./iterations/neb0_image06_iter18_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 21:18:07
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 0.470 0.227 0.483- 6 1.64 5 1.66
2 0.554 0.466 0.387- 8 1.66 6 1.69
3 0.332 0.363 0.669- 5 1.61 7 1.67
4 0.343 0.620 0.564- 7 1.68 8 2.11
5 0.331 0.232 0.575- 9 1.50 10 1.51 3 1.61 1 1.66
6 0.602 0.313 0.439- 11 1.50 12 1.50 1 1.64 2 1.69
7 0.285 0.523 0.689- 14 1.55 13 1.56 3 1.67 4 1.68
8 0.504 0.620 0.427- 17 1.49 16 1.54 2 1.66 4 2.11
9 0.331 0.111 0.663- 5 1.50
10 0.215 0.233 0.479- 5 1.51
11 0.667 0.238 0.327- 6 1.50
12 0.696 0.328 0.555- 6 1.50
13 0.131 0.513 0.705- 7 1.56
14 0.342 0.554 0.829- 7 1.55
15 0.346 0.793 0.423- 18 0.73
16 0.539 0.687 0.293- 8 1.54
17 0.591 0.679 0.532- 8 1.49
18 0.332 0.773 0.492- 15 0.73
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)
0.469622230 0.226514430 0.482561450
0.553779480 0.466129390 0.387360610
0.331894460 0.363232190 0.669134730
0.343086870 0.620005840 0.563820510
0.331264730 0.232310540 0.574657540
0.602180400 0.312636810 0.439075350
0.285312850 0.522872890 0.688523240
0.504366140 0.619595080 0.427149040
0.330890220 0.111375820 0.663253370
0.214739880 0.233021060 0.478726480
0.667066580 0.237590640 0.326649790
0.695662290 0.327626940 0.555484190
0.130701220 0.513072380 0.705423220
0.342115960 0.553984690 0.828851460
0.345546270 0.793091210 0.423192560
0.538797470 0.687425440 0.292802350
0.591053910 0.679463050 0.531973150
0.332005200 0.772569540 0.492418950
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)
0.46962223 0.22651443 0.48256145
0.55377948 0.46612939 0.38736061
0.33189446 0.36323219 0.66913473
0.34308687 0.62000584 0.56382051
0.33126473 0.23231054 0.57465754
0.60218040 0.31263681 0.43907535
0.28531285 0.52287289 0.68852324
0.50436614 0.61959508 0.42714904
0.33089022 0.11137582 0.66325337
0.21473988 0.23302106 0.47872648
0.66706658 0.23759064 0.32664979
0.69566229 0.32762694 0.55548419
0.13070122 0.51307238 0.70542322
0.34211596 0.55398469 0.82885146
0.34554627 0.79309121 0.42319256
0.53879747 0.68742544 0.29280235
0.59105391 0.67946305 0.53197315
0.33200520 0.77256954 0.49241895
position of ions in cartesian coordinates (Angst):
4.69622230 2.26514430 4.82561450
5.53779480 4.66129390 3.87360610
3.31894460 3.63232190 6.69134730
3.43086870 6.20005840 5.63820510
3.31264730 2.32310540 5.74657540
6.02180400 3.12636810 4.39075350
2.85312850 5.22872890 6.88523240
5.04366140 6.19595080 4.27149040
3.30890220 1.11375820 6.63253370
2.14739880 2.33021060 4.78726480
6.67066580 2.37590640 3.26649790
6.95662290 3.27626940 5.55484190
1.30701220 5.13072380 7.05423220
3.42115960 5.53984690 8.28851460
3.45546270 7.93091210 4.23192560
5.38797470 6.87425440 2.92802350
5.91053910 6.79463050 5.31973150
3.32005200 7.72569540 4.92418950
--------------------------------------------------------------------------------------------------------
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 : 632
total energy-change (2. order) : 0.3614818E+03 (-0.1423347E+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 = 970.10954612
-Hartree energ DENC = -2778.74480824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.37275062
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00543058
eigenvalues EBANDS = -261.97511620
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 361.48175970 eV
energy without entropy = 361.48719028 energy(sigma->0) = 361.48356989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3583591E+03 (-0.3456126E+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 = 970.10954612
-Hartree energ DENC = -2778.74480824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.37275062
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00538057
eigenvalues EBANDS = -620.34501940
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.12266765 eV
energy without entropy = 3.11728708 energy(sigma->0) = 3.12087413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9699413E+02 (-0.9648539E+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 = 970.10954612
