iterations/neb0_image06_iter13_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 2024.09.29 21:04:00
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 0.469 0.227 0.484- 5 1.64 6 1.64
2 0.559 0.461 0.385- 6 1.67 8 1.68
3 0.331 0.363 0.671- 7 1.65 5 1.66
4 0.339 0.620 0.565- 7 1.69 8 2.17
5 0.332 0.229 0.574- 9 1.48 10 1.49 1 1.64 3 1.66
6 0.604 0.310 0.440- 11 1.49 12 1.49 1 1.64 2 1.67
7 0.284 0.520 0.690- 14 1.55 13 1.56 3 1.65 4 1.69
8 0.506 0.616 0.426- 17 1.49 16 1.56 2 1.68 4 2.17
9 0.332 0.112 0.665- 5 1.48
10 0.215 0.231 0.480- 5 1.49
11 0.666 0.236 0.327- 6 1.49
12 0.696 0.326 0.555- 6 1.49
13 0.129 0.513 0.703- 7 1.56
14 0.344 0.555 0.829- 7 1.55
15 0.345 0.802 0.410-
16 0.540 0.689 0.292- 8 1.56
17 0.592 0.679 0.530- 8 1.49
18 0.327 0.784 0.505-
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)
0.469172160 0.226768430 0.484226330
0.558735870 0.461343910 0.385082700
0.331380460 0.362905580 0.670995730
0.339385080 0.619770680 0.565282210
0.331783100 0.228878580 0.573617470
0.603629480 0.309771150 0.439648150
0.284029090 0.520092330 0.690212970
0.506125250 0.615979380 0.426021930
0.331824340 0.112221390 0.664946600
0.215255910 0.231414630 0.480390720
0.666423180 0.236284230 0.326733340
0.696223270 0.325953510 0.555497090
0.129203990 0.512757080 0.702963740
0.343569210 0.554531250 0.829130410
0.344641920 0.801823500 0.409684390
0.539669450 0.689112380 0.291800740
0.591623730 0.678642860 0.530127020
0.327410660 0.784267070 0.504696470
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)
0.46917216 0.22676843 0.48422633
0.55873587 0.46134391 0.38508270
0.33138046 0.36290558 0.67099573
0.33938508 0.61977068 0.56528221
0.33178310 0.22887858 0.57361747
0.60362948 0.30977115 0.43964815
0.28402909 0.52009233 0.69021297
0.50612525 0.61597938 0.42602193
0.33182434 0.11222139 0.66494660
0.21525591 0.23141463 0.48039072
0.66642318 0.23628423 0.32673334
0.69622327 0.32595351 0.55549709
0.12920399 0.51275708 0.70296374
0.34356921 0.55453125 0.82913041
0.34464192 0.80182350 0.40968439
0.53966945 0.68911238 0.29180074
0.59162373 0.67864286 0.53012702
0.32741066 0.78426707 0.50469647
position of ions in cartesian coordinates (Angst):
4.69172160 2.26768430 4.84226330
5.58735870 4.61343910 3.85082700
3.31380460 3.62905580 6.70995730
3.39385080 6.19770680 5.65282210
3.31783100 2.28878580 5.73617470
6.03629480 3.09771150 4.39648150
2.84029090 5.20092330 6.90212970
5.06125250 6.15979380 4.26021930
3.31824340 1.12221390 6.64946600
2.15255910 2.31414630 4.80390720
6.66423180 2.36284230 3.26733340
6.96223270 3.25953510 5.55497090
1.29203990 5.12757080 7.02963740
3.43569210 5.54531250 8.29130410
3.44641920 8.01823500 4.09684390
5.39669450 6.89112380 2.91800740
5.91623730 6.78642860 5.30127020
3.27410660 7.84267070 5.04696470
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 4061 (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) : 0.3610947E+03 (-0.1417709E+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 = 939.45803870
-Hartree energ DENC = -2753.24482780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.04047145
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01387793
eigenvalues EBANDS = -256.86989959
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 361.09472281 eV
energy without entropy = 361.10860074 energy(sigma->0) = 361.09934879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3569798E+03 (-0.3440008E+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 = 939.45803870
-Hartree energ DENC = -2753.24482780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.04047145
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00692454
eigenvalues EBANDS = -613.87053824
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.11488663 eV
energy without entropy = 4.10796209 energy(sigma->0) = 4.11257845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9711749E+02 (-0.9658372E+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 = 939.45803870
