iterations/neb0_image02_iter132_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 02:38:18
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.242 0.482- 6 1.64 5 1.64
2 0.536 0.478 0.374- 6 1.64 8 1.65
3 0.327 0.371 0.673- 5 1.64 7 1.64
4 0.274 0.629 0.600- 18 0.97 7 1.66
5 0.329 0.242 0.571- 9 1.48 10 1.49 3 1.64 1 1.64
6 0.592 0.335 0.431- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.260 0.514 0.719- 13 1.49 14 1.49 3 1.64 4 1.66
8 0.538 0.643 0.373- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.329 0.118 0.653- 5 1.48
10 0.212 0.247 0.480- 5 1.49
11 0.659 0.262 0.320- 6 1.49
12 0.684 0.362 0.546- 6 1.49
13 0.114 0.495 0.739- 7 1.49
14 0.332 0.556 0.842- 7 1.49
15 0.401 0.693 0.343- 8 1.49
16 0.633 0.691 0.269- 8 1.49
17 0.582 0.695 0.507- 8 1.50
18 0.340 0.699 0.608- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.467543900 0.241699190 0.482477380
0.536195300 0.478419050 0.373756170
0.326840030 0.370744020 0.672688750
0.274436470 0.628508140 0.600060240
0.329345950 0.241835950 0.571283460
0.592091920 0.335482070 0.431043780
0.260388470 0.513804380 0.718563040
0.537831850 0.643096870 0.373102970
0.328646940 0.118104270 0.653382540
0.212043050 0.247037960 0.479818090
0.659063500 0.261873590 0.320408120
0.683846190 0.361767160 0.545733400
0.114421190 0.494822130 0.739255560
0.331754390 0.556471100 0.842318700
0.400789800 0.693186820 0.343302970
0.632922300 0.691003900 0.268947750
0.581689250 0.695357300 0.506567430
0.340235610 0.699304090 0.608347670
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)
0.46754390 0.24169919 0.48247738
0.53619530 0.47841905 0.37375617
0.32684003 0.37074402 0.67268875
0.27443647 0.62850814 0.60006024
0.32934595 0.24183595 0.57128346
0.59209192 0.33548207 0.43104378
0.26038847 0.51380438 0.71856304
0.53783185 0.64309687 0.37310297
0.32864694 0.11810427 0.65338254
0.21204305 0.24703796 0.47981809
0.65906350 0.26187359 0.32040812
0.68384619 0.36176716 0.54573340
0.11442119 0.49482213 0.73925556
0.33175439 0.55647110 0.84231870
0.40078980 0.69318682 0.34330297
0.63292230 0.69100390 0.26894775
0.58168925 0.69535730 0.50656743
0.34023561 0.69930409 0.60834767
position of ions in cartesian coordinates (Angst):
4.67543900 2.41699190 4.82477380
5.36195300 4.78419050 3.73756170
3.26840030 3.70744020 6.72688750
2.74436470 6.28508140 6.00060240
3.29345950 2.41835950 5.71283460
5.92091920 3.35482070 4.31043780
2.60388470 5.13804380 7.18563040
5.37831850 6.43096870 3.73102970
3.28646940 1.18104270 6.53382540
2.12043050 2.47037960 4.79818090
6.59063500 2.61873590 3.20408120
6.83846190 3.61767160 5.45733400
1.14421190 4.94822130 7.39255560
3.31754390 5.56471100 8.42318700
4.00789800 6.93186820 3.43302970
6.32922300 6.91003900 2.68947750
5.81689250 6.95357300 5.06567430
3.40235610 6.99304090 6.08347670
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1345
Maximum index for augmentation-charges 4055 (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) : 0.3644880E+03 (-0.1432844E+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 = 889.06236577
-Hartree energ DENC = -2683.47180407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87411035
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00047530
eigenvalues EBANDS = -273.70192767
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.48803767 eV
energy without entropy = 364.48756237 energy(sigma->0) = 364.48787924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3606029E+03 (-0.3461938E+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 = 889.06236577
-Hartree energ DENC = -2683.47180407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87411035
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00271101
eigenvalues EBANDS = -634.30704372
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.88515733 eV
energy without entropy = 3.88244632 energy(sigma->0) = 3.88425366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9947941E+02 (-0.9914641E+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 = 889.06236577
