iterations/neb0_image01_iter56_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 23:05:13
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 0.468 0.240 0.472- 5 1.64 6 1.65
2 0.552 0.475 0.368- 6 1.64 8 1.64
3 0.334 0.380 0.658- 5 1.64 7 1.65
4 0.270 0.644 0.620- 18 0.96 7 1.66
5 0.328 0.249 0.559- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.598 0.331 0.431- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.265 0.515 0.723- 13 1.49 14 1.49 3 1.65 4 1.66
8 0.530 0.638 0.374- 15 1.49 16 1.49 17 1.50 2 1.64
9 0.319 0.125 0.641- 5 1.49
10 0.213 0.260 0.465- 5 1.49
11 0.671 0.257 0.326- 6 1.48
12 0.683 0.355 0.551- 6 1.49
13 0.120 0.491 0.746- 7 1.49
14 0.341 0.544 0.847- 7 1.49
15 0.388 0.670 0.346- 8 1.49
16 0.618 0.703 0.274- 8 1.49
17 0.565 0.691 0.510- 8 1.50
18 0.346 0.703 0.620- 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)
0.467703970 0.240380040 0.472359710
0.551592130 0.475215270 0.368353170
0.333524190 0.379683130 0.658238960
0.270068810 0.644178740 0.619514120
0.328385660 0.249000410 0.559111010
0.598405520 0.331371910 0.430926430
0.264954960 0.514890190 0.722787590
0.529760250 0.637997020 0.374298440
0.319301890 0.125251560 0.641487310
0.213234700 0.260214350 0.464990330
0.671167600 0.256508320 0.325514410
0.682844400 0.355435150 0.551448040
0.120139840 0.491199260 0.745851230
0.341252510 0.544268030 0.847135010
0.387556870 0.670392950 0.345703210
0.618268890 0.702971350 0.273585590
0.565499690 0.690540280 0.510232380
0.346424250 0.703019970 0.619521050
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)
0.46770397 0.24038004 0.47235971
0.55159213 0.47521527 0.36835317
0.33352419 0.37968313 0.65823896
0.27006881 0.64417874 0.61951412
0.32838566 0.24900041 0.55911101
0.59840552 0.33137191 0.43092643
0.26495496 0.51489019 0.72278759
0.52976025 0.63799702 0.37429844
0.31930189 0.12525156 0.64148731
0.21323470 0.26021435 0.46499033
0.67116760 0.25650832 0.32551441
0.68284440 0.35543515 0.55144804
0.12013984 0.49119926 0.74585123
0.34125251 0.54426803 0.84713501
0.38755687 0.67039295 0.34570321
0.61826889 0.70297135 0.27358559
0.56549969 0.69054028 0.51023238
0.34642425 0.70301997 0.61952105
position of ions in cartesian coordinates (Angst):
4.67703970 2.40380040 4.72359710
5.51592130 4.75215270 3.68353170
3.33524190 3.79683130 6.58238960
2.70068810 6.44178740 6.19514120
3.28385660 2.49000410 5.59111010
5.98405520 3.31371910 4.30926430
2.64954960 5.14890190 7.22787590
5.29760250 6.37997020 3.74298440
3.19301890 1.25251560 6.41487310
2.13234700 2.60214350 4.64990330
6.71167600 2.56508320 3.25514410
6.82844400 3.55435150 5.51448040
1.20139840 4.91199260 7.45851230
3.41252510 5.44268030 8.47135010
3.87556870 6.70392950 3.45703210
6.18268890 7.02971350 2.73585590
5.65499690 6.90540280 5.10232380
3.46424250 7.03019970 6.19521050
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1343
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3667424E+03 (-0.1429864E+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 = 877.79373625
-Hartree energ DENC = -2672.12492635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88118016
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00535535
eigenvalues EBANDS = -271.52710173
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.74235097 eV
energy without entropy = 366.74770631 energy(sigma->0) = 366.74413608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3632843E+03 (-0.3498558E+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 = 877.79373625
-Hartree energ DENC = -2672.12492635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88118016
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00221597
eigenvalues EBANDS = -634.81893887
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.45808514 eV
energy without entropy = 3.45586917 energy(sigma->0) = 3.45734649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9908943E+02 (-0.9874685E+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 = 877.79373625
