./iterations/neb0_image03_iter298_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 10:24:32
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 0.460 0.258 0.479- 5 1.64 6 1.64
2 0.548 0.491 0.377- 6 1.64 8 1.65
3 0.308 0.367 0.676- 5 1.64 7 1.65
4 0.287 0.636 0.623- 18 0.96 7 1.65
5 0.326 0.241 0.573- 9 1.49 10 1.50 1 1.64 3 1.64
6 0.592 0.343 0.432- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.251 0.514 0.727- 14 1.49 13 1.50 4 1.65 3 1.65
8 0.563 0.654 0.377- 16 1.49 17 1.49 15 1.50 2 1.65
9 0.341 0.116 0.653- 5 1.49
10 0.209 0.233 0.480- 5 1.50
11 0.656 0.267 0.322- 6 1.48
12 0.685 0.357 0.548- 6 1.49
13 0.104 0.500 0.750- 7 1.50
14 0.323 0.551 0.852- 7 1.49
15 0.426 0.716 0.380- 8 1.50
16 0.631 0.699 0.253- 8 1.49
17 0.638 0.698 0.498- 8 1.49
18 0.261 0.633 0.530- 4 0.96
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.459782870 0.258395250 0.479259470
0.548278040 0.490572190 0.377095720
0.307511530 0.366832620 0.676060090
0.287063470 0.635824910 0.622623500
0.326188650 0.241043450 0.572524280
0.592421180 0.342930470 0.432160780
0.251465200 0.513826450 0.727176590
0.563080100 0.654426160 0.377375110
0.340610260 0.116316920 0.653228040
0.208547010 0.233214480 0.479787610
0.655943870 0.266682260 0.321956840
0.684793080 0.356827450 0.548318230
0.104123330 0.499539920 0.749933590
0.323199550 0.551026070 0.852051470
0.426268340 0.715729370 0.380473660
0.631195610 0.698814920 0.253090580
0.638437590 0.697719040 0.498135340
0.261176340 0.632796050 0.529806720
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)
0.45978287 0.25839525 0.47925947
0.54827804 0.49057219 0.37709572
0.30751153 0.36683262 0.67606009
0.28706347 0.63582491 0.62262350
0.32618865 0.24104345 0.57252428
0.59242118 0.34293047 0.43216078
0.25146520 0.51382645 0.72717659
0.56308010 0.65442616 0.37737511
0.34061026 0.11631692 0.65322804
0.20854701 0.23321448 0.47978761
0.65594387 0.26668226 0.32195684
0.68479308 0.35682745 0.54831823
0.10412333 0.49953992 0.74993359
0.32319955 0.55102607 0.85205147
0.42626834 0.71572937 0.38047366
0.63119561 0.69881492 0.25309058
0.63843759 0.69771904 0.49813534
0.26117634 0.63279605 0.52980672
position of ions in cartesian coordinates (Angst):
4.59782870 2.58395250 4.79259470
5.48278040 4.90572190 3.77095720
3.07511530 3.66832620 6.76060090
2.87063470 6.35824910 6.22623500
3.26188650 2.41043450 5.72524280
5.92421180 3.42930470 4.32160780
2.51465200 5.13826450 7.27176590
5.63080100 6.54426160 3.77375110
3.40610260 1.16316920 6.53228040
2.08547010 2.33214480 4.79787610
6.55943870 2.66682260 3.21956840
6.84793080 3.56827450 5.48318230
1.04123330 4.99539920 7.49933590
3.23199550 5.51026070 8.52051470
4.26268340 7.15729370 3.80473660
6.31195610 6.98814920 2.53090580
6.38437590 6.97719040 4.98135340
2.61176340 6.32796050 5.29806720
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3664751E+03 (-0.1429066E+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 = 845.82871191
-Hartree energ DENC = -2640.25895011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79955032
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00611113
eigenvalues EBANDS = -271.61294001
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.47507896 eV
energy without entropy = 366.48119009 energy(sigma->0) = 366.47711601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3655866E+03 (-0.3535009E+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 = 845.82871191
-Hartree energ DENC = -2640.25895011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79955032
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00382140
eigenvalues EBANDS = -637.20949078
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.88846072 eV
energy without entropy = 0.88463932 energy(sigma->0) = 0.88718692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9682017E+02 (-0.9651174E+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 = 845.82871191
-Hartree energ DENC = -2640.25895011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79955032