-Hartree energ DENC = -2778.74480824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.37275062
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01249703
eigenvalues EBANDS = -717.34626293
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.87145941 eV
energy without entropy = -93.88395644 energy(sigma->0) = -93.87562509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4598815E+01 (-0.4582128E+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 = 970.10954612
-Hartree energ DENC = -2778.74480824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.37275062
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01217092
eigenvalues EBANDS = -721.94475173
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.47027433 eV
energy without entropy = -98.48244525 energy(sigma->0) = -98.47433130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9729944E-01 (-0.9726396E-01)
number of electron 49.9999966 magnetization
augmentation part 2.6707993 magnetization
Broyden mixing:
rms(total) = 0.21697E+01 rms(broyden)= 0.21688E+01
rms(prec ) = 0.27034E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 970.10954612
-Hartree energ DENC = -2778.74480824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.37275062
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01213297
eigenvalues EBANDS = -722.04201323
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.56757377 eV
energy without entropy = -98.57970674 energy(sigma->0) = -98.57161809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8697011E+01 (-0.3221225E+01)
number of electron 49.9999973 magnetization
augmentation part 2.0481010 magnetization
Broyden mixing:
rms(total) = 0.11277E+01 rms(broyden)= 0.11273E+01
rms(prec ) = 0.12623E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1004
1.1004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 970.10954612
-Hartree energ DENC = -2880.02099111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.05082194
PAW double counting = 2964.30021886 -2902.55112766
entropy T*S EENTRO = 0.01266909
eigenvalues EBANDS = -617.40685167
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.87056324 eV
energy without entropy = -89.88323233 energy(sigma->0) = -89.87478627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8009593E+00 (-0.1666264E+00)
number of electron 49.9999973 magnetization
augmentation part 1.9838749 magnetization
Broyden mixing:
rms(total) = 0.48778E+00 rms(broyden)= 0.48773E+00
rms(prec ) = 0.59790E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2423
1.0704 1.4142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 970.10954612
-Hartree energ DENC = -2899.31863679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.70205674
PAW double counting = 4295.32488209 -4233.55731545
entropy T*S EENTRO = 0.01233936
eigenvalues EBANDS = -598.97762722
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.06960396 eV
energy without entropy = -89.08194332 energy(sigma->0) = -89.07371708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3924332E+00 (-0.7091709E-01)
number of electron 49.9999973 magnetization
augmentation part 2.0044908 magnetization
Broyden mixing:
rms(total) = 0.17111E+00 rms(broyden)= 0.17108E+00
rms(prec ) = 0.23396E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4247
2.1015 1.0863 1.0863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 970.10954612
-Hartree energ DENC = -2915.17549348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.98330924
PAW double counting = 4960.05545761 -4898.26187164
entropy T*S EENTRO = 0.01187612
eigenvalues EBANDS = -584.03514587
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.67717072 eV
energy without entropy = -88.68904684 energy(sigma->0) = -88.68112943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8770461E-01 (-0.1476395E-01)
number of electron 49.9999973 magnetization
augmentation part 1.9971251 magnetization
Broyden mixing:
rms(total) = 0.54189E-01 rms(broyden)= 0.54162E-01