-Hartree energ DENC = -2672.12492635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88118016
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01993377
eigenvalues EBANDS = -733.92608588
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.63134405 eV
energy without entropy = -95.65127783 energy(sigma->0) = -95.63798865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.4573183E+01 (-0.4563535E+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 = 877.79373625
-Hartree energ DENC = -2672.12492635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88118016
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02516352
eigenvalues EBANDS = -738.50449837
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20452680 eV
energy without entropy = -100.22969032 energy(sigma->0) = -100.21291464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9145848E-01 (-0.9140480E-01)
number of electron 50.0000088 magnetization
augmentation part 2.6736692 magnetization
Broyden mixing:
rms(total) = 0.22214E+01 rms(broyden)= 0.22203E+01
rms(prec ) = 0.27319E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.79373625
-Hartree energ DENC = -2672.12492635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88118016
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02475432
eigenvalues EBANDS = -738.59554764
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29598528 eV
energy without entropy = -100.32073960 energy(sigma->0) = -100.30423672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8622254E+01 (-0.3117167E+01)
number of electron 50.0000074 magnetization
augmentation part 2.1102728 magnetization
Broyden mixing:
rms(total) = 0.11680E+01 rms(broyden)= 0.11676E+01
rms(prec ) = 0.13011E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1665
1.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.79373625
-Hartree energ DENC = -2775.13374839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.64237281
PAW double counting = 3103.17134055 -3041.58656636
entropy T*S EENTRO = 0.01753760
eigenvalues EBANDS = -632.21355465
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67373100 eV
energy without entropy = -91.69126860 energy(sigma->0) = -91.67957687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8119262E+00 (-0.1829433E+00)
number of electron 50.0000072 magnetization
augmentation part 2.0235953 magnetization
Broyden mixing:
rms(total) = 0.48385E+00 rms(broyden)= 0.48378E+00
rms(prec ) = 0.59021E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2616
1.1388 1.3844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.79373625
-Hartree energ DENC = -2801.25818034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72568090
PAW double counting = 4723.90707300 -4662.43309816
entropy T*S EENTRO = 0.01643363
eigenvalues EBANDS = -607.24860129
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86180482 eV
energy without entropy = -90.87823845 energy(sigma->0) = -90.86728269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3812135E+00 (-0.5552560E-01)
number of electron 50.0000073 magnetization
augmentation part 2.0464844 magnetization
Broyden mixing:
rms(total) = 0.16833E+00 rms(broyden)= 0.16832E+00
rms(prec ) = 0.22905E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
2.2069 1.1007 1.1007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.79373625
-Hartree energ DENC = -2816.27628965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96456026
PAW double counting = 5436.83584911 -5375.36465403
entropy T*S EENTRO = 0.01584984
eigenvalues EBANDS = -593.08479427
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48059128 eV
energy without entropy = -90.49644112 energy(sigma->0) = -90.48587456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8600246E-01 (-0.1377122E-01)
number of electron 50.0000073 magnetization
augmentation part 2.0499135 magnetization
Broyden mixing:
rms(total) = 0.42921E-01 rms(broyden)= 0.42898E-01