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01954273
eigenvalues EBANDS = -734.04538319
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.93171035 eV
energy without entropy = -95.95125309 energy(sigma->0) = -95.93822460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4353301E+01 (-0.4344010E+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 = 845.82871191
-Hartree energ DENC = -2640.25895011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79955032
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02495653
eigenvalues EBANDS = -738.40409847
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28501183 eV
energy without entropy = -100.30996837 energy(sigma->0) = -100.29333068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8466624E-01 (-0.8463789E-01)
number of electron 50.0000077 magnetization
augmentation part 2.6828938 magnetization
Broyden mixing:
rms(total) = 0.22253E+01 rms(broyden)= 0.22242E+01
rms(prec ) = 0.27375E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.82871191
-Hartree energ DENC = -2640.25895011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79955032
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02462222
eigenvalues EBANDS = -738.48843039
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.36967807 eV
energy without entropy = -100.39430029 energy(sigma->0) = -100.37788548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8682724E+01 (-0.3145561E+01)
number of electron 50.0000067 magnetization
augmentation part 2.1195335 magnetization
Broyden mixing:
rms(total) = 0.11707E+01 rms(broyden)= 0.11703E+01
rms(prec ) = 0.13045E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1639
1.1639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.82871191
-Hartree energ DENC = -2743.78867343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.58385915
PAW double counting = 3105.67309682 -3044.10007466
entropy T*S EENTRO = 0.02564762
eigenvalues EBANDS = -631.54467219
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68695359 eV
energy without entropy = -91.71260121 energy(sigma->0) = -91.69550280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8307022E+00 (-0.1799211E+00)
number of electron 50.0000065 magnetization
augmentation part 2.0322417 magnetization
Broyden mixing:
rms(total) = 0.48328E+00 rms(broyden)= 0.48321E+00
rms(prec ) = 0.59064E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2568
1.1349 1.3787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.82871191
-Hartree energ DENC = -2769.90682639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.67426686
PAW double counting = 4726.74660881 -4665.28974149
entropy T*S EENTRO = 0.02556365
eigenvalues EBANDS = -606.56998591
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85625137 eV
energy without entropy = -90.88181502 energy(sigma->0) = -90.86477259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3868708E+00 (-0.5495663E-01)
number of electron 50.0000066 magnetization
augmentation part 2.0531802 magnetization
Broyden mixing:
rms(total) = 0.17123E+00 rms(broyden)= 0.17121E+00
rms(prec ) = 0.23283E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4683
2.2047 1.1001 1.1001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.82871191
-Hartree energ DENC = -2785.06881182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.92499787
PAW double counting = 5434.41497254 -5372.96455448
entropy T*S EENTRO = 0.02481005
eigenvalues EBANDS = -592.26465785
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46938059 eV
energy without entropy = -90.49419064 energy(sigma->0) = -90.47765061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8968675E-01 (-0.1427428E-01)
number of electron 50.0000066 magnetization
augmentation part 2.0574513 magnetization
Broyden mixing:
rms(total) = 0.44748E-01 rms(broyden)= 0.44725E-01
rms(prec ) = 0.88122E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4807
