iterations/neb0_image06_iter89_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 00:37:40
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.470 0.223 0.490- 5 1.64 6 1.65
2 0.546 0.471 0.408- 6 1.62 8 1.63
3 0.325 0.353 0.680- 7 1.65 5 1.65
4 0.364 0.584 0.545- 7 1.65 8 1.70
5 0.331 0.224 0.578- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.595 0.321 0.445- 11 1.48 12 1.49 2 1.62 1 1.65
7 0.295 0.515 0.678- 14 1.49 13 1.50 3 1.65 4 1.65
8 0.498 0.621 0.448- 17 1.49 16 1.52 2 1.63 4 1.70
9 0.327 0.101 0.663- 5 1.49
10 0.215 0.231 0.484- 5 1.49
11 0.654 0.269 0.320- 6 1.48
12 0.690 0.330 0.558- 6 1.49
13 0.148 0.541 0.671- 7 1.50
14 0.354 0.571 0.803- 7 1.49
15 0.367 0.793 0.433-
16 0.505 0.679 0.308- 8 1.52
17 0.596 0.695 0.532- 8 1.49
18 0.330 0.750 0.487-
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)
0.469907570 0.223195100 0.490164520
0.545749580 0.470635380 0.408447230
0.325475700 0.353441550 0.679880280
0.363866410 0.584443980 0.545415980
0.331110860 0.223569650 0.578050430
0.594659780 0.321043550 0.444697150
0.295049300 0.515132250 0.678032020
0.498079970 0.621370890 0.447654060
0.327049930 0.100996340 0.662512280
0.215270100 0.230922410 0.484096230
0.654411040 0.269272030 0.319539000
0.689786780 0.329781480 0.558423920
0.147789040 0.540520520 0.670734670
0.353617250 0.571156920 0.803235380
0.366983710 0.793478600 0.433443460
0.505159360 0.678895390 0.307573760
0.596422640 0.694707780 0.532478590
0.329697070 0.749954160 0.486679050
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)
0.46990757 0.22319510 0.49016452
0.54574958 0.47063538 0.40844723
0.32547570 0.35344155 0.67988028
0.36386641 0.58444398 0.54541598
0.33111086 0.22356965 0.57805043
0.59465978 0.32104355 0.44469715
0.29504930 0.51513225 0.67803202
0.49807997 0.62137089 0.44765406
0.32704993 0.10099634 0.66251228
0.21527010 0.23092241 0.48409623
0.65441104 0.26927203 0.31953900
0.68978678 0.32978148 0.55842392
0.14778904 0.54052052 0.67073467
0.35361725 0.57115692 0.80323538
0.36698371 0.79347860 0.43344346
0.50515936 0.67889539 0.30757376
0.59642264 0.69470778 0.53247859
0.32969707 0.74995416 0.48667905
position of ions in cartesian coordinates (Angst):
4.69907570 2.23195100 4.90164520
5.45749580 4.70635380 4.08447230
3.25475700 3.53441550 6.79880280
3.63866410 5.84443980 5.45415980
3.31110860 2.23569650 5.78050430
5.94659780 3.21043550 4.44697150
2.95049300 5.15132250 6.78032020
4.98079970 6.21370890 4.47654060
3.27049930 1.00996340 6.62512280
2.15270100 2.30922410 4.84096230
6.54411040 2.69272030 3.19539000
6.89786780 3.29781480 5.58423920
1.47789040 5.40520520 6.70734670
3.53617250 5.71156920 8.03235380
3.66983710 7.93478600 4.33443460
5.05159360 6.78895390 3.07573760
5.96422640 6.94707780 5.32478590
3.29697070 7.49954160 4.86679050
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 4071 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3754715E+03 (-0.1430897E+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 = 1144.80758064
-Hartree energ DENC = -2935.00965657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.57597402
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00518948
eigenvalues EBANDS = -267.62198190
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.47154469 eV
energy without entropy = 375.47673418 energy(sigma->0) = 375.47327452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3718445E+03 (-0.3596513E+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 = 1144.80758064
-Hartree energ DENC = -2935.00965657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.57597402
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00763406
eigenvalues EBANDS = -639.47928597
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.62706416 eV
energy without entropy = 3.61943011 energy(sigma->0) = 3.62451948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9917721E+02 (-0.9885391E+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 = 1144.80758064
