iterations/neb0_image07_iter186_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 05:10:02
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 0.472 0.238 0.495- 6 1.63 5 1.64
2 0.599 0.463 0.420- 6 1.64 8 1.65
3 0.305 0.348 0.681- 5 1.65 7 1.65
4 0.353 0.544 0.505- 7 1.65 8 1.65
5 0.333 0.221 0.579- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.615 0.303 0.451- 11 1.49 12 1.49 1 1.63 2 1.64
7 0.291 0.510 0.654- 13 1.49 14 1.49 4 1.65 3 1.65
8 0.496 0.591 0.437- 16 1.48 17 1.48 2 1.65 4 1.65
9 0.345 0.100 0.664- 5 1.48
10 0.222 0.212 0.480- 5 1.49
11 0.664 0.236 0.327- 6 1.49
12 0.712 0.286 0.563- 6 1.49
13 0.147 0.549 0.656- 7 1.49
14 0.369 0.583 0.759- 7 1.49
15 0.346 0.905 0.498- 18 0.75
16 0.464 0.644 0.302- 8 1.48
17 0.559 0.692 0.526- 8 1.48
18 0.317 0.847 0.534- 15 0.75
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)
0.472209650 0.238113510 0.494809300
0.598606840 0.463391530 0.420089180
0.304965280 0.348023720 0.680835690
0.353266740 0.544144860 0.505386770
0.332626300 0.220903780 0.579316520
0.615450970 0.303057710 0.451029150
0.291161000 0.510375500 0.654116280
0.495846950 0.590883660 0.436874100
0.345398860 0.100059580 0.663671980
0.221824330 0.212029240 0.480414150
0.663966390 0.235987680 0.327480670
0.712256890 0.285508200 0.562590170
0.147492110 0.549144280 0.655517760
0.368551480 0.583106520 0.758911010
0.346002740 0.905486720 0.497545130
0.464332440 0.643889030 0.302349090
0.558992700 0.691586860 0.525700220
0.317134300 0.846825410 0.534420660
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)
0.47220965 0.23811351 0.49480930
0.59860684 0.46339153 0.42008918
0.30496528 0.34802372 0.68083569
0.35326674 0.54414486 0.50538677
0.33262630 0.22090378 0.57931652
0.61545097 0.30305771 0.45102915
0.29116100 0.51037550 0.65411628
0.49584695 0.59088366 0.43687410
0.34539886 0.10005958 0.66367198
0.22182433 0.21202924 0.48041415
0.66396639 0.23598768 0.32748067
0.71225689 0.28550820 0.56259017
0.14749211 0.54914428 0.65551776
0.36855148 0.58310652 0.75891101
0.34600274 0.90548672 0.49754513
0.46433244 0.64388903 0.30234909
0.55899270 0.69158686 0.52570022
0.31713430 0.84682541 0.53442066
position of ions in cartesian coordinates (Angst):
4.72209650 2.38113510 4.94809300
5.98606840 4.63391530 4.20089180
3.04965280 3.48023720 6.80835690
3.53266740 5.44144860 5.05386770
3.32626300 2.20903780 5.79316520
6.15450970 3.03057710 4.51029150
2.91161000 5.10375500 6.54116280
4.95846950 5.90883660 4.36874100
3.45398860 1.00059580 6.63671980
2.21824330 2.12029240 4.80414150
6.63966390 2.35987680 3.27480670
7.12256890 2.85508200 5.62590170
1.47492110 5.49144280 6.55517760
3.68551480 5.83106520 7.58911010
3.46002740 9.05486720 4.97545130
4.64332440 6.43889030 3.02349090
5.58992700 6.91586860 5.25700220
3.17134300 8.46825410 5.34420660
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1337
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3716652E+03 (-0.1432501E+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 = 1110.71303156
-Hartree energ DENC = -2901.61347903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19732064
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00020180
eigenvalues EBANDS = -270.35672498
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.66516800 eV
energy without entropy = 371.66496619 energy(sigma->0) = 371.66510073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3683045E+03 (-0.3557170E+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 = 1110.71303156
-Hartree energ DENC = -2901.61347903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19732064
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00818899
eigenvalues EBANDS = -638.66917228
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.36070788 eV
energy without entropy = 3.35251889 energy(sigma->0) = 3.35797821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9983990E+02 (-0.9951871E+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 = 1110.71303156
