iterations/neb0_image04_iter172_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 04:30:41
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 0.466 0.250 0.488- 6 1.64 5 1.64
2 0.540 0.498 0.413- 6 1.63 8 1.64
3 0.297 0.351 0.678- 5 1.64 7 1.64
4 0.294 0.591 0.569- 18 0.97 7 1.65
5 0.326 0.230 0.572- 9 1.48 10 1.49 3 1.64 1 1.64
6 0.591 0.347 0.443- 11 1.49 12 1.49 2 1.63 1 1.64
7 0.257 0.508 0.706- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.558 0.661 0.398- 15 1.48 17 1.48 16 1.48 2 1.64
9 0.338 0.105 0.651- 5 1.48
10 0.215 0.220 0.472- 5 1.49
11 0.648 0.292 0.317- 6 1.49
12 0.691 0.345 0.553- 6 1.49
13 0.111 0.518 0.738- 7 1.49
14 0.342 0.555 0.820- 7 1.49
15 0.430 0.733 0.417- 8 1.48
16 0.609 0.691 0.262- 8 1.48
17 0.652 0.711 0.501- 8 1.48
18 0.245 0.666 0.533- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.466103220 0.250186880 0.488411560
0.539581100 0.498420560 0.412921970
0.297453210 0.351069460 0.678236940
0.294327730 0.590932750 0.568574200
0.325704850 0.229723400 0.571598570
0.590545960 0.346792040 0.442720630
0.256934250 0.507932280 0.706176220
0.557861040 0.661160240 0.398183780
0.338448180 0.105257400 0.651303790
0.215133930 0.219707040 0.472204330
0.647762490 0.291902050 0.316635050
0.691153300 0.344876490 0.553219320
0.111416500 0.518401400 0.738052580
0.341751670 0.554659340 0.819501500
0.430482560 0.733116720 0.417063420
0.608668290 0.690944550 0.262262810
0.652074750 0.711335000 0.500543640
0.244682990 0.666100270 0.533447750
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)
0.46610322 0.25018688 0.48841156
0.53958110 0.49842056 0.41292197
0.29745321 0.35106946 0.67823694
0.29432773 0.59093275 0.56857420
0.32570485 0.22972340 0.57159857
0.59054596 0.34679204 0.44272063
0.25693425 0.50793228 0.70617622
0.55786104 0.66116024 0.39818378
0.33844818 0.10525740 0.65130379
0.21513393 0.21970704 0.47220433
0.64776249 0.29190205 0.31663505
0.69115330 0.34487649 0.55321932
0.11141650 0.51840140 0.73805258
0.34175167 0.55465934 0.81950150
0.43048256 0.73311672 0.41706342
0.60866829 0.69094455 0.26226281
0.65207475 0.71133500 0.50054364
0.24468299 0.66610027 0.53344775
position of ions in cartesian coordinates (Angst):
4.66103220 2.50186880 4.88411560
5.39581100 4.98420560 4.12921970
2.97453210 3.51069460 6.78236940
2.94327730 5.90932750 5.68574200
3.25704850 2.29723400 5.71598570
5.90545960 3.46792040 4.42720630
2.56934250 5.07932280 7.06176220
5.57861040 6.61160240 3.98183780
3.38448180 1.05257400 6.51303790
2.15133930 2.19707040 4.72204330
6.47762490 2.91902050 3.16635050
6.91153300 3.44876490 5.53219320
1.11416500 5.18401400 7.38052580
3.41751670 5.54659340 8.19501500
4.30482560 7.33116720 4.17063420
6.08668290 6.90944550 2.62262810
6.52074750 7.11335000 5.00543640
2.44682990 6.66100270 5.33447750
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 4059 (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 : 640
total energy-change (2. order) : 0.3638286E+03 (-0.1435807E+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 = 949.88443579
-Hartree energ DENC = -2742.87576832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95199489
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00131071
eigenvalues EBANDS = -275.85819541
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.82859564 eV
energy without entropy = 363.82728494 energy(sigma->0) = 363.82815874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3626491E+03 (-0.3498223E+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 = 949.88443579
-Hartree energ DENC = -2742.87576832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95199489
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00316842
eigenvalues EBANDS = -638.50919011
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.17945865 eV
energy without entropy = 1.17629023 energy(sigma->0) = 1.17840251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.9719286E+02 (-0.9689074E+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 = 949.88443579