rms(prec ) = 0.85313E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5160
2.3676 1.1083 1.1083 1.4797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.79373625
-Hartree energ DENC = -2832.37295090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99967184
PAW double counting = 5746.34129930 -5684.92575348
entropy T*S EENTRO = 0.01564087
eigenvalues EBANDS = -577.88138390
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39458882 eV
energy without entropy = -90.41022968 energy(sigma->0) = -90.39980244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.5692505E-02 (-0.4592147E-02)
number of electron 50.0000072 magnetization
augmentation part 2.0389511 magnetization
Broyden mixing:
rms(total) = 0.31681E-01 rms(broyden)= 0.31668E-01
rms(prec ) = 0.54018E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5423
2.2841 2.2841 0.9095 1.1169 1.1169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.79373625
-Hartree energ DENC = -2841.09159714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36416038
PAW double counting = 5779.93358844 -5718.53251049
entropy T*S EENTRO = 0.01542612
eigenvalues EBANDS = -569.50685108
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38889631 eV
energy without entropy = -90.40432244 energy(sigma->0) = -90.39403835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3807198E-02 (-0.6883217E-03)
number of electron 50.0000072 magnetization
augmentation part 2.0410764 magnetization
Broyden mixing:
rms(total) = 0.14420E-01 rms(broyden)= 0.14419E-01
rms(prec ) = 0.32745E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5479
2.6875 1.9442 1.0489 1.1458 1.2306 1.2306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.79373625
-Hartree energ DENC = -2842.21631626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32134214
PAW double counting = 5728.90362368 -5667.47034119
entropy T*S EENTRO = 0.01530865
eigenvalues EBANDS = -568.37520797
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39270351 eV
energy without entropy = -90.40801216 energy(sigma->0) = -90.39780639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3452250E-02 (-0.6698572E-03)
number of electron 50.0000072 magnetization
augmentation part 2.0453141 magnetization
Broyden mixing:
rms(total) = 0.12403E-01 rms(broyden)= 0.12393E-01
rms(prec ) = 0.22736E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5247
2.6965 2.5531 0.9509 1.1315 1.1315 1.1048 1.1048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.79373625
-Hartree energ DENC = -2844.61080694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39111203
PAW double counting = 5726.56045351 -5665.11421332
entropy T*S EENTRO = 0.01522586
eigenvalues EBANDS = -566.06681435
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39615576 eV
energy without entropy = -90.41138162 energy(sigma->0) = -90.40123105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.2819948E-02 (-0.1190746E-03)
number of electron 50.0000072 magnetization
augmentation part 2.0447410 magnetization
Broyden mixing:
rms(total) = 0.78307E-02 rms(broyden)= 0.78301E-02
rms(prec ) = 0.14791E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6693
3.4429 2.5060 2.0735 0.9295 1.0901 1.0901 1.1109 1.1109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.79373625
-Hartree energ DENC = -2845.47106565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37425219
PAW double counting = 5706.52930793 -5645.07924227
entropy T*S EENTRO = 0.01522641
eigenvalues EBANDS = -565.19634175
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39897571 eV
energy without entropy = -90.41420212 energy(sigma->0) = -90.40405118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2956490E-02 (-0.1657061E-03)
number of electron 50.0000072 magnetization
augmentation part 2.0429284 magnetization
Broyden mixing:
rms(total) = 0.61883E-02 rms(broyden)= 0.61844E-02
rms(prec ) = 0.96081E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7260
