iterations/neb0_image04_iter32_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 21:57:26
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 0.229 0.483- 5 1.63 6 1.65
2 0.531 0.478 0.396- 6 1.65 8 1.69
3 0.333 0.376 0.658- 7 1.62 5 1.65
4 0.331 0.622 0.578- 18 0.96 7 1.64
5 0.333 0.236 0.572- 10 1.48 9 1.49 1 1.63 3 1.65
6 0.592 0.330 0.436- 12 1.51 11 1.51 2 1.65 1 1.65
7 0.278 0.524 0.698- 13 1.48 14 1.48 3 1.62 4 1.64
8 0.513 0.646 0.404- 17 1.47 16 1.49 15 1.50 2 1.69
9 0.330 0.118 0.662- 5 1.49
10 0.216 0.234 0.482- 5 1.48
11 0.662 0.250 0.329- 6 1.51
12 0.691 0.333 0.550- 6 1.51
13 0.131 0.521 0.705- 7 1.48
14 0.340 0.560 0.827- 7 1.48
15 0.391 0.733 0.401- 8 1.50
16 0.568 0.688 0.272- 8 1.49
17 0.585 0.682 0.527- 8 1.47
18 0.315 0.713 0.550- 4 0.96
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)
0.470007850 0.228672140 0.483325670
0.531079340 0.478484860 0.396105200
0.332877770 0.376312120 0.658463170
0.331350150 0.622303780 0.578112200
0.332950390 0.235917650 0.571961680
0.591882540 0.330310550 0.436355150
0.278428580 0.523816140 0.697990100
0.512536870 0.646080460 0.403591770
0.330386770 0.117815190 0.662271010
0.216000610 0.233579760 0.481507520
0.661520020 0.249511000 0.328777000
0.690539420 0.332543690 0.550270680
0.131023320 0.520646340 0.705046470
0.340310280 0.560478390 0.827128790
0.390707660 0.733286940 0.401308560
0.567967690 0.688350700 0.272407590
0.585434560 0.681522160 0.526760270
0.315082300 0.712886110 0.549675180
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)
0.47000785 0.22867214 0.48332567
0.53107934 0.47848486 0.39610520
0.33287777 0.37631212 0.65846317
0.33135015 0.62230378 0.57811220
0.33295039 0.23591765 0.57196168
0.59188254 0.33031055 0.43635515
0.27842858 0.52381614 0.69799010
0.51253687 0.64608046 0.40359177
0.33038677 0.11781519 0.66227101
0.21600061 0.23357976 0.48150752
0.66152002 0.24951100 0.32877700
0.69053942 0.33254369 0.55027068
0.13102332 0.52064634 0.70504647
0.34031028 0.56047839 0.82712879
0.39070766 0.73328694 0.40130856
0.56796769 0.68835070 0.27240759
0.58543456 0.68152216 0.52676027
0.31508230 0.71288611 0.54967518
position of ions in cartesian coordinates (Angst):
4.70007850 2.28672140 4.83325670
5.31079340 4.78484860 3.96105200
3.32877770 3.76312120 6.58463170
3.31350150 6.22303780 5.78112200
3.32950390 2.35917650 5.71961680
5.91882540 3.30310550 4.36355150
2.78428580 5.23816140 6.97990100
5.12536870 6.46080460 4.03591770
3.30386770 1.17815190 6.62271010
2.16000610 2.33579760 4.81507520
6.61520020 2.49511000 3.28777000
6.90539420 3.32543690 5.50270680
1.31023320 5.20646340 7.05046470
3.40310280 5.60478390 8.27128790
3.90707660 7.33286940 4.01308560
5.67967690 6.88350700 2.72407590
5.85434560 6.81522160 5.26760270
3.15082300 7.12886110 5.49675180
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1338
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3705911E+03 (-0.1431825E+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 = 1042.90947581
-Hartree energ DENC = -2835.58879388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.27985341
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01806212
eigenvalues EBANDS = -269.71618207
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.59110912 eV
energy without entropy = 370.60917125 energy(sigma->0) = 370.59712983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3655058E+03 (-0.3536469E+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 = 1042.90947581
-Hartree energ DENC = -2835.58879388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.27985341
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00607843
eigenvalues EBANDS = -635.24609496
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.08533679 eV
energy without entropy = 5.07925836 energy(sigma->0) = 5.08331065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9987216E+02 (-0.9952045E+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 = 1042.90947581
-Hartree energ DENC = -2835.58879388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.27985341