rms(prec ) = 0.95780E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4240
2.2855 1.0099 1.0099 1.3908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 970.10954612
-Hartree energ DENC = -2931.07989662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.94560325
PAW double counting = 5173.87342454 -5112.13291244
entropy T*S EENTRO = 0.01183252
eigenvalues EBANDS = -568.95221468
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.58946611 eV
energy without entropy = -88.60129863 energy(sigma->0) = -88.59341028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1155135E-01 (-0.2181497E-02)
number of electron 49.9999974 magnetization
augmentation part 1.9946312 magnetization
Broyden mixing:
rms(total) = 0.28466E-01 rms(broyden)= 0.28459E-01
rms(prec ) = 0.60840E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4803
2.1707 2.1707 1.0627 1.0627 0.9347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 970.10954612
-Hartree energ DENC = -2937.15407104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.19677191
PAW double counting = 5185.10303958 -5123.36462352
entropy T*S EENTRO = 0.01190526
eigenvalues EBANDS = -563.11563426
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.57791475 eV
energy without entropy = -88.58982001 energy(sigma->0) = -88.58188317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.5532652E-03 (-0.1341342E-02)
number of electron 49.9999973 magnetization
augmentation part 1.9967750 magnetization
Broyden mixing:
rms(total) = 0.17382E-01 rms(broyden)= 0.17373E-01
rms(prec ) = 0.39640E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4257
2.4125 2.1220 0.9917 0.9917 1.0182 1.0182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 970.10954612
-Hartree energ DENC = -2940.91818482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.27885784
PAW double counting = 5150.33188273 -5088.57668775
entropy T*S EENTRO = 0.01197746
eigenvalues EBANDS = -559.45101079
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.57846802 eV
energy without entropy = -88.59044548 energy(sigma->0) = -88.58246051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2203655E-02 (-0.3443029E-03)
number of electron 49.9999973 magnetization
augmentation part 1.9947466 magnetization
Broyden mixing:
rms(total) = 0.10683E-01 rms(broyden)= 0.10679E-01
rms(prec ) = 0.27466E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4910
2.5694 2.5694 0.9558 1.1431 1.1431 1.0282 1.0282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 970.10954612
-Hartree energ DENC = -2943.05260571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.33416340
PAW double counting = 5144.67158553 -5082.90948364
entropy T*S EENTRO = 0.01194310
eigenvalues EBANDS = -557.38097167
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.58067167 eV
energy without entropy = -88.59261477 energy(sigma->0) = -88.58465271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.4094960E-02 (-0.2790280E-03)
number of electron 49.9999973 magnetization
augmentation part 1.9978067 magnetization
Broyden mixing:
rms(total) = 0.10091E-01 rms(broyden)= 0.10088E-01
rms(prec ) = 0.18063E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6159
3.3724 2.6436 1.9407 0.9128 1.0518 1.0518 0.9772 0.9772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 970.10954612
-Hartree energ DENC = -2944.98350766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.34467866
PAW double counting = 5124.77767821 -5062.99872286
entropy T*S EENTRO = 0.01194419
eigenvalues EBANDS = -555.48153449
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.58476663 eV
energy without entropy = -88.59671082 energy(sigma->0) = -88.58874803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3198881E-02 (-0.1149900E-03)
number of electron 49.9999973 magnetization
augmentation part 1.9957964 magnetization
Broyden mixing:
rms(total) = 0.43414E-02 rms(broyden)= 0.43395E-02
rms(prec ) = 0.88194E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7078