-Hartree energ DENC = -2753.24482780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.04047145
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01348449
eigenvalues EBANDS = -710.99458896
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.00260415 eV
energy without entropy = -93.01608863 energy(sigma->0) = -93.00709897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4641475E+01 (-0.4622970E+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 = 939.45803870
-Hartree energ DENC = -2753.24482780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.04047145
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01502509
eigenvalues EBANDS = -715.63760415
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.64407873 eV
energy without entropy = -97.65910382 energy(sigma->0) = -97.64908709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1003110E+00 (-0.1002611E+00)
number of electron 50.0000042 magnetization
augmentation part 2.6542179 magnetization
Broyden mixing:
rms(total) = 0.21398E+01 rms(broyden)= 0.21389E+01
rms(prec ) = 0.26712E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.45803870
-Hartree energ DENC = -2753.24482780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.04047145
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01487073
eigenvalues EBANDS = -715.73776081
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.74438974 eV
energy without entropy = -97.75926048 energy(sigma->0) = -97.74934665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8480822E+01 (-0.3236094E+01)
number of electron 50.0000035 magnetization
augmentation part 2.0235364 magnetization
Broyden mixing:
rms(total) = 0.11168E+01 rms(broyden)= 0.11163E+01
rms(prec ) = 0.12458E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0779
1.0779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.45803870
-Hartree energ DENC = -2853.89317487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.61774626
PAW double counting = 2955.33681530 -2893.57492253
entropy T*S EENTRO = 0.01712142
eigenvalues EBANDS = -611.86034366
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.26356819 eV
energy without entropy = -89.28068961 energy(sigma->0) = -89.26927533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7116416E+00 (-0.1667887E+00)
number of electron 50.0000034 magnetization
augmentation part 1.9654972 magnetization
Broyden mixing:
rms(total) = 0.48700E+00 rms(broyden)= 0.48695E+00
rms(prec ) = 0.59555E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2266
1.0704 1.3829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.45803870
-Hartree energ DENC = -2871.13480280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.10186904
PAW double counting = 4246.99315029 -4185.19613843
entropy T*S EENTRO = 0.01555636
eigenvalues EBANDS = -595.42475099
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.55192664 eV
energy without entropy = -88.56748300 energy(sigma->0) = -88.55711210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3712620E+00 (-0.6921121E-01)
number of electron 50.0000035 magnetization
augmentation part 1.9883138 magnetization
Broyden mixing:
rms(total) = 0.17408E+00 rms(broyden)= 0.17406E+00
rms(prec ) = 0.23825E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4192
2.1121 1.0728 1.0728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.45803870
-Hartree energ DENC = -2886.36606215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.32030124
PAW double counting = 4904.26734622 -4842.43755524
entropy T*S EENTRO = 0.01247136
eigenvalues EBANDS = -581.07035597
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.18066465 eV
energy without entropy = -88.19313601 energy(sigma->0) = -88.18482177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) : 0.9047667E-01 (-0.1599401E-01)
number of electron 50.0000035 magnetization
augmentation part 1.9780963 magnetization
Broyden mixing:
rms(total) = 0.56271E-01 rms(broyden)= 0.56240E-01
rms(prec ) = 0.96804E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3596
