iterations/neb0_image05_iter177_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 04:44:40
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 0.474 0.237 0.487- 5 1.64 6 1.64
2 0.543 0.496 0.488- 8 1.64 6 1.64
3 0.293 0.362 0.646- 5 1.63 7 1.63
4 0.212 0.590 0.518- 18 0.97 7 1.67
5 0.329 0.226 0.564- 10 1.49 9 1.49 3 1.63 1 1.64
6 0.598 0.343 0.464- 11 1.48 12 1.48 2 1.64 1 1.64
7 0.253 0.520 0.664- 13 1.49 14 1.49 3 1.63 4 1.67
8 0.557 0.651 0.439- 15 1.49 17 1.49 16 1.50 2 1.64
9 0.339 0.116 0.664- 5 1.49
10 0.226 0.202 0.461- 5 1.49
11 0.646 0.330 0.324- 6 1.48
12 0.703 0.314 0.563- 6 1.48
13 0.135 0.525 0.753- 7 1.49
14 0.368 0.593 0.725- 7 1.49
15 0.459 0.725 0.524- 8 1.49
16 0.517 0.667 0.294- 8 1.50
17 0.695 0.705 0.457- 8 1.49
18 0.264 0.669 0.496- 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)
0.473852310 0.237468840 0.487400060
0.543219860 0.495823510 0.488065620
0.293054640 0.362469960 0.646116860
0.212350730 0.590385720 0.518296400
0.329325540 0.226096110 0.564261140
0.597542020 0.343085160 0.463549310
0.253253500 0.520015840 0.663677560
0.556588230 0.651416360 0.438747280
0.338982960 0.115731810 0.663575660
0.225662850 0.201540010 0.460720120
0.645935180 0.329825180 0.324465160
0.703350350 0.313701540 0.563026540
0.134751360 0.525354490 0.753337510
0.367932200 0.593191290 0.724512380
0.458618200 0.724891600 0.524039240
0.517043350 0.666822920 0.294388840
0.694598590 0.705456430 0.456947160
0.264024130 0.669241160 0.495931300
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)
0.47385231 0.23746884 0.48740006
0.54321986 0.49582351 0.48806562
0.29305464 0.36246996 0.64611686
0.21235073 0.59038572 0.51829640
0.32932554 0.22609611 0.56426114
0.59754202 0.34308516 0.46354931
0.25325350 0.52001584 0.66367756
0.55658823 0.65141636 0.43874728
0.33898296 0.11573181 0.66357566
0.22566285 0.20154001 0.46072012
0.64593518 0.32982518 0.32446516
0.70335035 0.31370154 0.56302654
0.13475136 0.52535449 0.75333751
0.36793220 0.59319129 0.72451238
0.45861820 0.72489160 0.52403924
0.51704335 0.66682292 0.29438884
0.69459859 0.70545643 0.45694716
0.26402413 0.66924116 0.49593130
position of ions in cartesian coordinates (Angst):
4.73852310 2.37468840 4.87400060
5.43219860 4.95823510 4.88065620
2.93054640 3.62469960 6.46116860
2.12350730 5.90385720 5.18296400
3.29325540 2.26096110 5.64261140
5.97542020 3.43085160 4.63549310
2.53253500 5.20015840 6.63677560
5.56588230 6.51416360 4.38747280
3.38982960 1.15731810 6.63575660
2.25662850 2.01540010 4.60720120
6.45935180 3.29825180 3.24465160
7.03350350 3.13701540 5.63026540
1.34751360 5.25354490 7.53337510
3.67932200 5.93191290 7.24512380
4.58618200 7.24891600 5.24039240
5.17043350 6.66822920 2.94388840
6.94598590 7.05456430 4.56947160
2.64024130 6.69241160 4.95931300
--------------------------------------------------------------------------------------------------------
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 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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 1334
Maximum index for augmentation-charges 4071 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3704315E+03 (-0.1430564E+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 = 996.99305709
-Hartree energ DENC = -2789.74753768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12010086
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.02047267
eigenvalues EBANDS = -269.63842738
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.43153822 eV
energy without entropy = 370.45201088 energy(sigma->0) = 370.43836244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3669707E+03 (-0.3542657E+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 = 996.99305709
-Hartree energ DENC = -2789.74753768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12010086
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00933541
eigenvalues EBANDS = -636.63894418
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.46082949 eV