-Hartree energ DENC = -2683.47180407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87411035
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01964519
eigenvalues EBANDS = -733.80338312
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.59424789 eV
energy without entropy = -95.61389308 energy(sigma->0) = -95.60079629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4614555E+01 (-0.4603183E+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 = 889.06236577
-Hartree energ DENC = -2683.47180407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87411035
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02627151
eigenvalues EBANDS = -738.42456396
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20880242 eV
energy without entropy = -100.23507393 energy(sigma->0) = -100.21755959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8870197E-01 (-0.8866169E-01)
number of electron 50.0000012 magnetization
augmentation part 2.6730702 magnetization
Broyden mixing:
rms(total) = 0.22228E+01 rms(broyden)= 0.22218E+01
rms(prec ) = 0.27335E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.06236577
-Hartree energ DENC = -2683.47180407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87411035
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02582841
eigenvalues EBANDS = -738.51282284
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29750439 eV
energy without entropy = -100.32333280 energy(sigma->0) = -100.30611386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8622366E+01 (-0.3094476E+01)
number of electron 50.0000014 magnetization
augmentation part 2.1115323 magnetization
Broyden mixing:
rms(total) = 0.11699E+01 rms(broyden)= 0.11695E+01
rms(prec ) = 0.13034E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1682
1.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.06236577
-Hartree energ DENC = -2786.57688086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62838714
PAW double counting = 3105.71919208 -3044.13484367
entropy T*S EENTRO = 0.02202828
eigenvalues EBANDS = -632.03053850
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67513856 eV
energy without entropy = -91.69716684 energy(sigma->0) = -91.68248132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8161681E+00 (-0.1848470E+00)
number of electron 50.0000016 magnetization
augmentation part 2.0231975 magnetization
Broyden mixing:
rms(total) = 0.48354E+00 rms(broyden)= 0.48348E+00
rms(prec ) = 0.59055E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2593
1.1443 1.3744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.06236577
-Hartree energ DENC = -2812.92461581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72012875
PAW double counting = 4735.57481672 -4674.10523718
entropy T*S EENTRO = 0.02055111
eigenvalues EBANDS = -606.84213107
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85897050 eV
energy without entropy = -90.87952162 energy(sigma->0) = -90.86582087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3833931E+00 (-0.5568400E-01)
number of electron 50.0000015 magnetization
augmentation part 2.0467701 magnetization
Broyden mixing:
rms(total) = 0.16926E+00 rms(broyden)= 0.16925E+00
rms(prec ) = 0.23108E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4686
2.2060 1.0999 1.0999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.06236577
-Hartree energ DENC = -2827.85825710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.94668071
PAW double counting = 5441.21378100 -5379.74546421
entropy T*S EENTRO = 0.01960528
eigenvalues EBANDS = -592.74944002
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47557738 eV
energy without entropy = -90.49518266 energy(sigma->0) = -90.48211248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8885955E-01 (-0.1399042E-01)
number of electron 50.0000015 magnetization
augmentation part 2.0500988 magnetization
Broyden mixing:
rms(total) = 0.43348E-01 rms(broyden)= 0.43324E-01
rms(prec ) = 0.86691E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5135
2.3652 1.1077 1.1077 1.4734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.06236577
-Hartree energ DENC = -2844.11446701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98864541
PAW double counting = 5754.17971435 -5692.76841864
entropy T*S EENTRO = 0.01933375
eigenvalues EBANDS = -577.38904266
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38671783 eV
energy without entropy = -90.40605158 energy(sigma->0) = -90.39316242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.5967500E-02 (-0.4809470E-02)
number of electron 50.0000015 magnetization
augmentation part 2.0390704 magnetization
Broyden mixing:
rms(total) = 0.32541E-01 rms(broyden)= 0.32527E-01
rms(prec ) = 0.55170E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5247
2.2511 2.2511 0.9013 1.1101 1.1101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.06236577
-Hartree energ DENC = -2852.97538347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35713736
PAW double counting = 5788.14131357 -5726.74398618
entropy T*S EENTRO = 0.01885262
eigenvalues EBANDS = -568.87620119
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38075033 eV
energy without entropy = -90.39960295 energy(sigma->0) = -90.38703454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3455080E-02 (-0.6971329E-03)
number of electron 50.0000016 magnetization
augmentation part 2.0408350 magnetization
Broyden mixing:
rms(total) = 0.15502E-01 rms(broyden)= 0.15501E-01
rms(prec ) = 0.34401E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5407
2.6880 1.9537 1.0812 1.0812 1.2202 1.2202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.06236577
-Hartree energ DENC = -2854.01503098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31369357
PAW double counting = 5738.54103803 -5677.11259290
entropy T*S EENTRO = 0.01885229
eigenvalues EBANDS = -567.82768238
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38420541 eV
energy without entropy = -90.40305770 energy(sigma->0) = -90.39048951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3369916E-02 (-0.7929660E-03)
number of electron 50.0000015 magnetization
augmentation part 2.0457265 magnetization
Broyden mixing:
rms(total) = 0.13422E-01 rms(broyden)= 0.13411E-01
rms(prec ) = 0.24090E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5301
2.6494 2.6494 0.9650 1.1409 1.1409 1.0824 1.0824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.06236577
-Hartree energ DENC = -2856.43804125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38025852
PAW double counting = 5734.35739401 -5672.91385587
entropy T*S EENTRO = 0.01885620
eigenvalues EBANDS = -565.48970389
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38757533 eV
energy without entropy = -90.40643153 energy(sigma->0) = -90.39386073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.2911805E-02 (-0.1736571E-03)
number of electron 50.0000015 magnetization
augmentation part 2.0445926 magnetization
Broyden mixing:
rms(total) = 0.83371E-02 rms(broyden)= 0.83358E-02
rms(prec ) = 0.15393E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6547
3.3614 2.5566 2.0822 0.9303 1.0855 1.0855 1.0681 1.0681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.06236577
-Hartree energ DENC = -2857.36054304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36244541
PAW double counting = 5712.18129165 -5650.73412671
entropy T*S EENTRO = 0.01873096
eigenvalues EBANDS = -564.55580237
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39048713 eV
energy without entropy = -90.40921809 energy(sigma->0) = -90.39673079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2939821E-02 (-0.1287345E-03)
number of electron 50.0000015 magnetization
augmentation part 2.0432149 magnetization
Broyden mixing:
rms(total) = 0.58966E-02 rms(broyden)= 0.58939E-02
rms(prec ) = 0.94446E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7145