2.2656 1.2352 0.9689 0.9689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.45803870
-Hartree energ DENC = -2902.39623302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.29775671
PAW double counting = 5138.79747993 -5077.02266239
entropy T*S EENTRO = 0.01224713
eigenvalues EBANDS = -565.87196624
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.09018799 eV
energy without entropy = -88.10243512 energy(sigma->0) = -88.09427036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.1029367E-01 (-0.1946763E-02)
number of electron 50.0000035 magnetization
augmentation part 1.9776538 magnetization
Broyden mixing:
rms(total) = 0.30996E-01 rms(broyden)= 0.30990E-01
rms(prec ) = 0.64793E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4175
2.2888 1.7936 1.0281 1.0281 0.9486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.45803870
-Hartree energ DENC = -2907.07238826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.49491521
PAW double counting = 5152.63683558 -5090.86179562
entropy T*S EENTRO = 0.01221611
eigenvalues EBANDS = -561.38286722
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.07989431 eV
energy without entropy = -88.09211042 energy(sigma->0) = -88.08396635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.9262045E-03 (-0.1511915E-02)
number of electron 50.0000035 magnetization
augmentation part 1.9798888 magnetization
Broyden mixing:
rms(total) = 0.18385E-01 rms(broyden)= 0.18376E-01
rms(prec ) = 0.42358E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4211
2.4243 2.1007 1.0204 1.0204 0.9804 0.9804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.45803870
-Hartree energ DENC = -2911.13034698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.60659939
PAW double counting = 5130.99929868 -5069.21203270
entropy T*S EENTRO = 0.01222929
eigenvalues EBANDS = -557.44790568
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.07896811 eV
energy without entropy = -88.09119740 energy(sigma->0) = -88.08304454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2424502E-02 (-0.4400097E-03)
number of electron 50.0000035 magnetization
augmentation part 1.9775143 magnetization
Broyden mixing:
rms(total) = 0.10798E-01 rms(broyden)= 0.10793E-01
rms(prec ) = 0.26999E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4833
2.6534 2.5163 0.9509 1.1307 1.1307 1.0005 1.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.45803870
-Hartree energ DENC = -2913.93493186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.67593355
PAW double counting = 5119.78885088 -5057.99288173
entropy T*S EENTRO = 0.01223626
eigenvalues EBANDS = -554.72378960
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.08139261 eV
energy without entropy = -88.09362887 energy(sigma->0) = -88.08547136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3816561E-02 (-0.2311038E-03)
number of electron 50.0000035 magnetization
augmentation part 1.9800722 magnetization
Broyden mixing:
rms(total) = 0.91663E-02 rms(broyden)= 0.91637E-02
rms(prec ) = 0.17420E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5892
3.1323 2.7123 1.8917 0.9196 1.0607 1.0607 0.9681 0.9681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.45803870
-Hartree energ DENC = -2915.71001069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.68782643
PAW double counting = 5102.61220407 -5040.80107796
entropy T*S EENTRO = 0.01221169
eigenvalues EBANDS = -552.97955260
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.08520917 eV
energy without entropy = -88.09742086 energy(sigma->0) = -88.08927973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3563901E-02 (-0.9812462E-04)
number of electron 50.0000035 magnetization
augmentation part 1.9783066 magnetization
Broyden mixing:
rms(total) = 0.47491E-02 rms(broyden)= 0.47472E-02
rms(prec ) = 0.91382E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6949
4.3589 2.5673 2.0506 1.2071 0.9253 1.0285 1.0285 1.0440 1.0440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.45803870