4.4571 2.5484 2.0727 1.2081 0.9169 1.0481 1.0481 1.0354 1.0354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 970.10954612
-Hartree energ DENC = -2946.69364225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.38378338
PAW double counting = 5132.45937699 -5070.68121773
entropy T*S EENTRO = 0.01197255
eigenvalues EBANDS = -553.81293577
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.58796552 eV
energy without entropy = -88.59993806 energy(sigma->0) = -88.59195636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3023183E-02 (-0.9296220E-04)
number of electron 49.9999973 magnetization
augmentation part 1.9947735 magnetization
Broyden mixing:
rms(total) = 0.47524E-02 rms(broyden)= 0.47495E-02
rms(prec ) = 0.70066E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7437
5.1715 2.6198 2.2426 1.4561 0.9751 0.9751 1.0266 1.0266 0.9718 0.9718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 970.10954612
-Hartree energ DENC = -2947.22617811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.38596500
PAW double counting = 5134.29265391 -5072.51692363
entropy T*S EENTRO = 0.01200092
eigenvalues EBANDS = -553.28320410
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.59098870 eV
energy without entropy = -88.60298962 energy(sigma->0) = -88.59498901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1370815E-02 (-0.2715863E-04)
number of electron 49.9999973 magnetization
augmentation part 1.9957575 magnetization
Broyden mixing:
rms(total) = 0.34341E-02 rms(broyden)= 0.34330E-02
rms(prec ) = 0.48961E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7527
5.6415 2.5484 2.5484 1.5055 1.0861 1.0861 0.9800 0.9800 1.0563 1.0563
0.7908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 970.10954612
-Hartree energ DENC = -2947.27043413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37947316
PAW double counting = 5133.84357637 -5072.06668355
entropy T*S EENTRO = 0.01199636
eigenvalues EBANDS = -553.23498503
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.59235951 eV
energy without entropy = -88.60435588 energy(sigma->0) = -88.59635830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.8734872E-03 (-0.3778355E-04)
number of electron 49.9999973 magnetization
augmentation part 1.9960258 magnetization
Broyden mixing:
rms(total) = 0.26318E-02 rms(broyden)= 0.26292E-02
rms(prec ) = 0.36661E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8154
6.4109 2.7778 2.5014 1.9409 1.3028 0.9333 1.0712 1.0712 0.9334 0.9334
0.9541 0.9541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 970.10954612
-Hartree energ DENC = -2947.27899578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37769861
PAW double counting = 5134.62902311 -5072.85199564
entropy T*S EENTRO = 0.01198259
eigenvalues EBANDS = -553.22564321
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.59323300 eV
energy without entropy = -88.60521559 energy(sigma->0) = -88.59722720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.4639559E-03 (-0.9670941E-05)
number of electron 49.9999973 magnetization
augmentation part 1.9961382 magnetization
Broyden mixing:
rms(total) = 0.18572E-02 rms(broyden)= 0.18565E-02
rms(prec ) = 0.24877E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8476
6.9848 3.2246 2.5534 2.0832 1.4701 1.0377 1.0377 0.9171 0.9171 0.9435
0.9435 0.9529 0.9529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 970.10954612
-Hartree energ DENC = -2947.18502058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37115477
PAW double counting = 5132.93980995 -5071.16222833
entropy T*S EENTRO = 0.01198506
eigenvalues EBANDS = -553.31409514
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.59369696 eV
energy without entropy = -88.60568202 energy(sigma->0) = -88.59769198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2120578E-03 (-0.5229760E-05)
number of electron 49.9999973 magnetization
augmentation part 1.9959619 magnetization
Broyden mixing:
rms(total) = 0.83996E-03 rms(broyden)= 0.83901E-03
rms(prec ) = 0.11463E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8218