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02226251
eigenvalues EBANDS = -735.13444043
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.78682460 eV
energy without entropy = -94.80908711 energy(sigma->0) = -94.79424543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4581923E+01 (-0.4571106E+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 = 1042.90947581
-Hartree energ DENC = -2835.58879388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.27985341
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02851082
eigenvalues EBANDS = -739.72261214
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.36874800 eV
energy without entropy = -99.39725882 energy(sigma->0) = -99.37825161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8716119E-01 (-0.8713322E-01)
number of electron 50.0000114 magnetization
augmentation part 2.6851178 magnetization
Broyden mixing:
rms(total) = 0.22206E+01 rms(broyden)= 0.22196E+01
rms(prec ) = 0.27314E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1042.90947581
-Hartree energ DENC = -2835.58879388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.27985341
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02831358
eigenvalues EBANDS = -739.80957609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.45590919 eV
energy without entropy = -99.48422277 energy(sigma->0) = -99.46534705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) : 0.8582539E+01 (-0.3014390E+01)
number of electron 50.0000099 magnetization
augmentation part 2.1289067 magnetization
Broyden mixing:
rms(total) = 0.11577E+01 rms(broyden)= 0.11573E+01
rms(prec ) = 0.12942E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1762
1.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1042.90947581
-Hartree energ DENC = -2938.05864071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.92929684
PAW double counting = 3091.80834416 -3030.22173437
entropy T*S EENTRO = 0.02569517
eigenvalues EBANDS = -633.90095795
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87336985 eV
energy without entropy = -90.89906502 energy(sigma->0) = -90.88193491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8589052E+00 (-0.1742296E+00)
number of electron 50.0000097 magnetization
augmentation part 2.0397485 magnetization
Broyden mixing:
rms(total) = 0.47900E+00 rms(broyden)= 0.47893E+00
rms(prec ) = 0.58882E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2654
1.1293 1.4015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1042.90947581
-Hartree energ DENC = -2964.53304498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.00961481
PAW double counting = 4700.02598665 -4638.57213990
entropy T*S EENTRO = 0.02480816
eigenvalues EBANDS = -608.51431641
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.01446466 eV
energy without entropy = -90.03927282 energy(sigma->0) = -90.02273405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4005969E+00 (-0.5844272E-01)
number of electron 50.0000097 magnetization
augmentation part 2.0614073 magnetization
Broyden mixing:
rms(total) = 0.16628E+00 rms(broyden)= 0.16627E+00
rms(prec ) = 0.23073E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4605
2.1717 1.1049 1.1049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1042.90947581
-Hartree energ DENC = -2979.84231794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.24401121
PAW double counting = 5398.70486881 -5337.25927409
entropy T*S EENTRO = 0.02479188
eigenvalues EBANDS = -594.03057460
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.61386773 eV
energy without entropy = -89.63865961 energy(sigma->0) = -89.62213169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9286523E-01 (-0.1385096E-01)
number of electron 50.0000096 magnetization
augmentation part 2.0645229 magnetization
Broyden mixing:
rms(total) = 0.44394E-01 rms(broyden)= 0.44372E-01
rms(prec ) = 0.91123E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4915