4.3950 2.5361 2.3247 1.1466 1.1466 1.0768 0.9010 1.0034 1.0034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.79373625
-Hartree energ DENC = -2846.95194984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41188218
PAW double counting = 5718.87624761 -5657.42765714
entropy T*S EENTRO = 0.01518936
eigenvalues EBANDS = -563.75453182
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40193220 eV
energy without entropy = -90.41712156 energy(sigma->0) = -90.40699532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2180532E-02 (-0.4627510E-04)
number of electron 50.0000072 magnetization
augmentation part 2.0419857 magnetization
Broyden mixing:
rms(total) = 0.43991E-02 rms(broyden)= 0.43976E-02
rms(prec ) = 0.64293E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7445
5.0532 2.6555 2.3219 1.0595 1.0595 1.3158 1.0834 1.0834 0.9064 0.9064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.79373625
-Hartree energ DENC = -2847.43531058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42321667
PAW double counting = 5722.40713302 -5660.96124317
entropy T*S EENTRO = 0.01515573
eigenvalues EBANDS = -563.28195184
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40411273 eV
energy without entropy = -90.41926846 energy(sigma->0) = -90.40916464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1111651E-02 (-0.6118914E-04)
number of electron 50.0000072 magnetization
augmentation part 2.0436205 magnetization
Broyden mixing:
rms(total) = 0.34606E-02 rms(broyden)= 0.34571E-02
rms(prec ) = 0.48843E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8168
5.6182 2.8983 2.6375 1.6504 0.9826 0.9826 1.1312 1.1312 1.0455 1.0455
0.8619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.79373625
-Hartree energ DENC = -2847.39546058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41256794
PAW double counting = 5717.91625667 -5656.46664535
entropy T*S EENTRO = 0.01514572
eigenvalues EBANDS = -563.31597623
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40522438 eV
energy without entropy = -90.42037010 energy(sigma->0) = -90.41027296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 734
total energy-change (2. order) :-0.9397893E-03 (-0.1819762E-04)
number of electron 50.0000072 magnetization
augmentation part 2.0438280 magnetization
Broyden mixing:
rms(total) = 0.22212E-02 rms(broyden)= 0.22206E-02
rms(prec ) = 0.28680E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8000
6.2269 2.9636 2.5087 1.9597 0.9711 0.9711 1.1241 1.1241 0.9786 0.9786
0.9449 0.8485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.79373625
-Hartree energ DENC = -2847.46944191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41148045
PAW double counting = 5719.15741746 -5657.70787828
entropy T*S EENTRO = 0.01515398
eigenvalues EBANDS = -563.24178332
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40616417 eV
energy without entropy = -90.42131815 energy(sigma->0) = -90.41121550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1653875E-03 (-0.4495305E-05)
number of electron 50.0000072 magnetization
augmentation part 2.0438021 magnetization
Broyden mixing:
rms(total) = 0.15086E-02 rms(broyden)= 0.15082E-02
rms(prec ) = 0.19948E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8692
6.5843 3.3483 2.4589 2.2862 1.4439 0.9723 0.9723 1.1358 1.1358 1.0865
1.0865 0.8943 0.8943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.79373625
-Hartree energ DENC = -2847.41924119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40811500
PAW double counting = 5718.51125307 -5657.06125244
entropy T*S EENTRO = 0.01515339
eigenvalues EBANDS = -563.28924485
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40632956 eV
energy without entropy = -90.42148295 energy(sigma->0) = -90.41138069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 627
total energy-change (2. order) :-0.2610386E-03 (-0.5347866E-05)
number of electron 50.0000072 magnetization
augmentation part 2.0433830 magnetization
Broyden mixing:
rms(total) = 0.36292E-03 rms(broyden)= 0.36144E-03