7.0768 3.3886 2.3554 2.3554 1.5278 0.9831 0.9831 0.9004 1.0195 1.0195
1.0199 1.0199 0.9281 0.9281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 970.10954612
-Hartree energ DENC = -2947.21499191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37213942
PAW double counting = 5133.60903497 -5071.83179030
entropy T*S EENTRO = 0.01199069
eigenvalues EBANDS = -553.28498919
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.59390901 eV
energy without entropy = -88.60589970 energy(sigma->0) = -88.59790591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.1223572E-03 (-0.1925906E-05)
number of electron 49.9999973 magnetization
augmentation part 1.9958439 magnetization
Broyden mixing:
rms(total) = 0.33718E-03 rms(broyden)= 0.33653E-03
rms(prec ) = 0.51272E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8825
7.3590 4.0516 2.4845 2.4845 1.7420 0.9491 0.9491 1.3215 0.9863 0.9863
1.0589 1.0589 0.9353 0.9353 0.9353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 970.10954612
-Hartree energ DENC = -2947.22912931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37294863
PAW double counting = 5134.07329096 -5072.29640793
entropy T*S EENTRO = 0.01199404
eigenvalues EBANDS = -553.27142507
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.59403137 eV
energy without entropy = -88.60602541 energy(sigma->0) = -88.59802938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.6026651E-04 (-0.8261801E-06)
number of electron 49.9999973 magnetization
augmentation part 1.9957843 magnetization
Broyden mixing:
rms(total) = 0.35829E-03 rms(broyden)= 0.35810E-03
rms(prec ) = 0.47385E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9209
7.6479 4.5354 2.5297 2.5297 1.8588 1.7167 0.9544 0.9544 1.0970 1.0970
0.9937 0.9937 1.0150 1.0150 0.8976 0.8976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 970.10954612
-Hartree energ DENC = -2947.23150239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37323385
PAW double counting = 5134.19922791 -5072.42238442
entropy T*S EENTRO = 0.01199389
eigenvalues EBANDS = -553.26935779
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.59409164 eV
energy without entropy = -88.60608553 energy(sigma->0) = -88.59808960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.2472848E-04 (-0.3953766E-06)
number of electron 49.9999973 magnetization
augmentation part 1.9958148 magnetization
Broyden mixing:
rms(total) = 0.13266E-03 rms(broyden)= 0.13255E-03
rms(prec ) = 0.18149E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9165
7.8026 4.6414 2.6880 2.6880 2.0748 1.6677 0.9669 0.9669 1.1607 1.1607
0.9725 0.9725 1.0418 1.0418 0.9265 0.9038 0.9038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 970.10954612
-Hartree energ DENC = -2947.21870528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37270471
PAW double counting = 5133.83151270 -5072.05449942
entropy T*S EENTRO = 0.01199242
eigenvalues EBANDS = -553.28181881
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.59411637 eV
energy without entropy = -88.60610878 energy(sigma->0) = -88.59811384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.8777067E-05 (-0.1952237E-06)
number of electron 49.9999973 magnetization
augmentation part 1.9958148 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 970.10954612
-Hartree energ DENC = -2947.21883471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37278452
PAW double counting = 5133.70160796 -5071.92458356
entropy T*S EENTRO = 0.01199269
eigenvalues EBANDS = -553.28178935
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.59412514 eV
energy without entropy = -88.60611783 energy(sigma->0) = -88.59812270
--------------------------------------------------------------------------------------------------------
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 -79.5890 2 -80.0612 3 -79.4466 4 -78.8666 5 -92.9728
6 -93.3810 7 -92.9630 8 -94.3150 9 -39.4494 10 -39.4519
11 -39.8583 12 -39.7778 13 -39.2512 14 -39.1449 15 -40.4391
16 -40.5009 17 -40.0442 18 -40.8739