2.3535 1.1044 1.1044 1.4037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1042.90947581
-Hartree energ DENC = -2996.01866138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24703709
PAW double counting = 5676.72915345 -5615.33984014
entropy T*S EENTRO = 0.02282672
eigenvalues EBANDS = -578.70614525
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.52100250 eV
energy without entropy = -89.54382923 energy(sigma->0) = -89.52861141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9514344E-02 (-0.4227822E-02)
number of electron 50.0000096 magnetization
augmentation part 2.0546201 magnetization
Broyden mixing:
rms(total) = 0.32324E-01 rms(broyden)= 0.32310E-01
rms(prec ) = 0.59055E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6043
2.3753 2.3753 0.9518 1.1596 1.1596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1042.90947581
-Hartree energ DENC = -3004.76555596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60710274
PAW double counting = 5709.67706811 -5648.30186539
entropy T*S EENTRO = 0.02017497
eigenvalues EBANDS = -570.29303963
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.51148816 eV
energy without entropy = -89.53166313 energy(sigma->0) = -89.51821315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 599
total energy-change (2. order) :-0.4105152E-02 (-0.1285148E-02)
number of electron 50.0000096 magnetization
augmentation part 2.0613665 magnetization
Broyden mixing:
rms(total) = 0.15519E-01 rms(broyden)= 0.15508E-01
rms(prec ) = 0.33616E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5489
2.5488 2.4320 1.1462 1.1462 0.9508 1.0698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1042.90947581
-Hartree energ DENC = -3006.82462311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55502250
PAW double counting = 5639.74812581 -5578.32705230
entropy T*S EENTRO = 0.01829683
eigenvalues EBANDS = -568.22999005
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.51559331 eV
energy without entropy = -89.53389014 energy(sigma->0) = -89.52169225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1175298E-02 (-0.2869865E-03)
number of electron 50.0000095 magnetization
augmentation part 2.0603139 magnetization
Broyden mixing:
rms(total) = 0.12599E-01 rms(broyden)= 0.12596E-01
rms(prec ) = 0.24525E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6324
3.0166 2.5401 0.9279 1.2925 1.2925 1.1787 1.1787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1042.90947581
-Hartree energ DENC = -3009.38028598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64818528
PAW double counting = 5653.28257900 -5591.86240809
entropy T*S EENTRO = 0.01722991
eigenvalues EBANDS = -565.76669573
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.51676861 eV
energy without entropy = -89.53399851 energy(sigma->0) = -89.52251191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 713
total energy-change (2. order) :-0.5161969E-02 (-0.6539969E-03)
number of electron 50.0000095 magnetization
augmentation part 2.0563595 magnetization
Broyden mixing:
rms(total) = 0.11960E-01 rms(broyden)= 0.11951E-01
rms(prec ) = 0.17751E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6994
3.6812 2.3979 2.3979 1.1482 1.1482 0.9486 0.9365 0.9365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1042.90947581
-Hartree energ DENC = -3011.74366562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69104047
PAW double counting = 5655.06167743 -5593.63800867
entropy T*S EENTRO = 0.01567949
eigenvalues EBANDS = -563.45328069
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.52193058 eV
energy without entropy = -89.53761007 energy(sigma->0) = -89.52715708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.1678765E-02 (-0.1276722E-03)
number of electron 50.0000095 magnetization
augmentation part 2.0568220 magnetization
Broyden mixing:
rms(total) = 0.79463E-02 rms(broyden)= 0.79453E-02
rms(prec ) = 0.11739E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6372
4.0856 2.4381 2.4381 1.1610 1.1610 0.8746 0.8746 0.9650 0.7364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1042.90947581