rms(prec ) = 0.57857E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9101
7.2825 3.9275 2.6413 2.3034 1.5898 0.9609 0.9609 1.1124 1.1124 1.0797
1.0797 0.9628 0.8641 0.8641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.79373625
-Hartree energ DENC = -2847.43319147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40898236
PAW double counting = 5720.37083623 -5658.92124815
entropy T*S EENTRO = 0.01515047
eigenvalues EBANDS = -563.27600748
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40659060 eV
energy without entropy = -90.42174107 energy(sigma->0) = -90.41164076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5958626E-04 (-0.5303017E-06)
number of electron 50.0000072 magnetization
augmentation part 2.0433429 magnetization
Broyden mixing:
rms(total) = 0.41339E-03 rms(broyden)= 0.41328E-03
rms(prec ) = 0.54730E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9126
7.4676 4.0774 2.6535 2.2831 1.9015 0.9797 0.9797 1.1311 1.1311 1.1625
1.1625 0.9841 0.9841 0.9351 0.8566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.79373625
-Hartree energ DENC = -2847.42412163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40869558
PAW double counting = 5720.49787119 -5659.04838738
entropy T*S EENTRO = 0.01515004
eigenvalues EBANDS = -563.28474543
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40665019 eV
energy without entropy = -90.42180022 energy(sigma->0) = -90.41170020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.4373943E-04 (-0.4669906E-06)
number of electron 50.0000072 magnetization
augmentation part 2.0433140 magnetization
Broyden mixing:
rms(total) = 0.31509E-03 rms(broyden)= 0.31503E-03
rms(prec ) = 0.39472E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9913
7.7639 4.7562 2.7482 2.7482 2.0142 1.5989 0.9753 0.9753 1.1623 1.1623
1.1431 1.1431 0.9445 0.9445 0.8900 0.8900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.79373625
-Hartree energ DENC = -2847.42204243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40893576
PAW double counting = 5720.26751125 -5658.81819352
entropy T*S EENTRO = 0.01515032
eigenvalues EBANDS = -563.28694275
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40669393 eV
energy without entropy = -90.42184425 energy(sigma->0) = -90.41174403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.2149161E-04 (-0.4095764E-06)
number of electron 50.0000072 magnetization
augmentation part 2.0433644 magnetization
Broyden mixing:
rms(total) = 0.23089E-03 rms(broyden)= 0.23080E-03
rms(prec ) = 0.28739E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9416
7.7979 4.7943 2.8061 2.8061 2.1122 1.7253 0.9800 0.9800 1.1405 1.1405
1.1000 1.1000 0.9590 0.9590 0.9132 0.8464 0.8464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.79373625
-Hartree energ DENC = -2847.40776417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40822089
PAW double counting = 5719.62775007 -5658.17834478
entropy T*S EENTRO = 0.01514968
eigenvalues EBANDS = -563.30061455
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40671542 eV
energy without entropy = -90.42186510 energy(sigma->0) = -90.41176531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2269617E-05 (-0.1260781E-06)
number of electron 50.0000072 magnetization
augmentation part 2.0433644 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.79373625
-Hartree energ DENC = -2847.40749212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40817698
PAW double counting = 5719.50525042 -5658.05581743
entropy T*S EENTRO = 0.01514866
eigenvalues EBANDS = -563.30087164
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40671769 eV
energy without entropy = -90.42186634 energy(sigma->0) = -90.41176724
--------------------------------------------------------------------------------------------------------
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 -79.6386 2 -79.7002 3 -79.6895 4 -79.6383 5 -93.1171
6 -93.0855 7 -93.0204 8 -92.7988 9 -39.6515 10 -39.6337