-Hartree energ DENC = -2917.30045906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.72010455
PAW double counting = 5107.72996718 -5045.91862928
entropy T*S EENTRO = 0.01223642
eigenvalues EBANDS = -551.42518279
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.08877307 eV
energy without entropy = -88.10100949 energy(sigma->0) = -88.09285188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.2605202E-02 (-0.7612399E-04)
number of electron 50.0000035 magnetization
augmentation part 1.9776853 magnetization
Broyden mixing:
rms(total) = 0.41702E-02 rms(broyden)= 0.41675E-02
rms(prec ) = 0.64986E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7096
5.0219 2.6671 2.2207 1.2047 1.0873 0.9453 1.0131 1.0131 0.9617 0.9617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.45803870
-Hartree energ DENC = -2917.80943144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.72218575
PAW double counting = 5107.87351583 -5046.06374168
entropy T*S EENTRO = 0.01225763
eigenvalues EBANDS = -550.91935426
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.09137827 eV
energy without entropy = -88.10363591 energy(sigma->0) = -88.09546415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1151839E-02 (-0.2656615E-04)
number of electron 50.0000035 magnetization
augmentation part 1.9783892 magnetization
Broyden mixing:
rms(total) = 0.34773E-02 rms(broyden)= 0.34760E-02
rms(prec ) = 0.50087E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7085
5.4253 2.4881 2.4881 1.1008 1.1008 0.9515 0.9515 1.2557 1.0968 1.0968
0.8384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.45803870
-Hartree energ DENC = -2917.89265774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.71842729
PAW double counting = 5107.83846897 -5046.02785606
entropy T*S EENTRO = 0.01225161
eigenvalues EBANDS = -550.83435408
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.09253011 eV
energy without entropy = -88.10478172 energy(sigma->0) = -88.09661398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 722
total energy-change (2. order) :-0.9092994E-03 (-0.3425394E-04)
number of electron 50.0000035 magnetization
augmentation part 1.9784987 magnetization
Broyden mixing:
rms(total) = 0.25408E-02 rms(broyden)= 0.25385E-02
rms(prec ) = 0.36288E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8187
6.4347 2.8629 2.3733 1.9872 1.1939 0.9432 1.0864 1.0864 0.9500 0.9500
0.9780 0.9780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.45803870
-Hartree energ DENC = -2917.94851691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.71819715
PAW double counting = 5108.65453137 -5046.84399074
entropy T*S EENTRO = 0.01224746
eigenvalues EBANDS = -550.77909763
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.09343941 eV
energy without entropy = -88.10568687 energy(sigma->0) = -88.09752190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 757
total energy-change (2. order) :-0.5694278E-03 (-0.1294524E-04)
number of electron 50.0000035 magnetization
augmentation part 1.9787136 magnetization
Broyden mixing:
rms(total) = 0.14323E-02 rms(broyden)= 0.14312E-02
rms(prec ) = 0.20206E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8449
6.9341 3.2872 2.5579 2.0712 1.4216 0.9191 0.9191 1.0376 1.0376 0.9678
0.9678 0.9312 0.9312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.45803870
-Hartree energ DENC = -2917.84642163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.71024666
PAW double counting = 5107.56569413 -5045.75435507
entropy T*S EENTRO = 0.01225351
eigenvalues EBANDS = -550.87461633
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.09400884 eV
energy without entropy = -88.10626235 energy(sigma->0) = -88.09809334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 573
total energy-change (2. order) :-0.2347835E-03 (-0.3116853E-05)
number of electron 50.0000035 magnetization
augmentation part 1.9786576 magnetization
Broyden mixing:
rms(total) = 0.79318E-03 rms(broyden)= 0.79289E-03
rms(prec ) = 0.10919E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8386