energy without entropy = 3.45149408 energy(sigma->0) = 3.45771768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9887534E+02 (-0.9854726E+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 = 996.99305709
-Hartree energ DENC = -2789.74753768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12010086
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02073953
eigenvalues EBANDS = -735.52568975
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.41451197 eV
energy without entropy = -95.43525149 energy(sigma->0) = -95.42142514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4599516E+01 (-0.4588935E+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 = 996.99305709
-Hartree energ DENC = -2789.74753768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12010086
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02795518
eigenvalues EBANDS = -740.13242140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.01402796 eV
energy without entropy = -100.04198314 energy(sigma->0) = -100.02334635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9438040E-01 (-0.9433216E-01)
number of electron 49.9999914 magnetization
augmentation part 2.6672361 magnetization
Broyden mixing:
rms(total) = 0.22262E+01 rms(broyden)= 0.22252E+01
rms(prec ) = 0.27320E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 996.99305709
-Hartree energ DENC = -2789.74753768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12010086
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02774605
eigenvalues EBANDS = -740.22659267
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.10840836 eV
energy without entropy = -100.13615441 energy(sigma->0) = -100.11765704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8535542E+01 (-0.3038539E+01)
number of electron 49.9999921 magnetization
augmentation part 2.1110899 magnetization
Broyden mixing:
rms(total) = 0.11743E+01 rms(broyden)= 0.11739E+01
rms(prec ) = 0.13067E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1768
1.1768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 996.99305709
-Hartree energ DENC = -2891.95391339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.82256724
PAW double counting = 3114.90622372 -3053.31148709
entropy T*S EENTRO = 0.02464575
eigenvalues EBANDS = -634.68911133
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.57286681 eV
energy without entropy = -91.59751256 energy(sigma->0) = -91.58108206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8059083E+00 (-0.1839561E+00)
number of electron 49.9999922 magnetization
augmentation part 2.0218969 magnetization
Broyden mixing:
rms(total) = 0.48160E+00 rms(broyden)= 0.48153E+00
rms(prec ) = 0.58763E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2604
1.1363 1.3844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 996.99305709
-Hartree energ DENC = -2918.58871011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.92181194
PAW double counting = 4769.15300238 -4707.67847054
entropy T*S EENTRO = 0.02440836
eigenvalues EBANDS = -609.22720886
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76695855 eV
energy without entropy = -90.79136691 energy(sigma->0) = -90.77509467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3739143E+00 (-0.5200544E-01)
number of electron 49.9999923 magnetization
augmentation part 2.0447034 magnetization
Broyden mixing:
rms(total) = 0.17123E+00 rms(broyden)= 0.17121E+00
rms(prec ) = 0.23299E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4718
2.2147 1.1004 1.1004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 996.99305709
-Hartree energ DENC = -2933.59033689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.12738730
PAW double counting = 5477.00644098 -5415.53703594
entropy T*S EENTRO = 0.02423825
eigenvalues EBANDS = -595.05194626
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39304427 eV
energy without entropy = -90.41728252 energy(sigma->0) = -90.40112369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8929362E-01 (-0.1417882E-01)
number of electron 49.9999924 magnetization