2.3191 1.1176 1.1176 1.3686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.82871191
-Hartree energ DENC = -2801.14297118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.96300056
PAW double counting = 5745.74953260 -5684.35350135
entropy T*S EENTRO = 0.02468285
eigenvalues EBANDS = -577.08430043
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37969384 eV
energy without entropy = -90.40437669 energy(sigma->0) = -90.38792146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.6112180E-02 (-0.4401418E-02)
number of electron 50.0000065 magnetization
augmentation part 2.0468602 magnetization
Broyden mixing:
rms(total) = 0.32819E-01 rms(broyden)= 0.32802E-01
rms(prec ) = 0.57914E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4703
2.1289 2.1289 0.8894 1.1021 1.1021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.82871191
-Hartree energ DENC = -2809.15591017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30170803
PAW double counting = 5773.38008764 -5711.99780111
entropy T*S EENTRO = 0.02482230
eigenvalues EBANDS = -569.39035145
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37358166 eV
energy without entropy = -90.39840397 energy(sigma->0) = -90.38185576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3024680E-02 (-0.5726507E-03)
number of electron 50.0000065 magnetization
augmentation part 2.0486039 magnetization
Broyden mixing:
rms(total) = 0.14547E-01 rms(broyden)= 0.14544E-01
rms(prec ) = 0.36515E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5158
2.6189 2.1297 1.0303 1.0303 1.1430 1.1430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.82871191
-Hartree energ DENC = -2810.37876104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28022154
PAW double counting = 5735.20735972 -5673.79735684
entropy T*S EENTRO = 0.02483231
eigenvalues EBANDS = -568.17676514
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37660634 eV
energy without entropy = -90.40143865 energy(sigma->0) = -90.38488378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3779349E-02 (-0.6682530E-03)
number of electron 50.0000066 magnetization
augmentation part 2.0522311 magnetization
Broyden mixing:
rms(total) = 0.12057E-01 rms(broyden)= 0.12048E-01
rms(prec ) = 0.24050E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5266
2.6557 2.6557 0.9669 1.1458 1.1458 1.0580 1.0580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.82871191
-Hartree energ DENC = -2813.18261388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35656716
PAW double counting = 5728.00053992 -5666.57527395
entropy T*S EENTRO = 0.02471032
eigenvalues EBANDS = -565.46817837
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38038569 eV
energy without entropy = -90.40509601 energy(sigma->0) = -90.38862246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.4003754E-02 (-0.1257403E-03)
number of electron 50.0000066 magnetization
augmentation part 2.0512712 magnetization
Broyden mixing:
rms(total) = 0.71660E-02 rms(broyden)= 0.71647E-02
rms(prec ) = 0.14494E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6949
3.6783 2.5120 2.1888 0.9361 1.0786 1.0786 1.0436 1.0436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.82871191
-Hartree energ DENC = -2814.49931958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35868634
PAW double counting = 5710.03590381 -5648.60574292
entropy T*S EENTRO = 0.02470671
eigenvalues EBANDS = -564.16248690
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38438944 eV
energy without entropy = -90.40909615 energy(sigma->0) = -90.39262501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.3519003E-02 (-0.1247844E-03)
number of electron 50.0000066 magnetization
augmentation part 2.0501062 magnetization
Broyden mixing:
rms(total) = 0.49828E-02 rms(broyden)= 0.49808E-02
rms(prec ) = 0.82151E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7097
4.3890 2.4532 2.4112 0.9942 0.9942 1.1389 1.1389 0.9935 0.8744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.82871191