-Hartree energ DENC = -3012.34372706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70266197
PAW double counting = 5656.04796073 -5594.62184676
entropy T*S EENTRO = 0.01532790
eigenvalues EBANDS = -562.86861313
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.52360934 eV
energy without entropy = -89.53893724 energy(sigma->0) = -89.52871864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.2052619E-02 (-0.1288791E-03)
number of electron 50.0000095 magnetization
augmentation part 2.0579299 magnetization
Broyden mixing:
rms(total) = 0.28010E-02 rms(broyden)= 0.27939E-02
rms(prec ) = 0.56820E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8007
5.4508 2.7505 2.2067 1.5517 1.1259 1.1259 0.9349 0.9727 0.9438 0.9438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1042.90947581
-Hartree energ DENC = -3012.45811468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69539875
PAW double counting = 5651.48707736 -5590.06068868
entropy T*S EENTRO = 0.01521772
eigenvalues EBANDS = -562.74917944
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.52566196 eV
energy without entropy = -89.54087968 energy(sigma->0) = -89.53073453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.1926680E-02 (-0.2418350E-04)
number of electron 50.0000095 magnetization
augmentation part 2.0585303 magnetization
Broyden mixing:
rms(total) = 0.34124E-02 rms(broyden)= 0.34114E-02
rms(prec ) = 0.49263E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8426
6.0551 2.8486 2.3208 1.9436 1.1424 1.1424 0.9608 0.9608 1.0209 0.9364
0.9364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1042.90947581
-Hartree energ DENC = -3012.40048423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67925814
PAW double counting = 5646.82213549 -5585.39431327
entropy T*S EENTRO = 0.01510912
eigenvalues EBANDS = -562.79392090
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.52758864 eV
energy without entropy = -89.54269776 energy(sigma->0) = -89.53262501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.1055395E-02 (-0.8638436E-05)
number of electron 50.0000095 magnetization
augmentation part 2.0586301 magnetization
Broyden mixing:
rms(total) = 0.25924E-02 rms(broyden)= 0.25922E-02
rms(prec ) = 0.34856E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9368
6.8073 3.2472 2.4759 2.2258 0.9737 0.9737 1.4021 1.1187 1.1187 0.9905
0.9905 0.9171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1042.90947581
-Hartree energ DENC = -3012.47505027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67884055
PAW double counting = 5648.97676890 -5587.54930693
entropy T*S EENTRO = 0.01499199
eigenvalues EBANDS = -562.71951529
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.52864404 eV
energy without entropy = -89.54363603 energy(sigma->0) = -89.53364137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.4848164E-03 (-0.2069573E-04)
number of electron 50.0000095 magnetization
augmentation part 2.0580462 magnetization
Broyden mixing:
rms(total) = 0.13967E-02 rms(broyden)= 0.13943E-02
rms(prec ) = 0.18378E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8729
6.9475 3.4534 2.5205 2.1960 1.2228 1.1448 1.1448 0.9823 0.9823 0.9901
0.9901 0.8600 0.9132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1042.90947581
-Hartree energ DENC = -3012.50825212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67997388
PAW double counting = 5651.86741502 -5590.44074710
entropy T*S EENTRO = 0.01491538
eigenvalues EBANDS = -562.68706091
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.52912885 eV
energy without entropy = -89.54404424 energy(sigma->0) = -89.53410065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.7192796E-04 (-0.2237238E-05)
number of electron 50.0000095 magnetization
augmentation part 2.0581494 magnetization
Broyden mixing:
rms(total) = 0.77993E-03 rms(broyden)= 0.77972E-03
rms(prec ) = 0.10584E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9075