-Hartree energ DENC = -2742.87576832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95199489
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02232307
eigenvalues EBANDS = -735.72120236
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.01339894 eV
energy without entropy = -96.03572201 energy(sigma->0) = -96.02083996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4244617E+01 (-0.4234395E+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 = 949.88443579
-Hartree energ DENC = -2742.87576832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95199489
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02670395
eigenvalues EBANDS = -739.97019990
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25801560 eV
energy without entropy = -100.28471955 energy(sigma->0) = -100.26691692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8002378E-01 (-0.7998837E-01)
number of electron 50.0000125 magnetization
augmentation part 2.6850053 magnetization
Broyden mixing:
rms(total) = 0.22356E+01 rms(broyden)= 0.22346E+01
rms(prec ) = 0.27495E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 949.88443579
-Hartree energ DENC = -2742.87576832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95199489
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02649572
eigenvalues EBANDS = -740.05001545
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33803938 eV
energy without entropy = -100.36453511 energy(sigma->0) = -100.34687129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 687
total energy-change (2. order) : 0.8710641E+01 (-0.3096146E+01)
number of electron 50.0000105 magnetization
augmentation part 2.1217927 magnetization
Broyden mixing:
rms(total) = 0.11666E+01 rms(broyden)= 0.11663E+01
rms(prec ) = 0.13045E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1740
1.1740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 949.88443579
-Hartree energ DENC = -2847.11868446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.70051278
PAW double counting = 3117.73862539 -3056.17951744
entropy T*S EENTRO = 0.02562851
eigenvalues EBANDS = -632.31355022
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.62739846 eV
energy without entropy = -91.65302697 energy(sigma->0) = -91.63594130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8710626E+00 (-0.1774023E+00)
number of electron 50.0000103 magnetization
augmentation part 2.0375379 magnetization
Broyden mixing:
rms(total) = 0.48343E+00 rms(broyden)= 0.48337E+00
rms(prec ) = 0.59381E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2748
1.1295 1.4201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 949.88443579
-Hartree energ DENC = -2874.28179767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.81988852
PAW double counting = 4749.84629690 -4688.41426636
entropy T*S EENTRO = 0.02619846
eigenvalues EBANDS = -606.27224272
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75633588 eV
energy without entropy = -90.78253434 energy(sigma->0) = -90.76506870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4110618E+00 (-0.5730728E-01)
number of electron 50.0000103 magnetization
augmentation part 2.0584237 magnetization
Broyden mixing:
rms(total) = 0.16455E+00 rms(broyden)= 0.16453E+00
rms(prec ) = 0.23133E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4575
2.1731 1.0996 1.0996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 949.88443579
-Hartree energ DENC = -2890.62044819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.11661455
PAW double counting = 5494.94059465 -5433.52489276
entropy T*S EENTRO = 0.02467405
eigenvalues EBANDS = -590.80140340
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34527410 eV
energy without entropy = -90.36994815 energy(sigma->0) = -90.35349878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9367561E-01 (-0.1267235E-01)
number of electron 50.0000103 magnetization
augmentation part 2.0624898 magnetization
Broyden mixing:
rms(total) = 0.47182E-01 rms(broyden)= 0.47144E-01