augmentation part 2.0483632 magnetization
Broyden mixing:
rms(total) = 0.43747E-01 rms(broyden)= 0.43722E-01
rms(prec ) = 0.87634E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4942
2.3358 1.1157 1.1157 1.4096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 996.99305709
-Hartree energ DENC = -2949.90999285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15841256
PAW double counting = 5800.57208995 -5739.16171165
entropy T*S EENTRO = 0.02443848
eigenvalues EBANDS = -579.61519543
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30375065 eV
energy without entropy = -90.32818913 energy(sigma->0) = -90.31189681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.7380311E-02 (-0.4337390E-02)
number of electron 49.9999924 magnetization
augmentation part 2.0375493 magnetization
Broyden mixing:
rms(total) = 0.31720E-01 rms(broyden)= 0.31705E-01
rms(prec ) = 0.56017E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4976
2.1900 2.1900 0.8964 1.1059 1.1059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 996.99305709
-Hartree energ DENC = -2958.45326392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50049689
PAW double counting = 5828.83236219 -5767.43451925
entropy T*S EENTRO = 0.02442184
eigenvalues EBANDS = -571.39407639
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29637034 eV
energy without entropy = -90.32079219 energy(sigma->0) = -90.30451096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2631005E-02 (-0.6031633E-03)
number of electron 49.9999924 magnetization
augmentation part 2.0382453 magnetization
Broyden mixing:
rms(total) = 0.17149E-01 rms(broyden)= 0.17147E-01
rms(prec ) = 0.37371E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5057
2.6057 2.1064 1.0145 1.0145 1.1467 1.1467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 996.99305709
-Hartree energ DENC = -2959.93196818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48485855
PAW double counting = 5786.88581297 -5725.46020864
entropy T*S EENTRO = 0.02449011
eigenvalues EBANDS = -569.93019445
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29900135 eV
energy without entropy = -90.32349146 energy(sigma->0) = -90.30716472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2670828E-02 (-0.7208502E-03)
number of electron 49.9999924 magnetization
augmentation part 2.0438656 magnetization
Broyden mixing:
rms(total) = 0.11991E-01 rms(broyden)= 0.11978E-01
rms(prec ) = 0.24672E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5267
2.6644 2.6644 1.0374 1.1203 1.1203 1.0400 1.0400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 996.99305709
-Hartree energ DENC = -2962.19302829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53262755
PAW double counting = 5774.78651762 -5713.34310377
entropy T*S EENTRO = 0.02430799
eigenvalues EBANDS = -567.73720156
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30167218 eV
energy without entropy = -90.32598016 energy(sigma->0) = -90.30977484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) :-0.2955796E-02 (-0.1158644E-03)
number of electron 49.9999924 magnetization
augmentation part 2.0429632 magnetization
Broyden mixing:
rms(total) = 0.77365E-02 rms(broyden)= 0.77357E-02
rms(prec ) = 0.15413E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6581
3.6157 2.4896 2.0003 0.9340 1.0534 1.0534 1.0590 1.0590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 996.99305709
-Hartree energ DENC = -2963.81121304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54501357
PAW double counting = 5757.35141376 -5695.90456502
entropy T*S EENTRO = 0.02426380
eigenvalues EBANDS = -566.13774933
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30462797 eV
energy without entropy = -90.32889178 energy(sigma->0) = -90.31271591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.3181103E-02 (-0.1406216E-03)
number of electron 49.9999924 magnetization
augmentation part 2.0411513 magnetization
Broyden mixing:
rms(total) = 0.45435E-02 rms(broyden)= 0.45401E-02