-Hartree energ DENC = -2815.98112817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39597400
PAW double counting = 5721.13695313 -5659.70652544
entropy T*S EENTRO = 0.02465114
eigenvalues EBANDS = -562.72169620
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38790845 eV
energy without entropy = -90.41255958 energy(sigma->0) = -90.39612549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2011408E-02 (-0.2682258E-04)
number of electron 50.0000066 magnetization
augmentation part 2.0500020 magnetization
Broyden mixing:
rms(total) = 0.25673E-02 rms(broyden)= 0.25666E-02
rms(prec ) = 0.47719E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8548
5.5209 2.7067 2.2854 1.8193 1.0357 1.0357 1.1185 1.1185 0.9488 0.9587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.82871191
-Hartree energ DENC = -2816.24536639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39531625
PAW double counting = 5718.98709787 -5657.55772236
entropy T*S EENTRO = 0.02463370
eigenvalues EBANDS = -562.45774202
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38991985 eV
energy without entropy = -90.41455355 energy(sigma->0) = -90.39813109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.1610332E-02 (-0.4269397E-04)
number of electron 50.0000066 magnetization
augmentation part 2.0512459 magnetization
Broyden mixing:
rms(total) = 0.29695E-02 rms(broyden)= 0.29676E-02
rms(prec ) = 0.41192E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8420
5.9382 2.7999 2.5803 1.7375 1.0178 1.0178 1.1004 1.1004 0.9024 1.0338
1.0338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.82871191
-Hartree energ DENC = -2816.16828379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37990193
PAW double counting = 5715.17723823 -5653.74520588
entropy T*S EENTRO = 0.02463184
eigenvalues EBANDS = -562.52367562
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39153019 eV
energy without entropy = -90.41616203 energy(sigma->0) = -90.39974080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4196096E-03 (-0.7435485E-05)
number of electron 50.0000066 magnetization
augmentation part 2.0507484 magnetization
Broyden mixing:
rms(total) = 0.16469E-02 rms(broyden)= 0.16465E-02
rms(prec ) = 0.23023E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8336
6.1775 2.7951 2.1795 2.1795 1.2674 1.2674 1.0767 1.0767 1.0903 1.0903
0.8749 0.9280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.82871191
-Hartree energ DENC = -2816.29536659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38594302
PAW double counting = 5719.09845836 -5657.66791080
entropy T*S EENTRO = 0.02462662
eigenvalues EBANDS = -562.40156351
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39194980 eV
energy without entropy = -90.41657642 energy(sigma->0) = -90.40015867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3879639E-03 (-0.1301710E-04)
number of electron 50.0000066 magnetization
augmentation part 2.0505267 magnetization
Broyden mixing:
rms(total) = 0.14038E-02 rms(broyden)= 0.14024E-02
rms(prec ) = 0.18758E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8939
6.8789 3.5030 2.5229 2.1465 1.3418 0.9413 0.9413 1.0951 1.0951 1.0634
1.0634 1.0141 1.0141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.82871191
-Hartree energ DENC = -2816.23735127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38172714
PAW double counting = 5718.99882206 -5657.56792556
entropy T*S EENTRO = 0.02460590
eigenvalues EBANDS = -562.45607914
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39233776 eV
energy without entropy = -90.41694366 energy(sigma->0) = -90.40053973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1242114E-03 (-0.1224602E-05)
number of electron 50.0000066 magnetization
augmentation part 2.0505018 magnetization
Broyden mixing:
rms(total) = 0.98062E-03 rms(broyden)= 0.98056E-03
rms(prec ) = 0.12774E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9301
7.0713 3.7996 2.4375 2.4375 1.8188 1.1942 1.1942 1.0472 1.0472 1.0930