-Hartree energ DENC = -2935.00965657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.57597402
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01627481
eigenvalues EBANDS = -738.66513853
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.55014764 eV
energy without entropy = -95.56642245 energy(sigma->0) = -95.55557258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4626532E+01 (-0.4615545E+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 = 1144.80758064
-Hartree energ DENC = -2935.00965657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.57597402
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01990802
eigenvalues EBANDS = -743.29530406
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.17667996 eV
energy without entropy = -100.19658798 energy(sigma->0) = -100.18331597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9469733E-01 (-0.9465771E-01)
number of electron 49.9999983 magnetization
augmentation part 2.7032408 magnetization
Broyden mixing:
rms(total) = 0.22622E+01 rms(broyden)= 0.22613E+01
rms(prec ) = 0.27655E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.80758064
-Hartree energ DENC = -2935.00965657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.57597402
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01953133
eigenvalues EBANDS = -743.38962470
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27137729 eV
energy without entropy = -100.29090862 energy(sigma->0) = -100.27788773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 706
total energy-change (2. order) : 0.8632684E+01 (-0.3094058E+01)
number of electron 49.9999987 magnetization
augmentation part 2.1364971 magnetization
Broyden mixing:
rms(total) = 0.11799E+01 rms(broyden)= 0.11795E+01
rms(prec ) = 0.13108E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1880
1.1880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.80758064
-Hartree energ DENC = -3037.76585777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.29338244
PAW double counting = 3145.64549808 -3084.03006689
entropy T*S EENTRO = 0.02518072
eigenvalues EBANDS = -637.24956173
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.63869330 eV
energy without entropy = -91.66387403 energy(sigma->0) = -91.64708688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8267647E+00 (-0.1728423E+00)
number of electron 49.9999988 magnetization
augmentation part 2.0458383 magnetization
Broyden mixing:
rms(total) = 0.48074E+00 rms(broyden)= 0.48067E+00
rms(prec ) = 0.58578E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2673
1.1228 1.4119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.80758064
-Hartree energ DENC = -3064.86475780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.41211660
PAW double counting = 4840.99613151 -4779.50354667
entropy T*S EENTRO = 0.02555962
eigenvalues EBANDS = -611.32016367
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.81192858 eV
energy without entropy = -90.83748820 energy(sigma->0) = -90.82044845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3797390E+00 (-0.5183146E-01)
number of electron 49.9999987 magnetization
augmentation part 2.0658297 magnetization
Broyden mixing:
rms(total) = 0.16811E+00 rms(broyden)= 0.16810E+00
rms(prec ) = 0.23000E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4701
2.1924 1.1090 1.1090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.80758064
-Hartree energ DENC = -3080.65580990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.65022733
PAW double counting = 5577.72622990 -5516.23448734
entropy T*S EENTRO = 0.02298626
eigenvalues EBANDS = -596.38406763
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43218953 eV
energy without entropy = -90.45517579 energy(sigma->0) = -90.43985162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9262222E-01 (-0.1337747E-01)
number of electron 49.9999987 magnetization
augmentation part 2.0677977 magnetization
Broyden mixing:
rms(total) = 0.42219E-01 rms(broyden)= 0.42199E-01
