iterations/neb0_image01_iter265_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 08:52:21
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 0.462 0.260 0.480- 6 1.64 5 1.64
2 0.554 0.478 0.350- 6 1.64 8 1.65
3 0.322 0.369 0.685- 5 1.64 7 1.65
4 0.273 0.631 0.621- 18 0.97 7 1.65
5 0.327 0.249 0.572- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.595 0.339 0.426- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.254 0.511 0.733- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.541 0.642 0.359- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.333 0.119 0.644- 5 1.48
10 0.208 0.258 0.484- 5 1.49
11 0.662 0.251 0.327- 6 1.48
12 0.683 0.372 0.542- 6 1.49
13 0.107 0.494 0.746- 7 1.48
14 0.320 0.548 0.861- 7 1.49
15 0.408 0.683 0.304- 8 1.49
16 0.651 0.705 0.281- 8 1.49
17 0.552 0.688 0.501- 8 1.50
18 0.359 0.676 0.617- 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)
0.462159010 0.259859650 0.479960820
0.554249530 0.478219710 0.349603460
0.321714100 0.368566770 0.684604780
0.272656850 0.631165000 0.620547600
0.327297710 0.248905960 0.572345590
0.595085780 0.339128430 0.426386300
0.254036030 0.511123060 0.732548760
0.540511330 0.642052760 0.358614610
0.332571000 0.118910170 0.643876330
0.208134420 0.257540120 0.483589790
0.661917320 0.251495570 0.327025960
0.682872390 0.372044940 0.542417540
0.107240060 0.494062580 0.745733930
0.320449880 0.547541190 0.860794270
0.408037480 0.682513530 0.304234980
0.650694340 0.705446340 0.281094730
0.551817480 0.687743180 0.501148380
0.358641180 0.676198710 0.616530070
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)
0.46215901 0.25985965 0.47996082
0.55424953 0.47821971 0.34960346
0.32171410 0.36856677 0.68460478
0.27265685 0.63116500 0.62054760
0.32729771 0.24890596 0.57234559
0.59508578 0.33912843 0.42638630
0.25403603 0.51112306 0.73254876
0.54051133 0.64205276 0.35861461
0.33257100 0.11891017 0.64387633
0.20813442 0.25754012 0.48358979
0.66191732 0.25149557 0.32702596
0.68287239 0.37204494 0.54241754
0.10724006 0.49406258 0.74573393
0.32044988 0.54754119 0.86079427
0.40803748 0.68251353 0.30423498
0.65069434 0.70544634 0.28109473
0.55181748 0.68774318 0.50114838
0.35864118 0.67619871 0.61653007
position of ions in cartesian coordinates (Angst):
4.62159010 2.59859650 4.79960820
5.54249530 4.78219710 3.49603460
3.21714100 3.68566770 6.84604780
2.72656850 6.31165000 6.20547600
3.27297710 2.48905960 5.72345590
5.95085780 3.39128430 4.26386300
2.54036030 5.11123060 7.32548760
5.40511330 6.42052760 3.58614610
3.32571000 1.18910170 6.43876330
2.08134420 2.57540120 4.83589790
6.61917320 2.51495570 3.27025960
6.82872390 3.72044940 5.42417540
1.07240060 4.94062580 7.45733930
3.20449880 5.47541190 8.60794270
4.08037480 6.82513530 3.04234980
6.50694340 7.05446340 2.81094730
5.51817480 6.87743180 5.01148380
3.58641180 6.76198710 6.16530070
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1347
Maximum index for augmentation-charges 4065 (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) : 0.3628110E+03 (-0.1433105E+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 = 838.24683093
-Hartree energ DENC = -2632.64872192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85443828
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00982237
eigenvalues EBANDS = -275.37622977
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.81095789 eV
energy without entropy = 362.80113551 energy(sigma->0) = 362.80768376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 820
total energy-change (2. order) :-0.3588294E+03 (-0.3446872E+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 = 838.24683093
-Hartree energ DENC = -2632.64872192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85443828
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00164113
eigenvalues EBANDS = -634.19748636
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.98152004 eV