rms(prec ) = 0.85168E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8019
4.8459 2.7163 2.2650 1.1884 1.1256 1.1256 0.9374 1.0066 1.0066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 996.99305709
-Hartree energ DENC = -2965.36031596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58055733
PAW double counting = 5770.38569780 -5708.93989609
entropy T*S EENTRO = 0.02426064
eigenvalues EBANDS = -564.62632108
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30780907 eV
energy without entropy = -90.33206971 energy(sigma->0) = -90.31589595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.3176326E-02 (-0.4288434E-04)
number of electron 49.9999924 magnetization
augmentation part 2.0406389 magnetization
Broyden mixing:
rms(total) = 0.36571E-02 rms(broyden)= 0.36562E-02
rms(prec ) = 0.54986E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7987
5.3856 2.7237 2.3213 1.5058 1.0351 1.0351 1.0697 1.0697 0.9202 0.9202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 996.99305709
-Hartree energ DENC = -2965.78329464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57869921
PAW double counting = 5769.95466428 -5708.51067365
entropy T*S EENTRO = 0.02420610
eigenvalues EBANDS = -564.20279498
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31098540 eV
energy without entropy = -90.33519150 energy(sigma->0) = -90.31905410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1392838E-02 (-0.3175114E-04)
number of electron 49.9999924 magnetization
augmentation part 2.0418920 magnetization
Broyden mixing:
rms(total) = 0.18496E-02 rms(broyden)= 0.18472E-02
rms(prec ) = 0.30787E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9225
6.5358 3.0689 2.4998 1.8661 1.0109 1.0109 0.9222 1.0125 1.0125 1.1038
1.1038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 996.99305709
-Hartree energ DENC = -2965.76322843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56945845
PAW double counting = 5766.91557372 -5705.46840534
entropy T*S EENTRO = 0.02419159
eigenvalues EBANDS = -564.21817652
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31237824 eV
energy without entropy = -90.33656983 energy(sigma->0) = -90.32044210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.8599404E-03 (-0.8428054E-05)
number of electron 49.9999924 magnetization
augmentation part 2.0420257 magnetization
Broyden mixing:
rms(total) = 0.17764E-02 rms(broyden)= 0.17762E-02
rms(prec ) = 0.23467E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9046
6.7406 3.1404 2.3444 2.3444 1.0322 1.0322 1.0491 1.0491 1.0785 1.0785
0.8857 1.0800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 996.99305709
-Hartree energ DENC = -2965.79630826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56756616
PAW double counting = 5767.77421974 -5706.32671524
entropy T*S EENTRO = 0.02420659
eigenvalues EBANDS = -564.18441546
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31323818 eV
energy without entropy = -90.33744477 energy(sigma->0) = -90.32130704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3142966E-03 (-0.4865730E-05)
number of electron 49.9999924 magnetization
augmentation part 2.0418889 magnetization
Broyden mixing:
rms(total) = 0.95708E-03 rms(broyden)= 0.95656E-03
rms(prec ) = 0.12532E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9786
7.1643 3.8642 2.6349 2.1726 1.7048 1.0400 1.0400 0.9196 0.9196 1.0700
1.0700 1.0612 1.0612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 996.99305709
-Hartree energ DENC = -2965.76175597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56535844
PAW double counting = 5767.87646982 -5706.42845229
entropy T*S EENTRO = 0.02421363
eigenvalues EBANDS = -564.21759439
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31355248 eV
energy without entropy = -90.33776611 energy(sigma->0) = -90.32162369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.1121202E-03 (-0.1432420E-05)
number of electron 49.9999924 magnetization
augmentation part 2.0416542 magnetization
Broyden mixing:
rms(total) = 0.33303E-03 rms(broyden)= 0.33251E-03
rms(prec ) = 0.49805E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9557
7.3193 4.1078 2.7239 2.2720 1.8876 1.0420 1.0420 1.0535 1.0535 1.0753
1.0753 0.9733 0.8768 0.8768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 996.99305709
-Hartree energ DENC = -2965.80049383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56806550
PAW double counting = 5769.60465442 -5708.15731765
entropy T*S EENTRO = 0.02421053
eigenvalues EBANDS = -564.18099186
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31366460 eV
energy without entropy = -90.33787512 energy(sigma->0) = -90.32173477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.6070548E-04 (-0.8330570E-06)
number of electron 49.9999924 magnetization
augmentation part 2.0415358 magnetization
Broyden mixing:
rms(total) = 0.33541E-03 rms(broyden)= 0.33527E-03
rms(prec ) = 0.43748E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9737
7.7061 4.3942 2.6356 2.4663 1.7215 1.5030 1.0974 1.0974 0.9112 0.9668
0.9668 1.0418 1.0418 1.0278 1.0278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 996.99305709
-Hartree energ DENC = -2965.79810419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56826747
PAW double counting = 5769.56119431 -5708.11407573
entropy T*S EENTRO = 0.02420904
eigenvalues EBANDS = -564.18342450
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31372530 eV
energy without entropy = -90.33793434 energy(sigma->0) = -90.32179498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.2594113E-04 (-0.2773982E-06)
number of electron 49.9999924 magnetization
augmentation part 2.0415310 magnetization
Broyden mixing:
rms(total) = 0.20623E-03 rms(broyden)= 0.20620E-03
rms(prec ) = 0.26961E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0148
7.8725 4.6867 2.6992 2.6992 1.9682 1.9682 1.0417 1.0417 1.0226 1.0226
1.1290 1.1290 0.9668 0.9668 1.0116 1.0116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 996.99305709
-Hartree energ DENC = -2965.78267562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56746969
PAW double counting = 5768.99066848 -5707.54353767
entropy T*S EENTRO = 0.02420845
eigenvalues EBANDS = -564.19809286
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31375124 eV
energy without entropy = -90.33795969 energy(sigma->0) = -90.32182072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.1033393E-04 (-0.2709321E-06)
number of electron 49.9999924 magnetization
augmentation part 2.0415975 magnetization
Broyden mixing:
rms(total) = 0.15552E-03 rms(broyden)= 0.15542E-03
rms(prec ) = 0.20197E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9557
7.8907 4.7597 2.8343 2.5922 2.1231 1.5809 1.0491 1.0491 1.0617 1.0617
1.1948 1.1948 1.1048 1.1048 0.9427 0.9427 0.7597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 996.99305709
-Hartree energ DENC = -2965.77315860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56697182
PAW double counting = 5768.50148189 -5707.05425781
entropy T*S EENTRO = 0.02420850
eigenvalues EBANDS = -564.20721566
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31376158 eV
energy without entropy = -90.33797008 energy(sigma->0) = -90.32183108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.7906528E-06 (-0.6453685E-07)
number of electron 49.9999924 magnetization
augmentation part 2.0415975 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 996.99305709
-Hartree energ DENC = -2965.77990560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56739221
PAW double counting = 5768.59011721 -5707.14296201
entropy T*S EENTRO = 0.02420793
eigenvalues EBANDS = -564.20082038
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31376237 eV
energy without entropy = -90.33797030 energy(sigma->0) = -90.32183168
--------------------------------------------------------------------------------------------------------
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 -79.6691 2 -79.8442 3 -79.6512 4 -79.4951 5 -93.0830
6 -93.1501 7 -92.8829 8 -92.9465 9 -39.6562 10 -39.6608