rms(prec ) = 0.87003E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5498
2.3973 1.0917 1.0917 1.6185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.80758064
-Hartree energ DENC = -3097.27351635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66703082
PAW double counting = 5885.50304530 -5824.06345279
entropy T*S EENTRO = 0.02112487
eigenvalues EBANDS = -580.63653098
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33956731 eV
energy without entropy = -90.36069217 energy(sigma->0) = -90.34660893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9555758E-02 (-0.4156062E-02)
number of electron 49.9999987 magnetization
augmentation part 2.0584159 magnetization
Broyden mixing:
rms(total) = 0.29969E-01 rms(broyden)= 0.29958E-01
rms(prec ) = 0.54696E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6229
2.4366 2.4366 0.9477 1.1468 1.1468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.80758064
-Hartree energ DENC = -3106.66427560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03176148
PAW double counting = 5896.19599868 -5834.76752001
entropy T*S EENTRO = 0.02069418
eigenvalues EBANDS = -571.58940212
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33001155 eV
energy without entropy = -90.35070573 energy(sigma->0) = -90.33690961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.4496594E-02 (-0.1220992E-02)
number of electron 49.9999987 magnetization
augmentation part 2.0653582 magnetization
Broyden mixing:
rms(total) = 0.16165E-01 rms(broyden)= 0.16155E-01
rms(prec ) = 0.31715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5598
2.6259 2.2532 0.9776 1.1927 1.1546 1.1546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.80758064
-Hartree energ DENC = -3108.70465157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97292230
PAW double counting = 5812.37573263 -5750.90234763
entropy T*S EENTRO = 0.02124519
eigenvalues EBANDS = -569.54014089
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33450814 eV
energy without entropy = -90.35575333 energy(sigma->0) = -90.34158987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1761182E-02 (-0.2251207E-03)
number of electron 49.9999987 magnetization
augmentation part 2.0642988 magnetization
Broyden mixing:
rms(total) = 0.11605E-01 rms(broyden)= 0.11604E-01
rms(prec ) = 0.22822E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6916
3.1856 2.6821 0.9649 1.3542 1.3542 1.1499 1.1499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.80758064
-Hartree energ DENC = -3110.93168735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05452696
PAW double counting = 5831.62156422 -5770.15001053
entropy T*S EENTRO = 0.02085300
eigenvalues EBANDS = -567.39424746
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33626932 eV
energy without entropy = -90.35712233 energy(sigma->0) = -90.34322033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 654
total energy-change (2. order) :-0.4614930E-02 (-0.2871630E-03)
number of electron 49.9999987 magnetization
augmentation part 2.0628212 magnetization
Broyden mixing:
rms(total) = 0.72676E-02 rms(broyden)= 0.72624E-02
rms(prec ) = 0.12508E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6632
3.4937 2.4969 2.0400 0.9219 1.1064 1.1064 1.0700 1.0700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.80758064
-Hartree energ DENC = -3112.94044089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07212228
PAW double counting = 5828.05618179 -5766.57729661
entropy T*S EENTRO = 0.01998253
eigenvalues EBANDS = -565.41416519
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34088425 eV
energy without entropy = -90.36086679 energy(sigma->0) = -90.34754510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1729292E-02 (-0.4348038E-04)
number of electron 49.9999987 magnetization
augmentation part 2.0625848 magnetization
Broyden mixing:
rms(total) = 0.50559E-02 rms(broyden)= 0.50555E-02
rms(prec ) = 0.88222E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7447