7.3238 3.7977 2.5916 2.0846 0.9973 0.9973 1.3100 1.3100 1.2520 1.1260
1.1260 0.9814 0.9039 0.9039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1042.90947581
-Hartree energ DENC = -3012.48164750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67869538
PAW double counting = 5651.58431286 -5590.15731952
entropy T*S EENTRO = 0.01494244
eigenvalues EBANDS = -562.71281145
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.52920078 eV
energy without entropy = -89.54414323 energy(sigma->0) = -89.53418160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 425
total energy-change (2. order) :-0.1153213E-03 (-0.1952973E-05)
number of electron 50.0000095 magnetization
augmentation part 2.0580585 magnetization
Broyden mixing:
rms(total) = 0.61331E-03 rms(broyden)= 0.61304E-03
rms(prec ) = 0.82255E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9419
7.6035 4.1984 2.5845 2.3313 1.8798 1.1487 1.1487 0.9594 0.9594 1.2887
1.1357 1.1357 0.9488 0.9488 0.8572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1042.90947581
-Hartree energ DENC = -3012.49336367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68003734
PAW double counting = 5652.28159101 -5590.85490444
entropy T*S EENTRO = 0.01494805
eigenvalues EBANDS = -562.70225140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.52931610 eV
energy without entropy = -89.54426416 energy(sigma->0) = -89.53429879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.4687922E-04 (-0.6360296E-06)
number of electron 50.0000095 magnetization
augmentation part 2.0580401 magnetization
Broyden mixing:
rms(total) = 0.43763E-03 rms(broyden)= 0.43759E-03
rms(prec ) = 0.56594E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9618
7.7602 4.5375 2.5807 2.5807 1.7762 1.5908 1.2827 1.2827 0.9826 0.9826
1.1201 1.1201 0.9963 0.9963 0.9000 0.9000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1042.90947581
-Hartree energ DENC = -3012.48025812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67949018
PAW double counting = 5651.97296608 -5590.54623041
entropy T*S EENTRO = 0.01492598
eigenvalues EBANDS = -562.71488370
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.52936298 eV
energy without entropy = -89.54428897 energy(sigma->0) = -89.53433831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.2459146E-04 (-0.8286478E-06)
number of electron 50.0000095 magnetization
augmentation part 2.0581062 magnetization
Broyden mixing:
rms(total) = 0.39850E-03 rms(broyden)= 0.39828E-03
rms(prec ) = 0.51242E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8997
7.7890 4.5669 2.7320 2.3465 2.0224 1.0887 1.0887 1.4508 0.9777 0.9777
1.1410 1.1410 1.1651 1.1174 0.8988 0.8953 0.8953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1042.90947581
-Hartree energ DENC = -3012.47280769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67901770
PAW double counting = 5651.36390053 -5589.93703221
entropy T*S EENTRO = 0.01491304
eigenvalues EBANDS = -562.72200596
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.52938757 eV
energy without entropy = -89.54430062 energy(sigma->0) = -89.53435859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.6359964E-05 (-0.2995049E-06)
number of electron 50.0000095 magnetization
augmentation part 2.0581062 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1042.90947581
-Hartree energ DENC = -3012.47426223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67917036
PAW double counting = 5651.31871476 -5589.89188740
entropy T*S EENTRO = 0.01492694
eigenvalues EBANDS = -562.72068338
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.52939393 eV
energy without entropy = -89.54432087 energy(sigma->0) = -89.53436958
--------------------------------------------------------------------------------------------------------
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 -79.4875 2 -79.5107 3 -79.7319 4 -80.0627 5 -93.0815
6 -93.0721 7 -93.1266 8 -92.7655 9 -39.7065 10 -39.6465
11 -39.4071 12 -39.3532 13 -39.7699 14 -39.6886 15 -39.7325
16 -39.2086 17 -39.5414 18 -44.4283