rms(prec ) = 0.96228E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3904
2.2821 1.1499 1.1499 0.9799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 949.88443579
-Hartree energ DENC = -2906.46315471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.09663240
PAW double counting = 5787.76177228 -5726.39884606
entropy T*S EENTRO = 0.02642726
eigenvalues EBANDS = -575.79401665
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25159849 eV
energy without entropy = -90.27802575 energy(sigma->0) = -90.26040758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9535619E-02 (-0.3308108E-02)
number of electron 50.0000102 magnetization
augmentation part 2.0551908 magnetization
Broyden mixing:
rms(total) = 0.33374E-01 rms(broyden)= 0.33362E-01
rms(prec ) = 0.67470E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3906
2.2030 1.7168 1.0767 1.0767 0.8797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 949.88443579
-Hartree energ DENC = -2912.73452196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36785043
PAW double counting = 5819.64146803 -5758.29064712
entropy T*S EENTRO = 0.02583410
eigenvalues EBANDS = -569.77163334
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24206287 eV
energy without entropy = -90.26789697 energy(sigma->0) = -90.25067424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2340434E-02 (-0.9679054E-03)
number of electron 50.0000102 magnetization
augmentation part 2.0549021 magnetization
Broyden mixing:
rms(total) = 0.21225E-01 rms(broyden)= 0.21191E-01
rms(prec ) = 0.47354E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4350
2.3801 2.3801 1.0490 1.0490 0.8761 0.8761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 949.88443579
-Hartree energ DENC = -2916.47388575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44466604
PAW double counting = 5792.36909732 -5730.99395641
entropy T*S EENTRO = 0.02463023
eigenvalues EBANDS = -566.13454173
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24440331 eV
energy without entropy = -90.26903354 energy(sigma->0) = -90.25261338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.1877973E-02 (-0.3081407E-03)
number of electron 50.0000102 magnetization
augmentation part 2.0541150 magnetization
Broyden mixing:
rms(total) = 0.11414E-01 rms(broyden)= 0.11385E-01
rms(prec ) = 0.27700E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4630
2.6183 2.6183 1.1820 1.1820 0.9854 0.8276 0.8276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 949.88443579
-Hartree energ DENC = -2919.71495592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53780765
PAW double counting = 5784.58576844 -5723.20086205
entropy T*S EENTRO = 0.02585649
eigenvalues EBANDS = -562.99948289
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24628128 eV
energy without entropy = -90.27213778 energy(sigma->0) = -90.25490011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 593
total energy-change (2. order) :-0.4296770E-02 (-0.2716858E-03)
number of electron 50.0000102 magnetization
augmentation part 2.0563946 magnetization
Broyden mixing:
rms(total) = 0.96017E-02 rms(broyden)= 0.95991E-02
rms(prec ) = 0.18404E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5271
3.0826 2.4644 1.8156 1.1423 1.1423 0.9545 0.8077 0.8077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 949.88443579
-Hartree energ DENC = -2921.12233599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53041917
PAW double counting = 5762.60781901 -5701.20384297
entropy T*S EENTRO = 0.02540274
eigenvalues EBANDS = -561.60762699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25057805 eV
energy without entropy = -90.27598079 energy(sigma->0) = -90.25904563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3781725E-02 (-0.1055685E-03)
number of electron 50.0000102 magnetization
augmentation part 2.0552681 magnetization
Broyden mixing:
rms(total) = 0.35653E-02 rms(broyden)= 0.35633E-02
rms(prec ) = 0.91364E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7115