4.3918 2.4171 2.4171 1.1362 1.1362 1.0583 0.8996 0.9873 0.9873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.06236577
-Hartree energ DENC = -2858.84612192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40204481
PAW double counting = 5724.93893157 -5663.49276383
entropy T*S EENTRO = 0.01863555
eigenvalues EBANDS = -563.11167010
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39342695 eV
energy without entropy = -90.41206251 energy(sigma->0) = -90.39963880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2314853E-02 (-0.4227565E-04)
number of electron 50.0000015 magnetization
augmentation part 2.0421560 magnetization
Broyden mixing:
rms(total) = 0.44209E-02 rms(broyden)= 0.44196E-02
rms(prec ) = 0.65872E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7762
5.1878 2.6675 2.3095 1.4944 1.0485 1.0485 1.0766 1.0766 0.9262 0.9262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.06236577
-Hartree energ DENC = -2859.41518945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41723967
PAW double counting = 5730.35401267 -5668.91105913
entropy T*S EENTRO = 0.01864508
eigenvalues EBANDS = -562.55690761
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39574181 eV
energy without entropy = -90.41438689 energy(sigma->0) = -90.40195683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1427902E-02 (-0.6286819E-04)
number of electron 50.0000015 magnetization
augmentation part 2.0439870 magnetization
Broyden mixing:
rms(total) = 0.30636E-02 rms(broyden)= 0.30598E-02
rms(prec ) = 0.43888E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8839
5.9321 2.9957 2.6595 1.8126 1.0195 1.0195 1.1449 1.1449 1.1862 0.9318
0.8767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.06236577
-Hartree energ DENC = -2859.32532887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40101366
PAW double counting = 5724.44020778 -5662.99269771
entropy T*S EENTRO = 0.01865528
eigenvalues EBANDS = -562.63653681
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39716971 eV
energy without entropy = -90.41582499 energy(sigma->0) = -90.40338813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.8568031E-03 (-0.1365650E-04)
number of electron 50.0000015 magnetization
augmentation part 2.0441003 magnetization
Broyden mixing:
rms(total) = 0.22282E-02 rms(broyden)= 0.22279E-02
rms(prec ) = 0.28323E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8846
6.5479 3.1376 2.4818 2.1803 1.0264 1.0264 1.1198 1.1198 1.1344 0.9046
0.9680 0.9680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.06236577
-Hartree energ DENC = -2859.39653551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40101939
PAW double counting = 5726.62878165 -5665.18139358
entropy T*S EENTRO = 0.01862955
eigenvalues EBANDS = -562.56604498
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39802651 eV
energy without entropy = -90.41665606 energy(sigma->0) = -90.40423636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1984440E-03 (-0.6058211E-05)
number of electron 50.0000015 magnetization
augmentation part 2.0438254 magnetization
Broyden mixing:
rms(total) = 0.97357E-03 rms(broyden)= 0.97265E-03
rms(prec ) = 0.13154E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8986
6.7343 3.3053 2.3890 2.3890 1.4952 1.0431 1.0431 1.1760 1.1760 1.0708
1.0708 0.8948 0.8948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.06236577
-Hartree energ DENC = -2859.36004643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39866118
PAW double counting = 5726.64122321 -5665.19383625
entropy T*S EENTRO = 0.01862376
eigenvalues EBANDS = -562.60036738
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39822495 eV
energy without entropy = -90.41684872 energy(sigma->0) = -90.40443287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 538
total energy-change (2. order) :-0.1651577E-03 (-0.2944828E-05)
number of electron 50.0000015 magnetization
augmentation part 2.0434780 magnetization
Broyden mixing:
rms(total) = 0.39500E-03 rms(broyden)= 0.39404E-03
rms(prec ) = 0.59235E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9375
7.3135 4.0344 2.6208 2.3430 1.7309 1.0272 1.0272 1.1151 1.1151 1.0582
1.0582 0.9562 0.8629 0.8629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.06236577
-Hartree energ DENC = -2859.37431985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40004215
PAW double counting = 5728.08062495 -5666.63371253
entropy T*S EENTRO = 0.01861015
eigenvalues EBANDS = -562.58715194
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39839011 eV
energy without entropy = -90.41700026 energy(sigma->0) = -90.40459350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.4584379E-04 (-0.3923452E-06)
number of electron 50.0000015 magnetization
augmentation part 2.0434431 magnetization
Broyden mixing:
rms(total) = 0.47630E-03 rms(broyden)= 0.47625E-03
rms(prec ) = 0.60181E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9316
7.4929 4.1438 2.6244 2.0978 2.0978 1.1058 1.1058 1.0984 1.0984 1.1619
1.1619 0.9805 0.9181 0.9435 0.9435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.06236577
-Hartree energ DENC = -2859.37049449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39991369
PAW double counting = 5728.25339877 -5666.80650730
entropy T*S EENTRO = 0.01861148
eigenvalues EBANDS = -562.59087508
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39843596 eV
energy without entropy = -90.41704744 energy(sigma->0) = -90.40463978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.3210445E-04 (-0.5596609E-06)
number of electron 50.0000015 magnetization
augmentation part 2.0434104 magnetization
Broyden mixing:
rms(total) = 0.52926E-03 rms(broyden)= 0.52915E-03
rms(prec ) = 0.66673E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9649
7.7291 4.3815 2.6660 2.3624 2.3624 1.7487 1.0352 1.0352 1.1083 1.1083
1.0593 1.0593 1.0034 1.0034 0.8880 0.8880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.06236577
-Hartree energ DENC = -2859.37236950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40029263
PAW double counting = 5727.81926384 -5666.37258802
entropy T*S EENTRO = 0.01861869
eigenvalues EBANDS = -562.58920266
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39846806 eV
energy without entropy = -90.41708675 energy(sigma->0) = -90.40467429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.1916784E-04 (-0.4410820E-06)
number of electron 50.0000015 magnetization
augmentation part 2.0434875 magnetization
Broyden mixing:
rms(total) = 0.28620E-03 rms(broyden)= 0.28610E-03
rms(prec ) = 0.35969E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9502
7.7582 4.6759 2.8217 2.8217 2.2135 1.7876 1.0535 1.0535 1.0545 1.0545
1.1063 1.1063 1.0134 1.0134 0.8963 0.8618 0.8618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.06236577
-Hartree energ DENC = -2859.35407779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39931595
PAW double counting = 5726.98223829 -5665.53537333
entropy T*S EENTRO = 0.01861930
eigenvalues EBANDS = -562.60672661
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39848723 eV
energy without entropy = -90.41710653 energy(sigma->0) = -90.40469366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2851095E-05 (-0.3830173E-06)
number of electron 50.0000015 magnetization
augmentation part 2.0434875 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.06236577
-Hartree energ DENC = -2859.34820984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39896459
PAW double counting = 5726.84355262 -5665.39657488
entropy T*S EENTRO = 0.01861662
eigenvalues EBANDS = -562.61235615
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39849008 eV
energy without entropy = -90.41710670 energy(sigma->0) = -90.40469562
--------------------------------------------------------------------------------------------------------
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 -79.6575 2 -79.6599 3 -79.6605 4 -79.6413 5 -93.1081