E-fermi : -5.5445 XC(G=0): -2.6079 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.5676 2.00000
2 -23.9733 2.00000
3 -23.5604 2.00000
4 -23.1646 2.00000
5 -14.3603 2.00000
6 -13.4662 2.00000
7 -12.9406 2.00000
8 -11.5883 2.00000
9 -10.4852 2.00000
10 -10.1378 2.00000
11 -9.4045 2.00000
12 -9.3126 2.00000
13 -8.8116 2.00000
14 -8.7712 2.00000
15 -8.3305 2.00000
16 -8.2196 2.00000
17 -7.9172 2.00000
18 -7.3038 2.00000
19 -7.1469 2.00000
20 -7.0428 2.00000
21 -6.8421 2.00000
22 -6.1965 2.00004
23 -6.1300 2.00028
24 -5.9679 2.01077
25 -5.7083 1.98943
26 -0.2490 -0.00000
27 0.0827 0.00000
28 0.3904 0.00000
29 0.6564 0.00000
30 0.8650 0.00000
31 1.1890 0.00000
32 1.3560 0.00000
33 1.5072 0.00000
34 1.6518 0.00000
35 1.7034 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.5681 2.00000
2 -23.9739 2.00000
3 -23.5608 2.00000
4 -23.1651 2.00000
5 -14.3606 2.00000
6 -13.4665 2.00000
7 -12.9410 2.00000
8 -11.5889 2.00000
9 -10.4841 2.00000
10 -10.1385 2.00000
11 -9.4056 2.00000
12 -9.3138 2.00000
13 -8.8123 2.00000
14 -8.7699 2.00000
15 -8.3310 2.00000
16 -8.2202 2.00000
17 -7.9183 2.00000
18 -7.3045 2.00000
19 -7.1481 2.00000
20 -7.0446 2.00000
21 -6.8434 2.00000
22 -6.1977 2.00004
23 -6.1273 2.00030
24 -5.9689 2.01058
25 -5.7122 1.99829
26 -0.2230 -0.00000
27 0.2182 0.00000
28 0.4269 0.00000
29 0.6666 0.00000
30 0.7407 0.00000
31 1.0083 0.00000
32 1.1853 0.00000
33 1.4860 0.00000
34 1.6641 0.00000
35 1.7333 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.5681 2.00000
2 -23.9737 2.00000
3 -23.5608 2.00000
4 -23.1652 2.00000
5 -14.3596 2.00000
6 -13.4670 2.00000
7 -12.9429 2.00000
8 -11.5883 2.00000
9 -10.4801 2.00000
10 -10.1383 2.00000
11 -9.4056 2.00000
12 -9.3214 2.00000
13 -8.8114 2.00000
14 -8.7699 2.00000
15 -8.3334 2.00000
16 -8.2211 2.00000
17 -7.9176 2.00000
18 -7.3054 2.00000
19 -7.1404 2.00000
20 -7.0415 2.00000
21 -6.8401 2.00000
22 -6.1970 2.00004
23 -6.1310 2.00027
24 -5.9749 2.00950
25 -5.7041 1.97904
26 -0.2281 -0.00000
27 0.0903 0.00000
28 0.3423 0.00000
29 0.6742 0.00000
30 0.9364 0.00000
31 1.0245 0.00000
32 1.2214 0.00000
33 1.4877 0.00000
34 1.5843 0.00000
35 1.7114 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.5681 2.00000
2 -23.9738 2.00000
3 -23.5608 2.00000
4 -23.1651 2.00000
5 -14.3607 2.00000
6 -13.4664 2.00000
7 -12.9410 2.00000
8 -11.5889 2.00000
9 -10.4850 2.00000
10 -10.1384 2.00000
11 -9.4052 2.00000
12 -9.3126 2.00000
13 -8.8136 2.00000
14 -8.7709 2.00000
15 -8.3309 2.00000
16 -8.2196 2.00000
17 -7.9187 2.00000
18 -7.3041 2.00000
19 -7.1480 2.00000
20 -7.0438 2.00000
21 -6.8420 2.00000
22 -6.1987 2.00004
23 -6.1313 2.00027
24 -5.9660 2.01114
25 -5.7097 1.99260
26 -0.2455 -0.00000
27 0.1912 0.00000
28 0.4144 0.00000
29 0.6018 0.00000
30 0.8263 0.00000
31 1.1873 0.00000
32 1.2598 0.00000
33 1.3883 0.00000
34 1.5508 0.00000
35 1.7756 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.5681 2.00000
2 -23.9738 2.00000
3 -23.5607 2.00000
4 -23.1651 2.00000
5 -14.3596 2.00000
6 -13.4671 2.00000
7 -12.9430 2.00000
8 -11.5884 2.00000
9 -10.4788 2.00000
10 -10.1384 2.00000
11 -9.4062 2.00000
12 -9.3222 2.00000
13 -8.8115 2.00000
14 -8.7681 2.00000
15 -8.3332 2.00000
16 -8.2212 2.00000
17 -7.9182 2.00000
18 -7.3050 2.00000
19 -7.1406 2.00000
20 -7.0424 2.00000
21 -6.8409 2.00000
22 -6.1975 2.00004
23 -6.1276 2.00030
24 -5.9754 2.00941
25 -5.7076 1.98761
26 -0.2121 0.00000
27 0.1911 0.00000
28 0.4487 0.00000
29 0.5797 0.00000
30 0.8607 0.00000
31 1.1306 0.00000
32 1.1781 0.00000
33 1.2879 0.00000
34 1.4917 0.00000
35 1.6713 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.5680 2.00000
2 -23.9738 2.00000
3 -23.5608 2.00000
4 -23.1651 2.00000
5 -14.3596 2.00000
6 -13.4670 2.00000
7 -12.9429 2.00000
8 -11.5884 2.00000
9 -10.4796 2.00000
10 -10.1383 2.00000
11 -9.4059 2.00000
12 -9.3211 2.00000
13 -8.8129 2.00000
14 -8.7691 2.00000
15 -8.3334 2.00000
16 -8.2205 2.00000
17 -7.9182 2.00000
18 -7.3048 2.00000
19 -7.1407 2.00000
20 -7.0415 2.00000
21 -6.8393 2.00000