4.6972 2.6472 2.1565 1.1387 1.1387 1.0858 0.9533 0.7932 0.7932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 949.88443579
-Hartree energ DENC = -2922.75749043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57103707
PAW double counting = 5767.99251708 -5706.59086458
entropy T*S EENTRO = 0.02552854
eigenvalues EBANDS = -560.01467445
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25435978 eV
energy without entropy = -90.27988832 energy(sigma->0) = -90.26286929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2677973E-02 (-0.5075197E-04)
number of electron 50.0000102 magnetization
augmentation part 2.0546185 magnetization
Broyden mixing:
rms(total) = 0.34391E-02 rms(broyden)= 0.34378E-02
rms(prec ) = 0.61601E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7026
4.9134 2.6387 2.3506 1.1727 1.1727 1.1168 1.1168 0.9498 0.7971 0.7971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 949.88443579
-Hartree energ DENC = -2923.30046701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56724957
PAW double counting = 5764.49675616 -5703.09474644
entropy T*S EENTRO = 0.02548173
eigenvalues EBANDS = -559.47089875
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25703775 eV
energy without entropy = -90.28251948 energy(sigma->0) = -90.26553166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.2215137E-02 (-0.4075185E-04)
number of electron 50.0000102 magnetization
augmentation part 2.0552025 magnetization
Broyden mixing:
rms(total) = 0.28052E-02 rms(broyden)= 0.28027E-02
rms(prec ) = 0.44326E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7743
5.8325 2.7637 2.4163 1.7838 1.1255 1.1255 0.8025 0.8025 0.9850 0.9850
0.8948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 949.88443579
-Hartree energ DENC = -2923.42685767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56432494
PAW double counting = 5765.37629457 -5703.97413306
entropy T*S EENTRO = 0.02561338
eigenvalues EBANDS = -559.34408204
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25925289 eV
energy without entropy = -90.28486627 energy(sigma->0) = -90.26779068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.8666630E-03 (-0.1227884E-04)
number of electron 50.0000102 magnetization
augmentation part 2.0553156 magnetization
Broyden mixing:
rms(total) = 0.25604E-02 rms(broyden)= 0.25600E-02
rms(prec ) = 0.35125E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7895
6.2406 2.9951 2.4313 2.1363 1.1409 1.1409 0.9697 0.9157 0.8029 0.8029
0.9486 0.9486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 949.88443579
-Hartree energ DENC = -2923.36988482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55680449
PAW double counting = 5763.92971771 -5702.52784770
entropy T*S EENTRO = 0.02554476
eigenvalues EBANDS = -559.39404098
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26011955 eV
energy without entropy = -90.28566431 energy(sigma->0) = -90.26863447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.4142242E-03 (-0.1137764E-04)
number of electron 50.0000102 magnetization
augmentation part 2.0552472 magnetization
Broyden mixing:
rms(total) = 0.79963E-03 rms(broyden)= 0.79747E-03
rms(prec ) = 0.12597E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8555
6.8801 3.5191 2.5289 2.0985 1.3444 1.0184 1.0184 1.1288 1.1288 0.9264
0.9264 0.8015 0.8015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 949.88443579
-Hartree energ DENC = -2923.38044249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55575301
PAW double counting = 5765.06660768 -5703.66475718
entropy T*S EENTRO = 0.02552773
eigenvalues EBANDS = -559.38280951
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26053377 eV
energy without entropy = -90.28606151 energy(sigma->0) = -90.26904302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.2402632E-03 (-0.2959848E-05)
number of electron 50.0000102 magnetization
augmentation part 2.0550604 magnetization
Broyden mixing:
rms(total) = 0.52546E-03 rms(broyden)= 0.52509E-03
rms(prec ) = 0.76953E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8785