6 -93.0857 7 -92.9943 8 -92.7704 9 -39.6775 10 -39.6553
11 -39.6283 12 -39.6047 13 -39.5611 14 -39.6434 15 -39.6870
16 -39.6963 17 -39.7864 18 -43.9912
E-fermi : -5.7676 XC(G=0): -2.6552 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2104 2.00000
2 -23.9953 2.00000
3 -23.6543 2.00000
4 -23.3300 2.00000
5 -14.0663 2.00000
6 -13.4111 2.00000
7 -12.6012 2.00000
8 -11.5677 2.00000
9 -10.5245 2.00000
10 -9.8056 2.00000
11 -9.4352 2.00000
12 -9.3304 2.00000
13 -8.9675 2.00000
14 -8.5898 2.00000
15 -8.4829 2.00000
16 -8.1836 2.00000
17 -7.8718 2.00000
18 -7.6123 2.00000
19 -7.0948 2.00000
20 -6.8833 2.00000
21 -6.7457 2.00000
22 -6.4859 2.00000
23 -6.3830 2.00012
24 -6.1366 2.02550
25 -5.9250 1.97331
26 -0.0094 0.00000
27 0.0715 0.00000
28 0.5665 0.00000
29 0.6279 0.00000
30 0.7113 0.00000
31 1.1581 0.00000
32 1.3812 0.00000
33 1.5225 0.00000
34 1.5843 0.00000
35 1.7587 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2109 2.00000
2 -23.9958 2.00000
3 -23.6547 2.00000
4 -23.3305 2.00000
5 -14.0665 2.00000
6 -13.4114 2.00000
7 -12.6016 2.00000
8 -11.5681 2.00000
9 -10.5240 2.00000
10 -9.8058 2.00000
11 -9.4374 2.00000
12 -9.3310 2.00000
13 -8.9674 2.00000
14 -8.5903 2.00000
15 -8.4826 2.00000
16 -8.1835 2.00000
17 -7.8727 2.00000
18 -7.6127 2.00000
19 -7.0976 2.00000
20 -6.8845 2.00000
21 -6.7468 2.00000
22 -6.4869 2.00000
23 -6.3850 2.00011
24 -6.1312 2.02750
25 -5.9303 1.98701
26 0.0789 0.00000
27 0.1174 0.00000
28 0.5368 0.00000
29 0.6759 0.00000
30 0.7562 0.00000
31 0.9209 0.00000
32 1.3005 0.00000
33 1.4390 0.00000
34 1.6555 0.00000
35 1.7375 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2109 2.00000
2 -23.9957 2.00000
3 -23.6547 2.00000
4 -23.3305 2.00000
5 -14.0660 2.00000
6 -13.4112 2.00000
7 -12.6033 2.00000
8 -11.5684 2.00000
9 -10.5213 2.00000
10 -9.8055 2.00000
11 -9.4353 2.00000
12 -9.3346 2.00000
13 -8.9672 2.00000
14 -8.5895 2.00000
15 -8.4862 2.00000
16 -8.1855 2.00000
17 -7.8741 2.00000
18 -7.6115 2.00000
19 -7.0949 2.00000
20 -6.8830 2.00000
21 -6.7436 2.00000
22 -6.4920 2.00000
23 -6.3815 2.00013
24 -6.1370 2.02538
25 -5.9200 1.95941
26 -0.0014 0.00000
27 0.1005 0.00000
28 0.5087 0.00000
29 0.6408 0.00000
30 0.9502 0.00000
31 1.0063 0.00000
32 1.0894 0.00000
33 1.5205 0.00000
34 1.5885 0.00000
35 1.6782 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2110 2.00000
2 -23.9957 2.00000
3 -23.6546 2.00000
4 -23.3305 2.00000
5 -14.0666 2.00000
6 -13.4113 2.00000
7 -12.6017 2.00000
8 -11.5683 2.00000
9 -10.5243 2.00000
10 -9.8063 2.00000
11 -9.4366 2.00000
12 -9.3306 2.00000
13 -8.9674 2.00000
14 -8.5897 2.00000
15 -8.4833 2.00000
16 -8.1842 2.00000
17 -7.8727 2.00000
18 -7.6132 2.00000
19 -7.0972 2.00000
20 -6.8813 2.00000
21 -6.7466 2.00000
22 -6.4871 2.00000
23 -6.3844 2.00012
24 -6.1373 2.02527
25 -5.9263 1.97673
26 0.0803 0.00000
27 0.1141 0.00000
28 0.5034 0.00000
29 0.6682 0.00000
30 0.7253 0.00000
31 1.0452 0.00000
32 1.2231 0.00000
33 1.4771 0.00000
34 1.6294 0.00000
35 1.6637 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2108 2.00000
2 -23.9958 2.00000
3 -23.6548 2.00000
4 -23.3304 2.00000
5 -14.0660 2.00000
6 -13.4111 2.00000
7 -12.6034 2.00000
8 -11.5682 2.00000
9 -10.5205 2.00000
10 -9.8053 2.00000
11 -9.4370 2.00000
12 -9.3347 2.00000
13 -8.9666 2.00000
14 -8.5895 2.00000
15 -8.4855 2.00000
16 -8.1848 2.00000
17 -7.8744 2.00000
18 -7.6111 2.00000
19 -7.0967 2.00000
20 -6.8837 2.00000
21 -6.7436 2.00000
22 -6.4924 2.00000
23 -6.3828 2.00012
24 -6.1306 2.02771
25 -5.9246 1.97239
26 0.0538 0.00000
27 0.1426 0.00000
28 0.5740 0.00000
29 0.6791 0.00000
30 0.8254 0.00000
31 1.0367 0.00000
32 1.1755 0.00000
33 1.3182 0.00000
34 1.5200 0.00000
35 1.6151 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2108 2.00000
2 -23.9958 2.00000
3 -23.6546 2.00000
4 -23.3306 2.00000
5 -14.0660 2.00000
6 -13.4110 2.00000
7 -12.6035 2.00000
8 -11.5686 2.00000
9 -10.5208 2.00000
10 -9.8059 2.00000
11 -9.4361 2.00000
12 -9.3344 2.00000
13 -8.9666 2.00000