-Hartree energ DENC = -2901.61347903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19732064
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01580950
eigenvalues EBANDS = -738.51669065
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.47918999 eV
energy without entropy = -96.49499948 energy(sigma->0) = -96.48445982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4606518E+01 (-0.4594574E+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 = 1110.71303156
-Hartree energ DENC = -2901.61347903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19732064
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02028545
eigenvalues EBANDS = -743.12768494
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.08570832 eV
energy without entropy = -101.10599377 energy(sigma->0) = -101.09247014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9434773E-01 (-0.9428570E-01)
number of electron 49.9999934 magnetization
augmentation part 2.6911599 magnetization
Broyden mixing:
rms(total) = 0.22675E+01 rms(broyden)= 0.22666E+01
rms(prec ) = 0.27685E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.71303156
-Hartree energ DENC = -2901.61347903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19732064
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01998336
eigenvalues EBANDS = -743.22173058
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.18005605 eV
energy without entropy = -101.20003941 energy(sigma->0) = -101.18671717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8605279E+01 (-0.3053038E+01)
number of electron 49.9999942 magnetization
augmentation part 2.1255371 magnetization
Broyden mixing:
rms(total) = 0.11896E+01 rms(broyden)= 0.11892E+01
rms(prec ) = 0.13215E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1943
1.1943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.71303156
-Hartree energ DENC = -3002.96206957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.00056929
PAW double counting = 3156.87851729 -3095.25736678
entropy T*S EENTRO = 0.02184345
eigenvalues EBANDS = -638.60445314
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.57477670 eV
energy without entropy = -92.59662015 energy(sigma->0) = -92.58205785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8558218E+00 (-0.1734482E+00)
number of electron 49.9999944 magnetization
augmentation part 2.0387244 magnetization
Broyden mixing:
rms(total) = 0.47910E+00 rms(broyden)= 0.47903E+00
rms(prec ) = 0.58248E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2776
1.1143 1.4410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.71303156
-Hartree energ DENC = -3029.61416469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.18061261
PAW double counting = 4879.99671447 -4818.50205275
entropy T*S EENTRO = 0.01917983
eigenvalues EBANDS = -613.14742713
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71895490 eV
energy without entropy = -91.73813474 energy(sigma->0) = -91.72534818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3710531E+00 (-0.5283738E-01)
number of electron 49.9999944 magnetization
augmentation part 2.0581291 magnetization
Broyden mixing:
rms(total) = 0.16349E+00 rms(broyden)= 0.16348E+00
rms(prec ) = 0.22222E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4749
2.1991 1.1128 1.1128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.71303156
-Hartree energ DENC = -3045.12277237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.46384252
PAW double counting = 5646.42482858 -5584.94045415
entropy T*S EENTRO = 0.01631825
eigenvalues EBANDS = -598.53784742
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34790184 eV
energy without entropy = -91.36422009 energy(sigma->0) = -91.35334126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8135574E-01 (-0.1313155E-01)
number of electron 49.9999944 magnetization
augmentation part 2.0605337 magnetization
Broyden mixing:
rms(total) = 0.41980E-01 rms(broyden)= 0.41958E-01