7.1426 3.8993 2.4760 2.4760 1.6399 1.1298 1.1298 0.9425 0.9425 1.0039
1.0039 0.9119 0.8006 0.8006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 949.88443579
-Hartree energ DENC = -2923.38598424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55647543
PAW double counting = 5766.18294068 -5704.78121500
entropy T*S EENTRO = 0.02552476
eigenvalues EBANDS = -559.37810266
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26077404 eV
energy without entropy = -90.28629880 energy(sigma->0) = -90.26928229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 463
total energy-change (2. order) :-0.1222519E-03 (-0.1022088E-05)
number of electron 50.0000102 magnetization
augmentation part 2.0549972 magnetization
Broyden mixing:
rms(total) = 0.51581E-03 rms(broyden)= 0.51569E-03
rms(prec ) = 0.68252E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9716
7.6419 4.5355 2.6760 2.5717 1.7292 1.7292 1.0086 1.0086 1.1295 1.1295
0.8018 0.8018 0.9383 0.9383 0.9343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 949.88443579
-Hartree energ DENC = -2923.37667773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55614294
PAW double counting = 5765.90519024 -5704.50327830
entropy T*S EENTRO = 0.02551332
eigenvalues EBANDS = -559.38737374
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26089629 eV
energy without entropy = -90.28640960 energy(sigma->0) = -90.26940073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 460
total energy-change (2. order) :-0.6366527E-04 (-0.9425510E-06)
number of electron 50.0000102 magnetization
augmentation part 2.0549975 magnetization
Broyden mixing:
rms(total) = 0.24467E-03 rms(broyden)= 0.24464E-03
rms(prec ) = 0.32637E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9611
7.6821 4.8210 2.7223 2.7223 2.0819 1.6838 0.9854 0.9854 0.8016 0.8016
1.1157 1.1157 1.0023 1.0023 0.9268 0.9268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 949.88443579
-Hartree energ DENC = -2923.36514344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55579763
PAW double counting = 5765.21228313 -5703.81018833
entropy T*S EENTRO = 0.02551981
eigenvalues EBANDS = -559.39881573
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26095995 eV
energy without entropy = -90.28647976 energy(sigma->0) = -90.26946656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1146404E-04 (-0.4065261E-06)
number of electron 50.0000102 magnetization
augmentation part 2.0550367 magnetization
Broyden mixing:
rms(total) = 0.16512E-03 rms(broyden)= 0.16481E-03
rms(prec ) = 0.21214E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8881
7.6962 4.8565 2.8076 2.6508 2.0201 1.4790 0.9929 0.9929 0.8008 0.8008
1.1006 1.1006 1.0141 1.0141 0.9125 0.9292 0.9292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 949.88443579
-Hartree energ DENC = -2923.36389157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55576473
PAW double counting = 5764.97321954 -5703.57108488
entropy T*S EENTRO = 0.02552009
eigenvalues EBANDS = -559.40008631
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26097142 eV
energy without entropy = -90.28649151 energy(sigma->0) = -90.26947811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1773368E-05 (-0.7411523E-07)
number of electron 50.0000102 magnetization
augmentation part 2.0550367 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 949.88443579
-Hartree energ DENC = -2923.36860677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55599743
PAW double counting = 5765.12416228 -5703.72210868
entropy T*S EENTRO = 0.02552003
eigenvalues EBANDS = -559.39552447
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26097319 eV
energy without entropy = -90.28649322 energy(sigma->0) = -90.26947987
--------------------------------------------------------------------------------------------------------
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 -79.6388 2 -79.6242 3 -79.5546 4 -79.5437 5 -93.0640
6 -93.0632 7 -92.9215 8 -92.5999 9 -39.6113 10 -39.6146