1.0930 0.9085 0.9085 0.9711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.82871191
-Hartree energ DENC = -2816.24786154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38214799
PAW double counting = 5719.64156768 -5658.21077905
entropy T*S EENTRO = 0.02460896
eigenvalues EBANDS = -562.44600911
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39246197 eV
energy without entropy = -90.41707094 energy(sigma->0) = -90.40066496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.8656851E-04 (-0.3746210E-05)
number of electron 50.0000066 magnetization
augmentation part 2.0506207 magnetization
Broyden mixing:
rms(total) = 0.48583E-03 rms(broyden)= 0.48469E-03
rms(prec ) = 0.63978E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8731
7.1764 3.9708 2.4848 2.4848 1.8455 1.1225 1.1225 1.0254 1.0254 1.1031
1.1031 1.0719 0.9352 0.9352 0.6896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.82871191
-Hartree energ DENC = -2816.22719896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38124605
PAW double counting = 5718.91923419 -5657.48807868
entropy T*S EENTRO = 0.02461453
eigenvalues EBANDS = -562.46622876
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39254854 eV
energy without entropy = -90.41716307 energy(sigma->0) = -90.40075338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2382040E-04 (-0.3187476E-06)
number of electron 50.0000066 magnetization
augmentation part 2.0506386 magnetization
Broyden mixing:
rms(total) = 0.34459E-03 rms(broyden)= 0.34451E-03
rms(prec ) = 0.45146E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9498
7.5945 4.5514 2.6627 2.6627 1.9141 1.7021 1.0849 1.0849 1.0345 1.0345
1.0898 1.0898 0.9263 0.9263 0.9188 0.9188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.82871191
-Hartree energ DENC = -2816.22791821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38138125
PAW double counting = 5718.83432062 -5657.40323860
entropy T*S EENTRO = 0.02460977
eigenvalues EBANDS = -562.46559030
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39257236 eV
energy without entropy = -90.41718213 energy(sigma->0) = -90.40077562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 413
total energy-change (2. order) :-0.1881188E-04 (-0.4936835E-06)
number of electron 50.0000066 magnetization
augmentation part 2.0506381 magnetization
Broyden mixing:
rms(total) = 0.18340E-03 rms(broyden)= 0.18313E-03
rms(prec ) = 0.24193E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9042
7.7129 4.8080 2.8332 2.4836 1.7560 1.6295 1.0443 1.0443 1.0211 1.0211
1.1085 1.1085 0.9434 0.9434 0.8784 1.0179 1.0179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.82871191
-Hartree energ DENC = -2816.22804661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38141515
PAW double counting = 5718.74069333 -5657.30968029
entropy T*S EENTRO = 0.02460657
eigenvalues EBANDS = -562.46544242
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39259117 eV
energy without entropy = -90.41719774 energy(sigma->0) = -90.40079336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2449592E-05 (-0.1057712E-06)
number of electron 50.0000066 magnetization
augmentation part 2.0506381 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.82871191
-Hartree energ DENC = -2816.23023984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38155954
PAW double counting = 5718.87798971 -5657.44701378
entropy T*S EENTRO = 0.02460968
eigenvalues EBANDS = -562.46336204
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39259362 eV
energy without entropy = -90.41720330 energy(sigma->0) = -90.40079685
--------------------------------------------------------------------------------------------------------
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 -79.6672 2 -79.6842 3 -79.6482 4 -79.6605 5 -93.1390
6 -93.0844 7 -92.9850 8 -92.7616 9 -39.6469 10 -39.6455
11 -39.5947 12 -39.5864 13 -39.4673 14 -39.5529 15 -39.7094
16 -39.7353 17 -39.6943 18 -44.0664