rms(prec ) = 0.84654E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5709
2.4277 1.0998 1.0998 1.6561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.71303156
-Hartree energ DENC = -3060.87040343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46196900
PAW double counting = 5949.65501840 -5888.22455407
entropy T*S EENTRO = 0.01553184
eigenvalues EBANDS = -583.65229059
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26654610 eV
energy without entropy = -91.28207794 energy(sigma->0) = -91.27172338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) : 0.8407479E-02 (-0.4195307E-02)
number of electron 49.9999944 magnetization
augmentation part 2.0502259 magnetization
Broyden mixing:
rms(total) = 0.29404E-01 rms(broyden)= 0.29393E-01
rms(prec ) = 0.52627E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6580
2.4965 2.4965 0.9586 1.1693 1.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.71303156
-Hartree energ DENC = -3070.49984292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83753994
PAW double counting = 5964.80593623 -5903.38942975
entropy T*S EENTRO = 0.01589213
eigenvalues EBANDS = -574.37641701
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25813862 eV
energy without entropy = -91.27403075 energy(sigma->0) = -91.26343600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4287082E-02 (-0.1196033E-02)
number of electron 49.9999944 magnetization
augmentation part 2.0570050 magnetization
Broyden mixing:
rms(total) = 0.14104E-01 rms(broyden)= 0.14096E-01
rms(prec ) = 0.29541E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6249
2.7450 1.9780 1.7125 0.9642 1.1749 1.1749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.71303156
-Hartree energ DENC = -3072.05682395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75840515
PAW double counting = 5885.66210960 -5824.19982720
entropy T*S EENTRO = 0.01607242
eigenvalues EBANDS = -572.79054449
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26242571 eV
energy without entropy = -91.27849813 energy(sigma->0) = -91.26778318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2746963E-02 (-0.2429371E-03)
number of electron 49.9999944 magnetization
augmentation part 2.0563974 magnetization
Broyden mixing:
rms(total) = 0.91671E-02 rms(broyden)= 0.91664E-02
rms(prec ) = 0.18671E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8007
3.6859 2.5473 2.0745 1.1576 1.1576 0.9585 1.0237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.71303156
-Hartree energ DENC = -3074.87150590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85912487
PAW double counting = 5906.50545334 -5845.04368046
entropy T*S EENTRO = 0.01590852
eigenvalues EBANDS = -570.07865580
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26517267 eV
energy without entropy = -91.28108119 energy(sigma->0) = -91.27047551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3990578E-02 (-0.1682305E-03)
number of electron 49.9999944 magnetization
augmentation part 2.0551775 magnetization
Broyden mixing:
rms(total) = 0.51733E-02 rms(broyden)= 0.51709E-02
rms(prec ) = 0.95010E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7257
3.7547 2.4611 2.1499 0.9359 1.1206 1.1206 1.1316 1.1316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.71303156
-Hartree energ DENC = -3076.70476590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87276496
PAW double counting = 5900.85566974 -5839.38961170
entropy T*S EENTRO = 0.01587673
eigenvalues EBANDS = -568.26727983
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26916325 eV
energy without entropy = -91.28503998 energy(sigma->0) = -91.27445549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.2608584E-02 (-0.5736495E-04)
number of electron 49.9999944 magnetization
augmentation part 2.0560854 magnetization
Broyden mixing:
rms(total) = 0.37429E-02 rms(broyden)= 0.37411E-02
rms(prec ) = 0.65918E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8565