11 -39.5898 12 -39.6052 13 -39.4767 14 -39.3758 15 -39.6334
16 -39.5976 17 -39.6323 18 -43.9982
E-fermi : -5.6879 XC(G=0): -2.6506 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1586 2.00000
2 -23.9167 2.00000
3 -23.5921 2.00000
4 -23.2600 2.00000
5 -14.0841 2.00000
6 -13.4247 2.00000
7 -12.6084 2.00000
8 -11.5179 2.00000
9 -10.4502 2.00000
10 -9.8396 2.00000
11 -9.3351 2.00000
12 -9.2491 2.00000
13 -8.8409 2.00000
14 -8.7315 2.00000
15 -8.3540 2.00000
16 -8.0688 2.00000
17 -7.8232 2.00000
18 -7.2452 2.00000
19 -7.1702 2.00000
20 -7.0033 2.00000
21 -6.7046 2.00000
22 -6.3854 2.00001
23 -6.1933 2.00205
24 -5.8953 2.05713
25 -5.8334 1.93836
26 -0.0495 0.00000
27 0.2163 0.00000
28 0.5182 0.00000
29 0.6523 0.00000
30 0.9465 0.00000
31 1.1847 0.00000
32 1.4042 0.00000
33 1.5241 0.00000
34 1.6085 0.00000
35 1.7946 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1592 2.00000
2 -23.9171 2.00000
3 -23.5925 2.00000
4 -23.2606 2.00000
5 -14.0843 2.00000
6 -13.4250 2.00000
7 -12.6087 2.00000
8 -11.5187 2.00000
9 -10.4492 2.00000
10 -9.8401 2.00000
11 -9.3384 2.00000
12 -9.2489 2.00000
13 -8.8406 2.00000
14 -8.7308 2.00000
15 -8.3544 2.00000
16 -8.0698 2.00000
17 -7.8240 2.00000
18 -7.2452 2.00000
19 -7.1709 2.00000
20 -7.0053 2.00000
21 -6.7053 2.00000
22 -6.3874 2.00001
23 -6.1941 2.00201
24 -5.8922 2.05445
25 -5.8386 1.95439
26 0.1329 0.00000
27 0.2794 0.00000
28 0.5019 0.00000
29 0.5876 0.00000
30 0.8700 0.00000
31 1.0250 0.00000
32 1.3248 0.00000
33 1.4155 0.00000
34 1.6267 0.00000
35 1.7169 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1590 2.00000
2 -23.9170 2.00000
3 -23.5925 2.00000
4 -23.2607 2.00000
5 -14.0838 2.00000
6 -13.4250 2.00000
7 -12.6103 2.00000
8 -11.5186 2.00000
9 -10.4456 2.00000
10 -9.8426 2.00000
11 -9.3375 2.00000
12 -9.2527 2.00000
13 -8.8406 2.00000
14 -8.7263 2.00000
15 -8.3557 2.00000
16 -8.0711 2.00000
17 -7.8272 2.00000
18 -7.2436 2.00000
19 -7.1709 2.00000
20 -7.0047 2.00000
21 -6.7047 2.00000
22 -6.3820 2.00001
23 -6.1972 2.00188
24 -5.8967 2.05825
25 -5.8304 1.92855
26 0.0150 0.00000
27 0.2739 0.00000
28 0.4847 0.00000
29 0.6932 0.00000
30 0.9255 0.00000
31 1.0554 0.00000
32 1.1639 0.00000
33 1.5739 0.00000
34 1.6902 0.00000
35 1.7726 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1592 2.00000
2 -23.9171 2.00000
3 -23.5925 2.00000
4 -23.2606 2.00000
5 -14.0843 2.00000
6 -13.4250 2.00000
7 -12.6088 2.00000
8 -11.5186 2.00000
9 -10.4502 2.00000
10 -9.8402 2.00000
11 -9.3354 2.00000
12 -9.2499 2.00000
13 -8.8410 2.00000
14 -8.7318 2.00000
15 -8.3539 2.00000
16 -8.0706 2.00000
17 -7.8235 2.00000
18 -7.2456 2.00000
19 -7.1711 2.00000
20 -7.0043 2.00000
21 -6.7053 2.00000
22 -6.3856 2.00001
23 -6.1944 2.00200
24 -5.8958 2.05749
25 -5.8347 1.94248
26 0.0085 0.00000
27 0.2389 0.00000
28 0.5586 0.00000
29 0.7015 0.00000
30 0.7457 0.00000
31 1.2600 0.00000
32 1.3301 0.00000
33 1.4616 0.00000
34 1.5901 0.00000
35 1.7006 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1589 2.00000
2 -23.9171 2.00000
3 -23.5924 2.00000
4 -23.2607 2.00000
5 -14.0838 2.00000
6 -13.4250 2.00000
7 -12.6103 2.00000
8 -11.5187 2.00000
9 -10.4442 2.00000
10 -9.8427 2.00000
11 -9.3403 2.00000
12 -9.2520 2.00000
13 -8.8399 2.00000
14 -8.7249 2.00000
15 -8.3556 2.00000
16 -8.0715 2.00000
17 -7.8275 2.00000
18 -7.2429 2.00000
19 -7.1709 2.00000
20 -7.0060 2.00000
21 -6.7047 2.00000
22 -6.3834 2.00001
23 -6.1972 2.00187
24 -5.8930 2.05514
25 -5.8345 1.94189
26 0.1908 0.00000
27 0.3240 0.00000
28 0.5359 0.00000
29 0.5993 0.00000
30 0.8225 0.00000
31 1.0542 0.00000
32 1.2004 0.00000
33 1.3830 0.00000
34 1.4524 0.00000
35 1.7286 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1590 2.00000
2 -23.9171 2.00000
3 -23.5924 2.00000
4 -23.2608 2.00000
5 -14.0838 2.00000
6 -13.4249 2.00000
7 -12.6103 2.00000
8 -11.5186 2.00000
9 -10.4452 2.00000
10 -9.8427 2.00000
11 -9.3374 2.00000
12 -9.2531 2.00000
13 -8.8403 2.00000
14 -8.7261 2.00000
15 -8.3550 2.00000
16 -8.0723 2.00000
17 -7.8271 2.00000
18 -7.2433 2.00000