energy without entropy = 3.97987892 energy(sigma->0) = 3.98097300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9945264E+02 (-0.9909638E+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 = 838.24683093
-Hartree energ DENC = -2632.64872192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85443828
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02231039
eigenvalues EBANDS = -733.67079336
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.47111770 eV
energy without entropy = -95.49342808 energy(sigma->0) = -95.47855449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4765328E+01 (-0.4752255E+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 = 838.24683093
-Hartree energ DENC = -2632.64872192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85443828
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03084730
eigenvalues EBANDS = -738.44465803
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23644546 eV
energy without entropy = -100.26729275 energy(sigma->0) = -100.24672789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9300106E-01 (-0.9296271E-01)
number of electron 50.0000159 magnetization
augmentation part 2.6706801 magnetization
Broyden mixing:
rms(total) = 0.22222E+01 rms(broyden)= 0.22212E+01
rms(prec ) = 0.27324E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.24683093
-Hartree energ DENC = -2632.64872192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85443828
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03042267
eigenvalues EBANDS = -738.53723446
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32944651 eV
energy without entropy = -100.35986918 energy(sigma->0) = -100.33958740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8625605E+01 (-0.3093588E+01)
number of electron 50.0000135 magnetization
augmentation part 2.1074456 magnetization
Broyden mixing:
rms(total) = 0.11694E+01 rms(broyden)= 0.11690E+01
rms(prec ) = 0.13019E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1673
1.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.24683093
-Hartree energ DENC = -2735.67158672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62515017
PAW double counting = 3105.97731191 -3044.39017805
entropy T*S EENTRO = 0.01996908
eigenvalues EBANDS = -632.14648998
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70384146 eV
energy without entropy = -91.72381055 energy(sigma->0) = -91.71049782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8095515E+00 (-0.1833570E+00)
number of electron 50.0000133 magnetization
augmentation part 2.0205371 magnetization
Broyden mixing:
rms(total) = 0.48416E+00 rms(broyden)= 0.48409E+00
rms(prec ) = 0.58982E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2616
1.1410 1.3822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.24683093
-Hartree energ DENC = -2761.77255674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.71268728
PAW double counting = 4732.17431460 -4670.69576825
entropy T*S EENTRO = 0.01866708
eigenvalues EBANDS = -607.21361609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89429000 eV
energy without entropy = -90.91295707 energy(sigma->0) = -90.90051236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3787016E+00 (-0.5551418E-01)
number of electron 50.0000134 magnetization
augmentation part 2.0440059 magnetization
Broyden mixing:
rms(total) = 0.16818E+00 rms(broyden)= 0.16817E+00
rms(prec ) = 0.22796E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4690
2.2072 1.0999 1.0999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.24683093
-Hartree energ DENC = -2776.64243206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.94932744
PAW double counting = 5445.63639253 -5384.15844593
entropy T*S EENTRO = 0.01793280
eigenvalues EBANDS = -593.20034532
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51558842 eV
energy without entropy = -90.53352121 energy(sigma->0) = -90.52156602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8410255E-01 (-0.1355353E-01)
number of electron 50.0000134 magnetization