5.0527 2.4742 2.4742 0.9121 1.0304 1.2433 1.2433 1.1393 1.1393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.71303156
-Hartree energ DENC = -3076.97387451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86895101
PAW double counting = 5902.60978889 -5841.14383133
entropy T*S EENTRO = 0.01612469
eigenvalues EBANDS = -567.99711333
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27177183 eV
energy without entropy = -91.28789652 energy(sigma->0) = -91.27714673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.2011471E-02 (-0.4211724E-04)
number of electron 49.9999944 magnetization
augmentation part 2.0548347 magnetization
Broyden mixing:
rms(total) = 0.32112E-02 rms(broyden)= 0.32094E-02
rms(prec ) = 0.47837E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8732
5.7971 2.7339 2.1944 1.9282 1.1312 1.1312 0.9404 0.9404 0.9676 0.9676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.71303156
-Hartree energ DENC = -3077.45688340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88156864
PAW double counting = 5909.68537371 -5848.22392422
entropy T*S EENTRO = 0.01614902
eigenvalues EBANDS = -567.52424981
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27378330 eV
energy without entropy = -91.28993232 energy(sigma->0) = -91.27916631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.9373712E-03 (-0.1212140E-04)
number of electron 49.9999944 magnetization
augmentation part 2.0550169 magnetization
Broyden mixing:
rms(total) = 0.13143E-02 rms(broyden)= 0.13136E-02
rms(prec ) = 0.24019E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0133
6.8555 3.1908 2.5358 1.9562 1.1710 1.1710 1.2447 0.9554 0.9887 1.0389
1.0389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.71303156
-Hartree energ DENC = -3077.38601565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87165187
PAW double counting = 5906.15311281 -5844.69027396
entropy T*S EENTRO = 0.01607559
eigenvalues EBANDS = -567.58745408
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27472067 eV
energy without entropy = -91.29079626 energy(sigma->0) = -91.28007920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 722
total energy-change (2. order) :-0.8763107E-03 (-0.1391188E-04)
number of electron 49.9999944 magnetization
augmentation part 2.0552826 magnetization
Broyden mixing:
rms(total) = 0.14983E-02 rms(broyden)= 0.14975E-02
rms(prec ) = 0.19924E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0022
7.0434 3.4469 2.5857 2.1249 1.6045 1.0454 1.0454 1.1519 1.1519 0.9500
0.9500 0.9265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.71303156
-Hartree energ DENC = -3077.35399007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86888137
PAW double counting = 5905.64094911 -5844.17709035
entropy T*S EENTRO = 0.01602020
eigenvalues EBANDS = -567.61855001
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27559698 eV
energy without entropy = -91.29161719 energy(sigma->0) = -91.28093705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2166811E-03 (-0.3086686E-05)
number of electron 49.9999944 magnetization
augmentation part 2.0552016 magnetization
Broyden mixing:
rms(total) = 0.68581E-03 rms(broyden)= 0.68545E-03
rms(prec ) = 0.88552E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9240
7.0880 3.4870 2.4070 2.4070 1.5274 1.0792 1.0792 1.1126 1.1126 1.0308
1.0308 0.9203 0.7305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.71303156
-Hartree energ DENC = -3077.33621837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86764394
PAW double counting = 5904.66841150 -5843.20437892
entropy T*S EENTRO = 0.01608642
eigenvalues EBANDS = -567.63554100
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27581366 eV
energy without entropy = -91.29190009 energy(sigma->0) = -91.28117581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.5992040E-04 (-0.1797777E-05)
number of electron 49.9999944 magnetization
augmentation part 2.0552715 magnetization
Broyden mixing:
rms(total) = 0.62948E-03 rms(broyden)= 0.62911E-03