22 -6.1985 2.00004
23 -6.1316 2.00027
24 -5.9724 2.00993
25 -5.7049 1.98096
26 -0.2343 -0.00000
27 0.1274 0.00000
28 0.4380 0.00000
29 0.7048 0.00000
30 0.8953 0.00000
31 0.9895 0.00000
32 1.2603 0.00000
33 1.3924 0.00000
34 1.4628 0.00000
35 1.6081 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.5681 2.00000
2 -23.9737 2.00000
3 -23.5608 2.00000
4 -23.1651 2.00000
5 -14.3606 2.00000
6 -13.4665 2.00000
7 -12.9409 2.00000
8 -11.5891 2.00000
9 -10.4837 2.00000
10 -10.1385 2.00000
11 -9.4059 2.00000
12 -9.3134 2.00000
13 -8.8138 2.00000
14 -8.7690 2.00000
15 -8.3309 2.00000
16 -8.2197 2.00000
17 -7.9191 2.00000
18 -7.3039 2.00000
19 -7.1482 2.00000
20 -7.0447 2.00000
21 -6.8428 2.00000
22 -6.1990 2.00004
23 -6.1280 2.00029
24 -5.9666 2.01103
25 -5.7129 1.99986
26 -0.2264 -0.00000
27 0.2749 0.00000
28 0.4867 0.00000
29 0.6379 0.00000
30 0.8660 0.00000
31 0.9814 0.00000
32 1.2014 0.00000
33 1.3478 0.00000
34 1.5484 0.00000
35 1.6700 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.5677 2.00000
2 -23.9734 2.00000
3 -23.5604 2.00000
4 -23.1648 2.00000
5 -14.3594 2.00000
6 -13.4668 2.00000
7 -12.9426 2.00000
8 -11.5882 2.00000
9 -10.4781 2.00000
10 -10.1381 2.00000
11 -9.4062 2.00000
12 -9.3216 2.00000
13 -8.8128 2.00000
14 -8.7670 2.00000
15 -8.3329 2.00000
16 -8.2203 2.00000
17 -7.9184 2.00000
18 -7.3040 2.00000
19 -7.1402 2.00000
20 -7.0417 2.00000
21 -6.8397 2.00000
22 -6.1983 2.00004
23 -6.1277 2.00030
24 -5.9727 2.00989
25 -5.7075 1.98738
26 -0.2185 0.00000
27 0.2125 0.00000
28 0.4900 0.00000
29 0.6039 0.00000
30 0.9795 0.00000
31 1.1196 0.00000
32 1.2452 0.00000
33 1.2949 0.00000
34 1.4331 0.00000
35 1.6366 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
13.645 -16.717 -0.050 -0.022 0.012 0.063 0.027 -0.015
-16.717 20.510 0.064 0.027 -0.015 -0.080 -0.035 0.019
-0.050 0.064 -10.217 0.014 -0.038 12.615 -0.019 0.051
-0.022 0.027 0.014 -10.214 0.062 -0.019 12.610 -0.082
0.012 -0.015 -0.038 0.062 -10.295 0.051 -0.082 12.719
0.063 -0.080 12.615 -0.019 0.051 -15.494 0.026 -0.069
0.027 -0.035 -0.019 12.610 -0.082 0.026 -15.488 0.111
-0.015 0.019 0.051 -0.082 12.719 -0.069 0.111 -15.633
total augmentation occupancy for first ion, spin component: 1
3.006 0.570 0.173 0.076 -0.041 0.070 0.030 -0.016
0.570 0.141 0.163 0.069 -0.037 0.033 0.014 -0.007
0.173 0.163 2.278 -0.024 0.069 0.291 -0.019 0.052
0.076 0.069 -0.024 2.290 -0.122 -0.019 0.289 -0.084
-0.041 -0.037 0.069 -0.122 2.443 0.052 -0.085 0.399
0.070 0.033 0.291 -0.019 0.052 0.042 -0.006 0.015
0.030 0.014 -0.019 0.289 -0.085 -0.006 0.043 -0.023
-0.016 -0.007 0.052 -0.084 0.399 0.015 -0.023 0.073
------------------------ 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 -67.98742 1280.64161 -169.74682 -102.03632 -90.19164 -685.07375
Hartree 713.80616 1642.53224 656.13675 -58.26824 -46.60825 -483.68803
E(xc) -204.53374 -203.36586 -204.54743 -0.04744 -0.21482 -0.55528
Local -1236.44327 -3460.67710 -1082.53151 155.02700 128.89186 1154.67253
n-local 14.87364 15.08396 15.44855 -2.80559 -0.02886 1.01171
augment 8.17055 5.83148 8.30785 0.67089 0.42523 0.44751
Kinetic 763.42746 706.51417 768.67324 10.02163 7.22787 11.60150
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.1535583 -5.9064498 -0.7263194 2.5619228 -0.4986261 -1.5838054
in kB -1.8482050 -9.4631799 -1.1636925 4.1046546 -0.7988874 -2.5375371
external PRESSURE = -4.1583591 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
-----------------------------------------------------------------------------------------------
-.454E+02 0.198E+03 0.645E+02 0.502E+02 -.219E+03 -.734E+02 -.474E+01 0.205E+02 0.869E+01 -.876E-04 -.114E-02 -.501E-03
-.648E+02 -.384E+02 0.141E+03 0.579E+02 0.374E+02 -.150E+03 0.660E+01 0.101E+01 0.927E+01 -.299E-04 0.127E-02 -.277E-03
0.438E+02 0.637E+02 -.153E+03 -.323E+02 -.670E+02 0.161E+03 -.114E+02 0.264E+01 -.851E+01 -.258E-04 0.867E-03 0.147E-03
0.582E+02 -.134E+03 -.472E+01 -.415E+02 0.116E+03 -.751E+01 -.166E+02 0.180E+02 0.124E+02 -.127E-03 0.121E-02 -.900E-04