E-fermi : -5.7479 XC(G=0): -2.6687 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2157 2.00000
2 -24.0137 2.00000
3 -23.6497 2.00000
4 -23.3125 2.00000
5 -14.1345 2.00000
6 -13.4604 2.00000
7 -12.6588 2.00000
8 -11.6715 2.00000
9 -10.4833 2.00000
10 -9.7341 2.00000
11 -9.4461 2.00000
12 -9.1031 2.00000
13 -8.9568 2.00000
14 -8.7029 2.00000
15 -8.3737 2.00000
16 -8.1098 2.00000
17 -7.9034 2.00000
18 -7.7007 2.00000
19 -7.2296 2.00000
20 -6.8735 2.00000
21 -6.7387 2.00000
22 -6.4540 2.00001
23 -6.3610 2.00013
24 -6.0388 2.05926
25 -5.8917 1.93244
26 -0.1107 0.00000
27 0.1569 0.00000
28 0.5812 0.00000
29 0.6545 0.00000
30 0.7310 0.00000
31 1.0821 0.00000
32 1.4796 0.00000
33 1.5866 0.00000
34 1.6467 0.00000
35 1.6776 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2163 2.00000
2 -24.0141 2.00000
3 -23.6504 2.00000
4 -23.3128 2.00000
5 -14.1348 2.00000
6 -13.4607 2.00000
7 -12.6592 2.00000
8 -11.6720 2.00000
9 -10.4823 2.00000
10 -9.7341 2.00000
11 -9.4489 2.00000
12 -9.1025 2.00000
13 -8.9567 2.00000
14 -8.7036 2.00000
15 -8.3742 2.00000
16 -8.1101 2.00000
17 -7.9043 2.00000
18 -7.7009 2.00000
19 -7.2307 2.00000
20 -6.8746 2.00000
21 -6.7402 2.00000
22 -6.4557 2.00001
23 -6.3637 2.00012
24 -6.0311 2.06236
25 -5.8993 1.95644
26 0.0097 0.00000
27 0.2793 0.00000
28 0.5267 0.00000
29 0.6339 0.00000
30 0.7698 0.00000
31 0.9277 0.00000
32 1.1738 0.00000
33 1.4896 0.00000
34 1.6398 0.00000
35 1.7960 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2163 2.00000
2 -24.0142 2.00000
3 -23.6503 2.00000
4 -23.3129 2.00000
5 -14.1345 2.00000
6 -13.4607 2.00000
7 -12.6599 2.00000
8 -11.6717 2.00000
9 -10.4810 2.00000
10 -9.7375 2.00000
11 -9.4481 2.00000
12 -9.1034 2.00000
13 -8.9549 2.00000
14 -8.7000 2.00000
15 -8.3747 2.00000
16 -8.1165 2.00000
17 -7.9058 2.00000
18 -7.7028 2.00000
19 -7.2308 2.00000
20 -6.8703 2.00000
21 -6.7389 2.00000
22 -6.4548 2.00001
23 -6.3601 2.00013
24 -6.0391 2.05914
25 -5.8885 1.92184
26 -0.0901 0.00000
27 0.2598 0.00000
28 0.5215 0.00000
29 0.6266 0.00000
30 0.8811 0.00000
31 1.0045 0.00000
32 1.1518 0.00000
33 1.5603 0.00000
34 1.5753 0.00000
35 1.7869 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2162 2.00000
2 -24.0143 2.00000
3 -23.6503 2.00000
4 -23.3129 2.00000
5 -14.1348 2.00000
6 -13.4605 2.00000
7 -12.6594 2.00000
8 -11.6719 2.00000
9 -10.4834 2.00000
10 -9.7344 2.00000
11 -9.4466 2.00000
12 -9.1049 2.00000
13 -8.9564 2.00000
14 -8.7035 2.00000
15 -8.3724 2.00000
16 -8.1116 2.00000
17 -7.9035 2.00000
18 -7.7024 2.00000
19 -7.2309 2.00000
20 -6.8732 2.00000
21 -6.7396 2.00000
22 -6.4545 2.00001
23 -6.3621 2.00013
24 -6.0395 2.05896
25 -5.8925 1.93509
26 -0.0977 0.00000
27 0.2088 0.00000
28 0.5228 0.00000
29 0.6405 0.00000
30 0.8754 0.00000
31 1.1424 0.00000
32 1.3086 0.00000
33 1.4246 0.00000
34 1.5771 0.00000
35 1.6878 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2162 2.00000
2 -24.0142 2.00000
3 -23.6504 2.00000
4 -23.3128 2.00000
5 -14.1345 2.00000
6 -13.4606 2.00000
7 -12.6598 2.00000
8 -11.6718 2.00000
9 -10.4797 2.00000
10 -9.7372 2.00000
11 -9.4506 2.00000
12 -9.1023 2.00000
13 -8.9542 2.00000
14 -8.7004 2.00000
15 -8.3748 2.00000
16 -8.1162 2.00000
17 -7.9060 2.00000
18 -7.7023 2.00000
19 -7.2308 2.00000
20 -6.8705 2.00000
21 -6.7396 2.00000
22 -6.4557 2.00001
23 -6.3623 2.00012
24 -6.0306 2.06255
25 -5.8953 1.94435
26 0.0353 0.00000
27 0.3340 0.00000
28 0.5092 0.00000
29 0.6796 0.00000
30 0.7927 0.00000
31 1.0582 0.00000
32 1.1471 0.00000
33 1.2423 0.00000
34 1.4442 0.00000
35 1.6566 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2163 2.00000
2 -24.0141 2.00000
3 -23.6503 2.00000
4 -23.3128 2.00000
5 -14.1346 2.00000
6 -13.4604 2.00000
7 -12.6600 2.00000
8 -11.6716 2.00000
9 -10.4807 2.00000
10 -9.7375 2.00000
11 -9.4481 2.00000
12 -9.1046 2.00000
13 -8.9539 2.00000
14 -8.7001 2.00000
15 -8.3730 2.00000
16 -8.1176 2.00000
17 -7.9054 2.00000
18 -7.7040 2.00000
19 -7.2311 2.00000
20 -6.8694 2.00000