rms(prec ) = 0.83249E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9710
7.4600 4.0363 2.4708 2.4708 1.7805 1.0726 1.0726 1.1637 1.1637 1.0715
1.0715 0.8983 0.9308 0.9308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.71303156
-Hartree energ DENC = -3077.31751328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86656377
PAW double counting = 5904.25340460 -5842.78914685
entropy T*S EENTRO = 0.01609708
eigenvalues EBANDS = -567.65346167
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27587359 eV
energy without entropy = -91.29197067 energy(sigma->0) = -91.28123928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 425
total energy-change (2. order) :-0.6545448E-04 (-0.6766650E-06)
number of electron 49.9999944 magnetization
augmentation part 2.0551749 magnetization
Broyden mixing:
rms(total) = 0.27662E-03 rms(broyden)= 0.27643E-03
rms(prec ) = 0.38529E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9793
7.6672 4.5325 2.6548 2.5623 1.9557 1.0959 1.0959 1.1634 1.1634 1.0981
1.0981 0.9468 0.8722 0.8917 0.8917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.71303156
-Hartree energ DENC = -3077.32529971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86756222
PAW double counting = 5904.79948485 -5843.33543130
entropy T*S EENTRO = 0.01607561
eigenvalues EBANDS = -567.64651347
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27593904 eV
energy without entropy = -91.29201465 energy(sigma->0) = -91.28129758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2362811E-04 (-0.5199236E-06)
number of electron 49.9999944 magnetization
augmentation part 2.0551321 magnetization
Broyden mixing:
rms(total) = 0.19753E-03 rms(broyden)= 0.19725E-03
rms(prec ) = 0.26348E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9539
7.7470 4.7431 2.7999 2.5484 1.9648 1.0191 1.0191 1.3472 1.0923 1.0923
1.1462 1.1462 0.9756 0.9756 0.9234 0.7223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.71303156
-Hartree energ DENC = -3077.32815249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86785994
PAW double counting = 5904.84508163 -5843.38101441
entropy T*S EENTRO = 0.01606375
eigenvalues EBANDS = -567.64398385
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27596267 eV
energy without entropy = -91.29202642 energy(sigma->0) = -91.28131725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.1072799E-04 (-0.1138062E-06)
number of electron 49.9999944 magnetization
augmentation part 2.0551284 magnetization
Broyden mixing:
rms(total) = 0.98404E-04 rms(broyden)= 0.98378E-04
rms(prec ) = 0.13144E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0011
7.9913 4.9548 3.0281 2.5879 2.2250 1.8493 1.1087 1.1087 1.1654 1.1654
1.0645 1.0645 1.0229 1.0229 0.9320 0.9320 0.7961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.71303156
-Hartree energ DENC = -3077.32764681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86785888
PAW double counting = 5904.84956687 -5843.38559032
entropy T*S EENTRO = 0.01607410
eigenvalues EBANDS = -567.64441887
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27597340 eV
energy without entropy = -91.29204749 energy(sigma->0) = -91.28133143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 433
total energy-change (2. order) :-0.5619429E-05 (-0.1929136E-06)
number of electron 49.9999944 magnetization
augmentation part 2.0551284 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.71303156
-Hartree energ DENC = -3077.32920863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86792513
PAW double counting = 5904.90621060 -5843.44232739
entropy T*S EENTRO = 0.01608181
eigenvalues EBANDS = -567.64284329
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27597902 eV
energy without entropy = -91.29206082 energy(sigma->0) = -91.28133962
--------------------------------------------------------------------------------------------------------
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 -79.7323 2 -79.7078 3 -79.6743 4 -79.7842 5 -93.1210