augmentation part 2.0471384 magnetization
Broyden mixing:
rms(total) = 0.42622E-01 rms(broyden)= 0.42599E-01
rms(prec ) = 0.84132E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5254
2.3787 1.1076 1.1076 1.5078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.24683093
-Hartree energ DENC = -2792.61289167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98520534
PAW double counting = 5757.97342001 -5696.55126476
entropy T*S EENTRO = 0.01744159
eigenvalues EBANDS = -578.12537851
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43148586 eV
energy without entropy = -90.44892746 energy(sigma->0) = -90.43729973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4878716E-02 (-0.4554390E-02)
number of electron 50.0000133 magnetization
augmentation part 2.0361088 magnetization
Broyden mixing:
rms(total) = 0.31630E-01 rms(broyden)= 0.31617E-01
rms(prec ) = 0.53501E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5425
2.2849 2.2849 0.9097 1.1165 1.1165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.24683093
-Hartree energ DENC = -2801.29526863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35363769
PAW double counting = 5794.89333821 -5733.48481121
entropy T*S EENTRO = 0.01726453
eigenvalues EBANDS = -569.79274987
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42660715 eV
energy without entropy = -90.44387168 energy(sigma->0) = -90.43236199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3771020E-02 (-0.6463701E-03)
number of electron 50.0000133 magnetization
augmentation part 2.0383355 magnetization
Broyden mixing:
rms(total) = 0.13907E-01 rms(broyden)= 0.13906E-01
rms(prec ) = 0.32189E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5481
2.6762 1.9551 1.0437 1.1496 1.2321 1.2321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.24683093
-Hartree energ DENC = -2802.21250080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30364529
PAW double counting = 5743.25383359 -5681.81263621
entropy T*S EENTRO = 0.01696164
eigenvalues EBANDS = -568.86166379
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43037817 eV
energy without entropy = -90.44733981 energy(sigma->0) = -90.43603205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3600447E-02 (-0.7210496E-03)
number of electron 50.0000134 magnetization
augmentation part 2.0431153 magnetization
Broyden mixing:
rms(total) = 0.13150E-01 rms(broyden)= 0.13138E-01
rms(prec ) = 0.23173E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5152
2.6090 2.6090 0.9538 1.1243 1.1243 1.0930 1.0930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.24683093
-Hartree energ DENC = -2804.54583946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37041584
PAW double counting = 5739.99558927 -5678.54084569
entropy T*S EENTRO = 0.01657492
eigenvalues EBANDS = -566.61185562
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43397862 eV
energy without entropy = -90.45055353 energy(sigma->0) = -90.43950359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 885
total energy-change (2. order) :-0.2610038E-02 (-0.1651003E-03)
number of electron 50.0000134 magnetization
augmentation part 2.0415182 magnetization
Broyden mixing:
rms(total) = 0.74818E-02 rms(broyden)= 0.74804E-02
rms(prec ) = 0.14500E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6477
3.3114 2.5762 2.0157 0.9286 1.0871 1.0871 1.0878 1.0878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.24683093
-Hartree energ DENC = -2805.45438143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36070079
PAW double counting = 5722.34877206 -5660.89252764
entropy T*S EENTRO = 0.01662480
eigenvalues EBANDS = -565.69775935
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43658865 eV
energy without entropy = -90.45321345 energy(sigma->0) = -90.44213025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3019640E-02 (-0.1293802E-03)
number of electron 50.0000133 magnetization
augmentation part 2.0402879 magnetization
Broyden mixing:
rms(total) = 0.58963E-02 rms(broyden)= 0.58934E-02
rms(prec ) = 0.92309E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7162
4.4251 2.4662 2.3614 1.1372 1.1372 1.0517 0.9028 0.9822 0.9822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.24683093
-Hartree energ DENC = -2806.84492729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39356457
PAW double counting = 5731.36064675 -5669.90486992
entropy T*S EENTRO = 0.01652672
eigenvalues EBANDS = -564.34253125
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43960829 eV
energy without entropy = -90.45613501 energy(sigma->0) = -90.44511720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1957156E-02 (-0.3713483E-04)
number of electron 50.0000133 magnetization
augmentation part 2.0391885 magnetization
Broyden mixing:
rms(total) = 0.46313E-02 rms(broyden)= 0.46301E-02
rms(prec ) = 0.68072E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7794
5.1833 2.6415 2.3803 1.4625 1.0710 1.0710 1.0731 1.0731 0.9189 0.9189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.24683093
-Hartree energ DENC = -2807.38017023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40896209
PAW double counting = 5736.61391337 -5675.16138030
entropy T*S EENTRO = 0.01642715
eigenvalues EBANDS = -563.82129965
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44156545 eV
energy without entropy = -90.45799260 energy(sigma->0) = -90.44704116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1494644E-02 (-0.8453313E-04)
number of electron 50.0000133 magnetization
augmentation part 2.0412115 magnetization
Broyden mixing:
rms(total) = 0.35931E-02 rms(broyden)= 0.35887E-02
rms(prec ) = 0.49543E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8875
6.1114 3.0342 2.5733 1.8522 1.0192 1.0192 1.1337 1.1337 1.0730 0.9389
0.8736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.24683093
-Hartree energ DENC = -2807.29751940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39320076
PAW double counting = 5730.99810275 -5669.54096785
entropy T*S EENTRO = 0.01636851
eigenvalues EBANDS = -563.89422700
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44306009 eV
energy without entropy = -90.45942861 energy(sigma->0) = -90.44851626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.7057757E-03 (-0.1265000E-04)
number of electron 50.0000133 magnetization
augmentation part 2.0412196 magnetization
Broyden mixing:
rms(total) = 0.26667E-02 rms(broyden)= 0.26665E-02
rms(prec ) = 0.33705E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8727
6.5047 3.1025 2.5050 2.1412 1.0334 1.0334 1.1423 1.1423 1.0602 0.8935
0.9567 0.9567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.24683093
-Hartree energ DENC = -2807.34426068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39222122
PAW double counting = 5732.63602816 -5671.17902476
entropy T*S EENTRO = 0.01640483
eigenvalues EBANDS = -563.84711677
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44376587 eV
energy without entropy = -90.46017070 energy(sigma->0) = -90.44923415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2542367E-03 (-0.1133124E-04)
number of electron 50.0000133 magnetization
augmentation part 2.0408891 magnetization
Broyden mixing:
rms(total) = 0.91814E-03 rms(broyden)= 0.91595E-03
rms(prec ) = 0.12532E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9424
6.9919 3.4713 2.4688 2.4688 1.6626 1.0508 1.0508 1.1572 1.1572 1.0093
1.0093 0.8768 0.8768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.24683093
-Hartree energ DENC = -2807.31477961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39020582
PAW double counting = 5733.25370243 -5671.79654828
entropy T*S EENTRO = 0.01641531
eigenvalues EBANDS = -563.87499790
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44402011 eV
energy without entropy = -90.46043541 energy(sigma->0) = -90.44949187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 514
total energy-change (2. order) :-0.1629693E-03 (-0.2994975E-05)