21 -6.7387 2.00000
22 -6.4546 2.00001
23 -6.3607 2.00013
24 -6.0391 2.05913
25 -5.8887 1.92229
26 -0.0936 0.00000
27 0.2682 0.00000
28 0.6392 0.00000
29 0.6571 0.00000
30 0.8758 0.00000
31 0.9503 0.00000
32 1.2621 0.00000
33 1.4588 0.00000
34 1.4956 0.00000
35 1.6697 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2162 2.00000
2 -24.0141 2.00000
3 -23.6503 2.00000
4 -23.3130 2.00000
5 -14.1349 2.00000
6 -13.4605 2.00000
7 -12.6593 2.00000
8 -11.6719 2.00000
9 -10.4822 2.00000
10 -9.7341 2.00000
11 -9.4489 2.00000
12 -9.1037 2.00000
13 -8.9557 2.00000
14 -8.7039 2.00000
15 -8.3726 2.00000
16 -8.1114 2.00000
17 -7.9040 2.00000
18 -7.7018 2.00000
19 -7.2312 2.00000
20 -6.8735 2.00000
21 -6.7403 2.00000
22 -6.4553 2.00001
23 -6.3642 2.00012
24 -6.0307 2.06249
25 -5.8993 1.95646
26 0.0001 0.00000
27 0.2804 0.00000
28 0.6148 0.00000
29 0.6709 0.00000
30 0.8103 0.00000
31 1.0691 0.00000
32 1.2035 0.00000
33 1.2892 0.00000
34 1.4658 0.00000
35 1.6799 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2158 2.00000
2 -24.0138 2.00000
3 -23.6499 2.00000
4 -23.3125 2.00000
5 -14.1344 2.00000
6 -13.4603 2.00000
7 -12.6597 2.00000
8 -11.6713 2.00000
9 -10.4793 2.00000
10 -9.7368 2.00000
11 -9.4503 2.00000
12 -9.1031 2.00000
13 -8.9529 2.00000
14 -8.7001 2.00000
15 -8.3727 2.00000
16 -8.1170 2.00000
17 -7.9053 2.00000
18 -7.7029 2.00000
19 -7.2305 2.00000
20 -6.8693 2.00000
21 -6.7388 2.00000
22 -6.4550 2.00001
23 -6.3625 2.00012
24 -6.0297 2.06289
25 -5.8950 1.94325
26 0.0231 0.00000
27 0.3081 0.00000
28 0.5597 0.00000
29 0.7578 0.00000
30 0.8806 0.00000
31 1.1066 0.00000
32 1.1616 0.00000
33 1.2958 0.00000
34 1.4346 0.00000
35 1.6265 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
13.678 -16.759 -0.032 -0.023 0.001 0.041 0.029 -0.001
-16.759 20.564 0.041 0.029 -0.001 -0.052 -0.037 0.001
-0.032 0.041 -10.242 0.019 -0.045 12.651 -0.026 0.061
-0.023 0.029 0.019 -10.251 0.064 -0.026 12.662 -0.086
0.001 -0.001 -0.045 0.064 -10.336 0.061 -0.086 12.776
0.041 -0.052 12.651 -0.026 0.061 -15.545 0.035 -0.081
0.029 -0.037 -0.026 12.662 -0.086 0.035 -15.560 0.115
-0.001 0.001 0.061 -0.086 12.776 -0.081 0.115 -15.713
total augmentation occupancy for first ion, spin component: 1
3.019 0.578 0.112 0.078 -0.004 0.045 0.032 -0.002
0.578 0.140 0.105 0.074 -0.003 0.020 0.014 -0.001
0.112 0.105 2.270 -0.036 0.093 0.279 -0.026 0.063
0.078 0.074 -0.036 2.301 -0.129 -0.026 0.294 -0.088
-0.004 -0.003 0.093 -0.129 2.460 0.063 -0.088 0.407
0.045 0.020 0.279 -0.026 0.063 0.039 -0.008 0.018
0.032 0.014 -0.026 0.294 -0.088 -0.008 0.044 -0.025
-0.002 -0.001 0.063 -0.088 0.407 0.018 -0.025 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -24.71406 938.65849 -68.11784 7.07626 -75.21327 -592.78535
Hartree 751.75673 1383.24080 681.23709 -7.12865 -40.37488 -438.82735
E(xc) -204.37349 -203.53553 -204.13785 0.04232 -0.04700 -0.24853
Local -1319.69502 -2881.04766 -1186.42573 2.10238 112.72598 1025.17626
n-local 15.61856 15.40925 16.96341 0.20406 -0.73015 0.06544
augment 8.18675 7.04893 6.79866 -0.11104 0.16995 0.05358
Kinetic 762.23061 729.32023 743.22443 -1.88592 3.27859 6.55761
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4568625 -3.3724347 -2.9247821 0.2994021 -0.1907701 -0.0083318
in kB -5.5385068 -5.4032384 -4.6860196 0.4796952 -0.3056476 -0.0133491
external PRESSURE = -5.2092549 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
-----------------------------------------------------------------------------------------------
-.281E+02 0.160E+03 0.660E+02 0.285E+02 -.173E+03 -.753E+02 -.336E+00 0.133E+02 0.937E+01 -.157E-03 -.526E-03 -.130E-04
-.360E+02 -.452E+02 0.122E+03 0.244E+02 0.419E+02 -.133E+03 0.116E+02 0.327E+01 0.111E+02 -.151E-03 -.930E-04 0.142E-04
0.408E+02 0.637E+02 -.135E+03 -.337E+02 -.670E+02 0.146E+03 -.707E+01 0.341E+01 -.111E+02 -.231E-03 -.211E-03 0.150E-03
0.292E+02 -.184E+03 -.204E+02 -.103E+02 0.210E+03 0.394E+02 -.187E+02 -.259E+02 -.188E+02 -.443E-03 -.404E-03 -.449E-03