6 -93.1305 7 -93.1893 8 -93.1646 9 -39.6828 10 -39.6520
11 -39.6690 12 -39.6218 13 -39.7518 14 -39.7556 15 -40.5824
16 -39.7526 17 -39.7199 18 -40.5814
E-fermi : -5.7282 XC(G=0): -2.5771 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3759 2.00000
2 -23.8357 2.00000
3 -23.7868 2.00000
4 -23.2660 2.00000
5 -14.2260 2.00000
6 -13.1352 2.00000
7 -12.9257 2.00000
8 -11.0248 2.00000
9 -10.4014 2.00000
10 -9.6389 2.00000
11 -9.4022 2.00000
12 -9.3180 2.00000
13 -9.2076 2.00000
14 -9.0685 2.00000
15 -8.7461 2.00000
16 -8.6365 2.00000
17 -8.1334 2.00000
18 -7.7030 2.00000
19 -7.5071 2.00000
20 -7.2379 2.00000
21 -7.0016 2.00000
22 -6.9217 2.00000
23 -6.2867 2.00057
24 -6.1350 2.01430
25 -5.8861 1.97474
26 0.1973 0.00000
27 0.3559 0.00000
28 0.5625 0.00000
29 0.5739 0.00000
30 0.6895 0.00000
31 1.1692 0.00000
32 1.3895 0.00000
33 1.5084 0.00000
34 1.5706 0.00000
35 1.7661 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3764 2.00000
2 -23.8363 2.00000
3 -23.7872 2.00000
4 -23.2665 2.00000
5 -14.2262 2.00000
6 -13.1356 2.00000
7 -12.9260 2.00000
8 -11.0253 2.00000
9 -10.4002 2.00000
10 -9.6402 2.00000
11 -9.4020 2.00000
12 -9.3196 2.00000
13 -9.2092 2.00000
14 -9.0686 2.00000
15 -8.7455 2.00000
16 -8.6374 2.00000
17 -8.1337 2.00000
18 -7.7042 2.00000
19 -7.5084 2.00000
20 -7.2379 2.00000
21 -7.0026 2.00000
22 -6.9224 2.00000
23 -6.2868 2.00057
24 -6.1346 2.01439
25 -5.8913 1.98799
26 0.3016 0.00000
27 0.3432 0.00000
28 0.4942 0.00000
29 0.7008 0.00000
30 0.7780 0.00000
31 0.9781 0.00000
32 1.2854 0.00000
33 1.5053 0.00000
34 1.5765 0.00000
35 1.7199 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3763 2.00000
2 -23.8363 2.00000
3 -23.7873 2.00000
4 -23.2665 2.00000
5 -14.2255 2.00000
6 -13.1373 2.00000
7 -12.9272 2.00000
8 -11.0250 2.00000
9 -10.3349 2.00000
10 -9.6925 2.00000
11 -9.5223 2.00000
12 -9.3655 2.00000
13 -9.2438 2.00000
14 -8.8477 2.00000
15 -8.7427 2.00000
16 -8.6330 2.00000
17 -8.1654 2.00000
18 -7.7032 2.00000
19 -7.5063 2.00000
20 -7.2335 2.00000
21 -7.0134 2.00000
22 -6.9284 2.00000
23 -6.2833 2.00062
24 -6.1350 2.01429
25 -5.8884 1.98078
26 0.2658 0.00000
27 0.2963 0.00000
28 0.4925 0.00000
29 0.5770 0.00000
30 0.9431 0.00000
31 0.9827 0.00000
32 1.3418 0.00000
33 1.5972 0.00000
34 1.7296 0.00000
35 1.8369 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3763 2.00000
2 -23.8363 2.00000
3 -23.7872 2.00000
4 -23.2666 2.00000
5 -14.2262 2.00000
6 -13.1355 2.00000
7 -12.9259 2.00000
8 -11.0254 2.00000
9 -10.4014 2.00000
10 -9.6395 2.00000
11 -9.4027 2.00000
12 -9.3186 2.00000
13 -9.2082 2.00000
14 -9.0692 2.00000
15 -8.7469 2.00000
16 -8.6362 2.00000
17 -8.1342 2.00000
18 -7.7038 2.00000
19 -7.5079 2.00000
20 -7.2389 2.00000
21 -7.0009 2.00000
22 -6.9227 2.00000
23 -6.2890 2.00054
24 -6.1351 2.01428
25 -5.8876 1.97853
26 0.2393 0.00000
27 0.4544 0.00000
28 0.5254 0.00000
29 0.6853 0.00000
30 0.6964 0.00000
31 0.8067 0.00000
32 1.3452 0.00000
33 1.4600 0.00000
34 1.7273 0.00000
35 1.7806 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3762 2.00000
2 -23.8363 2.00000
3 -23.7872 2.00000
4 -23.2665 2.00000
5 -14.2254 2.00000
6 -13.1374 2.00000
7 -12.9272 2.00000
8 -11.0248 2.00000
9 -10.3332 2.00000
10 -9.6927 2.00000
11 -9.5228 2.00000
12 -9.3662 2.00000
13 -9.2453 2.00000
14 -8.8468 2.00000
15 -8.7417 2.00000
16 -8.6335 2.00000
17 -8.1650 2.00000
18 -7.7034 2.00000
19 -7.5067 2.00000
20 -7.2327 2.00000
21 -7.0138 2.00000
22 -6.9281 2.00000
23 -6.2827 2.00063
24 -6.1342 2.01449
25 -5.8930 1.99195
26 0.2870 0.00000
27 0.3543 0.00000
28 0.4858 0.00000
29 0.6763 0.00000
30 0.9464 0.00000
31 1.0397 0.00000
32 1.3885 0.00000
33 1.4173 0.00000
34 1.5382 0.00000
35 1.6629 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3763 2.00000
2 -23.8362 2.00000
3 -23.7872 2.00000
4 -23.2665 2.00000
5 -14.2254 2.00000
6 -13.1373 2.00000
7 -12.9272 2.00000
8 -11.0249 2.00000
9 -10.3346 2.00000
10 -9.6925 2.00000
11 -9.5225 2.00000
12 -9.3655 2.00000
13 -9.2441 2.00000
14 -8.8477 2.00000