14 -8.5889 2.00000
15 -8.4861 2.00000
16 -8.1855 2.00000
17 -7.8744 2.00000
18 -7.6115 2.00000
19 -7.0963 2.00000
20 -6.8806 2.00000
21 -6.7433 2.00000
22 -6.4927 2.00000
23 -6.3824 2.00012
24 -6.1370 2.02538
25 -5.9201 1.95988
26 0.0614 0.00000
27 0.1380 0.00000
28 0.5085 0.00000
29 0.6884 0.00000
30 0.8186 0.00000
31 1.0380 0.00000
32 1.1738 0.00000
33 1.3544 0.00000
34 1.5238 0.00000
35 1.6805 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2109 2.00000
2 -23.9957 2.00000
3 -23.6545 2.00000
4 -23.3306 2.00000
5 -14.0666 2.00000
6 -13.4113 2.00000
7 -12.6018 2.00000
8 -11.5682 2.00000
9 -10.5235 2.00000
10 -9.8061 2.00000
11 -9.4381 2.00000
12 -9.3307 2.00000
13 -8.9668 2.00000
14 -8.5895 2.00000
15 -8.4824 2.00000
16 -8.1836 2.00000
17 -7.8732 2.00000
18 -7.6131 2.00000
19 -7.0993 2.00000
20 -6.8820 2.00000
21 -6.7466 2.00000
22 -6.4876 2.00000
23 -6.3856 2.00011
24 -6.1310 2.02756
25 -5.9304 1.98726
26 0.0919 0.00000
27 0.1975 0.00000
28 0.5918 0.00000
29 0.6534 0.00000
30 0.8153 0.00000
31 0.9694 0.00000
32 1.2337 0.00000
33 1.3228 0.00000
34 1.4623 0.00000
35 1.6473 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2105 2.00000
2 -23.9953 2.00000
3 -23.6542 2.00000
4 -23.3301 2.00000
5 -14.0658 2.00000
6 -13.4108 2.00000
7 -12.6033 2.00000
8 -11.5680 2.00000
9 -10.5198 2.00000
10 -9.8054 2.00000
11 -9.4374 2.00000
12 -9.3342 2.00000
13 -8.9656 2.00000
14 -8.5884 2.00000
15 -8.4850 2.00000
16 -8.1845 2.00000
17 -7.8745 2.00000
18 -7.6107 2.00000
19 -7.0978 2.00000
20 -6.8808 2.00000
21 -6.7427 2.00000
22 -6.4929 2.00000
23 -6.3829 2.00012
24 -6.1300 2.02793
25 -5.9240 1.97080
26 0.1078 0.00000
27 0.1738 0.00000
28 0.5684 0.00000
29 0.6350 0.00000
30 0.9246 0.00000
31 1.1117 0.00000
32 1.1650 0.00000
33 1.3169 0.00000
34 1.4720 0.00000
35 1.6140 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
13.674 -16.755 -0.045 -0.018 0.007 0.056 0.022 -0.008
-16.755 20.558 0.057 0.023 -0.008 -0.072 -0.029 0.011
-0.045 0.057 -10.246 0.017 -0.040 12.655 -0.022 0.053
-0.018 0.023 0.017 -10.248 0.064 -0.022 12.659 -0.085
0.007 -0.008 -0.040 0.064 -10.333 0.053 -0.085 12.772
0.056 -0.072 12.655 -0.022 0.053 -15.551 0.030 -0.071
0.022 -0.029 -0.022 12.659 -0.085 0.030 -15.556 0.114
-0.008 0.011 0.053 -0.085 12.772 -0.071 0.114 -15.708
total augmentation occupancy for first ion, spin component: 1
3.012 0.574 0.156 0.061 -0.022 0.063 0.025 -0.009
0.574 0.140 0.144 0.057 -0.021 0.028 0.011 -0.004
0.156 0.144 2.277 -0.032 0.079 0.285 -0.022 0.054
0.061 0.057 -0.032 2.294 -0.127 -0.022 0.291 -0.088
-0.022 -0.021 0.079 -0.127 2.448 0.054 -0.088 0.404
0.063 0.028 0.285 -0.022 0.054 0.040 -0.007 0.015
0.025 0.011 -0.022 0.291 -0.088 -0.007 0.043 -0.024
-0.009 -0.004 0.054 -0.088 0.404 0.015 -0.024 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -29.11325 1023.75507 -105.58154 -38.68584 -83.83552 -591.25888
Hartree 728.50712 1426.28175 704.58265 -53.98241 -52.62097 -432.98486
E(xc) -204.27784 -203.40550 -204.43098 0.13704 -0.04787 -0.26689
Local -1282.68417 -2997.04054 -1194.46339 103.29235 134.56718 1014.72288
n-local 17.00120 16.55844 15.80247 0.26498 -0.39178 -0.28686
augment 7.43195 6.13709 8.23522 -0.72322 0.11583 0.30210
Kinetic 752.56997 717.19390 765.36344 -10.22619 2.14138 9.55839
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0319629 -2.9867317 -2.9590824 0.0767034 -0.0717514 -0.2141241
in kB -4.8577422 -4.7852739 -4.7409747 0.1228924 -0.1149585 -0.3430648
external PRESSURE = -4.7946636 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
-----------------------------------------------------------------------------------------------
-.405E+02 0.183E+03 0.560E+02 0.432E+02 -.201E+03 -.632E+02 -.275E+01 0.182E+02 0.728E+01 -.120E-03 -.109E-03 0.357E-03
-.362E+02 -.412E+02 0.132E+03 0.247E+02 0.367E+02 -.143E+03 0.115E+02 0.447E+01 0.114E+02 0.664E-03 0.330E-03 0.176E-03
0.178E+02 0.561E+02 -.146E+03 -.530E+01 -.586E+02 0.157E+03 -.125E+02 0.255E+01 -.113E+02 -.443E-03 -.298E-03 0.262E-04