4.2691 2.4647 2.4647 1.1664 1.1664 0.9806 0.9190 1.1358 1.1358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.80758064
-Hartree energ DENC = -3113.61713568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09216128
PAW double counting = 5836.23789935 -5774.75944729
entropy T*S EENTRO = 0.02009213
eigenvalues EBANDS = -564.75891517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34261355 eV
energy without entropy = -90.36270568 energy(sigma->0) = -90.34931092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2964092E-02 (-0.8154624E-04)
number of electron 49.9999987 magnetization
augmentation part 2.0618225 magnetization
Broyden mixing:
rms(total) = 0.36811E-02 rms(broyden)= 0.36775E-02
rms(prec ) = 0.56751E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8245
5.4189 2.6942 2.2983 1.5837 0.9678 0.9678 1.0824 1.0824 1.0748 1.0748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.80758064
-Hartree energ DENC = -3114.18651998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10114369
PAW double counting = 5838.54216926 -5777.06655974
entropy T*S EENTRO = 0.02032037
eigenvalues EBANDS = -564.19886308
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34557764 eV
energy without entropy = -90.36589801 energy(sigma->0) = -90.35235109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.1479673E-02 (-0.1852164E-04)
number of electron 49.9999987 magnetization
augmentation part 2.0624472 magnetization
Broyden mixing:
rms(total) = 0.25968E-02 rms(broyden)= 0.25963E-02
rms(prec ) = 0.38543E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8121
5.9165 2.7250 2.4245 1.6682 1.0644 1.0644 0.8895 1.0256 1.0256 1.0646
1.0646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.80758064
-Hartree energ DENC = -3114.16243664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09000064
PAW double counting = 5833.89307132 -5772.41665451
entropy T*S EENTRO = 0.02017977
eigenvalues EBANDS = -564.21394973
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34705731 eV
energy without entropy = -90.36723708 energy(sigma->0) = -90.35378390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.5927423E-03 (-0.1330666E-04)
number of electron 49.9999987 magnetization
augmentation part 2.0624489 magnetization
Broyden mixing:
rms(total) = 0.14382E-02 rms(broyden)= 0.14365E-02
rms(prec ) = 0.23447E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8409
6.2882 2.8144 2.0406 2.0406 1.2738 1.2738 1.1521 1.1521 0.9509 0.9509
1.0765 1.0765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.80758064
-Hartree energ DENC = -3114.18905178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08983123
PAW double counting = 5835.24884061 -5773.77281469
entropy T*S EENTRO = 0.01993861
eigenvalues EBANDS = -564.18712587
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34765005 eV
energy without entropy = -90.36758867 energy(sigma->0) = -90.35429626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.6977239E-03 (-0.1345117E-04)
number of electron 49.9999987 magnetization
augmentation part 2.0625590 magnetization
Broyden mixing:
rms(total) = 0.13635E-02 rms(broyden)= 0.13624E-02
rms(prec ) = 0.18973E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9297
7.2861 3.5460 2.6195 2.0979 1.0692 1.0692 1.3175 1.1212 1.1212 0.9368
0.9368 0.9824 0.9824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.80758064
-Hartree energ DENC = -3114.09403278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08389928
PAW double counting = 5833.70233837 -5772.22581914
entropy T*S EENTRO = 0.01985214
eigenvalues EBANDS = -564.27731750
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34834778 eV
energy without entropy = -90.36819992 energy(sigma->0) = -90.35496516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 493
total energy-change (2. order) :-0.1511275E-03 (-0.2006679E-05)
number of electron 49.9999987 magnetization
augmentation part 2.0626017 magnetization
Broyden mixing:
rms(total) = 0.10488E-02 rms(broyden)= 0.10487E-02
rms(prec ) = 0.13851E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9034