number of electron 50.0000133 magnetization
augmentation part 2.0405499 magnetization
Broyden mixing:
rms(total) = 0.57550E-03 rms(broyden)= 0.57488E-03
rms(prec ) = 0.73927E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9494
7.2640 4.0906 2.7058 2.2574 1.8288 1.0324 1.0324 1.1282 1.1282 1.0828
1.0828 0.9620 0.8482 0.8482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.24683093
-Hartree energ DENC = -2807.33494703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39197706
PAW double counting = 5734.97772555 -5673.52117467
entropy T*S EENTRO = 0.01640539
eigenvalues EBANDS = -563.85615149
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44418308 eV
energy without entropy = -90.46058846 energy(sigma->0) = -90.44965154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3094049E-04 (-0.5187542E-06)
number of electron 50.0000133 magnetization
augmentation part 2.0404727 magnetization
Broyden mixing:
rms(total) = 0.75541E-03 rms(broyden)= 0.75533E-03
rms(prec ) = 0.92803E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9361
7.5207 4.1573 2.5909 1.9788 1.9788 1.0611 1.0611 1.4710 1.1980 1.1980
1.1223 1.1223 0.8760 0.8526 0.8526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.24683093
-Hartree energ DENC = -2807.34254859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39255603
PAW double counting = 5735.16231216 -5673.70589860
entropy T*S EENTRO = 0.01641347
eigenvalues EBANDS = -563.84903060
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44421402 eV
energy without entropy = -90.46062748 energy(sigma->0) = -90.44968517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.3141851E-04 (-0.5352655E-06)
number of electron 50.0000133 magnetization
augmentation part 2.0405000 magnetization
Broyden mixing:
rms(total) = 0.48376E-03 rms(broyden)= 0.48369E-03
rms(prec ) = 0.61785E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9553
7.6407 4.5600 2.7541 2.7541 2.1289 1.5190 1.0387 1.0387 1.0798 1.0798
1.0912 1.0912 0.8884 0.8884 0.8941 0.8382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.24683093
-Hartree energ DENC = -2807.33010128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39207115
PAW double counting = 5733.95429637 -5672.49794390
entropy T*S EENTRO = 0.01641215
eigenvalues EBANDS = -563.86096204
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44424543 eV
energy without entropy = -90.46065758 energy(sigma->0) = -90.44971615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1185470E-04 (-0.5173479E-06)
number of electron 50.0000133 magnetization
augmentation part 2.0405840 magnetization
Broyden mixing:
rms(total) = 0.20732E-03 rms(broyden)= 0.20698E-03
rms(prec ) = 0.26006E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9102
7.6392 4.6458 2.7516 2.7516 2.0336 1.7019 1.0442 1.0442 1.0519 1.0519
1.1066 1.1066 0.9872 0.9872 0.8768 0.8768 0.8161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.24683093
-Hartree energ DENC = -2807.31998981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39156655
PAW double counting = 5733.62673692 -5672.17024337
entropy T*S EENTRO = 0.01640490
eigenvalues EBANDS = -563.87071460
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44425729 eV
energy without entropy = -90.46066218 energy(sigma->0) = -90.44972559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1543310E-05 (-0.1666862E-06)
number of electron 50.0000133 magnetization
augmentation part 2.0405840 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.24683093
-Hartree energ DENC = -2807.31835110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39138901
PAW double counting = 5733.69257397 -5672.23605352
entropy T*S EENTRO = 0.01640320
eigenvalues EBANDS = -563.87220251
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44425883 eV
energy without entropy = -90.46066203 energy(sigma->0) = -90.44972657
--------------------------------------------------------------------------------------------------------