15 -8.7428 2.00000
16 -8.6324 2.00000
17 -8.1656 2.00000
18 -7.7032 2.00000
19 -7.5064 2.00000
20 -7.2335 2.00000
21 -7.0122 2.00000
22 -6.9283 2.00000
23 -6.2850 2.00059
24 -6.1344 2.01444
25 -5.8891 1.98247
26 0.2144 0.00000
27 0.3461 0.00000
28 0.5687 0.00000
29 0.6448 0.00000
30 0.9198 0.00000
31 1.1189 0.00000
32 1.2700 0.00000
33 1.4343 0.00000
34 1.4876 0.00000
35 1.7587 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3763 2.00000
2 -23.8363 2.00000
3 -23.7871 2.00000
4 -23.2666 2.00000
5 -14.2262 2.00000
6 -13.1356 2.00000
7 -12.9260 2.00000
8 -11.0254 2.00000
9 -10.3999 2.00000
10 -9.6404 2.00000
11 -9.4020 2.00000
12 -9.3196 2.00000
13 -9.2093 2.00000
14 -9.0689 2.00000
15 -8.7454 2.00000
16 -8.6367 2.00000
17 -8.1341 2.00000
18 -7.7039 2.00000
19 -7.5084 2.00000
20 -7.2380 2.00000
21 -7.0014 2.00000
22 -6.9224 2.00000
23 -6.2882 2.00055
24 -6.1338 2.01460
25 -5.8925 1.99075
26 0.2665 0.00000
27 0.4237 0.00000
28 0.4971 0.00000
29 0.7169 0.00000
30 0.9303 0.00000
31 0.9768 0.00000
32 1.2035 0.00000
33 1.3455 0.00000
34 1.6467 0.00000
35 1.6963 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3758 2.00000
2 -23.8359 2.00000
3 -23.7869 2.00000
4 -23.2662 2.00000
5 -14.2253 2.00000
6 -13.1372 2.00000
7 -12.9270 2.00000
8 -11.0245 2.00000
9 -10.3328 2.00000
10 -9.6924 2.00000
11 -9.5226 2.00000
12 -9.3657 2.00000
13 -9.2454 2.00000
14 -8.8463 2.00000
15 -8.7414 2.00000
16 -8.6326 2.00000
17 -8.1650 2.00000
18 -7.7028 2.00000
19 -7.5063 2.00000
20 -7.2319 2.00000
21 -7.0121 2.00000
22 -6.9273 2.00000
23 -6.2837 2.00061
24 -6.1328 2.01483
25 -5.8932 1.99251
26 0.2285 0.00000
27 0.3801 0.00000
28 0.5351 0.00000
29 0.7008 0.00000
30 1.0829 0.00000
31 1.1836 0.00000
32 1.3775 0.00000
33 1.4371 0.00000
34 1.5093 0.00000
35 1.6513 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
13.690 -16.774 -0.024 -0.019 -0.003 0.030 0.024 0.004
-16.774 20.584 0.030 0.025 0.004 -0.038 -0.031 -0.005
-0.024 0.030 -10.245 0.013 -0.040 12.655 -0.017 0.053
-0.019 0.025 0.013 -10.256 0.063 -0.017 12.669 -0.084
-0.003 0.004 -0.040 0.063 -10.364 0.053 -0.084 12.813
0.030 -0.038 12.655 -0.017 0.053 -15.551 0.023 -0.072
0.024 -0.031 -0.017 12.669 -0.084 0.023 -15.570 0.113
0.004 -0.005 0.053 -0.084 12.813 -0.072 0.113 -15.764
total augmentation occupancy for first ion, spin component: 1
3.032 0.585 0.085 0.066 0.012 0.034 0.027 0.004
0.585 0.141 0.077 0.063 0.010 0.015 0.012 0.002
0.085 0.077 2.257 -0.034 0.082 0.268 -0.019 0.055
0.066 0.063 -0.034 2.294 -0.122 -0.019 0.286 -0.085
0.012 0.010 0.082 -0.122 2.503 0.055 -0.085 0.431
0.034 0.015 0.268 -0.019 0.055 0.036 -0.006 0.016
0.027 0.012 -0.019 0.286 -0.085 -0.006 0.042 -0.024
0.004 0.002 0.055 -0.085 0.431 0.016 -0.024 0.083
------------------------ 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 340.96032 1118.56667 -348.81610 -61.43350 -132.98148 -710.31574
Hartree 992.69860 1599.45302 485.17396 -47.97517 -87.69569 -460.48065
E(xc) -204.50542 -204.12232 -204.89405 0.06004 -0.16943 -0.63641
Local -1908.43225 -3279.75520 -726.21335 111.56793 214.22891 1146.70600
n-local 15.03522 14.93589 15.69900 -1.11890 0.76196 0.84836
augment 7.38446 7.02132 7.85718 0.07888 0.08351 0.76275
Kinetic 746.51266 734.54881 760.85762 -0.86810 5.57034 23.06948
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8133384 -1.8187536 -2.8026852 0.3111678 -0.2018638 -0.0461934
in kB -4.5074670 -2.9139657 -4.4903987 0.4985460 -0.3234216 -0.0740101
external PRESSURE = -3.9706105 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
-----------------------------------------------------------------------------------------------
-.335E+02 0.174E+03 0.602E+02 0.321E+02 -.184E+03 -.681E+02 0.123E+01 0.960E+01 0.791E+01 0.922E-04 0.647E-04 0.231E-04
-.188E+03 -.697E+02 0.110E+03 0.205E+03 0.762E+02 -.119E+03 -.164E+02 -.637E+01 0.935E+01 0.110E-03 -.105E-03 -.668E-04
0.994E+02 0.611E+02 -.213E+03 -.102E+03 -.680E+02 0.237E+03 0.240E+01 0.704E+01 -.242E+02 -.248E-04 -.188E-03 0.338E-03
