -.351E+01 0.193E+01 0.211E+00 -.566E-03 -.222E-02 0.788E-04
0.837E+02 -.861E+02 -.159E+03 -.847E+02 0.877E+02 0.160E+03 0.866E+00 -.133E+01 -.161E+01 -.272E-04 -.452E-03 0.730E-03
-.515E+02 -.147E+03 0.522E+02 0.563E+02 0.152E+03 -.555E+02 -.429E+01 -.488E+01 0.341E+01 -.375E-04 0.179E-02 -.210E-03
0.841E+01 0.413E+02 -.302E+02 -.832E+01 -.436E+02 0.321E+02 0.246E-01 0.242E+01 -.199E+01 0.417E-04 -.532E-04 0.285E-05
0.427E+02 0.207E+02 0.289E+02 -.450E+02 -.209E+02 -.309E+02 0.235E+01 0.261E+00 0.208E+01 0.550E-04 -.339E-04 -.193E-04
-.300E+02 0.164E+02 0.438E+02 0.312E+02 -.172E+02 -.467E+02 -.118E+01 0.851E+00 0.284E+01 0.183E-04 -.151E-03 -.114E-03
-.456E+02 0.105E+02 -.264E+02 0.478E+02 -.107E+02 0.288E+02 -.222E+01 0.208E+00 -.225E+01 0.489E-04 -.940E-04 0.692E-04
0.458E+02 -.102E+02 -.264E+02 -.484E+02 0.104E+02 0.274E+02 0.294E+01 -.239E+00 -.869E+00 0.184E-04 -.206E-04 0.709E-04
-.174E+02 -.261E+02 -.448E+02 0.191E+02 0.273E+02 0.466E+02 -.203E+01 -.133E+01 -.185E+01 -.305E-04 0.368E-04 0.333E-04
0.407E+01 -.422E+02 -.355E+00 -.537E+01 0.436E+02 0.108E+01 0.138E+01 -.214E+01 -.741E+00 0.505E-04 0.124E-03 -.465E-05
-.445E+01 -.182E+02 0.471E+02 0.441E+01 0.186E+02 -.502E+02 0.275E+00 -.167E+00 0.310E+01 0.394E-04 0.167E-03 -.605E-04
-.377E+02 -.268E+02 -.132E+02 0.401E+02 0.277E+02 0.142E+02 -.237E+01 -.999E+00 -.150E+01 -.646E-04 0.133E-03 -.428E-04
0.230E+02 -.103E+03 0.857E+01 -.233E+02 0.111E+03 -.912E+01 0.198E+00 -.827E+01 0.479E+00 0.696E-04 0.644E-03 0.360E-04
-----------------------------------------------------------------------------------------------
0.623E+01 -.409E+02 -.227E+02 0.888E-13 -.156E-12 0.444E-13 -.626E+01 0.409E+02 0.227E+02 0.308E-03 -.119E-02 0.883E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72378 2.30657 4.83529 0.007110 -0.229719 0.126431
5.35453 4.87926 4.57390 -0.041185 0.194390 0.086433
3.11469 3.62528 6.57191 0.023347 -0.462127 0.050303
2.80457 5.85641 5.20315 -0.299392 -0.191609 0.428675
3.32319 2.25170 5.67733 -0.442322 0.144438 0.167004
5.95523 3.34414 4.53734 -0.103811 0.665455 0.026617
2.70644 5.18967 6.74192 -0.129010 0.212818 -0.326260
5.28800 6.52793 4.32500 0.502224 0.136929 0.084467
3.32168 1.09333 6.62403 0.118656 0.132663 -0.090298
2.20531 2.12443 4.69786 0.029296 0.005030 0.037446
6.50558 2.96305 3.21001 -0.009595 0.131878 -0.059877
6.99608 3.23674 5.59255 0.034894 -0.058968 0.059980
1.27527 5.31109 7.19423 0.323108 -0.036945 0.118358
3.70036 5.85952 7.66132 -0.298178 -0.133451 -0.131803
4.35530 7.67210 4.79755 0.077505 -0.760850 -0.016862
5.18038 6.62883 2.84314 0.228140 0.199561 -0.035928
6.51519 7.02836 5.04648 0.060624 -0.085695 -0.449857
2.77529 6.82675 5.17757 -0.081413 0.136202 -0.074829
-----------------------------------------------------------------------------------
total drift: -0.023135 0.011671 0.003960
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.6522118522 eV
energy without entropy= -89.6779341939 energy(sigma->0) = -89.66078597
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.238 2.976 0.005 4.220
2 1.230 2.971 0.004 4.205
3 1.232 2.984 0.004 4.220
4 1.251 2.938 0.011 4.199
5 0.670 0.951 0.305 1.926
6 0.670 0.953 0.307 1.930
7 0.673 0.949 0.293 1.915
8 0.675 0.929 0.199 1.804
9 0.151 0.001 0.000 0.152
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.150 0.001 0.000 0.150
14 0.149 0.001 0.000 0.150
15 0.147 0.001 0.000 0.148
16 0.151 0.001 0.000 0.151
17 0.149 0.001 0.000 0.150
18 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 9.15 15.66 1.13 25.94
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): 161.395
User time (sec): 160.523
System time (sec): 0.872
Elapsed time (sec): 161.548
Maximum memory used (kb): 885140.
Average memory used (kb): N/A
Minor page faults: 148352
Major page faults: 0
Voluntary context switches: 3279