19 -7.1707 2.00000
20 -7.0048 2.00000
21 -6.7045 2.00000
22 -6.3815 2.00001
23 -6.1978 2.00185
24 -5.8965 2.05806
25 -5.8312 1.93104
26 0.0342 0.00000
27 0.3021 0.00000
28 0.5516 0.00000
29 0.7007 0.00000
30 0.8888 0.00000
31 1.0052 0.00000
32 1.3208 0.00000
33 1.4575 0.00000
34 1.5365 0.00000
35 1.6443 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1591 2.00000
2 -23.9172 2.00000
3 -23.5923 2.00000
4 -23.2606 2.00000
5 -14.0843 2.00000
6 -13.4250 2.00000
7 -12.6088 2.00000
8 -11.5188 2.00000
9 -10.4488 2.00000
10 -9.8403 2.00000
11 -9.3383 2.00000
12 -9.2493 2.00000
13 -8.8403 2.00000
14 -8.7304 2.00000
15 -8.3539 2.00000
16 -8.0710 2.00000
17 -7.8238 2.00000
18 -7.2446 2.00000
19 -7.1710 2.00000
20 -7.0056 2.00000
21 -6.7050 2.00000
22 -6.3869 2.00001
23 -6.1944 2.00200
24 -5.8919 2.05419
25 -5.8391 1.95600
26 0.1261 0.00000
27 0.3181 0.00000
28 0.5606 0.00000
29 0.7021 0.00000
30 0.8924 0.00000
31 0.9910 0.00000
32 1.2411 0.00000
33 1.3678 0.00000
34 1.5172 0.00000
35 1.6367 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1586 2.00000
2 -23.9167 2.00000
3 -23.5920 2.00000
4 -23.2603 2.00000
5 -14.0836 2.00000
6 -13.4247 2.00000
7 -12.6101 2.00000
8 -11.5184 2.00000
9 -10.4437 2.00000
10 -9.8426 2.00000
11 -9.3400 2.00000
12 -9.2521 2.00000
13 -8.8392 2.00000
14 -8.7245 2.00000
15 -8.3547 2.00000
16 -8.0723 2.00000
17 -7.8269 2.00000
18 -7.2419 2.00000
19 -7.1700 2.00000
20 -7.0055 2.00000
21 -6.7037 2.00000
22 -6.3824 2.00001
23 -6.1974 2.00187
24 -5.8922 2.05445
25 -5.8347 1.94250
26 0.1750 0.00000
27 0.3498 0.00000
28 0.5874 0.00000
29 0.6313 0.00000
30 0.8969 0.00000
31 1.1114 0.00000
32 1.2003 0.00000
33 1.3505 0.00000
34 1.4730 0.00000
35 1.6202 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
13.673 -16.753 -0.037 -0.017 0.007 0.046 0.022 -0.009
-16.753 20.556 0.047 0.022 -0.009 -0.059 -0.028 0.011
-0.037 0.047 -10.245 0.020 -0.050 12.655 -0.027 0.067
-0.017 0.022 0.020 -10.239 0.060 -0.027 12.647 -0.080
0.007 -0.009 -0.050 0.060 -10.329 0.067 -0.080 12.766
0.046 -0.059 12.655 -0.027 0.067 -15.550 0.036 -0.090
0.022 -0.028 -0.027 12.647 -0.080 0.036 -15.539 0.107
-0.009 0.011 0.067 -0.080 12.766 -0.090 0.107 -15.699
total augmentation occupancy for first ion, spin component: 1
3.013 0.575 0.128 0.060 -0.023 0.052 0.025 -0.010
0.575 0.139 0.120 0.056 -0.023 0.023 0.011 -0.004
0.128 0.120 2.283 -0.043 0.102 0.290 -0.028 0.069
0.060 0.056 -0.043 2.280 -0.117 -0.028 0.283 -0.082
-0.023 -0.023 0.102 -0.117 2.454 0.069 -0.082 0.405
0.052 0.023 0.290 -0.028 0.069 0.041 -0.008 0.020
0.025 0.011 -0.028 0.283 -0.082 -0.008 0.041 -0.023
-0.010 -0.004 0.069 -0.082 0.405 0.020 -0.023 0.075
------------------------ 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 120.94959 1077.30200 -248.36926 -32.51248 -154.27271 -631.45302
Hartree 876.88344 1476.49351 569.99520 -15.07526 -89.23631 -462.32320
E(xc) -204.45536 -203.53800 -204.59151 -0.07880 -0.23068 -0.35454
Local -1585.72655 -3098.90051 -913.95053 39.03563 232.49330 1084.25903
n-local 15.46111 15.77139 16.86329 -0.77862 -0.16286 0.57626
augment 7.92247 6.25554 7.94650 0.66217 0.60151 0.20343
Kinetic 759.20720 716.41287 761.79285 8.79785 10.62147 8.72322
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2250378 -2.6701398 -2.7804046 0.0504953 -0.1862993 -0.3688215
in kB -3.5649051 -4.2780375 -4.4547012 0.0809024 -0.2984845 -0.5909174
external PRESSURE = -4.0992146 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
-----------------------------------------------------------------------------------------------
-.490E+02 0.173E+03 0.629E+02 0.519E+02 -.189E+03 -.700E+02 -.296E+01 0.152E+02 0.714E+01 0.119E-03 -.111E-02 -.256E-03
-.513E+02 -.528E+02 0.979E+02 0.371E+02 0.512E+02 -.101E+03 0.141E+02 0.168E+01 0.326E+01 0.408E-04 0.192E-03 -.290E-04
0.676E+02 0.817E+02 -.165E+03 -.649E+02 -.885E+02 0.180E+03 -.269E+01 0.676E+01 -.158E+02 -.283E-03 0.138E-03 0.306E-03
0.528E+02 -.130E+03 0.399E+02 -.240E+02 0.114E+03 -.526E+02 -.289E+02 0.156E+02 0.126E+02 0.469E-04 0.188E-03 0.356E-03