11 -39.7680 12 -39.6801 13 -39.3692 14 -39.4924 15 -40.0128
16 -39.7800 17 -39.9260 18 -43.8444
E-fermi : -5.7322 XC(G=0): -2.6241 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2594 2.00000
2 -23.9997 2.00000
3 -23.7269 2.00000
4 -23.3746 2.00000
5 -14.0780 2.00000
6 -13.4826 2.00000
7 -12.4967 2.00000
8 -11.4776 2.00000
9 -10.6190 2.00000
10 -9.7984 2.00000
11 -9.7361 2.00000
12 -9.3101 2.00000
13 -8.8940 2.00000
14 -8.8291 2.00000
15 -8.5102 2.00000
16 -7.9706 2.00000
17 -7.9496 2.00000
18 -7.7549 2.00000
19 -7.1780 2.00000
20 -6.9736 2.00000
21 -6.7482 2.00000
22 -6.6360 2.00000
23 -6.3784 2.00005
24 -6.0258 2.05810
25 -5.8785 1.94076
26 -0.0965 0.00000
27 0.0706 0.00000
28 0.4133 0.00000
29 0.6515 0.00000
30 0.8454 0.00000
31 1.3159 0.00000
32 1.3969 0.00000
33 1.5130 0.00000
34 1.5667 0.00000
35 1.7696 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2600 2.00000
2 -24.0001 2.00000
3 -23.7275 2.00000
4 -23.3750 2.00000
5 -14.0783 2.00000
6 -13.4829 2.00000
7 -12.4973 2.00000
8 -11.4776 2.00000
9 -10.6194 2.00000
10 -9.7984 2.00000
11 -9.7355 2.00000
12 -9.3116 2.00000
13 -8.8942 2.00000
14 -8.8313 2.00000
15 -8.5104 2.00000
16 -7.9696 2.00000
17 -7.9509 2.00000
18 -7.7541 2.00000
19 -7.1794 2.00000
20 -6.9748 2.00000
21 -6.7482 2.00000
22 -6.6402 2.00000
23 -6.3790 2.00005
24 -6.0248 2.05852
25 -5.8824 1.95295
26 -0.0313 0.00000
27 0.2991 0.00000
28 0.4067 0.00000
29 0.5997 0.00000
30 0.8822 0.00000
31 0.9646 0.00000
32 1.2827 0.00000
33 1.4562 0.00000
34 1.5212 0.00000
35 1.6687 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2600 2.00000
2 -24.0001 2.00000
3 -23.7274 2.00000
4 -23.3751 2.00000
5 -14.0776 2.00000
6 -13.4831 2.00000
7 -12.4989 2.00000
8 -11.4784 2.00000
9 -10.6147 2.00000
10 -9.7968 2.00000
11 -9.7439 2.00000
12 -9.3099 2.00000
13 -8.8930 2.00000
14 -8.8277 2.00000
15 -8.5124 2.00000
16 -7.9720 2.00000
17 -7.9521 2.00000
18 -7.7565 2.00000
19 -7.1780 2.00000
20 -6.9709 2.00000
21 -6.7524 2.00000
22 -6.6307 2.00000
23 -6.3831 2.00004
24 -6.0261 2.05799
25 -5.8755 1.93116
26 -0.0430 0.00000
27 0.1207 0.00000
28 0.5643 0.00000
29 0.5859 0.00000
30 0.7163 0.00000
31 1.0489 0.00000
32 1.3756 0.00000
33 1.3831 0.00000
34 1.5650 0.00000
35 1.7774 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2599 2.00000
2 -24.0002 2.00000
3 -23.7275 2.00000
4 -23.3750 2.00000
5 -14.0782 2.00000
6 -13.4828 2.00000
7 -12.4971 2.00000
8 -11.4782 2.00000
9 -10.6193 2.00000
10 -9.7990 2.00000
11 -9.7365 2.00000
12 -9.3105 2.00000
13 -8.8944 2.00000
14 -8.8295 2.00000
15 -8.5111 2.00000
16 -7.9710 2.00000
17 -7.9500 2.00000
18 -7.7555 2.00000
19 -7.1779 2.00000
20 -6.9747 2.00000
21 -6.7490 2.00000
22 -6.6365 2.00000
23 -6.3796 2.00005
24 -6.0262 2.05792
25 -5.8793 1.94327
26 -0.0921 0.00000
27 0.1242 0.00000
28 0.5655 0.00000
29 0.6438 0.00000
30 0.7460 0.00000
31 1.1330 0.00000
32 1.2783 0.00000
33 1.4928 0.00000
34 1.6522 0.00000
35 1.7063 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2599 2.00000
2 -24.0001 2.00000
3 -23.7275 2.00000
4 -23.3749 2.00000
5 -14.0775 2.00000
6 -13.4831 2.00000
7 -12.4991 2.00000
8 -11.4778 2.00000
9 -10.6147 2.00000
10 -9.7963 2.00000
11 -9.7429 2.00000
12 -9.3110 2.00000
13 -8.8927 2.00000
14 -8.8295 2.00000
15 -8.5120 2.00000
16 -7.9713 2.00000
17 -7.9519 2.00000
18 -7.7549 2.00000
19 -7.1788 2.00000
20 -6.9714 2.00000
21 -6.7516 2.00000
22 -6.6341 2.00000
23 -6.3832 2.00004
24 -6.0243 2.05872
25 -5.8783 1.94025
26 0.0407 0.00000
27 0.3169 0.00000
28 0.4479 0.00000
29 0.6843 0.00000
30 0.7562 0.00000
31 0.9397 0.00000
32 1.2666 0.00000
33 1.3105 0.00000
34 1.4495 0.00000
35 1.5429 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2599 2.00000
2 -24.0002 2.00000
3 -23.7274 2.00000
4 -23.3750 2.00000
5 -14.0775 2.00000
6 -13.4830 2.00000
7 -12.4989 2.00000
8 -11.4782 2.00000
9 -10.6146 2.00000
10 -9.7970 2.00000
11 -9.7438 2.00000
12 -9.3099 2.00000
13 -8.8931 2.00000
14 -8.8276 2.00000
15 -8.5128 2.00000
16 -7.9719 2.00000
17 -7.9519 2.00000
18 -7.7564 2.00000