7.0641 3.4065 2.4042 2.4042 1.5141 1.0902 0.9385 0.9385 1.0712 1.0712
0.9867 0.9867 0.9319 0.9319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.45803870
-Hartree energ DENC = -2917.88963911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.71178920
PAW double counting = 5108.42709781 -5046.61608221
entropy T*S EENTRO = 0.01225760
eigenvalues EBANDS = -550.83285680
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.09424362 eV
energy without entropy = -88.10650122 energy(sigma->0) = -88.09832949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.1491849E-03 (-0.4171009E-05)
number of electron 50.0000035 magnetization
augmentation part 1.9783501 magnetization
Broyden mixing:
rms(total) = 0.75749E-03 rms(broyden)= 0.75672E-03
rms(prec ) = 0.98561E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8855
7.2825 4.0278 2.4845 2.4845 1.6212 1.6212 0.9526 0.9526 0.9095 0.9504
0.9504 1.0121 1.0121 1.0106 1.0106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.45803870
-Hartree energ DENC = -2917.89910216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.71245402
PAW double counting = 5108.79156252 -5046.98106880
entropy T*S EENTRO = 0.01226267
eigenvalues EBANDS = -550.82369095
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.09439281 eV
energy without entropy = -88.10665548 energy(sigma->0) = -88.09848036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.4136843E-04 (-0.5710836E-06)
number of electron 50.0000035 magnetization
augmentation part 1.9784186 magnetization
Broyden mixing:
rms(total) = 0.30071E-03 rms(broyden)= 0.30065E-03
rms(prec ) = 0.39638E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8984
7.5947 4.3942 2.6043 2.6043 1.9988 1.5376 0.9643 0.9643 1.0125 1.0125
0.9568 0.9568 0.9890 0.9890 0.9044 0.8905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.45803870
-Hartree energ DENC = -2917.88349730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.71176668
PAW double counting = 5108.53624374 -5046.72549825
entropy T*S EENTRO = 0.01226026
eigenvalues EBANDS = -550.83889920
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.09443418 eV
energy without entropy = -88.10669444 energy(sigma->0) = -88.09852093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.1912791E-04 (-0.6251148E-06)
number of electron 50.0000035 magnetization
augmentation part 1.9784880 magnetization
Broyden mixing:
rms(total) = 0.14153E-03 rms(broyden)= 0.14114E-03
rms(prec ) = 0.18424E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8830
7.8227 4.7222 2.7838 2.5716 2.0802 1.5576 0.9655 0.9655 1.0223 1.0223
0.9708 0.9708 1.0185 1.0185 0.9245 0.7972 0.7972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.45803870
-Hartree energ DENC = -2917.87902196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.71169234
PAW double counting = 5108.42733950 -5046.61654790
entropy T*S EENTRO = 0.01226015
eigenvalues EBANDS = -550.84336532
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.09445330 eV
energy without entropy = -88.10671345 energy(sigma->0) = -88.09854002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.6026378E-05 (-0.1076920E-06)
number of electron 50.0000035 magnetization
augmentation part 1.9784880 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 939.45803870
-Hartree energ DENC = -2917.88265688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.71192246
PAW double counting = 5108.33718367 -5046.52645381
entropy T*S EENTRO = 0.01226034
eigenvalues EBANDS = -550.83990501
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.09445933 eV
energy without entropy = -88.10671967 energy(sigma->0) = -88.09854611
--------------------------------------------------------------------------------------------------------
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 -79.7327 2 -80.1289 3 -79.3460 4 -78.8031 5 -93.0430
6 -93.3959 7 -92.8426 8 -94.4184 9 -39.6085 10 -39.6320
11 -39.9360 12 -39.8634 13 -39.1796 14 -39.0641 15 -39.3067
16 -40.4555 17 -40.1329 18 -39.9321
