iterations/neb0_image01_iter84_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 00:23:42
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 0.473- 5 1.64 6 1.64
2 0.552 0.475 0.367- 6 1.64 8 1.64
3 0.331 0.380 0.659- 5 1.64 7 1.65
4 0.268 0.644 0.620- 18 0.99 7 1.64
5 0.328 0.249 0.560- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.598 0.332 0.430- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.263 0.516 0.723- 13 1.48 14 1.49 4 1.64 3 1.65
8 0.531 0.638 0.373- 15 1.49 16 1.49 17 1.50 2 1.64
9 0.320 0.126 0.643- 5 1.49
10 0.213 0.260 0.466- 5 1.49
11 0.671 0.257 0.325- 6 1.48
12 0.682 0.356 0.551- 6 1.49
13 0.119 0.489 0.747- 7 1.48
14 0.339 0.547 0.847- 7 1.49
15 0.389 0.670 0.344- 8 1.49
16 0.620 0.703 0.274- 8 1.49
17 0.566 0.690 0.510- 8 1.50
18 0.350 0.698 0.620- 4 0.99
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)
0.467751980 0.241732060 0.473229610
0.551620380 0.475395420 0.367029860
0.331432410 0.379755330 0.659193440
0.268265840 0.643861110 0.620077790
0.328323710 0.249194260 0.559831510
0.598316030 0.331728590 0.430156640
0.263293530 0.515510060 0.722845180
0.530648970 0.638406330 0.373415040
0.319750190 0.126046370 0.642740860
0.213363310 0.259662490 0.465711360
0.671316080 0.256557560 0.324982210
0.682421800 0.356284420 0.550698110
0.119188530 0.489100800 0.747092400
0.339479450 0.546892490 0.846725560
0.388606590 0.670445030 0.344245850
0.620283280 0.703237110 0.273575770
0.565634390 0.690287430 0.509916850
0.350389680 0.698421090 0.619589970
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)
0.46775198 0.24173206 0.47322961
0.55162038 0.47539542 0.36702986
0.33143241 0.37975533 0.65919344
0.26826584 0.64386111 0.62007779
0.32832371 0.24919426 0.55983151
0.59831603 0.33172859 0.43015664
0.26329353 0.51551006 0.72284518
0.53064897 0.63840633 0.37341504
0.31975019 0.12604637 0.64274086
0.21336331 0.25966249 0.46571136
0.67131608 0.25655756 0.32498221
0.68242180 0.35628442 0.55069811
0.11918853 0.48910080 0.74709240
0.33947945 0.54689249 0.84672556
0.38860659 0.67044503 0.34424585
0.62028328 0.70323711 0.27357577
0.56563439 0.69028743 0.50991685
0.35038968 0.69842109 0.61958997
position of ions in cartesian coordinates (Angst):
4.67751980 2.41732060 4.73229610
5.51620380 4.75395420 3.67029860
3.31432410 3.79755330 6.59193440
2.68265840 6.43861110 6.20077790
3.28323710 2.49194260 5.59831510
5.98316030 3.31728590 4.30156640
2.63293530 5.15510060 7.22845180
5.30648970 6.38406330 3.73415040
3.19750190 1.26046370 6.42740860
2.13363310 2.59662490 4.65711360
6.71316080 2.56557560 3.24982210
6.82421800 3.56284420 5.50698110
1.19188530 4.89100800 7.47092400
3.39479450 5.46892490 8.46725560
3.88606590 6.70445030 3.44245850
6.20283280 7.03237110 2.73575770
5.65634390 6.90287430 5.09916850
3.50389680 6.98421090 6.19589970
--------------------------------------------------------------------------------------------------------
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 1343
Maximum index for augmentation-charges 4061 (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) : 0.3664956E+03 (-0.1429631E+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 = 873.82345310
-Hartree energ DENC = -2668.57365894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87095971
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00649928
eigenvalues EBANDS = -271.34345667
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.49561591 eV
energy without entropy = 366.50211519 energy(sigma->0) = 366.49778234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3630633E+03 (-0.3496766E+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 = 873.82345310
-Hartree energ DENC = -2668.57365894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87095971
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00238666
eigenvalues EBANDS = -634.41564078
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.43231774 eV
energy without entropy = 3.42993108 energy(sigma->0) = 3.43152218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9919066E+02 (-0.9885078E+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 = 873.82345310
-Hartree energ DENC = -2668.57365894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87095971
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02009746
eigenvalues EBANDS = -733.62400955