19 -7.1772 2.00000
20 -6.9712 2.00000
21 -6.7526 2.00000
22 -6.6306 2.00000
23 -6.3835 2.00004
24 -6.0258 2.05811
25 -5.8754 1.93073
26 -0.0349 0.00000
27 0.1368 0.00000
28 0.5715 0.00000
29 0.7044 0.00000
30 0.8355 0.00000
31 1.0365 0.00000
32 1.1890 0.00000
33 1.3149 0.00000
34 1.4716 0.00000
35 1.5715 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2599 2.00000
2 -24.0001 2.00000
3 -23.7275 2.00000
4 -23.3750 2.00000
5 -14.0783 2.00000
6 -13.4829 2.00000
7 -12.4974 2.00000
8 -11.4776 2.00000
9 -10.6192 2.00000
10 -9.7986 2.00000
11 -9.7356 2.00000
12 -9.3117 2.00000
13 -8.8941 2.00000
14 -8.8312 2.00000
15 -8.5107 2.00000
16 -7.9695 2.00000
17 -7.9508 2.00000
18 -7.7538 2.00000
19 -7.1785 2.00000
20 -6.9753 2.00000
21 -6.7482 2.00000
22 -6.6400 2.00000
23 -6.3794 2.00005
24 -6.0241 2.05884
25 -5.8825 1.95327
26 -0.0281 0.00000
27 0.3153 0.00000
28 0.4931 0.00000
29 0.7108 0.00000
30 0.8666 0.00000
31 0.9732 0.00000
32 1.1310 0.00000
33 1.3460 0.00000
34 1.5063 0.00000
35 1.6192 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2595 2.00000
2 -23.9998 2.00000
3 -23.7270 2.00000
4 -23.3746 2.00000
5 -14.0774 2.00000
6 -13.4829 2.00000
7 -12.4988 2.00000
8 -11.4774 2.00000
9 -10.6143 2.00000
10 -9.7963 2.00000
11 -9.7426 2.00000
12 -9.3108 2.00000
13 -8.8923 2.00000
14 -8.8292 2.00000
15 -8.5118 2.00000
16 -7.9708 2.00000
17 -7.9514 2.00000
18 -7.7543 2.00000
19 -7.1774 2.00000
20 -6.9710 2.00000
21 -6.7511 2.00000
22 -6.6335 2.00000
23 -6.3833 2.00004
24 -6.0230 2.05927
25 -5.8782 1.93978
26 0.0534 0.00000
27 0.3002 0.00000
28 0.4676 0.00000
29 0.7300 0.00000
30 0.9633 0.00000
31 1.0303 0.00000
32 1.1459 0.00000
33 1.2206 0.00000
34 1.3405 0.00000
35 1.5910 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 -0.044 -0.025 0.009 0.055 0.031 -0.012
-16.756 20.560 0.056 0.032 -0.012 -0.071 -0.040 0.015
-0.044 0.056 -10.258 0.011 -0.050 12.672 -0.014 0.066
-0.025 0.032 0.011 -10.236 0.049 -0.014 12.643 -0.066
0.009 -0.012 -0.050 0.049 -10.341 0.066 -0.066 12.783
0.055 -0.071 12.672 -0.014 0.066 -15.574 0.019 -0.089
0.031 -0.040 -0.014 12.643 -0.066 0.019 -15.534 0.089
-0.012 0.015 0.066 -0.066 12.783 -0.089 0.089 -15.722
total augmentation occupancy for first ion, spin component: 1
3.011 0.573 0.155 0.087 -0.036 0.063 0.036 -0.015
0.573 0.140 0.144 0.080 -0.031 0.029 0.016 -0.007
0.155 0.144 2.291 -0.024 0.100 0.298 -0.015 0.069
0.087 0.080 -0.024 2.273 -0.093 -0.015 0.272 -0.067
-0.036 -0.031 0.100 -0.093 2.461 0.069 -0.067 0.412
0.063 0.029 0.298 -0.015 0.069 0.043 -0.005 0.019
0.036 0.016 -0.015 0.272 -0.067 -0.005 0.038 -0.018
-0.015 -0.007 0.069 -0.067 0.412 0.019 -0.018 0.077
------------------------ 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 468.91259 1132.95785 -604.87945 -37.27162 -109.12234 -460.03532
Hartree 1179.45921 1513.19693 273.12567 -46.02441 -67.18039 -323.80021
E(xc) -204.37808 -203.50750 -204.68998 0.12930 -0.10249 -0.29593
Local -2235.30126 -3188.14086 -265.42228 91.13102 170.12849 772.67505
n-local 16.72571 16.45748 17.01117 0.38609 -1.21870 -0.18797
augment 7.66113 5.90801 8.06538 -0.59751 0.50115 0.43292
Kinetic 757.14980 714.18201 766.18329 -7.69934 7.22514 10.64324
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2378508 -1.4130151 -3.0731382 0.0535240 0.2308664 -0.5682135
in kB -3.5854339 -2.2639008 -4.9237123 0.0857549 0.3698890 -0.9103787
external PRESSURE = -3.5910157 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
-----------------------------------------------------------------------------------------------
-.582E+02 0.190E+03 0.818E+02 0.621E+02 -.208E+03 -.920E+02 -.370E+01 0.181E+02 0.101E+02 -.129E-04 -.203E-03 0.937E-04
-.805E+02 -.699E+02 -.207E+01 0.671E+02 0.686E+02 0.170E+02 0.136E+02 0.117E+01 -.149E+02 -.809E-05 0.119E-03 0.246E-03
0.828E+02 0.678E+02 -.154E+03 -.824E+02 -.718E+02 0.167E+03 -.499E+00 0.395E+01 -.132E+02 -.425E-04 -.180E-03 0.297E-03
0.165E+03 -.929E+02 0.105E+03 -.194E+03 0.744E+02 -.123E+03 0.290E+02 0.183E+02 0.182E+02 -.157E-03 -.104E-03 -.334E-04