11 -39.6293 12 -39.6181 13 -39.6491 14 -39.6592 15 -39.7145
16 -39.7167 17 -39.8217 18 -44.0329
E-fermi : -5.7738 XC(G=0): -2.6513 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2198 2.00000
2 -24.0149 2.00000
3 -23.6786 2.00000
4 -23.3331 2.00000
5 -14.0652 2.00000
6 -13.4665 2.00000
7 -12.6102 2.00000
8 -11.5837 2.00000
9 -10.5440 2.00000
10 -9.7919 2.00000
11 -9.4430 2.00000
12 -9.3232 2.00000
13 -8.9848 2.00000
14 -8.6031 2.00000
15 -8.4704 2.00000
16 -8.2054 2.00000
17 -7.8706 2.00000
18 -7.6728 2.00000
19 -7.1010 2.00000
20 -6.9276 2.00000
21 -6.7221 2.00000
22 -6.5289 2.00000
23 -6.3424 2.00044
24 -6.1984 2.01054
25 -5.9385 1.99154
26 0.0172 0.00000
27 0.0289 0.00000
28 0.5655 0.00000
29 0.6469 0.00000
30 0.7135 0.00000
31 1.1463 0.00000
32 1.3803 0.00000
33 1.5216 0.00000
34 1.6255 0.00000
35 1.7133 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2203 2.00000
2 -24.0155 2.00000
3 -23.6790 2.00000
4 -23.3336 2.00000
5 -14.0655 2.00000
6 -13.4667 2.00000
7 -12.6107 2.00000
8 -11.5841 2.00000
9 -10.5435 2.00000
10 -9.7918 2.00000
11 -9.4450 2.00000
12 -9.3240 2.00000
13 -8.9848 2.00000
14 -8.6036 2.00000
15 -8.4702 2.00000
16 -8.2054 2.00000
17 -7.8717 2.00000
18 -7.6733 2.00000
19 -7.1036 2.00000
20 -6.9291 2.00000
21 -6.7229 2.00000
22 -6.5298 2.00000
23 -6.3444 2.00042
24 -6.1944 2.01131
25 -5.9423 2.00017
26 0.0389 0.00000
27 0.1533 0.00000
28 0.5612 0.00000
29 0.6734 0.00000
30 0.7615 0.00000
31 0.9478 0.00000
32 1.2867 0.00000
33 1.4508 0.00000
34 1.6683 0.00000
35 1.6933 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2203 2.00000
2 -24.0155 2.00000
3 -23.6789 2.00000
4 -23.3336 2.00000
5 -14.0650 2.00000
6 -13.4665 2.00000
7 -12.6123 2.00000
8 -11.5844 2.00000
9 -10.5413 2.00000
10 -9.7919 2.00000
11 -9.4430 2.00000
12 -9.3263 2.00000
13 -8.9844 2.00000
14 -8.6025 2.00000
15 -8.4747 2.00000
16 -8.2072 2.00000
17 -7.8737 2.00000
18 -7.6727 2.00000
19 -7.0999 2.00000
20 -6.9292 2.00000
21 -6.7193 2.00000
22 -6.5340 2.00000
23 -6.3404 2.00046
24 -6.1987 2.01048
25 -5.9326 1.97700
26 0.0046 0.00000
27 0.0645 0.00000
28 0.5065 0.00000
29 0.6651 0.00000
30 0.9461 0.00000
31 0.9930 0.00000
32 1.1249 0.00000
33 1.5143 0.00000
34 1.5777 0.00000
35 1.7013 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2203 2.00000
2 -24.0154 2.00000
3 -23.6790 2.00000
4 -23.3335 2.00000
5 -14.0656 2.00000
6 -13.4665 2.00000
7 -12.6106 2.00000
8 -11.5844 2.00000
9 -10.5438 2.00000
10 -9.7926 2.00000
11 -9.4446 2.00000
12 -9.3234 2.00000
13 -8.9845 2.00000
14 -8.6026 2.00000
15 -8.4708 2.00000
16 -8.2065 2.00000
17 -7.8716 2.00000
18 -7.6736 2.00000
19 -7.1029 2.00000
20 -6.9261 2.00000
21 -6.7223 2.00000
22 -6.5303 2.00000
23 -6.3443 2.00042
24 -6.1991 2.01040
25 -5.9396 1.99422
26 0.0435 0.00000
27 0.1535 0.00000
28 0.4764 0.00000
29 0.7025 0.00000
30 0.7590 0.00000
31 1.0227 0.00000
32 1.2441 0.00000
33 1.4226 0.00000
34 1.6038 0.00000
35 1.7258 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2203 2.00000
2 -24.0154 2.00000
3 -23.6790 2.00000
4 -23.3335 2.00000
5 -14.0649 2.00000
6 -13.4664 2.00000
7 -12.6124 2.00000
8 -11.5841 2.00000
9 -10.5406 2.00000
10 -9.7914 2.00000
11 -9.4446 2.00000
12 -9.3266 2.00000
13 -8.9839 2.00000
14 -8.6023 2.00000
15 -8.4742 2.00000
16 -8.2065 2.00000
17 -7.8742 2.00000
18 -7.6725 2.00000
19 -7.1019 2.00000
20 -6.9300 2.00000
21 -6.7193 2.00000
22 -6.5342 2.00000
23 -6.3418 2.00044
24 -6.1938 2.01143
25 -5.9358 1.98503
26 0.0285 0.00000
27 0.1452 0.00000
28 0.5908 0.00000
29 0.7004 0.00000
30 0.8385 0.00000
31 1.0340 0.00000
32 1.2021 0.00000
33 1.3085 0.00000
34 1.5463 0.00000
35 1.5797 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2202 2.00000
2 -24.0154 2.00000
3 -23.6790 2.00000
4 -23.3337 2.00000
5 -14.0650 2.00000
6 -13.4662 2.00000
7 -12.6125 2.00000
8 -11.5845 2.00000
9 -10.5408 2.00000
10 -9.7923 2.00000
11 -9.4441 2.00000
12 -9.3261 2.00000
13 -8.9835 2.00000
14 -8.6014 2.00000
15 -8.4748 2.00000