7.4072 3.7815 2.6406 2.1066 1.5875 1.1130 1.1130 1.1167 1.1167 0.9309
0.9406 0.9406 0.9261 0.9261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.80758064
-Hartree energ DENC = -3114.11177899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08422739
PAW double counting = 5834.32173634 -5772.84545935
entropy T*S EENTRO = 0.01982007
eigenvalues EBANDS = -564.25977620
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34849891 eV
energy without entropy = -90.36831897 energy(sigma->0) = -90.35510559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.8073629E-04 (-0.3414166E-05)
number of electron 49.9999987 magnetization
augmentation part 2.0625762 magnetization
Broyden mixing:
rms(total) = 0.49579E-03 rms(broyden)= 0.49453E-03
rms(prec ) = 0.69101E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9126
7.5587 4.1476 2.6018 2.3706 1.7088 0.9844 0.9844 1.0734 1.0734 1.1137
1.1137 1.0690 1.0690 0.9294 0.8917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.80758064
-Hartree energ DENC = -3114.10450159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08410072
PAW double counting = 5834.58259630 -5773.10636548
entropy T*S EENTRO = 0.01977392
eigenvalues EBANDS = -564.26691534
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34857964 eV
energy without entropy = -90.36835356 energy(sigma->0) = -90.35517095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) :-0.6219611E-04 (-0.7388867E-06)
number of electron 49.9999987 magnetization
augmentation part 2.0625384 magnetization
Broyden mixing:
rms(total) = 0.42231E-03 rms(broyden)= 0.42222E-03
rms(prec ) = 0.57177E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9516
7.8222 4.5102 2.6988 2.4238 2.0067 1.4999 1.1115 1.1115 1.1242 1.1242
1.0197 1.0197 0.9693 0.9693 0.9072 0.9072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.80758064
-Hartree energ DENC = -3114.09036314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08355701
PAW double counting = 5834.43847261 -5772.96218484
entropy T*S EENTRO = 0.01972374
eigenvalues EBANDS = -564.28057905
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34864184 eV
energy without entropy = -90.36836558 energy(sigma->0) = -90.35521642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.2977010E-04 (-0.3830963E-06)
number of electron 49.9999987 magnetization
augmentation part 2.0625150 magnetization
Broyden mixing:
rms(total) = 0.34619E-03 rms(broyden)= 0.34615E-03
rms(prec ) = 0.46646E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9512
7.9036 4.7764 2.8159 2.6143 2.1345 0.9442 0.9442 1.0985 1.0985 1.4985
1.1350 1.1350 1.1653 1.1653 0.9505 0.9505 0.8409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.80758064
-Hartree energ DENC = -3114.09565641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08404272
PAW double counting = 5834.57013251 -5773.09390839
entropy T*S EENTRO = 0.01969641
eigenvalues EBANDS = -564.27571028
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34867161 eV
energy without entropy = -90.36836802 energy(sigma->0) = -90.35523708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.6818466E-05 (-0.3894630E-06)
number of electron 49.9999987 magnetization
augmentation part 2.0625150 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.80758064
-Hartree energ DENC = -3114.09320889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08399714
PAW double counting = 5834.39944552 -5772.92320179
entropy T*S EENTRO = 0.01968192
eigenvalues EBANDS = -564.27812416
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34867843 eV
energy without entropy = -90.36836035 energy(sigma->0) = -90.35523907
--------------------------------------------------------------------------------------------------------
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 -79.6390 2 -79.5655 3 -79.6049 4 -79.5868 5 -93.0896
6 -92.9832 7 -93.1110 8 -93.4042 9 -39.6486 10 -39.5761
11 -39.6178 12 -39.5946 13 -39.6062 14 -39.6072 15 -40.7157