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 -79.6995 2 -79.7126 3 -79.6442 4 -79.6438 5 -93.0935
6 -93.1126 7 -92.9753 8 -92.8731 9 -39.6314 10 -39.6239
11 -39.6499 12 -39.6412 13 -39.6275 14 -39.6261 15 -39.7944
16 -39.7985 17 -39.9333 18 -43.9228
E-fermi : -5.8151 XC(G=0): -2.6581 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2123 2.00000
2 -24.0258 2.00000
3 -23.6777 2.00000
4 -23.3496 2.00000
5 -14.1122 2.00000
6 -13.3734 2.00000
7 -12.6454 2.00000
8 -11.6010 2.00000
9 -10.5924 2.00000
10 -9.7292 2.00000
11 -9.4597 2.00000
12 -9.2704 2.00000
13 -9.0501 2.00000
14 -8.6178 2.00000
15 -8.4587 2.00000
16 -8.2155 2.00000
17 -7.9143 2.00000
18 -7.7387 2.00000
19 -7.1689 2.00000
20 -6.8604 2.00000
21 -6.7239 2.00000
22 -6.5634 2.00000
23 -6.3672 2.00067
24 -6.2190 2.01499
25 -5.9769 1.98472
26 -0.0283 0.00000
27 0.0379 0.00000
28 0.5499 0.00000
29 0.6698 0.00000
30 0.7106 0.00000
31 1.0970 0.00000
32 1.3832 0.00000
33 1.5064 0.00000
34 1.6231 0.00000
35 1.6627 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2130 2.00000
2 -24.0263 2.00000
3 -23.6782 2.00000
4 -23.3501 2.00000
5 -14.1125 2.00000
6 -13.3736 2.00000
7 -12.6460 2.00000
8 -11.6012 2.00000
9 -10.5919 2.00000
10 -9.7291 2.00000
11 -9.4622 2.00000
12 -9.2707 2.00000
13 -9.0498 2.00000
14 -8.6183 2.00000
15 -8.4586 2.00000
16 -8.2151 2.00000
17 -7.9154 2.00000
18 -7.7395 2.00000
19 -7.1712 2.00000
20 -6.8619 2.00000
21 -6.7245 2.00000
22 -6.5645 2.00000
23 -6.3703 2.00062
24 -6.2128 2.01659
25 -5.9828 1.99850
26 0.0323 0.00000
27 0.0952 0.00000
28 0.5778 0.00000
29 0.6817 0.00000
30 0.7781 0.00000
31 0.9451 0.00000
32 1.2396 0.00000
33 1.4336 0.00000
34 1.6545 0.00000
35 1.6872 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2129 2.00000
2 -24.0263 2.00000
3 -23.6782 2.00000
4 -23.3501 2.00000
5 -14.1122 2.00000
6 -13.3735 2.00000
7 -12.6469 2.00000
8 -11.6017 2.00000
9 -10.5902 2.00000
10 -9.7298 2.00000
11 -9.4603 2.00000
12 -9.2719 2.00000
13 -9.0499 2.00000
14 -8.6167 2.00000
15 -8.4622 2.00000
16 -8.2173 2.00000
17 -7.9183 2.00000
18 -7.7383 2.00000
19 -7.1682 2.00000
20 -6.8622 2.00000
21 -6.7280 2.00000
22 -6.5635 2.00000
23 -6.3647 2.00071
24 -6.2201 2.01472
25 -5.9713 1.97026
26 -0.0027 0.00000
27 0.0766 0.00000
28 0.5175 0.00000
29 0.6497 0.00000
30 0.9682 0.00000
31 0.9768 0.00000
32 1.0690 0.00000
33 1.4334 0.00000
34 1.5848 0.00000
35 1.7094 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2129 2.00000
2 -24.0263 2.00000
3 -23.6783 2.00000
4 -23.3499 2.00000
5 -14.1126 2.00000
6 -13.3733 2.00000
7 -12.6460 2.00000
8 -11.6018 2.00000
9 -10.5922 2.00000
10 -9.7299 2.00000
11 -9.4610 2.00000
12 -9.2720 2.00000
13 -9.0485 2.00000
14 -8.6169 2.00000
15 -8.4592 2.00000
16 -8.2167 2.00000
17 -7.9157 2.00000
18 -7.7390 2.00000
19 -7.1716 2.00000
20 -6.8581 2.00000
21 -6.7247 2.00000
22 -6.5623 2.00000
23 -6.3719 2.00059
24 -6.2199 2.01476
25 -5.9774 1.98603
26 0.0269 0.00000
27 0.1171 0.00000
28 0.4903 0.00000
29 0.6573 0.00000
30 0.7801 0.00000
31 1.0208 0.00000
32 1.1558 0.00000
33 1.4231 0.00000
34 1.6123 0.00000
35 1.6900 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2128 2.00000
2 -24.0263 2.00000
3 -23.6782 2.00000
4 -23.3501 2.00000
5 -14.1121 2.00000
6 -13.3734 2.00000
7 -12.6470 2.00000
8 -11.6015 2.00000
9 -10.5895 2.00000
10 -9.7292 2.00000
11 -9.4625 2.00000
12 -9.2717 2.00000
13 -9.0490 2.00000
14 -8.6166 2.00000
15 -8.4619 2.00000
16 -8.2166 2.00000
17 -7.9187 2.00000
18 -7.7385 2.00000
19 -7.1698 2.00000
20 -6.8629 2.00000
21 -6.7275 2.00000
22 -6.5638 2.00000
23 -6.3670 2.00067
24 -6.2132 2.01647
25 -5.9760 1.98261
26 0.0466 0.00000
27 0.1113 0.00000
28 0.5908 0.00000
29 0.7230 0.00000
30 0.8488 0.00000
31 1.0292 0.00000
32 1.2041 0.00000
33 1.2880 0.00000
34 1.4744 0.00000
35 1.5390 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2129 2.00000
2 -24.0263 2.00000
3 -23.6783 2.00000
4 -23.3499 2.00000
5 -14.1123 2.00000
6 -13.3731 2.00000
7 -12.6471 2.00000