16 -8.2076 2.00000
17 -7.8741 2.00000
18 -7.6730 2.00000
19 -7.1009 2.00000
20 -6.9271 2.00000
21 -6.7187 2.00000
22 -6.5348 2.00000
23 -6.3416 2.00045
24 -6.1986 2.01050
25 -5.9325 1.97660
26 0.0753 0.00000
27 0.1151 0.00000
28 0.4922 0.00000
29 0.7023 0.00000
30 0.8262 0.00000
31 1.0282 0.00000
32 1.1661 0.00000
33 1.3830 0.00000
34 1.5042 0.00000
35 1.7315 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2202 2.00000
2 -24.0154 2.00000
3 -23.6789 2.00000
4 -23.3336 2.00000
5 -14.0655 2.00000
6 -13.4665 2.00000
7 -12.6108 2.00000
8 -11.5843 2.00000
9 -10.5430 2.00000
10 -9.7921 2.00000
11 -9.4460 2.00000
12 -9.3238 2.00000
13 -8.9839 2.00000
14 -8.6024 2.00000
15 -8.4703 2.00000
16 -8.2059 2.00000
17 -7.8722 2.00000
18 -7.6735 2.00000
19 -7.1048 2.00000
20 -6.9269 2.00000
21 -6.7220 2.00000
22 -6.5307 2.00000
23 -6.3457 2.00040
24 -6.1942 2.01135
25 -5.9425 2.00065
26 0.0529 0.00000
27 0.2510 0.00000
28 0.6073 0.00000
29 0.6659 0.00000
30 0.8336 0.00000
31 0.9719 0.00000
32 1.1945 0.00000
33 1.3045 0.00000
34 1.4499 0.00000
35 1.5974 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2199 2.00000
2 -24.0150 2.00000
3 -23.6786 2.00000
4 -23.3332 2.00000
5 -14.0648 2.00000
6 -13.4661 2.00000
7 -12.6123 2.00000
8 -11.5840 2.00000
9 -10.5398 2.00000
10 -9.7915 2.00000
11 -9.4454 2.00000
12 -9.3262 2.00000
13 -8.9826 2.00000
14 -8.6008 2.00000
15 -8.4737 2.00000
16 -8.2067 2.00000
17 -7.8743 2.00000
18 -7.6722 2.00000
19 -7.1024 2.00000
20 -6.9272 2.00000
21 -6.7180 2.00000
22 -6.5347 2.00000
23 -6.3424 2.00044
24 -6.1931 2.01156
25 -5.9353 1.98377
26 0.0822 0.00000
27 0.1952 0.00000
28 0.5835 0.00000
29 0.6332 0.00000
30 0.9364 0.00000
31 1.1085 0.00000
32 1.1765 0.00000
33 1.3139 0.00000
34 1.5055 0.00000
35 1.5873 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
13.670 -16.750 -0.047 -0.022 0.005 0.059 0.028 -0.006
-16.750 20.552 0.060 0.028 -0.006 -0.075 -0.035 0.008
-0.047 0.060 -10.241 0.010 -0.036 12.649 -0.014 0.048
-0.022 0.028 0.010 -10.241 0.059 -0.014 12.649 -0.079
0.005 -0.006 -0.036 0.059 -10.336 0.048 -0.079 12.776
0.059 -0.075 12.649 -0.014 0.048 -15.543 0.018 -0.065
0.028 -0.035 -0.014 12.649 -0.079 0.018 -15.542 0.107
-0.006 0.008 0.048 -0.079 12.776 -0.065 0.107 -15.713
total augmentation occupancy for first ion, spin component: 1
3.006 0.570 0.163 0.075 -0.016 0.066 0.030 -0.006
0.570 0.140 0.152 0.071 -0.015 0.030 0.014 -0.003
0.163 0.152 2.270 -0.020 0.070 0.282 -0.014 0.049
0.075 0.071 -0.020 2.285 -0.118 -0.014 0.284 -0.082
-0.016 -0.015 0.070 -0.118 2.457 0.049 -0.082 0.412
0.066 0.030 0.282 -0.014 0.049 0.039 -0.004 0.014
0.030 0.014 -0.014 0.284 -0.082 -0.004 0.041 -0.023
-0.006 -0.003 0.049 -0.082 0.412 0.014 -0.023 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -0.57496 1002.46203 -124.09542 -58.72041 -27.08376 -579.15288
Hartree 735.77515 1416.00097 695.64485 -60.41269 -13.71869 -424.30480
E(xc) -204.20283 -203.45871 -204.47475 0.08266 -0.00804 -0.28327
Local -1313.19071 -2968.97880 -1168.67585 127.87271 39.54752 993.01574
n-local 17.17245 16.35439 15.70500 0.35872 -0.48929 -0.12594
augment 7.10004 6.34694 8.32750 -0.65672 0.14072 0.35836
Kinetic 747.56006 720.61002 767.11194 -8.31619 1.61343 10.24335
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8277394 -3.1300852 -2.9236698 0.2080834 0.0018975 -0.2494462
in kB -4.5305399 -5.0149515 -4.6842375 0.3333865 0.0030401 -0.3996571
external PRESSURE = -4.7432430 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
-----------------------------------------------------------------------------------------------
-.319E+02 0.187E+03 0.634E+02 0.338E+02 -.206E+03 -.723E+02 -.188E+01 0.192E+02 0.896E+01 0.234E-04 -.450E-03 0.161E-03
-.596E+02 -.437E+02 0.134E+03 0.548E+02 0.395E+02 -.148E+03 0.484E+01 0.418E+01 0.140E+02 0.408E-03 0.215E-03 -.118E-04
0.128E+02 0.469E+02 -.126E+03 0.142E+01 -.473E+02 0.134E+03 -.143E+02 0.482E+00 -.736E+01 -.306E-03 -.342E-03 0.187E-03