E-fermi : -5.2264 XC(G=0): -2.6511 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2131 2.00000
2 -23.7305 2.00000
3 -23.2651 2.00000
4 -21.9189 2.00000
5 -14.1416 2.00000
6 -13.0985 2.00000
7 -12.3782 2.00000
8 -10.6997 2.00000
9 -10.2961 2.00000
10 -9.5792 2.00000
11 -9.3185 2.00000
12 -9.0872 2.00000
13 -8.9883 2.00000
14 -8.5979 2.00000
15 -8.3762 2.00000
16 -8.0265 2.00000
17 -7.8096 2.00000
18 -7.4067 2.00000
19 -7.3159 2.00000
20 -6.8940 2.00000
21 -6.7772 2.00000
22 -6.2648 2.00000
23 -6.1047 2.00000
24 -5.7255 2.00236
25 -5.3912 1.99186
26 -2.0576 -0.00000
27 -0.1126 -0.00000
28 0.3490 0.00000
29 0.5344 0.00000
30 0.6659 0.00000
31 0.8935 0.00000
32 1.2578 0.00000
33 1.3288 0.00000
34 1.4466 0.00000
35 1.5975 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2135 2.00000
2 -23.7310 2.00000
3 -23.2657 2.00000
4 -21.9193 2.00000
5 -14.1418 2.00000
6 -13.0986 2.00000
7 -12.3787 2.00000
8 -10.7000 2.00000
9 -10.2944 2.00000
10 -9.5813 2.00000
11 -9.3205 2.00000
12 -9.0869 2.00000
13 -8.9887 2.00000
14 -8.5977 2.00000
15 -8.3766 2.00000
16 -8.0275 2.00000
17 -7.8106 2.00000
18 -7.4077 2.00000
19 -7.3161 2.00000
20 -6.8950 2.00000
21 -6.7796 2.00000
22 -6.2608 2.00000
23 -6.1086 2.00000
24 -5.7266 2.00231
25 -5.3943 1.99909
26 -2.0552 -0.00000
27 -0.0587 -0.00000
28 0.4340 0.00000
29 0.6011 0.00000
30 0.7145 0.00000
31 0.8356 0.00000
32 0.9305 0.00000
33 1.2776 0.00000
34 1.4435 0.00000
35 1.6658 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2135 2.00000
2 -23.7309 2.00000
3 -23.2657 2.00000
4 -21.9194 2.00000
5 -14.1411 2.00000
6 -13.0991 2.00000
7 -12.3804 2.00000
8 -10.6933 2.00000
9 -10.3044 2.00000
10 -9.5665 2.00000
11 -9.3175 2.00000
12 -9.0936 2.00000
13 -8.9807 2.00000
14 -8.6265 2.00000
15 -8.3833 2.00000
16 -8.0344 2.00000
17 -7.7994 2.00000
18 -7.4009 2.00000
19 -7.2905 2.00000
20 -6.8924 2.00000
21 -6.7821 2.00000
22 -6.2666 2.00000
23 -6.0920 2.00000
24 -5.7569 2.00114
25 -5.3924 1.99477
26 -2.0457 -0.00000
27 -0.0993 -0.00000
28 0.4019 0.00000
29 0.4818 0.00000
30 0.8155 0.00000
31 0.9584 0.00000
32 1.1392 0.00000
33 1.2088 0.00000
34 1.3765 0.00000
35 1.5839 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2136 2.00000
2 -23.7310 2.00000
3 -23.2656 2.00000
4 -21.9193 2.00000
5 -14.1419 2.00000
6 -13.0986 2.00000
7 -12.3785 2.00000
8 -10.7000 2.00000
9 -10.2962 2.00000
10 -9.5794 2.00000
11 -9.3191 2.00000
12 -9.0873 2.00000
13 -8.9895 2.00000
14 -8.5987 2.00000
15 -8.3754 2.00000
16 -8.0286 2.00000
17 -7.8104 2.00000
18 -7.4085 2.00000
19 -7.3163 2.00000
20 -6.8929 2.00000
21 -6.7780 2.00000
22 -6.2651 2.00000
23 -6.1056 2.00000
24 -5.7267 2.00230
25 -5.3934 1.99704
26 -2.0575 -0.00000
27 -0.0593 -0.00000
28 0.4361 0.00000
29 0.6059 0.00000
30 0.6652 0.00000
31 0.7485 0.00000
32 1.0199 0.00000
33 1.3326 0.00000
34 1.4274 0.00000
35 1.6225 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2135 2.00000
2 -23.7310 2.00000
3 -23.2656 2.00000
4 -21.9193 2.00000
5 -14.1411 2.00000
6 -13.0992 2.00000
7 -12.3805 2.00000
8 -10.6932 2.00000
9 -10.3024 2.00000
10 -9.5681 2.00000
11 -9.3190 2.00000
12 -9.0926 2.00000
13 -8.9807 2.00000
14 -8.6257 2.00000
15 -8.3831 2.00000
16 -8.0347 2.00000
17 -7.7998 2.00000
18 -7.4011 2.00000
19 -7.2901 2.00000
20 -6.8925 2.00000
21 -6.7837 2.00000
22 -6.2618 2.00000
23 -6.0955 2.00000
24 -5.7568 2.00114
25 -5.3948 2.00012
26 -2.0432 -0.00000
27 -0.0354 -0.00000
28 0.4445 0.00000
29 0.6483 0.00000
30 0.8683 0.00000
31 0.8894 0.00000
32 0.9023 0.00000
33 1.1443 0.00000
34 1.3332 0.00000
35 1.5336 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2134 2.00000
2 -23.7310 2.00000
3 -23.2657 2.00000
4 -21.9194 2.00000
5 -14.1411 2.00000
6 -13.0990 2.00000
7 -12.3806 2.00000
8 -10.6933 2.00000
9 -10.3043 2.00000
10 -9.5663 2.00000
11 -9.3176 2.00000
12 -9.0929 2.00000
13 -8.9816 2.00000
14 -8.6269 2.00000
15 -8.3819 2.00000
16 -8.0361 2.00000
17 -7.7994 2.00000
18 -7.4019 2.00000
19 -7.2903 2.00000
20 -6.8903 2.00000
21 -6.7820 2.00000