8 -11.6017 2.00000
9 -10.5897 2.00000
10 -9.7299 2.00000
11 -9.4611 2.00000
12 -9.2732 2.00000
13 -9.0478 2.00000
14 -8.6152 2.00000
15 -8.4623 2.00000
16 -8.2181 2.00000
17 -7.9191 2.00000
18 -7.7381 2.00000
19 -7.1700 2.00000
20 -6.8589 2.00000
21 -6.7278 2.00000
22 -6.5617 2.00000
23 -6.3687 2.00064
24 -6.2206 2.01461
25 -5.9710 1.96924
26 0.0413 0.00000
27 0.1352 0.00000
28 0.5437 0.00000
29 0.6751 0.00000
30 0.8081 0.00000
31 1.0077 0.00000
32 1.1376 0.00000
33 1.3025 0.00000
34 1.4599 0.00000
35 1.7699 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2127 2.00000
2 -24.0262 2.00000
3 -23.6782 2.00000
4 -23.3501 2.00000
5 -14.1126 2.00000
6 -13.3733 2.00000
7 -12.6461 2.00000
8 -11.6016 2.00000
9 -10.5915 2.00000
10 -9.7293 2.00000
11 -9.4629 2.00000
12 -9.2719 2.00000
13 -9.0478 2.00000
14 -8.6167 2.00000
15 -8.4589 2.00000
16 -8.2159 2.00000
17 -7.9160 2.00000
18 -7.7394 2.00000
19 -7.1733 2.00000
20 -6.8587 2.00000
21 -6.7242 2.00000
22 -6.5627 2.00000
23 -6.3739 2.00056
24 -6.2131 2.01651
25 -5.9823 1.99752
26 0.0456 0.00000
27 0.1927 0.00000
28 0.6187 0.00000
29 0.6592 0.00000
30 0.8043 0.00000
31 0.9940 0.00000
32 1.1883 0.00000
33 1.2770 0.00000
34 1.4077 0.00000
35 1.5925 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2125 2.00000
2 -24.0259 2.00000
3 -23.6778 2.00000
4 -23.3496 2.00000
5 -14.1121 2.00000
6 -13.3730 2.00000
7 -12.6469 2.00000
8 -11.6012 2.00000
9 -10.5888 2.00000
10 -9.7291 2.00000
11 -9.4629 2.00000
12 -9.2726 2.00000
13 -9.0467 2.00000
14 -8.6148 2.00000
15 -8.4616 2.00000
16 -8.2169 2.00000
17 -7.9190 2.00000
18 -7.7376 2.00000
19 -7.1712 2.00000
20 -6.8590 2.00000
21 -6.7269 2.00000
22 -6.5616 2.00000
23 -6.3702 2.00062
24 -6.2131 2.01650
25 -5.9754 1.98087
26 0.0811 0.00000
27 0.1744 0.00000
28 0.5848 0.00000
29 0.6736 0.00000
30 0.9548 0.00000
31 1.0859 0.00000
32 1.1305 0.00000
33 1.2967 0.00000
34 1.4145 0.00000
35 1.5136 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
13.683 -16.766 -0.034 -0.019 0.001 0.042 0.024 -0.001
-16.766 20.573 0.043 0.024 -0.001 -0.054 -0.031 0.001
-0.034 0.043 -10.245 0.018 -0.041 12.654 -0.024 0.055
-0.019 0.024 0.018 -10.259 0.067 -0.024 12.673 -0.090
0.001 -0.001 -0.041 0.067 -10.344 0.055 -0.090 12.787
0.042 -0.054 12.654 -0.024 0.055 -15.550 0.032 -0.073
0.024 -0.031 -0.024 12.673 -0.090 0.032 -15.575 0.121
-0.001 0.001 0.055 -0.090 12.787 -0.073 0.121 -15.729
total augmentation occupancy for first ion, spin component: 1
3.024 0.580 0.116 0.065 -0.003 0.047 0.026 -0.001
0.580 0.140 0.108 0.061 -0.003 0.021 0.012 -0.000
0.116 0.108 2.265 -0.036 0.083 0.275 -0.024 0.056
0.065 0.061 -0.036 2.306 -0.136 -0.024 0.297 -0.092
-0.003 -0.003 0.083 -0.136 2.467 0.056 -0.092 0.411
0.047 0.021 0.275 -0.024 0.056 0.038 -0.007 0.016
0.026 0.012 -0.024 0.297 -0.092 -0.007 0.044 -0.026
-0.001 -0.000 0.056 -0.092 0.411 0.016 -0.026 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 -21.73919 853.78924 6.19476 -26.42229 -90.84780 -594.92645
Hartree 711.44480 1308.77441 787.10512 -39.93831 -51.19707 -425.23351
E(xc) -204.14518 -203.61037 -204.38287 0.10546 -0.08477 -0.33257
Local -1264.42730 -2720.61736 -1386.42926 75.11021 137.56310 1006.74080
n-local 17.13907 16.71521 15.90365 0.38734 -0.44548 -0.19379
augment 6.89031 6.67398 8.12402 -0.60450 0.26681 0.49928
Kinetic 744.32013 727.95054 762.95201 -8.55182 4.46693 13.32329
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9843018 -2.7912988 -2.9995225 0.0860996 -0.2782842 -0.1229624
in kB -4.7813807 -4.4721556 -4.8057670 0.1379468 -0.4458606 -0.1970076
external PRESSURE = -4.6864344 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
-----------------------------------------------------------------------------------------------
-.268E+02 0.160E+03 0.561E+02 0.271E+02 -.174E+03 -.639E+02 -.382E+00 0.137E+02 0.778E+01 -.155E-03 -.688E-03 0.268E-03
-.500E+02 -.340E+02 0.143E+03 0.448E+02 0.286E+02 -.160E+03 0.521E+01 0.544E+01 0.173E+02 0.284E-03 0.277E-03 -.379E-03