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.75834023 eV
energy without entropy = -95.77843769 energy(sigma->0) = -95.76503939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.4421362E+01 (-0.4412210E+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 = 873.82345310
-Hartree energ DENC = -2668.57365894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87095971
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02588940
eigenvalues EBANDS = -738.05116318
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.17970192 eV
energy without entropy = -100.20559132 energy(sigma->0) = -100.18833172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8783959E-01 (-0.8778703E-01)
number of electron 50.0000121 magnetization
augmentation part 2.6677109 magnetization
Broyden mixing:
rms(total) = 0.22227E+01 rms(broyden)= 0.22217E+01
rms(prec ) = 0.27319E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.82345310
-Hartree energ DENC = -2668.57365894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87095971
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02546178
eigenvalues EBANDS = -738.13857515
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26754152 eV
energy without entropy = -100.29300330 energy(sigma->0) = -100.27602878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8591466E+01 (-0.3108185E+01)
number of electron 50.0000106 magnetization
augmentation part 2.1045299 magnetization
Broyden mixing:
rms(total) = 0.11683E+01 rms(broyden)= 0.11679E+01
rms(prec ) = 0.13014E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1683
1.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.82345310
-Hartree energ DENC = -2771.38222094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.61896042
PAW double counting = 3108.53352213 -3046.94388740
entropy T*S EENTRO = 0.01790606
eigenvalues EBANDS = -631.97895993
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67607537 eV
energy without entropy = -91.69398143 energy(sigma->0) = -91.68204406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8155680E+00 (-0.1811442E+00)
number of electron 50.0000105 magnetization
augmentation part 2.0193190 magnetization
Broyden mixing:
rms(total) = 0.48421E+00 rms(broyden)= 0.48414E+00
rms(prec ) = 0.59032E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2654
1.1345 1.3962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.82345310
-Hartree energ DENC = -2797.40145395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.69574559
PAW double counting = 4734.24909618 -4672.76762190
entropy T*S EENTRO = 0.01669153
eigenvalues EBANDS = -607.11156914
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86050740 eV
energy without entropy = -90.87719892 energy(sigma->0) = -90.86607124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3812967E+00 (-0.5633473E-01)
number of electron 50.0000105 magnetization
augmentation part 2.0422872 magnetization
Broyden mixing:
rms(total) = 0.16696E+00 rms(broyden)= 0.16694E+00
rms(prec ) = 0.22719E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4696
2.2075 1.1006 1.1006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.82345310
-Hartree energ DENC = -2812.51331105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.94341161
PAW double counting = 5458.81235923 -5397.33356890
entropy T*S EENTRO = 0.01627443
eigenvalues EBANDS = -592.86298027
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47921067 eV
energy without entropy = -90.49548509 energy(sigma->0) = -90.48463547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8401646E-01 (-0.1363091E-01)
number of electron 50.0000105 magnetization
augmentation part 2.0455558 magnetization
Broyden mixing:
rms(total) = 0.42961E-01 rms(broyden)= 0.42937E-01
rms(prec ) = 0.85102E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5105
2.3615 1.1094 1.1094 1.4618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.82345310
-Hartree energ DENC = -2828.49154239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.96989512
PAW double counting = 5768.66106272 -5707.23750668
entropy T*S EENTRO = 0.01602722
eigenvalues EBANDS = -577.77173449
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39519420 eV
energy without entropy = -90.41122143 energy(sigma->0) = -90.40053661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.5530783E-02 (-0.4458360E-02)