16 -39.7015 17 -39.7776 18 -41.1390
E-fermi : -5.6472 XC(G=0): -2.5672 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2682 2.00000
2 -23.7476 2.00000
3 -23.6639 2.00000
4 -23.1127 2.00000
5 -14.3302 2.00000
6 -13.0970 2.00000
7 -12.9820 2.00000
8 -11.2572 2.00000
9 -10.7205 2.00000
10 -9.9645 2.00000
11 -9.5459 2.00000
12 -9.2198 2.00000
13 -9.1280 2.00000
14 -8.8932 2.00000
15 -8.4628 2.00000
16 -8.3879 2.00000
17 -8.0312 2.00000
18 -7.4826 2.00000
19 -7.4434 2.00000
20 -7.0325 2.00000
21 -6.9347 2.00000
22 -6.4578 2.00000
23 -6.1486 2.00225
24 -6.0052 2.02967
25 -5.8040 1.97153
26 -0.0198 0.00000
27 0.2660 0.00000
28 0.4759 0.00000
29 0.6542 0.00000
30 0.8041 0.00000
31 1.3157 0.00000
32 1.3986 0.00000
33 1.4933 0.00000
34 1.5637 0.00000
35 1.6917 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2685 2.00000
2 -23.7482 2.00000
3 -23.6644 2.00000
4 -23.1132 2.00000
5 -14.3304 2.00000
6 -13.0974 2.00000
7 -12.9823 2.00000
8 -11.2578 2.00000
9 -10.7207 2.00000
10 -9.9640 2.00000
11 -9.5469 2.00000
12 -9.2205 2.00000
13 -9.1289 2.00000
14 -8.8930 2.00000
15 -8.4637 2.00000
16 -8.3881 2.00000
17 -8.0316 2.00000
18 -7.4835 2.00000
19 -7.4443 2.00000
20 -7.0335 2.00000
21 -6.9356 2.00000
22 -6.4585 2.00000
23 -6.1491 2.00222
24 -6.0047 2.02985
25 -5.8080 1.98192
26 0.1392 0.00000
27 0.2799 0.00000
28 0.4438 0.00000
29 0.6639 0.00000
30 0.7989 0.00000
31 0.9975 0.00000
32 1.3611 0.00000
33 1.4261 0.00000
34 1.5502 0.00000
35 1.7472 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2686 2.00000
2 -23.7482 2.00000
3 -23.6645 2.00000
4 -23.1131 2.00000
5 -14.3289 2.00000
6 -13.1019 2.00000
7 -12.9823 2.00000
8 -11.2485 2.00000
9 -10.7168 2.00000
10 -9.9766 2.00000
11 -9.5529 2.00000
12 -9.2307 2.00000
13 -9.1270 2.00000
14 -8.8935 2.00000
15 -8.4636 2.00000
16 -8.3578 2.00000
17 -8.0443 2.00000
18 -7.4731 2.00000
19 -7.4411 2.00000
20 -7.0378 2.00000
21 -6.9317 2.00000
22 -6.4646 2.00000
23 -6.1611 2.00169
24 -6.0134 2.02655
25 -5.7981 1.95485
26 0.0798 0.00000
27 0.3363 0.00000
28 0.5201 0.00000
29 0.5740 0.00000
30 0.9471 0.00000
31 1.2344 0.00000
32 1.2745 0.00000
33 1.4092 0.00000
34 1.6189 0.00000
35 1.6700 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2686 2.00000
2 -23.7482 2.00000
3 -23.6644 2.00000
4 -23.1131 2.00000
5 -14.3304 2.00000
6 -13.0973 2.00000
7 -12.9823 2.00000
8 -11.2577 2.00000
9 -10.7209 2.00000
10 -9.9649 2.00000
11 -9.5462 2.00000
12 -9.2202 2.00000
13 -9.1295 2.00000
14 -8.8934 2.00000
15 -8.4620 2.00000
16 -8.3883 2.00000
17 -8.0324 2.00000
18 -7.4834 2.00000
19 -7.4443 2.00000
20 -7.0338 2.00000
21 -6.9334 2.00000
22 -6.4587 2.00000
23 -6.1511 2.00212
24 -6.0057 2.02945
25 -5.8058 1.97646
26 0.1261 0.00000
27 0.2596 0.00000
28 0.5176 0.00000
29 0.6153 0.00000
30 0.8199 0.00000
31 0.8631 0.00000
32 1.3613 0.00000
33 1.5311 0.00000
34 1.6861 0.00000
35 1.7200 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2685 2.00000
2 -23.7482 2.00000
3 -23.6644 2.00000
4 -23.1131 2.00000
5 -14.3290 2.00000
6 -13.1020 2.00000
7 -12.9822 2.00000
8 -11.2485 2.00000
9 -10.7163 2.00000
10 -9.9758 2.00000
11 -9.5536 2.00000
12 -9.2310 2.00000
13 -9.1274 2.00000
14 -8.8929 2.00000
15 -8.4639 2.00000
16 -8.3575 2.00000
17 -8.0443 2.00000
18 -7.4730 2.00000
19 -7.4414 2.00000
20 -7.0379 2.00000
21 -6.9321 2.00000
22 -6.4640 2.00000
23 -6.1612 2.00169
24 -6.0119 2.02710
25 -5.8014 1.96427
26 0.2469 0.00000
27 0.3395 0.00000
28 0.5746 0.00000
29 0.6170 0.00000
30 0.8695 0.00000
31 0.9441 0.00000
32 1.3180 0.00000
33 1.4110 0.00000
34 1.4770 0.00000
35 1.6213 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2685 2.00000
2 -23.7482 2.00000
3 -23.6644 2.00000
4 -23.1131 2.00000
5 -14.3290 2.00000
6 -13.1019 2.00000
7 -12.9821 2.00000
8 -11.2486 2.00000
9 -10.7165 2.00000
10 -9.9767 2.00000
11 -9.5528 2.00000
12 -9.2307 2.00000
13 -9.1281 2.00000
14 -8.8934 2.00000
15 -8.4624 2.00000
16 -8.3578 2.00000
17 -8.0450 2.00000
18 -7.4730 2.00000
19 -7.4411 2.00000
20 -7.0379 2.00000
21 -6.9297 2.00000