E-fermi : -5.3169 XC(G=0): -2.6312 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1273 2.00000
2 -23.7186 2.00000
3 -23.2915 2.00000
4 -22.1138 2.00000
5 -14.0905 2.00000
6 -13.0924 2.00000
7 -12.5167 2.00000
8 -10.9682 2.00000
9 -10.3319 2.00000
10 -9.7562 2.00000
11 -9.2576 2.00000
12 -9.1401 2.00000
13 -9.1178 2.00000
14 -8.7309 2.00000
15 -8.3921 2.00000
16 -7.9972 2.00000
17 -7.9087 2.00000
18 -7.4016 2.00000
19 -7.3611 2.00000
20 -6.8651 2.00000
21 -6.8000 2.00000
22 -6.2561 2.00000
23 -6.0626 2.00000
24 -5.8469 2.00115
25 -5.4816 1.99147
26 -1.8405 -0.00000
27 -0.0551 -0.00000
28 0.3815 0.00000
29 0.5772 0.00000
30 0.6474 0.00000
31 1.0582 0.00000
32 1.2922 0.00000
33 1.3767 0.00000
34 1.5584 0.00000
35 1.6296 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1277 2.00000
2 -23.7192 2.00000
3 -23.2921 2.00000
4 -22.1143 2.00000
5 -14.0907 2.00000
6 -13.0926 2.00000
7 -12.5172 2.00000
8 -10.9686 2.00000
9 -10.3301 2.00000
10 -9.7579 2.00000
11 -9.2601 2.00000
12 -9.1403 2.00000
13 -9.1173 2.00000
14 -8.7311 2.00000
15 -8.3927 2.00000
16 -7.9981 2.00000
17 -7.9090 2.00000
18 -7.4022 2.00000
19 -7.3621 2.00000
20 -6.8661 2.00000
21 -6.8026 2.00000
22 -6.2525 2.00000
23 -6.0655 2.00000
24 -5.8480 2.00112
25 -5.4852 1.99974
26 -1.8375 -0.00000
27 0.0148 0.00000
28 0.4613 0.00000
29 0.5949 0.00000
30 0.7090 0.00000
31 0.8958 0.00000
32 1.0905 0.00000
33 1.3597 0.00000
34 1.4719 0.00000
35 1.6874 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1278 2.00000
2 -23.7191 2.00000
3 -23.2921 2.00000
4 -22.1143 2.00000
5 -14.0896 2.00000
6 -13.0929 2.00000
7 -12.5207 2.00000
8 -10.9619 2.00000
9 -10.3360 2.00000
10 -9.7447 2.00000
11 -9.2581 2.00000
12 -9.1562 2.00000
13 -9.1164 2.00000
14 -8.7427 2.00000
15 -8.3956 2.00000
16 -8.0044 2.00000
17 -7.8913 2.00000
18 -7.3907 2.00000
19 -7.3559 2.00000
20 -6.8655 2.00000
21 -6.8041 2.00000
22 -6.2595 2.00000
23 -6.0590 2.00000
24 -5.8621 2.00080
25 -5.4833 1.99553
26 -1.8273 -0.00000
27 -0.0321 -0.00000
28 0.4624 0.00000
29 0.4637 0.00000
30 0.9308 0.00000
31 1.0107 0.00000
32 1.1263 0.00000
33 1.2473 0.00000
34 1.4250 0.00000
35 1.6169 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1278 2.00000
2 -23.7192 2.00000
3 -23.2920 2.00000
4 -22.1143 2.00000
5 -14.0907 2.00000
6 -13.0926 2.00000
7 -12.5170 2.00000
8 -10.9685 2.00000
9 -10.3318 2.00000
10 -9.7563 2.00000
11 -9.2581 2.00000
12 -9.1415 2.00000
13 -9.1181 2.00000
14 -8.7321 2.00000
15 -8.3911 2.00000
16 -7.9991 2.00000
17 -7.9096 2.00000
18 -7.4024 2.00000
19 -7.3624 2.00000
20 -6.8646 2.00000
21 -6.8003 2.00000
22 -6.2566 2.00000
23 -6.0635 2.00000
24 -5.8481 2.00112
25 -5.4838 1.99669
26 -1.8399 -0.00000
27 0.0075 0.00000
28 0.4668 0.00000
29 0.6385 0.00000
30 0.6617 0.00000
31 0.8278 0.00000
32 1.1522 0.00000
33 1.3384 0.00000
34 1.4639 0.00000
35 1.6885 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1277 2.00000
2 -23.7192 2.00000
3 -23.2920 2.00000
4 -22.1143 2.00000
5 -14.0896 2.00000
6 -13.0930 2.00000
7 -12.5208 2.00000
8 -10.9619 2.00000
9 -10.3340 2.00000
10 -9.7457 2.00000
11 -9.2600 2.00000
12 -9.1557 2.00000
13 -9.1154 2.00000
14 -8.7425 2.00000
15 -8.3956 2.00000
16 -8.0047 2.00000
17 -7.8912 2.00000
18 -7.3907 2.00000
19 -7.3559 2.00000
20 -6.8656 2.00000
21 -6.8059 2.00000
22 -6.2551 2.00000
23 -6.0610 2.00000
24 -5.8624 2.00079
25 -5.4862 2.00196
26 -1.8243 -0.00000
27 0.0476 0.00000
28 0.4590 0.00000
29 0.6728 0.00000
30 0.8508 0.00000
31 0.8856 0.00000
32 1.1054 0.00000
33 1.1837 0.00000
34 1.3646 0.00000
35 1.5479 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1276 2.00000
2 -23.7191 2.00000
3 -23.2921 2.00000
4 -22.1143 2.00000
5 -14.0896 2.00000
6 -13.0928 2.00000
7 -12.5209 2.00000
8 -10.9618 2.00000
9 -10.3358 2.00000
10 -9.7444 2.00000
11 -9.2582 2.00000
12 -9.1564 2.00000
13 -9.1167 2.00000
14 -8.7434 2.00000
15 -8.3940 2.00000
16 -8.0059 2.00000
17 -7.8915 2.00000
18 -7.3909 2.00000
19 -7.3560 2.00000
20 -6.8639 2.00000
21 -6.8036 2.00000