0.937E+02 0.158E+03 -.764E+01 -.956E+02 -.161E+03 0.747E+01 0.194E+01 0.232E+01 0.214E+00 -.155E-03 -.297E-03 0.141E-03
-.167E+03 0.601E+02 0.560E+02 0.170E+03 -.607E+02 -.568E+02 -.358E+01 0.354E+00 0.913E+00 0.178E-03 0.293E-03 0.224E-04
0.567E+02 -.792E+02 -.146E+03 -.570E+02 0.823E+02 0.149E+03 0.884E-01 -.279E+01 -.303E+01 -.977E-04 0.256E-03 0.343E-04
-.573E+02 -.149E+03 0.613E+02 0.571E+02 0.151E+03 -.623E+02 -.452E-01 -.228E+01 0.677E+00 -.344E-04 -.897E-04 0.631E-04
0.509E+01 0.415E+02 -.319E+02 -.490E+01 -.439E+02 0.340E+02 -.217E+00 0.234E+01 -.214E+01 -.870E-06 -.546E-04 0.447E-04
0.386E+02 0.235E+02 0.313E+02 -.409E+02 -.241E+02 -.335E+02 0.222E+01 0.501E+00 0.223E+01 0.124E-04 -.217E-04 0.717E-05
-.277E+02 0.114E+02 0.468E+02 0.288E+02 -.118E+02 -.501E+02 -.105E+01 0.300E+00 0.304E+01 0.192E-04 -.634E-05 -.365E-04
-.441E+02 0.152E+02 -.250E+02 0.465E+02 -.159E+02 0.272E+02 -.228E+01 0.643E+00 -.217E+01 0.209E-04 0.193E-04 0.243E-04
0.379E+02 -.871E+01 -.384E+02 -.404E+02 0.878E+01 0.403E+02 0.253E+01 -.131E+00 -.192E+01 -.121E-04 0.835E-05 0.390E-04
-.208E+02 -.295E+02 -.407E+02 0.232E+02 0.310E+02 0.420E+02 -.241E+01 -.152E+01 -.130E+01 0.110E-04 0.416E-04 0.486E-04
0.503E+01 -.392E+02 -.134E+02 -.687E+01 0.409E+02 0.152E+02 0.193E+01 -.149E+01 -.181E+01 0.414E-06 0.487E-04 0.233E-04
0.143E+01 -.180E+02 0.444E+02 -.217E+01 0.182E+02 -.472E+02 0.802E+00 -.319E+00 0.292E+01 -.681E-05 0.292E-04 -.355E-04
-.370E+02 -.252E+02 0.118E+01 0.398E+02 0.263E+02 -.749E+00 -.288E+01 -.114E+01 -.366E+00 -.256E-04 0.929E-06 -.819E-07
-.252E+02 -.884E+02 0.311E+02 0.296E+02 0.953E+02 -.334E+02 -.429E+01 -.681E+01 0.211E+01 -.668E-04 -.106E-03 0.452E-04
-----------------------------------------------------------------------------------------------
-.312E+02 -.315E+02 0.520E+00 -.711E-14 -.568E-13 0.711E-13 0.312E+02 0.315E+02 -.515E+00 -.378E-03 -.247E-03 0.102E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73852 2.37469 4.87400 0.175155 0.120934 -0.099453
5.43220 4.95824 4.88066 0.148315 -0.103683 0.008661
2.93055 3.62470 6.46117 -0.077825 -0.068740 0.011389
2.12351 5.90386 5.18296 -0.064522 -0.250698 0.283294
3.29326 2.26096 5.64261 -0.041732 -0.029954 0.037872
5.97542 3.43085 4.63549 -0.103724 -0.263814 0.124960
2.53253 5.20016 6.63678 -0.170767 0.288121 0.053379
5.56588 6.51416 4.38747 -0.171190 0.301962 -0.282376
3.38983 1.15732 6.63576 -0.033348 -0.028668 -0.030732
2.25663 2.01540 4.60720 -0.066140 -0.068433 -0.011080
6.45935 3.29825 3.24465 0.056004 -0.062444 -0.164721
7.03350 3.13702 5.63027 0.120411 -0.008507 0.041320
1.34751 5.25354 7.53338 -0.025142 -0.058002 -0.044475
3.67932 5.93191 7.24512 0.023628 -0.015944 -0.008679
4.58618 7.24892 5.24039 0.090646 0.233595 -0.045077
5.17043 6.66823 2.94389 0.069763 -0.049155 0.171294
6.94599 7.05456 4.56947 -0.040317 -0.030541 0.063913
2.64024 6.69241 4.95931 0.110786 0.093973 -0.109491
-----------------------------------------------------------------------------------
total drift: -0.023062 -0.006154 0.005730
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3137623674 eV
energy without entropy= -90.3379703001 energy(sigma->0) = -90.32183168
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.974 0.005 4.216
2 1.236 2.978 0.005 4.219
3 1.233 2.988 0.004 4.225
4 1.246 2.941 0.011 4.197
5 0.672 0.961 0.313 1.947
6 0.674 0.965 0.309 1.947
7 0.673 0.960 0.299 1.933
8 0.687 0.981 0.208 1.876
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.152 0.001 0.000 0.153
16 0.149 0.001 0.000 0.150
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 9.18 15.76 1.16 26.09
total amount of memory used by VASP MPI-rank0 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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): 161.854
User time (sec): 160.902
System time (sec): 0.952
Elapsed time (sec): 162.171
Maximum memory used (kb): 894056.
Average memory used (kb): N/A
Minor page faults: 179215
Major page faults: 0
Voluntary context switches: 5841