22 -6.4645 2.00000
23 -6.1625 2.00164
24 -6.0132 2.02664
25 -5.7992 1.95817
26 0.2019 0.00000
27 0.3718 0.00000
28 0.4748 0.00000
29 0.6145 0.00000
30 0.9474 0.00000
31 0.9912 0.00000
32 1.2607 0.00000
33 1.4161 0.00000
34 1.5790 0.00000
35 1.6458 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2685 2.00000
2 -23.7480 2.00000
3 -23.6645 2.00000
4 -23.1133 2.00000
5 -14.3304 2.00000
6 -13.0974 2.00000
7 -12.9823 2.00000
8 -11.2578 2.00000
9 -10.7205 2.00000
10 -9.9640 2.00000
11 -9.5468 2.00000
12 -9.2204 2.00000
13 -9.1301 2.00000
14 -8.8929 2.00000
15 -8.4623 2.00000
16 -8.3880 2.00000
17 -8.0322 2.00000
18 -7.4835 2.00000
19 -7.4447 2.00000
20 -7.0339 2.00000
21 -6.9337 2.00000
22 -6.4585 2.00000
23 -6.1506 2.00215
24 -6.0044 2.02997
25 -5.8091 1.98473
26 0.1896 0.00000
27 0.2889 0.00000
28 0.5473 0.00000
29 0.6812 0.00000
30 0.8204 0.00000
31 0.9577 0.00000
32 1.2368 0.00000
33 1.4043 0.00000
34 1.4770 0.00000
35 1.6354 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2681 2.00000
2 -23.7478 2.00000
3 -23.6641 2.00000
4 -23.1127 2.00000
5 -14.3289 2.00000
6 -13.1017 2.00000
7 -12.9820 2.00000
8 -11.2481 2.00000
9 -10.7158 2.00000
10 -9.9755 2.00000
11 -9.5532 2.00000
12 -9.2306 2.00000
13 -9.1283 2.00000
14 -8.8923 2.00000
15 -8.4622 2.00000
16 -8.3572 2.00000
17 -8.0445 2.00000
18 -7.4725 2.00000
19 -7.4408 2.00000
20 -7.0376 2.00000
21 -6.9297 2.00000
22 -6.4636 2.00000
23 -6.1621 2.00165
24 -6.0111 2.02741
25 -5.8020 1.96601
26 0.3211 0.00000
27 0.3437 0.00000
28 0.5755 0.00000
29 0.6100 0.00000
30 0.9660 0.00000
31 1.0436 0.00000
32 1.2359 0.00000
33 1.2888 0.00000
34 1.5276 0.00000
35 1.5791 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
13.671 -16.750 -0.045 -0.020 0.008 0.057 0.026 -0.010
-16.750 20.553 0.058 0.026 -0.010 -0.073 -0.033 0.012
-0.045 0.058 -10.246 0.014 -0.040 12.655 -0.019 0.054
-0.020 0.026 0.014 -10.243 0.062 -0.019 12.652 -0.082
0.008 -0.010 -0.040 0.062 -10.329 0.054 -0.082 12.767
0.057 -0.073 12.655 -0.019 0.054 -15.551 0.025 -0.072
0.026 -0.033 -0.019 12.652 -0.082 0.025 -15.546 0.111
-0.010 0.012 0.054 -0.082 12.767 -0.072 0.111 -15.701
total augmentation occupancy for first ion, spin component: 1
3.004 0.570 0.159 0.071 -0.028 0.064 0.029 -0.011
0.570 0.140 0.148 0.066 -0.025 0.030 0.013 -0.005
0.159 0.148 2.275 -0.031 0.080 0.288 -0.020 0.055
0.071 0.066 -0.031 2.286 -0.117 -0.020 0.286 -0.084
-0.028 -0.025 0.080 -0.117 2.445 0.055 -0.084 0.402
0.064 0.030 0.288 -0.020 0.055 0.041 -0.006 0.016
0.029 0.013 -0.020 0.286 -0.084 -0.006 0.042 -0.023
-0.011 -0.005 0.055 -0.084 0.402 0.016 -0.023 0.074
------------------------ 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 38.08575 1297.48636 -190.76666 -62.51969 -96.21864 -741.53308
Hartree 775.04109 1718.34164 620.70626 -51.52407 -61.88236 -487.23040
E(xc) -204.66668 -203.92970 -204.93072 -0.12092 -0.20679 -0.66213
Local -1393.06247 -3572.47465 -1018.87705 114.08019 153.83642 1206.49383
n-local 12.69594 14.45683 16.10941 1.26856 0.41198 -0.01261
augment 7.92064 6.88547 7.78984 -0.20223 0.08152 0.75084
Kinetic 753.09049 733.32469 757.48313 -3.85310 4.23292 23.75798
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3621858 1.6236952 -4.9527343 -2.8712542 0.2550558 1.5644315
in kB -5.3868179 2.6014476 -7.9351586 -4.6002584 0.4086446 2.5064967
external PRESSURE = -3.5735097 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
-----------------------------------------------------------------------------------------------
-.439E+02 0.199E+03 0.662E+02 0.471E+02 -.217E+03 -.745E+02 -.309E+01 0.186E+02 0.826E+01 -.899E-03 -.103E-02 0.555E-03
-.116E+03 -.367E+02 0.161E+03 0.115E+03 0.377E+02 -.177E+03 0.101E+01 -.110E+01 0.162E+02 -.686E-03 0.407E-03 0.101E-02
0.702E+02 0.697E+02 -.197E+03 -.652E+02 -.763E+02 0.217E+03 -.502E+01 0.640E+01 -.200E+02 -.660E-03 0.168E-03 0.126E-02
0.967E+02 -.134E+03 0.247E+01 -.106E+03 0.139E+03 -.104E+02 0.958E+01 -.543E+01 0.769E+01 -.125E-02 0.709E-03 0.123E-02