0.110E+03 -.152E+03 0.252E+02 -.142E+03 0.153E+03 -.452E+02 0.318E+02 -.865E+00 0.201E+02 -.383E-03 0.739E-03 0.184E-03
0.118E+03 0.132E+03 -.188E+01 -.121E+03 -.134E+03 0.153E+01 0.264E+01 0.205E+01 0.311E+00 -.413E-03 -.672E-03 -.346E-04
-.163E+03 0.637E+02 0.180E+02 0.166E+03 -.647E+02 -.176E+02 -.358E+01 0.896E+00 -.485E+00 0.474E-03 -.326E-03 0.138E-03
0.792E+02 -.254E+02 -.147E+03 -.807E+02 0.269E+02 0.150E+03 0.156E+01 -.135E+01 -.318E+01 -.342E-03 0.816E-03 0.143E-03
-.206E+02 -.144E+03 0.446E+02 0.200E+02 0.148E+03 -.448E+02 0.690E+00 -.339E+01 0.178E+00 -.525E-04 0.653E-03 0.149E-04
0.121E+02 0.426E+02 -.251E+02 -.123E+02 -.451E+02 0.269E+02 0.189E+00 0.263E+01 -.175E+01 -.531E-04 -.896E-04 0.259E-04
0.443E+02 0.123E+02 0.284E+02 -.467E+02 -.121E+02 -.303E+02 0.242E+01 -.231E+00 0.200E+01 -.507E-04 -.620E-04 0.354E-04
-.338E+02 0.269E+02 0.331E+02 0.354E+02 -.285E+02 -.354E+02 -.157E+01 0.162E+01 0.229E+01 0.535E-04 -.743E-04 -.193E-04
-.420E+02 0.146E+01 -.317E+02 0.438E+02 -.959E+00 0.342E+02 -.178E+01 -.499E+00 -.254E+01 0.759E-04 -.315E-04 0.497E-04
0.479E+02 0.309E+01 -.207E+02 -.510E+02 -.361E+01 0.212E+02 0.312E+01 0.479E+00 -.494E+00 -.506E-04 0.166E-04 0.307E-04
-.129E+02 -.120E+02 -.467E+02 0.145E+02 0.126E+02 0.494E+02 -.162E+01 -.609E+00 -.264E+01 0.287E-05 0.575E-04 0.758E-04
0.300E+02 -.233E+02 0.232E+02 -.331E+02 0.240E+02 -.239E+02 0.305E+01 -.676E+00 0.594E+00 0.260E-04 0.845E-04 0.276E-05
-.244E+02 -.266E+02 0.291E+02 0.263E+02 0.280E+02 -.312E+02 -.186E+01 -.136E+01 0.211E+01 -.191E-04 0.728E-04 -.325E-05
-.217E+02 -.291E+02 -.243E+02 0.225E+02 0.302E+02 0.270E+02 -.777E+00 -.106E+01 -.270E+01 -.182E-04 0.829E-04 0.781E-06
-.613E+02 -.746E+02 -.510E+01 0.682E+02 0.800E+02 0.495E+01 -.661E+01 -.535E+01 0.174E+00 -.287E-03 -.108E-03 0.302E-04
-----------------------------------------------------------------------------------------------
-.163E+02 -.161E+02 -.296E+02 -.426E-13 0.711E-13 0.355E-13 0.163E+02 0.161E+02 0.296E+02 -.913E-03 0.582E-03 0.101E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67704 2.40380 4.72360 0.033072 0.047474 0.000299
5.51592 4.75215 3.68353 -0.006238 0.013316 -0.028372
3.33524 3.79683 6.58239 -0.068407 0.068603 0.058960
2.70069 6.44179 6.19514 -0.302452 -0.252292 0.076040
3.28386 2.49000 5.59111 -0.010351 -0.055823 -0.033025
5.98406 3.31372 4.30926 -0.023331 -0.040113 0.000935
2.64955 5.14890 7.22788 0.029184 0.071511 -0.091945
5.29760 6.37997 3.74298 0.066531 0.026152 -0.003491
3.19302 1.25252 6.41487 -0.004651 0.035468 -0.006121
2.13235 2.60214 4.64990 0.020656 0.004920 0.022779
6.71168 2.56508 3.25514 0.017593 -0.014336 -0.002049
6.82844 3.55435 5.51448 -0.005626 0.001474 -0.001875
1.20140 4.91199 7.45851 0.010607 -0.041580 0.017759
3.41253 5.44268 8.47135 -0.019978 0.006806 0.030306
3.87557 6.70393 3.45703 -0.027291 0.006966 -0.038338
6.18269 7.02971 2.73586 0.016261 0.006603 -0.008947
5.65500 6.90540 5.10232 -0.020022 -0.009610 -0.007346
3.46424 7.03020 6.19521 0.294443 0.124461 0.014432
-----------------------------------------------------------------------------------
total drift: -0.008070 -0.003635 0.016201
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4067176863 eV
energy without entropy= -90.4218663414 energy(sigma->0) = -90.41176724
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.970 0.005 4.213
2 1.232 2.981 0.005 4.217
3 1.235 2.976 0.004 4.215
4 1.244 2.950 0.010 4.205
5 0.671 0.956 0.306 1.934
6 0.671 0.957 0.308 1.937
7 0.673 0.959 0.298 1.930
8 0.687 0.979 0.206 1.872
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.155 0.006 0.000 0.162
--------------------------------------------------
tot 9.17 15.74 1.14 26.06
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 162.820
User time (sec): 161.912
System time (sec): 0.908
Elapsed time (sec): 163.000
Maximum memory used (kb): 891828.
Average memory used (kb): N/A
Minor page faults: 169449
Major page faults: 0
Voluntary context switches: 3412