22 -6.2593 2.00000
23 -6.0589 2.00000
24 -5.8620 2.00080
25 -5.4848 1.99897
26 -1.8272 -0.00000
27 0.0191 0.00000
28 0.4624 0.00000
29 0.6235 0.00000
30 0.9040 0.00000
31 0.9336 0.00000
32 1.0575 0.00000
33 1.3304 0.00000
34 1.3421 0.00000
35 1.3862 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1277 2.00000
2 -23.7191 2.00000
3 -23.2921 2.00000
4 -22.1143 2.00000
5 -14.0907 2.00000
6 -13.0926 2.00000
7 -12.5173 2.00000
8 -10.9685 2.00000
9 -10.3298 2.00000
10 -9.7574 2.00000
11 -9.2600 2.00000
12 -9.1411 2.00000
13 -9.1170 2.00000
14 -8.7318 2.00000
15 -8.3911 2.00000
16 -7.9995 2.00000
17 -7.9093 2.00000
18 -7.4024 2.00000
19 -7.3627 2.00000
20 -6.8645 2.00000
21 -6.8022 2.00000
22 -6.2521 2.00000
23 -6.0653 2.00000
24 -5.8481 2.00112
25 -5.4870 2.00373
26 -1.8381 -0.00000
27 0.0433 0.00000
28 0.5233 0.00000
29 0.6608 0.00000
30 0.7814 0.00000
31 0.9890 0.00000
32 1.0935 0.00000
33 1.2396 0.00000
34 1.3232 0.00000
35 1.4333 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1273 2.00000
2 -23.7188 2.00000
3 -23.2917 2.00000
4 -22.1139 2.00000
5 -14.0895 2.00000
6 -13.0926 2.00000
7 -12.5207 2.00000
8 -10.9614 2.00000
9 -10.3336 2.00000
10 -9.7451 2.00000
11 -9.2596 2.00000
12 -9.1557 2.00000
13 -9.1153 2.00000
14 -8.7428 2.00000
15 -8.3938 2.00000
16 -8.0059 2.00000
17 -7.8910 2.00000
18 -7.3904 2.00000
19 -7.3557 2.00000
20 -6.8635 2.00000
21 -6.8050 2.00000
22 -6.2542 2.00000
23 -6.0601 2.00000
24 -5.8616 2.00081
25 -5.4873 2.00419
26 -1.8252 -0.00000
27 0.0813 0.00000
28 0.4966 0.00000
29 0.6672 0.00000
30 0.9082 0.00000
31 1.0590 0.00000
32 1.1290 0.00000
33 1.1751 0.00000
34 1.3048 0.00000
35 1.5360 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
13.664 -16.741 -0.044 -0.021 -0.002 0.056 0.026 0.002
-16.741 20.541 0.056 0.027 0.002 -0.071 -0.034 -0.003
-0.044 0.056 -10.230 0.012 -0.037 12.634 -0.016 0.050
-0.021 0.027 0.012 -10.233 0.061 -0.016 12.638 -0.081
-0.002 0.002 -0.037 0.061 -10.325 0.050 -0.081 12.761
0.056 -0.071 12.634 -0.016 0.050 -15.522 0.021 -0.067
0.026 -0.034 -0.016 12.638 -0.081 0.021 -15.527 0.109
0.002 -0.003 0.050 -0.081 12.761 -0.067 0.109 -15.692
total augmentation occupancy for first ion, spin component: 1
2.998 0.566 0.154 0.069 0.008 0.062 0.028 0.003
0.566 0.138 0.144 0.068 0.006 0.029 0.013 0.001
0.154 0.144 2.260 -0.021 0.071 0.278 -0.016 0.050
0.069 0.068 -0.021 2.286 -0.118 -0.015 0.286 -0.084
0.008 0.006 0.071 -0.118 2.446 0.050 -0.084 0.408
0.062 0.029 0.278 -0.015 0.050 0.038 -0.005 0.014
0.028 0.013 -0.016 0.286 -0.084 -0.005 0.042 -0.023
0.003 0.001 0.050 -0.084 0.408 0.014 -0.023 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -40.62249 1194.35070 -183.62080 -93.41808 -58.98437 -680.99968
Hartree 713.81411 1626.90298 606.50513 -60.55380 -44.73458 -460.32099
E(xc) -202.76998 -202.04558 -202.91670 -0.22741 -0.23854 -0.65123
Local -1253.73358 -3377.72101 -1008.12973 149.03495 102.76412 1122.29465
n-local 11.66695 14.27564 17.01935 1.30746 1.60529 0.01905
augment 7.50586 6.51605 7.10523 0.16936 -0.23869 0.86286
Kinetic 746.22693 726.32905 746.91976 3.90606 -0.24170 23.95951
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.3791598 -3.8591138 -9.5847090 0.2185401 -0.0684723 5.1641797
in kB -16.6292546 -6.1829846 -15.3564034 0.3501399 -0.1097047 8.2739317
external PRESSURE = -12.7228809 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
-----------------------------------------------------------------------------------------------
-.300E+02 0.185E+03 0.651E+02 0.292E+02 -.203E+03 -.737E+02 0.681E+00 0.181E+02 0.868E+01 -.186E-03 -.193E-03 0.256E-03
-.924E+02 -.384E+02 0.154E+03 0.944E+02 0.368E+02 -.172E+03 -.227E+01 0.154E+01 0.186E+02 -.301E-04 0.265E-03 -.307E-04
0.478E+02 0.515E+02 -.170E+03 -.394E+02 -.529E+02 0.187E+03 -.842E+01 0.216E+01 -.168E+02 -.237E-03 -.200E-03 0.903E-04
0.661E+02 -.138E+03 0.220E+01 -.677E+02 0.157E+03 -.133E+02 0.265E+01 -.208E+02 0.107E+02 -.139E-03 0.395E-03 0.314E-03