0.136E+02 0.640E+02 -.144E+03 -.178E+01 -.679E+02 0.158E+03 -.118E+02 0.402E+01 -.131E+02 -.750E-04 -.268E-03 0.346E-03
0.100E+03 -.158E+03 0.372E+02 -.133E+03 0.163E+03 -.573E+02 0.322E+02 -.521E+01 0.201E+02 -.831E-03 0.780E-03 -.931E-04
0.104E+03 0.136E+03 0.174E+01 -.107E+03 -.138E+03 -.199E+01 0.288E+01 0.245E+01 0.265E+00 -.243E-03 -.245E-03 0.340E-03
-.156E+03 0.663E+02 0.156E+02 0.159E+03 -.672E+02 -.151E+02 -.364E+01 0.877E+00 -.518E+00 0.405E-03 -.506E-03 0.262E-03
0.863E+02 -.356E+02 -.141E+03 -.880E+02 0.373E+02 0.143E+03 0.167E+01 -.174E+01 -.237E+01 -.105E-03 0.460E-03 -.229E-03
-.216E+02 -.144E+03 0.395E+02 0.213E+02 0.148E+03 -.396E+02 0.269E+00 -.313E+01 0.165E+00 -.442E-04 0.759E-03 -.334E-04
0.712E+01 0.450E+02 -.220E+02 -.701E+01 -.478E+02 0.236E+02 -.112E+00 0.280E+01 -.154E+01 -.411E-04 -.935E-04 0.440E-04
0.444E+02 0.137E+02 0.269E+02 -.470E+02 -.135E+02 -.289E+02 0.253E+01 -.176E+00 0.189E+01 -.544E-04 -.536E-04 0.584E-04
-.318E+02 0.307E+02 0.310E+02 0.332E+02 -.326E+02 -.332E+02 -.144E+01 0.190E+01 0.217E+01 0.729E-04 -.122E-03 -.456E-04
-.419E+02 -.869E+00 -.304E+02 0.437E+02 0.153E+01 0.328E+02 -.185E+01 -.682E+00 -.244E+01 0.108E-03 -.317E-04 0.106E-03
0.488E+02 0.504E+00 -.173E+02 -.520E+02 -.865E+00 0.176E+02 0.318E+01 0.353E+00 -.283E+00 -.446E-04 0.267E-04 0.176E-04
-.931E+01 -.145E+02 -.458E+02 0.107E+02 0.153E+02 0.486E+02 -.140E+01 -.762E+00 -.272E+01 0.147E-05 0.502E-04 0.453E-04
0.281E+02 -.240E+02 0.243E+02 -.310E+02 0.249E+02 -.255E+02 0.282E+01 -.844E+00 0.115E+01 -.516E-05 0.916E-04 -.190E-04
-.295E+02 -.264E+02 0.232E+02 0.318E+02 0.277E+02 -.248E+02 -.233E+01 -.133E+01 0.163E+01 0.424E-05 0.981E-04 -.427E-04
-.165E+02 -.288E+02 -.246E+02 0.168E+02 0.297E+02 0.274E+02 -.309E+00 -.928E+00 -.280E+01 -.189E-04 0.109E-03 0.569E-04
-.700E+02 -.622E+02 -.721E+00 0.772E+02 0.662E+02 0.153E+00 -.722E+01 -.399E+01 0.525E+00 -.447E-03 -.109E-03 0.439E-04
-----------------------------------------------------------------------------------------------
-.203E+02 -.128E+02 -.272E+02 0.568E-13 0.711E-13 -.271E-13 0.203E+02 0.128E+02 0.272E+02 -.119E-02 0.535E-03 0.746E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.62159 2.59860 4.79961 0.002718 0.011021 -0.008807
5.54250 4.78220 3.49603 -0.015314 0.047928 0.006225
3.21714 3.68567 6.84605 0.020311 0.067210 0.017450
2.72657 6.31165 6.20548 0.018593 0.021274 -0.000804
3.27298 2.48906 5.72346 -0.026422 -0.020902 0.015559
5.95086 3.39128 4.26386 0.023834 -0.016269 0.002745
2.54036 5.11123 7.32549 -0.002980 -0.080947 0.019924
5.40511 6.42053 3.58615 0.003203 -0.022690 -0.008416
3.32571 1.18910 6.43876 0.005195 -0.024456 0.023964
2.08134 2.57540 4.83590 -0.015239 0.008369 -0.030004
6.61917 2.51496 3.27026 0.010642 -0.015889 0.021274
6.82872 3.72045 5.42418 -0.000572 -0.015915 -0.004123
1.07240 4.94063 7.45734 -0.028480 -0.008267 0.009935
3.20450 5.47541 8.60794 -0.006016 -0.015233 -0.000017
4.08037 6.82514 3.04235 0.005310 0.022853 -0.006855
6.50694 7.05446 2.81095 0.006095 0.025125 -0.027175
5.51817 6.87743 5.01148 -0.029817 -0.004677 0.013499
3.58641 6.76199 6.16530 0.028940 0.021465 -0.044372
-----------------------------------------------------------------------------------
total drift: 0.005476 -0.001029 0.009854
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4442588323 eV
energy without entropy= -90.4606620332 energy(sigma->0) = -90.44972657
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.981 0.005 4.220
2 1.234 2.975 0.005 4.214
3 1.236 2.973 0.005 4.213
4 1.246 2.944 0.011 4.201
5 0.671 0.959 0.309 1.939
6 0.670 0.959 0.310 1.939
7 0.675 0.962 0.299 1.936
8 0.687 0.978 0.204 1.869
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 159.491
User time (sec): 158.647
System time (sec): 0.844
Elapsed time (sec): 159.567
Maximum memory used (kb): 891820.
Average memory used (kb): N/A
Minor page faults: 146910
Major page faults: 0
Voluntary context switches: 2956