number of electron 50.0000105 magnetization
augmentation part 2.0347122 magnetization
Broyden mixing:
rms(total) = 0.31343E-01 rms(broyden)= 0.31330E-01
rms(prec ) = 0.53822E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5338
2.2757 2.2757 0.8976 1.1101 1.1101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.82345310
-Hartree energ DENC = -2837.03406352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32749780
PAW double counting = 5803.65599904 -5742.24615958
entropy T*S EENTRO = 0.01576077
eigenvalues EBANDS = -569.56730222
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38966342 eV
energy without entropy = -90.40542419 energy(sigma->0) = -90.39491701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3751864E-02 (-0.6457860E-03)
number of electron 50.0000105 magnetization
augmentation part 2.0363914 magnetization
Broyden mixing:
rms(total) = 0.15127E-01 rms(broyden)= 0.15126E-01
rms(prec ) = 0.33377E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5416
2.6769 1.9706 1.0803 1.0803 1.2209 1.2209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.82345310
-Hartree energ DENC = -2838.30898103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29508734
PAW double counting = 5754.85585131 -5693.41545724
entropy T*S EENTRO = 0.01561979
eigenvalues EBANDS = -568.29413975
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39341528 eV
energy without entropy = -90.40903508 energy(sigma->0) = -90.39862188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.3508291E-02 (-0.6973975E-03)
number of electron 50.0000105 magnetization
augmentation part 2.0409837 magnetization
Broyden mixing:
rms(total) = 0.12451E-01 rms(broyden)= 0.12440E-01
rms(prec ) = 0.22821E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5255
2.6279 2.6279 0.9555 1.1320 1.1320 1.1016 1.1016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.82345310
-Hartree energ DENC = -2840.62173838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35864406
PAW double counting = 5749.72537191 -5688.27061392
entropy T*S EENTRO = 0.01550169
eigenvalues EBANDS = -566.06269324
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39692357 eV
energy without entropy = -90.41242526 energy(sigma->0) = -90.40209080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.2867252E-02 (-0.1222629E-03)
number of electron 50.0000105 magnetization
augmentation part 2.0404570 magnetization
Broyden mixing:
rms(total) = 0.78538E-02 rms(broyden)= 0.78531E-02
rms(prec ) = 0.14739E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6637
3.4474 2.4718 2.0795 0.9277 1.0879 1.0879 1.1039 1.1039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.82345310
-Hartree energ DENC = -2841.53137327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34385870
PAW double counting = 5729.35902482 -5667.90078906
entropy T*S EENTRO = 0.01548568
eigenvalues EBANDS = -565.14460199
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39979083 eV
energy without entropy = -90.41527651 energy(sigma->0) = -90.40495272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2868567E-02 (-0.1630804E-03)
number of electron 50.0000105 magnetization
augmentation part 2.0386031 magnetization
Broyden mixing:
rms(total) = 0.58700E-02 rms(broyden)= 0.58659E-02
rms(prec ) = 0.93514E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7276
4.4228 2.5993 2.2421 1.1395 1.1395 1.0879 0.9152 1.0012 1.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.82345310
-Hartree energ DENC = -2842.98615685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38106733
PAW double counting = 5741.89992356 -5680.44337462
entropy T*S EENTRO = 0.01543890
eigenvalues EBANDS = -563.72816201
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40265939 eV
energy without entropy = -90.41809829 energy(sigma->0) = -90.40780569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.2204778E-02 (-0.4224494E-04)
number of electron 50.0000105 magnetization
augmentation part 2.0377400 magnetization
Broyden mixing:
rms(total) = 0.40968E-02 rms(broyden)= 0.40954E-02
rms(prec ) = 0.61158E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7572
5.1310 2.6674 2.3334 1.0610 1.0610 1.3683 1.0803 1.0803 0.8948 0.8948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.82345310