0.116E+03 0.141E+03 -.866E+01 -.118E+03 -.142E+03 0.966E+01 0.278E+01 0.448E+00 -.150E+01 -.328E-03 -.192E-03 0.277E-03
-.169E+03 0.621E+02 0.353E+02 0.171E+03 -.651E+02 -.337E+02 -.310E+01 0.326E+01 -.153E+01 0.195E-03 0.127E-03 0.851E-04
0.102E+03 -.727E+02 -.131E+03 -.103E+03 0.723E+02 0.133E+03 0.806E+00 0.122E+00 -.238E+01 -.507E-04 0.274E-03 -.195E-04
-.179E+02 -.136E+03 0.512E+02 0.315E+02 0.137E+03 -.519E+02 -.138E+02 -.217E+01 0.231E+01 -.131E-03 0.735E-04 0.224E-03
0.993E+01 0.411E+02 -.288E+02 -.994E+01 -.435E+02 0.305E+02 0.613E-03 0.251E+01 -.186E+01 -.615E-04 -.569E-04 0.250E-04
0.447E+02 0.147E+02 0.268E+02 -.469E+02 -.147E+02 -.286E+02 0.234E+01 -.381E-02 0.194E+01 -.289E-04 -.371E-04 0.614E-04
-.315E+02 0.258E+02 0.355E+02 0.327E+02 -.271E+02 -.377E+02 -.135E+01 0.163E+01 0.233E+01 0.308E-04 -.297E-04 -.748E-05
-.438E+02 0.471E+01 -.293E+02 0.456E+02 -.435E+01 0.315E+02 -.193E+01 -.278E+00 -.242E+01 0.488E-04 0.174E-04 0.689E-04
0.477E+02 -.587E+01 -.162E+02 -.496E+02 0.607E+01 0.161E+02 0.272E+01 0.258E+00 -.377E+00 -.354E-04 0.132E-04 0.476E-04
-.561E+01 -.159E+02 -.476E+02 0.645E+01 0.166E+02 0.494E+02 -.102E+01 -.484E+00 -.260E+01 -.272E-04 0.439E-04 0.329E-05
0.903E+01 -.306E+02 0.347E+02 -.809E+01 0.332E+02 -.411E+02 -.685E+00 -.153E+01 0.479E+01 -.188E-04 0.218E-04 0.105E-03
-.132E+02 -.279E+02 0.391E+02 0.129E+02 0.289E+02 -.409E+02 -.854E+00 -.119E+01 0.249E+01 0.649E-06 0.242E-04 -.429E-05
-.368E+02 -.298E+02 -.219E+02 0.387E+02 0.311E+02 0.241E+02 -.183E+01 -.128E+01 -.231E+01 -.233E-04 0.138E-04 0.418E-04
0.185E+02 -.355E+02 -.540E+01 -.199E+02 0.341E+02 0.111E+02 0.118E+01 0.148E+01 -.506E+01 -.398E-05 0.136E-04 0.616E-04
-----------------------------------------------------------------------------------------------
0.221E+02 -.378E+01 -.150E+02 0.711E-14 0.711E-14 -.462E-13 -.221E+02 0.380E+01 0.150E+02 -.103E-02 0.573E-03 0.160E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69622 2.26514 4.82561 -0.077748 0.046999 0.096722
5.53779 4.66129 3.87361 -0.325344 -0.036261 0.487171
3.31894 3.63232 6.69135 -0.081865 0.753851 0.221530
3.43087 6.20006 5.63821 1.106851 -1.745168 -0.445003
3.31265 2.32311 5.74658 0.098843 -0.657002 -0.500191
6.02180 3.12637 4.39075 -0.381764 0.278044 0.035052
2.85313 5.22873 6.88523 0.237344 -0.375638 0.123569
5.04366 6.19595 4.27149 -0.128544 -0.573565 1.679744
3.30890 1.11376 6.63253 -0.015713 0.138121 -0.180900
2.14740 2.33021 4.78726 0.207221 0.000908 0.216749
6.67067 2.37591 3.26650 -0.119184 0.339629 0.090603
6.95662 3.27627 5.55484 -0.113871 0.075491 -0.166963
1.30701 5.13072 7.05423 0.874135 0.458769 -0.452613
3.42116 5.53985 8.28851 -0.185329 0.204324 -0.861254
3.45546 7.93091 4.23193 0.254312 1.121836 -1.546652
5.38797 6.87425 2.92802 -1.160448 -0.112859 0.645246
5.91054 6.79463 5.31973 -0.004442 0.032102 -0.077959
3.32005 7.72570 4.92419 -0.184456 0.050418 0.635147
-----------------------------------------------------------------------------------
total drift: 0.005809 0.019704 0.005162
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -88.5941251433 eV
energy without entropy= -88.6061178284 energy(sigma->0) = -88.59812270
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.966 0.005 4.208
2 1.239 2.940 0.005 4.183
3 1.238 2.973 0.005 4.216
4 1.260 2.833 0.004 4.097
5 0.671 0.954 0.309 1.934
6 0.670 0.931 0.284 1.886
7 0.665 0.898 0.267 1.831
8 0.680 0.815 0.195 1.690
9 0.151 0.001 0.000 0.151
10 0.150 0.001 0.000 0.150
11 0.150 0.001 0.000 0.150
12 0.150 0.001 0.000 0.151
13 0.144 0.001 0.000 0.144
14 0.146 0.001 0.000 0.146
15 0.168 0.001 0.000 0.170
16 0.141 0.001 0.000 0.141
17 0.150 0.001 0.000 0.151
18 0.152 0.002 0.000 0.154
--------------------------------------------------
tot 9.16 15.32 1.07 25.55
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): 161.867
User time (sec): 160.947
System time (sec): 0.920
Elapsed time (sec): 162.052
Maximum memory used (kb): 895604.
Average memory used (kb): N/A
Minor page faults: 165699
Major page faults: 0
Voluntary context switches: 5613