22 -6.2662 2.00000
23 -6.0921 2.00000
24 -5.7567 2.00115
25 -5.3939 1.99812
26 -2.0458 -0.00000
27 -0.0570 -0.00000
28 0.4157 0.00000
29 0.6304 0.00000
30 0.8090 0.00000
31 0.9415 0.00000
32 1.0196 0.00000
33 1.1693 0.00000
34 1.3255 0.00000
35 1.3650 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2135 2.00000
2 -23.7309 2.00000
3 -23.2657 2.00000
4 -21.9193 2.00000
5 -14.1419 2.00000
6 -13.0986 2.00000
7 -12.3788 2.00000
8 -10.6998 2.00000
9 -10.2942 2.00000
10 -9.5810 2.00000
11 -9.3205 2.00000
12 -9.0864 2.00000
13 -8.9894 2.00000
14 -8.5980 2.00000
15 -8.3752 2.00000
16 -8.0290 2.00000
17 -7.8108 2.00000
18 -7.4089 2.00000
19 -7.3159 2.00000
20 -6.8929 2.00000
21 -6.7796 2.00000
22 -6.2604 2.00000
23 -6.1084 2.00000
24 -5.7267 2.00230
25 -5.3961 2.00282
26 -2.0558 -0.00000
27 -0.0328 -0.00000
28 0.5054 0.00000
29 0.6439 0.00000
30 0.7330 0.00000
31 0.8401 0.00000
32 1.0910 0.00000
33 1.2401 0.00000
34 1.2898 0.00000
35 1.3797 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2130 2.00000
2 -23.7306 2.00000
3 -23.2653 2.00000
4 -21.9189 2.00000
5 -14.1410 2.00000
6 -13.0988 2.00000
7 -12.3805 2.00000
8 -10.6928 2.00000
9 -10.3020 2.00000
10 -9.5677 2.00000
11 -9.3186 2.00000
12 -9.0917 2.00000
13 -8.9812 2.00000
14 -8.6256 2.00000
15 -8.3814 2.00000
16 -8.0362 2.00000
17 -7.7996 2.00000
18 -7.4017 2.00000
19 -7.2893 2.00000
20 -6.8900 2.00000
21 -6.7831 2.00000
22 -6.2607 2.00000
23 -6.0946 2.00000
24 -5.7561 2.00116
25 -5.3958 2.00232
26 -2.0439 -0.00000
27 -0.0057 -0.00000
28 0.4740 0.00000
29 0.6490 0.00000
30 0.8545 0.00000
31 0.9274 0.00000
32 1.1076 0.00000
33 1.1699 0.00000
34 1.2807 0.00000
35 1.5291 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
13.687 -16.771 -0.040 -0.022 0.001 0.051 0.027 -0.001
-16.771 20.580 0.051 0.027 -0.001 -0.065 -0.035 0.001
-0.040 0.051 -10.255 0.012 -0.038 12.668 -0.016 0.050
-0.022 0.027 0.012 -10.260 0.063 -0.016 12.675 -0.084
0.001 -0.001 -0.038 0.063 -10.357 0.050 -0.084 12.805
0.051 -0.065 12.668 -0.016 0.050 -15.569 0.022 -0.067
0.027 -0.035 -0.016 12.675 -0.084 0.022 -15.579 0.112
-0.001 0.001 0.050 -0.084 12.805 -0.067 0.112 -15.753
total augmentation occupancy for first ion, spin component: 1
3.017 0.577 0.142 0.074 -0.006 0.058 0.030 -0.002
0.577 0.140 0.131 0.068 -0.001 0.026 0.014 -0.001
0.142 0.131 2.264 -0.023 0.072 0.277 -0.017 0.051
0.074 0.068 -0.023 2.298 -0.125 -0.017 0.289 -0.086
-0.006 -0.001 0.072 -0.125 2.468 0.051 -0.086 0.416
0.058 0.026 0.277 -0.017 0.051 0.038 -0.005 0.014
0.030 0.014 -0.017 0.289 -0.086 -0.005 0.042 -0.024
-0.002 -0.001 0.051 -0.086 0.416 0.014 -0.024 0.078
------------------------ 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 -33.44972 1169.39883 -196.49319 -93.89081 -60.57539 -670.54035
Hartree 713.67051 1605.14707 599.07101 -59.73172 -43.88422 -455.32321
E(xc) -202.09019 -201.33107 -202.19087 -0.21295 -0.18486 -0.64923
Local -1259.17553 -3330.99217 -990.88025 148.34670 104.44909 1107.36028
n-local 13.64326 15.61178 18.67684 0.87582 0.88038 0.18932
augment 7.33154 6.36945 7.03977 0.25862 -0.22495 0.86577
Kinetic 742.58639 722.49998 743.67762 4.40403 -0.46247 23.71128
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.9506893 -5.7630886 -13.5659988 0.0496934 -0.0024262 5.6138663
in kB -15.9427689 -9.2334899 -21.7351357 0.0796176 -0.0038873 8.9944093
external PRESSURE = -15.6371315 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
-----------------------------------------------------------------------------------------------
-.306E+02 0.181E+03 0.638E+02 0.309E+02 -.198E+03 -.726E+02 0.201E-01 0.165E+02 0.862E+01 -.388E-03 0.798E-04 0.710E-03
-.922E+02 -.454E+02 0.154E+03 0.947E+02 0.456E+02 -.173E+03 -.324E+01 0.747E+00 0.196E+02 -.158E-04 0.465E-04 -.174E-04
0.458E+02 0.553E+02 -.166E+03 -.370E+02 -.597E+02 0.182E+03 -.881E+01 0.394E+01 -.161E+02 -.363E-03 -.324E-03 -.149E-03
0.640E+02 -.140E+03 0.102E+02 -.655E+02 0.159E+03 -.221E+02 0.277E+01 -.204E+02 0.112E+02 -.293E-03 0.556E-03 0.486E-03