0.945E+02 0.149E+03 0.356E+01 -.969E+02 -.152E+03 -.371E+01 0.240E+01 0.295E+01 0.170E+00 0.280E-03 -.310E-03 -.250E-03
-.162E+03 0.656E+02 0.398E+02 0.166E+03 -.663E+02 -.402E+02 -.364E+01 0.568E+00 0.449E+00 -.785E-04 -.739E-03 0.793E-04
0.868E+02 -.699E+02 -.152E+03 -.883E+02 0.721E+02 0.154E+03 0.143E+01 -.213E+01 -.225E+01 -.116E-03 0.183E-03 0.145E-03
-.532E+02 -.144E+03 0.493E+02 0.541E+02 0.149E+03 -.497E+02 -.868E+00 -.434E+01 0.457E+00 -.101E-04 0.597E-03 -.204E-05
0.440E+01 0.445E+02 -.251E+02 -.412E+01 -.473E+02 0.268E+02 -.284E+00 0.267E+01 -.174E+01 -.864E-05 -.121E-03 0.634E-05
0.415E+02 0.192E+02 0.299E+02 -.438E+02 -.194E+02 -.320E+02 0.232E+01 0.214E+00 0.211E+01 -.541E-04 -.633E-04 -.435E-04
-.294E+02 0.220E+02 0.408E+02 0.306E+02 -.232E+02 -.434E+02 -.121E+01 0.115E+01 0.269E+01 0.574E-04 -.132E-03 -.541E-04
-.440E+02 0.776E+01 -.278E+02 0.461E+02 -.774E+01 0.300E+02 -.209E+01 0.687E-01 -.231E+01 0.958E-04 -.668E-04 0.412E-04
0.464E+02 -.901E+01 -.222E+02 -.494E+02 0.921E+01 0.229E+02 0.304E+01 -.204E+00 -.674E+00 -.124E-04 -.648E-05 0.167E-04
-.147E+02 -.202E+02 -.460E+02 0.164E+02 0.212E+02 0.483E+02 -.181E+01 -.987E+00 -.240E+01 -.172E-04 0.354E-04 0.767E-05
0.179E+02 -.367E+02 0.114E+02 -.208E+02 0.383E+02 -.111E+02 0.272E+01 -.155E+01 -.454E+00 -.314E-05 0.132E-03 0.228E-04
-.180E+02 -.199E+02 0.389E+02 0.192E+02 0.205E+02 -.420E+02 -.106E+01 -.640E+00 0.290E+01 0.102E-04 0.106E-03 -.248E-04
-.318E+02 -.264E+02 -.202E+02 0.340E+02 0.275E+02 0.226E+02 -.199E+01 -.109E+01 -.220E+01 -.314E-04 0.929E-04 -.347E-05
0.585E+02 -.841E+02 0.364E+02 -.628E+02 0.906E+02 -.395E+02 0.414E+01 -.654E+01 0.325E+01 0.130E-04 0.655E-04 0.349E-04
-----------------------------------------------------------------------------------------------
0.173E+02 -.293E+02 -.725E+01 0.142E-13 -.114E-12 0.142E-13 -.173E+02 0.293E+02 0.725E+01 0.487E-04 -.821E-03 0.353E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66103 2.50187 4.88412 -0.078658 0.068908 0.005712
5.39581 4.98421 4.12922 -0.017022 0.095530 -0.015586
2.97453 3.51069 6.78237 -0.001096 -0.046076 -0.030862
2.94328 5.90933 5.68574 0.000167 -0.015271 0.023641
3.25705 2.29723 5.71599 0.076964 0.088398 0.019225
5.90546 3.46792 4.42721 0.056942 -0.210209 0.014811
2.56934 5.07932 7.06176 -0.029016 0.002609 0.017807
5.57861 6.61160 3.98184 -0.018788 -0.049526 0.006224
3.38448 1.05257 6.51304 0.001192 -0.072259 0.007904
2.15134 2.19707 4.72204 -0.019233 0.032163 0.009613
6.47762 2.91902 3.16635 -0.018524 -0.062426 0.035038
6.91153 3.44876 5.53219 -0.001631 0.093415 -0.043964
1.11416 5.18401 7.38053 0.039084 -0.001829 -0.009989
3.41752 5.54659 8.19502 -0.063864 -0.029894 -0.043346
4.30483 7.33117 4.17063 -0.176204 0.069197 -0.114067
6.08668 6.90945 2.62263 0.136704 0.031284 -0.178717
6.52075 7.11335 5.00544 0.233036 0.048077 0.149363
2.44683 6.66100 5.33448 -0.120054 -0.042090 0.147193
-----------------------------------------------------------------------------------
total drift: 0.017714 -0.007930 0.003882
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2609731905 eV
energy without entropy= -90.2864932224 energy(sigma->0) = -90.26947987
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.976 0.005 4.215
2 1.231 2.985 0.005 4.220
3 1.234 2.978 0.005 4.217
4 1.240 2.962 0.010 4.212
5 0.670 0.954 0.308 1.932
6 0.669 0.960 0.315 1.943
7 0.672 0.958 0.301 1.931
8 0.688 0.988 0.209 1.884
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.154 0.001 0.000 0.154
16 0.152 0.001 0.000 0.153
17 0.153 0.001 0.000 0.153
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.16 15.77 1.16 26.09
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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): 158.097
User time (sec): 157.245
System time (sec): 0.852
Elapsed time (sec): 158.310
Maximum memory used (kb): 883700.
Average memory used (kb): N/A
Minor page faults: 164650
Major page faults: 0
Voluntary context switches: 4328