0.117E+03 0.144E+03 -.116E+02 -.119E+03 -.146E+03 0.113E+02 0.256E+01 0.193E+01 0.413E+00 0.534E-04 0.828E-03 0.899E-03
-.172E+03 0.786E+02 0.422E+02 0.175E+03 -.779E+02 -.424E+02 -.323E+01 -.117E+01 0.320E+00 -.439E-03 -.217E-02 0.997E-03
0.109E+03 -.856E+02 -.138E+03 -.110E+03 0.868E+02 0.141E+03 0.165E+01 -.120E+01 -.263E+01 -.267E-03 -.719E-03 0.527E-03
-.666E+02 -.167E+03 0.621E+02 0.737E+02 0.166E+03 -.635E+02 -.732E+01 0.150E+00 0.178E+01 -.138E-02 0.191E-02 0.112E-02
0.110E+02 0.422E+02 -.276E+02 -.111E+02 -.448E+02 0.293E+02 0.905E-01 0.261E+01 -.182E+01 -.765E-04 0.117E-04 0.608E-04
0.460E+02 0.150E+02 0.275E+02 -.484E+02 -.149E+02 -.294E+02 0.243E+01 -.156E+00 0.197E+01 0.382E-05 0.338E-04 0.138E-03
-.316E+02 0.220E+02 0.415E+02 0.330E+02 -.234E+02 -.442E+02 -.129E+01 0.107E+01 0.276E+01 -.713E-05 -.140E-03 -.305E-04
-.468E+02 0.656E+01 -.292E+02 0.490E+02 -.645E+01 0.317E+02 -.201E+01 -.203E+00 -.243E+01 0.464E-04 -.512E-04 0.206E-03
0.513E+02 -.146E+02 -.113E+02 -.543E+02 0.151E+02 0.112E+02 0.308E+01 -.531E+00 0.142E+00 0.804E-04 0.130E-04 0.106E-03
-.644E+01 -.233E+02 -.490E+02 0.767E+01 0.245E+02 0.516E+02 -.124E+01 -.117E+01 -.266E+01 -.140E-03 -.180E-04 -.176E-04
0.362E+01 -.389E+02 0.258E+02 -.215E+01 0.421E+02 -.287E+02 -.196E+01 -.277E+01 0.317E+01 -.167E-03 -.252E-04 0.171E-03
-.790E+01 -.287E+02 0.458E+02 0.755E+01 0.298E+02 -.481E+02 -.311E+00 -.104E+01 0.283E+01 -.157E-03 0.209E-03 -.538E-04
-.389E+02 -.337E+02 -.188E+02 0.409E+02 0.352E+02 0.206E+02 -.210E+01 -.155E+01 -.177E+01 -.119E-03 0.105E-03 0.163E-03
0.306E+02 -.315E+02 -.194E+01 -.329E+02 0.300E+02 0.457E+01 0.251E+01 0.252E+01 -.326E+01 -.104E-03 -.225E-04 0.145E-03
-----------------------------------------------------------------------------------------------
0.468E+01 -.169E+02 -.110E+02 -.142E-13 -.888E-13 0.533E-13 -.467E+01 0.169E+02 0.110E+02 -.616E-02 0.228E-03 0.848E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69908 2.23195 4.90165 0.077032 0.038260 -0.067954
5.45750 4.70635 4.08447 0.345696 -0.088041 -0.204166
3.25476 3.53442 6.79880 -0.017783 -0.126250 -0.033141
3.63866 5.84444 5.45416 0.354191 -0.120108 -0.189763
3.31111 2.23570 5.78050 -0.146466 0.057293 0.095928
5.94660 3.21044 4.44697 0.098705 -0.426354 0.093929
2.95049 5.15132 6.78032 0.092596 0.035644 -0.109849
4.98080 6.21371 4.47654 -0.198812 -0.492751 0.337746
3.27050 1.00996 6.62512 0.034466 0.039814 -0.071904
2.15270 2.30922 4.84096 0.042968 -0.049971 0.014790
6.54411 2.69272 3.19539 0.063547 -0.263253 0.033666
6.89787 3.29781 5.58424 0.155140 -0.097925 0.047145
1.47789 5.40521 6.70735 0.143958 -0.042947 -0.033556
3.53617 5.71157 8.03235 -0.008153 0.005657 -0.092042
3.66984 7.93479 4.33443 -0.486464 0.395347 0.233249
5.05159 6.78895 3.07574 -0.656660 0.109338 0.529570
5.96423 6.94708 5.32479 -0.108223 0.001796 0.039450
3.29697 7.49954 4.86679 0.214263 1.024451 -0.623097
-----------------------------------------------------------------------------------
total drift: 0.005496 0.002146 0.002880
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3486784265 eV
energy without entropy= -90.3683603503 energy(sigma->0) = -90.35523907
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.970 0.005 4.212
2 1.236 2.997 0.005 4.239
3 1.238 2.967 0.005 4.211
4 1.235 2.968 0.004 4.207
5 0.672 0.954 0.302 1.928
6 0.674 0.970 0.319 1.963
7 0.671 0.950 0.304 1.925
8 0.667 0.921 0.293 1.880
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.151 0.001 0.000 0.152
14 0.152 0.001 0.000 0.152
15 0.158 0.001 0.000 0.159
16 0.148 0.001 0.000 0.149
17 0.151 0.001 0.000 0.152
18 0.148 0.002 0.000 0.149
--------------------------------------------------
tot 9.15 15.70 1.24 26.09
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.437
User time (sec): 159.473
System time (sec): 0.964
Elapsed time (sec): 160.898
Maximum memory used (kb): 890968.
Average memory used (kb): N/A
Minor page faults: 173900
Major page faults: 0
Voluntary context switches: 3495