0.118E+03 0.142E+03 -.217E+02 -.120E+03 -.144E+03 0.204E+02 0.211E+01 0.264E+01 0.139E+01 0.314E-03 -.140E-03 -.278E-03
-.169E+03 0.538E+02 0.459E+02 0.173E+03 -.570E+02 -.442E+02 -.368E+01 0.293E+01 -.154E+01 -.104E-03 -.593E-03 0.635E-04
0.109E+03 -.604E+02 -.153E+03 -.111E+03 0.608E+02 0.156E+03 0.206E+01 -.425E+00 -.278E+01 0.337E-04 0.575E-03 0.384E-04
-.386E+02 -.135E+03 0.627E+02 0.433E+02 0.142E+03 -.637E+02 -.397E+01 -.746E+01 0.774E+00 -.104E-03 0.107E-02 -.207E-03
0.104E+02 0.410E+02 -.295E+02 -.104E+02 -.435E+02 0.315E+02 0.447E-01 0.254E+01 -.191E+01 -.328E-05 -.184E-03 -.382E-04
0.459E+02 0.167E+02 0.262E+02 -.486E+02 -.168E+02 -.283E+02 0.253E+01 0.581E-01 0.198E+01 0.310E-05 -.339E-04 -.546E-04
-.326E+02 0.252E+02 0.348E+02 0.337E+02 -.263E+02 -.370E+02 -.141E+01 0.172E+01 0.205E+01 -.134E-05 -.959E-04 -.210E-04
-.454E+02 0.622E+01 -.275E+02 0.472E+02 -.585E+01 0.296E+02 -.200E+01 0.603E-01 -.228E+01 0.535E-04 0.523E-04 -.242E-06
0.512E+02 -.562E+01 -.160E+02 -.547E+02 0.562E+01 0.162E+02 0.322E+01 0.104E+00 -.153E+00 -.394E-05 0.155E-03 0.217E-04
-.759E+01 -.164E+02 -.499E+02 0.898E+01 0.172E+02 0.529E+02 -.138E+01 -.779E+00 -.282E+01 -.655E-05 0.180E-03 0.781E-04
0.194E+02 -.375E+02 0.251E+02 -.218E+02 0.390E+02 -.258E+02 0.227E+01 -.181E+01 0.207E+00 0.309E-04 0.560E-04 -.394E-04
-.185E+02 -.236E+02 0.394E+02 0.200E+02 0.246E+02 -.422E+02 -.108E+01 -.886E+00 0.278E+01 -.356E-04 0.997E-04 -.147E-04
-.355E+02 -.280E+02 -.249E+02 0.374E+02 0.290E+02 0.276E+02 -.154E+01 -.693E+00 -.272E+01 -.607E-04 0.839E-04 -.702E-04
0.293E+02 -.100E+03 0.207E+02 -.309E+02 0.108E+03 -.232E+02 0.127E+01 -.799E+01 0.273E+01 0.288E-04 0.261E-04 -.243E-05
-----------------------------------------------------------------------------------------------
0.277E+02 -.322E+02 -.195E+02 -.355E-14 -.284E-13 -.462E-13 -.277E+02 0.322E+02 0.195E+02 -.126E-03 0.345E-02 -.124E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70008 2.28672 4.83326 0.038392 0.121333 -0.122049
5.31079 4.78485 3.96105 -0.265025 -0.076892 -0.030143
3.32878 3.76312 6.58463 0.068470 -0.662117 0.002961
3.31350 6.22304 5.78112 0.067524 -0.522370 0.152260
3.32950 2.35918 5.71962 0.038041 0.213021 0.072561
5.91883 3.30311 4.36355 0.095260 -0.299083 0.154074
2.78429 5.23816 6.97990 -0.097474 0.002826 0.268065
5.12537 6.46080 4.03592 0.748807 -0.525746 -0.273783
3.30387 1.17815 6.62271 0.018648 0.071410 0.110984
2.16001 2.33580 4.81508 -0.187752 0.021787 -0.106528
6.61520 2.49511 3.28777 -0.316582 0.653814 -0.089925
6.90539 3.32544 5.50271 -0.210432 0.431622 -0.117652
1.31023 5.20646 7.05046 -0.277215 0.110941 0.026856
3.40310 5.60478 8.27129 0.016104 0.090061 0.163490
3.90708 7.33287 4.01309 -0.149204 -0.227599 -0.436819
5.67968 6.88351 2.72408 0.449949 0.041786 -0.031559
5.85435 6.81522 5.26760 0.327244 0.380042 -0.011683
3.15082 7.12886 5.49675 -0.364754 0.175163 0.268890
-----------------------------------------------------------------------------------
total drift: -0.013200 -0.000894 -0.009028
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.5293939332 eV
energy without entropy= -89.5443208734 energy(sigma->0) = -89.53436958
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.969 0.006 4.213
2 1.229 2.960 0.004 4.192
3 1.232 2.988 0.004 4.225
4 1.239 2.983 0.009 4.230
5 0.672 0.961 0.309 1.942
6 0.664 0.933 0.294 1.890
7 0.674 0.977 0.318 1.969
8 0.681 0.942 0.202 1.824
9 0.152 0.001 0.000 0.153
10 0.154 0.001 0.000 0.154
11 0.149 0.001 0.000 0.149
12 0.150 0.001 0.000 0.151
13 0.154 0.001 0.000 0.155
14 0.153 0.001 0.000 0.154
15 0.154 0.001 0.000 0.155
16 0.153 0.001 0.000 0.154
17 0.153 0.001 0.000 0.154
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.15 15.72 1.15 26.02
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.220
User time (sec): 158.336
System time (sec): 0.884
Elapsed time (sec): 159.401
Maximum memory used (kb): 892520.
Average memory used (kb): N/A
Minor page faults: 177950
Major page faults: 0
Voluntary context switches: 2817