0.105E+03 -.141E+03 0.456E+02 -.130E+03 0.135E+03 -.720E+02 0.254E+02 0.670E+01 0.265E+02 -.443E-03 0.405E-03 0.164E-03
0.110E+03 0.138E+03 -.466E+01 -.113E+03 -.140E+03 0.451E+01 0.276E+01 0.223E+01 0.158E+00 -.753E-03 -.637E-03 0.199E-03
-.164E+03 0.611E+02 0.289E+02 0.167E+03 -.617E+02 -.285E+02 -.355E+01 0.642E+00 -.354E+00 0.104E-02 -.645E-03 0.254E-03
0.850E+02 -.414E+02 -.145E+03 -.867E+02 0.431E+02 0.148E+03 0.166E+01 -.153E+01 -.280E+01 -.353E-03 0.804E-03 -.454E-04
-.361E+02 -.144E+03 0.472E+02 0.361E+02 0.147E+03 -.475E+02 -.425E-01 -.349E+01 0.303E+00 0.209E-04 0.129E-02 0.238E-04
0.911E+01 0.432E+02 -.257E+02 -.911E+01 -.459E+02 0.275E+02 0.145E-01 0.265E+01 -.177E+01 -.702E-04 -.580E-04 0.361E-05
0.445E+02 0.148E+02 0.273E+02 -.470E+02 -.147E+02 -.292E+02 0.249E+01 -.108E+00 0.195E+01 -.284E-04 -.588E-04 0.782E-04
-.321E+02 0.262E+02 0.351E+02 0.335E+02 -.278E+02 -.375E+02 -.143E+01 0.158E+01 0.238E+01 0.675E-04 -.619E-04 -.602E-05
-.436E+02 0.608E+00 -.294E+02 0.455E+02 -.763E-01 0.318E+02 -.192E+01 -.545E+00 -.242E+01 0.758E-04 -.257E-04 0.270E-04
0.485E+02 0.457E+00 -.197E+02 -.517E+02 -.876E+00 0.202E+02 0.313E+01 0.382E+00 -.439E+00 -.817E-05 0.234E-04 0.130E-04
-.110E+02 -.165E+02 -.463E+02 0.125E+02 0.174E+02 0.489E+02 -.150E+01 -.876E+00 -.262E+01 -.310E-04 0.512E-04 0.243E-04
0.268E+02 -.271E+02 0.230E+02 -.297E+02 0.281E+02 -.237E+02 0.292E+01 -.103E+01 0.622E+00 0.487E-04 0.711E-04 0.217E-04
-.269E+02 -.232E+02 0.301E+02 0.289E+02 0.242E+02 -.323E+02 -.199E+01 -.100E+01 0.219E+01 -.260E-04 0.644E-04 0.149E-04
-.235E+02 -.286E+02 -.245E+02 0.244E+02 0.297E+02 0.272E+02 -.932E+00 -.106E+01 -.267E+01 -.243E-04 0.660E-04 -.202E-04
-.506E+02 -.835E+02 -.111E+02 0.561E+02 0.896E+02 0.116E+02 -.554E+01 -.618E+01 -.500E+00 -.293E-03 -.212E-03 -.577E-05
-----------------------------------------------------------------------------------------------
-.177E+02 -.236E+02 -.280E+02 0.711E-14 0.711E-13 0.178E-14 0.177E+02 0.236E+02 0.280E+02 -.678E-03 0.998E-03 0.130E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67544 2.41699 4.82477 -0.052617 -0.021498 -0.010399
5.36195 4.78419 3.73756 0.008132 0.023242 -0.043944
3.26840 3.70744 6.72689 0.016914 -0.004153 0.016227
2.74436 6.28508 6.00060 -0.027479 0.040449 0.042060
3.29346 2.41836 5.71283 0.037110 0.037687 0.010931
5.92092 3.35482 4.31044 0.018542 -0.000619 0.010746
2.60388 5.13804 7.18563 -0.040446 0.094175 0.010036
5.37832 6.43097 3.73103 -0.022041 -0.040491 -0.017660
3.28647 1.18104 6.53383 0.008421 -0.043173 0.011227
2.12043 2.47038 4.79818 -0.007091 -0.002506 -0.034454
6.59064 2.61874 3.20408 -0.011806 0.024901 0.044144
6.83846 3.61767 5.45733 0.018062 -0.014571 -0.024675
1.14421 4.94822 7.39256 0.011497 -0.038090 0.013905
3.31754 5.56471 8.42319 -0.025634 0.010743 -0.022996
4.00790 6.93187 3.43303 0.026896 -0.001453 -0.022818
6.32922 6.91004 2.68948 0.034754 0.025652 -0.013092
5.81689 6.95357 5.06567 -0.019760 -0.005602 -0.004430
3.40236 6.99304 6.08348 0.026546 -0.084695 0.035194
-----------------------------------------------------------------------------------
total drift: 0.007831 0.018591 0.001482
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3984900794 eV
energy without entropy= -90.4171066977 energy(sigma->0) = -90.40469562
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.974 0.005 4.215
2 1.232 2.978 0.005 4.215
3 1.235 2.978 0.005 4.217
4 1.244 2.948 0.010 4.202
5 0.671 0.958 0.308 1.937
6 0.671 0.957 0.309 1.937
7 0.673 0.961 0.300 1.934
8 0.686 0.978 0.204 1.869
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
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 0.151
18 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 161.151
User time (sec): 160.355
System time (sec): 0.796
Elapsed time (sec): 161.345
Maximum memory used (kb): 895300.
Average memory used (kb): N/A
Minor page faults: 129153
Major page faults: 0
Voluntary context switches: 2724