0.118E+03 0.136E+03 -.123E+02 -.121E+03 -.138E+03 0.129E+02 0.234E+01 0.232E+01 -.126E+00 -.575E-03 -.322E-03 0.396E-03
-.167E+03 0.674E+02 0.310E+02 0.170E+03 -.695E+02 -.300E+02 -.341E+01 0.222E+01 -.879E+00 0.361E-03 0.442E-03 0.449E-04
0.101E+03 -.745E+02 -.130E+03 -.102E+03 0.737E+02 0.132E+03 0.728E+00 0.890E+00 -.201E+01 -.116E-03 0.416E-03 -.912E-05
-.130E+02 -.130E+03 0.490E+02 0.263E+02 0.133E+03 -.494E+02 -.133E+02 -.334E+01 0.164E+01 -.266E-04 -.694E-04 0.238E-03
0.973E+01 0.411E+02 -.298E+02 -.974E+01 -.437E+02 0.317E+02 -.873E-02 0.251E+01 -.202E+01 -.844E-04 -.519E-04 0.219E-04
0.450E+02 0.144E+02 0.267E+02 -.475E+02 -.144E+02 -.286E+02 0.245E+01 -.574E-01 0.196E+01 -.260E-04 -.430E-04 0.106E-03
-.313E+02 0.264E+02 0.359E+02 0.327E+02 -.278E+02 -.384E+02 -.135E+01 0.162E+01 0.244E+01 0.487E-04 -.241E-04 -.229E-04
-.438E+02 0.449E+01 -.297E+02 0.457E+02 -.415E+01 0.321E+02 -.196E+01 -.330E+00 -.246E+01 0.542E-04 0.408E-04 0.913E-04
0.479E+02 -.607E+01 -.153E+02 -.498E+02 0.627E+01 0.152E+02 0.275E+01 0.204E+00 -.274E+00 -.558E-04 0.139E-04 0.660E-04
-.632E+01 -.164E+02 -.472E+02 0.709E+01 0.171E+02 0.488E+02 -.108E+01 -.549E+00 -.253E+01 -.341E-04 0.603E-04 0.929E-06
0.902E+01 -.239E+02 0.302E+02 -.927E+01 0.245E+02 -.298E+02 -.277E+00 -.551E+00 0.259E+01 -.520E-05 0.435E-04 0.797E-04
-.125E+02 -.276E+02 0.376E+02 0.121E+02 0.284E+02 -.391E+02 -.780E+00 -.127E+01 0.236E+01 0.734E-05 0.354E-04 -.176E-04
-.356E+02 -.298E+02 -.213E+02 0.374E+02 0.311E+02 0.236E+02 -.181E+01 -.137E+01 -.229E+01 0.207E-05 0.237E-04 0.731E-04
0.160E+02 -.353E+02 -.485E+01 -.159E+02 0.352E+02 0.398E+01 0.610E+00 0.494E+00 -.270E+01 -.559E-05 0.471E-05 0.108E-03
-----------------------------------------------------------------------------------------------
0.244E+02 -.354E+01 -.189E+02 0.373E-13 -.853E-13 -.648E-13 -.244E+02 0.355E+01 0.189E+02 -.151E-02 0.928E-03 0.221E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69172 2.26768 4.84226 0.354799 -0.041951 -0.199079
5.58736 4.61344 3.85083 -0.716866 0.936087 0.541750
3.31380 3.62906 6.70996 0.024626 -0.450733 -0.443613
3.39385 6.19771 5.65282 1.227596 -1.295120 -0.734217
3.31783 2.28879 5.73617 -0.100495 0.573413 0.508185
6.03629 3.09771 4.39648 -0.432557 0.144474 0.085899
2.84029 5.20092 6.90213 0.177756 0.157844 0.040742
5.06125 6.15979 4.26022 -0.060312 -0.455962 1.208592
3.31824 1.12221 6.64947 -0.022774 -0.134795 -0.072178
2.15256 2.31415 4.80391 0.034920 -0.042753 0.039299
6.66423 2.36284 3.26733 -0.016020 0.124740 0.008621
6.96223 3.25954 5.55497 -0.030351 0.012020 -0.051456
1.29204 5.12757 7.02964 0.857011 0.401880 -0.295122
3.43569 5.54531 8.29130 -0.311650 0.128788 -0.856455
3.44642 8.01823 4.09684 -0.525316 -0.024656 2.976302
5.39669 6.89112 2.91801 -1.137675 -0.421738 0.817610
5.91624 6.78643 5.30127 -0.010418 -0.087748 -0.007632
3.27411 7.84267 5.04696 0.687724 0.476209 -3.567248
-----------------------------------------------------------------------------------
total drift: 0.019374 0.009279 -0.011225
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -88.0944593297 eV
energy without entropy= -88.1067196717 energy(sigma->0) = -88.09854611
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.977 0.005 4.217
2 1.240 2.935 0.005 4.179
3 1.237 2.964 0.005 4.206
4 1.263 2.814 0.004 4.081
5 0.672 0.953 0.302 1.927
6 0.673 0.943 0.292 1.907
7 0.667 0.904 0.273 1.845
8 0.681 0.797 0.178 1.656
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.144 0.001 0.000 0.145
14 0.145 0.001 0.000 0.146
15 0.133 0.001 0.000 0.134
16 0.138 0.001 0.000 0.139
17 0.150 0.001 0.000 0.151
18 0.116 0.001 0.000 0.117
--------------------------------------------------
tot 9.10 15.29 1.06 25.46
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.956
User time (sec): 161.048
System time (sec): 0.908
Elapsed time (sec): 162.179
Maximum memory used (kb): 889564.
Average memory used (kb): N/A
Minor page faults: 180998
Major page faults: 0
Voluntary context switches: 3477