0.967E+02 0.143E+03 -.448E+01 -.989E+02 -.146E+03 0.424E+01 0.211E+01 0.267E+01 0.245E+00 -.183E-03 0.208E-03 0.378E-03
-.156E+03 0.676E+02 0.252E+02 0.160E+03 -.688E+02 -.249E+02 -.398E+01 0.110E+01 -.235E+00 0.475E-06 -.241E-03 0.112E-04
0.883E+02 -.362E+02 -.141E+03 -.900E+02 0.379E+02 0.143E+03 0.173E+01 -.195E+01 -.237E+01 -.724E-04 -.917E-03 0.115E-03
-.433E+02 -.143E+03 0.398E+02 0.440E+02 0.147E+03 -.395E+02 -.921E+00 -.327E+01 -.204E+00 -.993E-04 0.230E-03 -.449E-04
0.379E+01 0.434E+02 -.250E+02 -.348E+01 -.460E+02 0.267E+02 -.306E+00 0.265E+01 -.171E+01 -.681E-04 -.513E-04 0.149E-04
0.427E+02 0.174E+02 0.270E+02 -.451E+02 -.176E+02 -.288E+02 0.241E+01 0.177E+00 0.192E+01 -.531E-04 -.253E-04 0.252E-04
-.307E+02 0.275E+02 0.350E+02 0.321E+02 -.291E+02 -.374E+02 -.138E+01 0.166E+01 0.239E+01 0.539E-04 -.108E-03 -.226E-04
-.421E+02 0.432E+01 -.299E+02 0.441E+02 -.398E+01 0.324E+02 -.195E+01 -.270E+00 -.245E+01 0.661E-04 -.336E-04 0.230E-04
0.472E+02 -.121E+01 -.192E+02 -.501E+02 0.947E+00 0.196E+02 0.304E+01 0.295E+00 -.493E+00 -.358E-04 -.583E-04 0.617E-05
-.112E+02 -.144E+02 -.467E+02 0.127E+02 0.151E+02 0.494E+02 -.155E+01 -.812E+00 -.268E+01 -.121E-04 -.214E-04 0.528E-04
0.231E+02 -.305E+02 0.145E+02 -.258E+02 0.317E+02 -.144E+02 0.273E+01 -.129E+01 -.660E-01 -.545E-04 0.105E-03 -.502E-05
-.211E+02 -.221E+02 0.340E+02 0.226E+02 0.231E+02 -.367E+02 -.143E+01 -.948E+00 0.264E+01 0.875E-05 0.914E-04 -.375E-04
-.278E+02 -.255E+02 -.238E+02 0.294E+02 0.265E+02 0.264E+02 -.156E+01 -.910E+00 -.256E+01 -.109E-04 0.717E-04 0.594E-05
0.377E+02 -.182E+02 0.882E+02 -.400E+02 0.181E+02 -.966E+02 0.214E+01 0.255E-01 0.822E+01 -.150E-03 -.235E-04 -.441E-03
-----------------------------------------------------------------------------------------------
0.134E+02 0.679E+01 0.676E+01 -.711E-14 -.675E-13 -.426E-13 -.134E+02 -.678E+01 -.677E+01 -.159E-02 -.201E-02 -.217E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.59783 2.58395 4.79259 0.026667 0.026163 -0.000102
5.48278 4.90572 3.77096 -0.013869 -0.055465 -0.072177
3.07512 3.66833 6.76060 -0.028770 0.140288 -0.008753
2.87063 6.35825 6.22624 0.175197 0.080952 0.206361
3.26189 2.41043 5.72524 -0.090179 0.012769 0.000883
5.92421 3.42930 4.32161 -0.034580 -0.127595 0.089505
2.51465 5.13826 7.27177 -0.048741 -0.315808 0.110107
5.63080 6.54426 3.77375 -0.229924 0.076174 0.127902
3.40610 1.16317 6.53228 -0.001273 0.092771 -0.054266
2.08547 2.33214 4.79788 0.080805 0.017342 0.113948
6.55944 2.66682 3.21957 -0.009555 0.001481 -0.053831
6.84793 3.56827 5.48318 0.000292 0.065399 0.009259
1.04123 4.99540 7.49934 0.100774 0.034789 -0.077173
3.23200 5.51026 8.52051 -0.037162 -0.044038 -0.057965
4.26268 7.15729 3.80474 0.087306 -0.066746 -0.036488
6.31196 6.98815 2.53091 0.092835 0.015451 -0.070535
6.38438 6.97719 4.98135 0.075191 0.068385 0.017756
2.61176 6.32796 5.29807 -0.145013 -0.022313 -0.244430
-----------------------------------------------------------------------------------
total drift: 0.015639 0.003112 -0.009439
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3925936224 eV
energy without entropy= -90.4172033027 energy(sigma->0) = -90.40079685
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.979 0.005 4.218
2 1.232 2.981 0.005 4.217
3 1.233 2.975 0.004 4.213
4 1.243 2.955 0.010 4.209
5 0.669 0.951 0.309 1.929
6 0.669 0.959 0.310 1.938
7 0.673 0.954 0.299 1.926
8 0.687 0.978 0.205 1.871
9 0.151 0.001 0.000 0.152
10 0.151 0.001 0.000 0.151
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.151 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.155 0.006 0.000 0.162
--------------------------------------------------
tot 9.16 15.74 1.15 26.05
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 158.884
User time (sec): 158.001
System time (sec): 0.884
Elapsed time (sec): 159.077
Maximum memory used (kb): 885900.
Average memory used (kb): N/A
Minor page faults: 178737
Major page faults: 0
Voluntary context switches: 3012