0.127E+03 -.120E+03 0.810E+02 -.142E+03 0.117E+03 -.966E+02 0.154E+02 0.221E+01 0.156E+02 0.141E-03 0.121E-03 0.830E-04
0.103E+03 0.151E+03 -.132E+02 -.105E+03 -.154E+03 0.132E+02 0.242E+01 0.278E+01 0.420E-02 -.655E-03 0.721E-03 0.107E-02
-.166E+03 0.934E+02 0.385E+02 0.169E+03 -.950E+02 -.383E+02 -.279E+01 0.163E+01 -.190E+00 0.582E-03 0.139E-03 -.139E-03
0.996E+02 -.112E+03 -.128E+03 -.100E+03 0.114E+03 0.130E+03 0.814E+00 -.209E+01 -.161E+01 0.784E-04 -.114E-02 0.442E-03
-.509E+02 -.163E+03 0.736E+02 0.514E+02 0.166E+03 -.741E+02 -.470E+00 -.351E+01 0.496E+00 0.132E-03 0.157E-03 -.977E-04
0.526E+01 0.423E+02 -.298E+02 -.502E+01 -.450E+02 0.317E+02 -.295E+00 0.265E+01 -.185E+01 -.213E-04 0.293E-05 0.286E-04
0.438E+02 0.193E+02 0.290E+02 -.462E+02 -.196E+02 -.311E+02 0.236E+01 0.181E+00 0.212E+01 -.850E-05 0.485E-05 0.409E-04
-.276E+02 0.267E+02 0.403E+02 0.286E+02 -.282E+02 -.430E+02 -.105E+01 0.144E+01 0.265E+01 0.275E-04 -.216E-05 -.154E-04
-.433E+02 0.140E+02 -.291E+02 0.454E+02 -.144E+02 0.315E+02 -.206E+01 0.380E+00 -.238E+01 0.218E-04 0.717E-05 -.887E-05
0.490E+02 -.201E+02 -.122E+02 -.520E+02 0.209E+02 0.122E+02 0.308E+01 -.826E+00 -.349E-01 0.140E-04 -.312E-04 0.371E-04
-.114E+02 -.296E+02 -.454E+02 0.130E+02 0.311E+02 0.477E+02 -.163E+01 -.154E+01 -.222E+01 0.319E-06 -.215E-04 0.237E-04
-.120E+01 -.147E+02 0.137E+02 0.314E+01 0.187E+02 -.162E+02 -.194E+01 -.395E+01 0.248E+01 0.155E-04 -.216E-04 0.325E-04
0.427E+01 -.281E+02 0.477E+02 -.497E+01 0.293E+02 -.508E+02 0.700E+00 -.115E+01 0.295E+01 0.214E-04 0.249E-04 -.268E-04
-.279E+02 -.411E+02 -.187E+02 0.294E+02 0.433E+02 0.206E+02 -.135E+01 -.217E+01 -.192E+01 -.185E-04 0.244E-04 -.900E-05
0.169E+02 0.503E+01 -.102E+02 -.189E+02 -.896E+01 0.127E+02 0.195E+01 0.393E+01 -.249E+01 0.445E-04 0.420E-04 0.449E-05
-----------------------------------------------------------------------------------------------
-.233E+01 -.102E+02 -.675E+01 -.959E-13 -.101E-12 0.764E-13 0.232E+01 0.102E+02 0.675E+01 0.552E-03 -.198E-03 0.175E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72210 2.38114 4.94809 -0.124666 -0.146040 0.004880
5.98607 4.63392 4.20089 -0.094089 0.147097 0.016110
3.04965 3.48024 6.80836 0.046397 0.120384 -0.044639
3.53267 5.44145 5.05387 -0.019216 0.126054 -0.020610
3.32626 2.20904 5.79317 0.063817 -0.027090 0.001812
6.15451 3.03058 4.51029 0.132884 -0.028023 -0.002432
2.91161 5.10376 6.54116 -0.060969 -0.042513 0.118433
4.95847 5.90884 4.36874 0.035314 -0.091353 -0.023756
3.45399 1.00060 6.63672 -0.057114 -0.047018 0.065923
2.21824 2.12029 4.80414 -0.019193 -0.057814 -0.000119
6.63966 2.35988 3.27481 -0.058500 0.004178 0.001756
7.12257 2.85508 5.62590 0.042088 0.022550 0.028757
1.47492 5.49144 6.55518 0.038493 -0.014434 -0.032644
3.68551 5.83107 7.58911 -0.020078 -0.050059 -0.010551
3.46003 9.05487 4.97545 0.000935 -0.023573 -0.016337
4.64332 6.43889 3.02349 0.007006 0.050633 -0.071077
5.58993 6.91587 5.25700 0.107919 0.056939 0.005185
3.17134 8.46825 5.34421 -0.021028 0.000082 -0.020691
-----------------------------------------------------------------------------------
total drift: -0.011677 0.016865 -0.002773
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2759790151 eV
energy without entropy= -91.2920608249 energy(sigma->0) = -91.28133962
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.987 0.004 4.223
2 1.236 2.973 0.005 4.215
3 1.241 2.960 0.006 4.207
4 1.239 2.967 0.005 4.211
5 0.674 0.957 0.306 1.936
6 0.671 0.959 0.313 1.944
7 0.675 0.958 0.300 1.934
8 0.675 0.957 0.303 1.936
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.153 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.18 15.73 1.24 26.15
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 162.128
User time (sec): 161.296
System time (sec): 0.832
Elapsed time (sec): 162.578
Maximum memory used (kb): 884452.
Average memory used (kb): N/A
Minor page faults: 168863
Major page faults: 0
Voluntary context switches: 3722