-Hartree energ DENC = -2843.43047975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38935635
PAW double counting = 5744.69393282 -5683.23976678
entropy T*S EENTRO = 0.01539568
eigenvalues EBANDS = -563.29190678
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40486417 eV
energy without entropy = -90.42025985 energy(sigma->0) = -90.40999606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1181743E-02 (-0.5511699E-04)
number of electron 50.0000105 magnetization
augmentation part 2.0391769 magnetization
Broyden mixing:
rms(total) = 0.33667E-02 rms(broyden)= 0.33635E-02
rms(prec ) = 0.47414E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8415
5.7960 2.9603 2.6014 1.7268 1.1219 1.1219 1.0348 1.0348 0.8831 0.9878
0.9878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.82345310
-Hartree energ DENC = -2843.45260208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38197365
PAW double counting = 5741.63463824 -5680.17721194
entropy T*S EENTRO = 0.01538136
eigenvalues EBANDS = -563.26682944
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40604592 eV
energy without entropy = -90.42142728 energy(sigma->0) = -90.41117304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 820
total energy-change (2. order) :-0.9061005E-03 (-0.1820085E-04)
number of electron 50.0000105 magnetization
augmentation part 2.0393736 magnetization
Broyden mixing:
rms(total) = 0.18494E-02 rms(broyden)= 0.18487E-02
rms(prec ) = 0.24172E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8399
6.4505 3.0601 2.4829 2.0340 0.9821 0.9821 1.1217 1.1217 1.0069 1.0069
0.9737 0.8568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.82345310
-Hartree energ DENC = -2843.50884302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37994312
PAW double counting = 5742.67351911 -5681.21582816
entropy T*S EENTRO = 0.01539215
eigenvalues EBANDS = -563.20973950
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40695202 eV
energy without entropy = -90.42234416 energy(sigma->0) = -90.41208273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1932696E-03 (-0.4312817E-05)
number of electron 50.0000105 magnetization
augmentation part 2.0394146 magnetization
Broyden mixing:
rms(total) = 0.13398E-02 rms(broyden)= 0.13395E-02
rms(prec ) = 0.17725E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9030
6.6266 3.4712 2.5439 2.4194 1.5813 1.1184 1.1184 1.0680 1.0680 0.8990
0.8990 0.9629 0.9629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.82345310
-Hartree energ DENC = -2843.44845575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37611575
PAW double counting = 5741.92528937 -5680.46694910
entropy T*S EENTRO = 0.01538863
eigenvalues EBANDS = -563.26713848
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40714529 eV
energy without entropy = -90.42253392 energy(sigma->0) = -90.41227483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2355219E-03 (-0.5578656E-05)
number of electron 50.0000105 magnetization
augmentation part 2.0389268 magnetization
Broyden mixing:
rms(total) = 0.63352E-03 rms(broyden)= 0.63261E-03
rms(prec ) = 0.85285E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9197
7.2913 3.9936 2.6312 2.3624 1.6486 0.9697 0.9697 1.1087 1.1087 1.0599
1.0599 0.9430 0.8647 0.8647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.82345310
-Hartree energ DENC = -2843.47284518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37783200
PAW double counting = 5743.77580574 -5682.31809171
entropy T*S EENTRO = 0.01538640
eigenvalues EBANDS = -563.24407234
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40738081 eV
energy without entropy = -90.42276720 energy(sigma->0) = -90.41250961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3311234E-04 (-0.3772775E-06)
number of electron 50.0000105 magnetization
augmentation part 2.0389056 magnetization
Broyden mixing:
rms(total) = 0.55016E-03 rms(broyden)= 0.55010E-03
rms(prec ) = 0.70883E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9447
7.4701 4.2485 2.6803 2.3304 2.0252 0.9803 0.9803 1.1226 1.1226 1.1832
1.1832 1.0211 1.0211 0.9197 0.8811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.82345310
-Hartree energ DENC = -2843.46375681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37752503
PAW double counting = 5743.68583438 -5682.22816311
entropy T*S EENTRO = 0.01538460
eigenvalues EBANDS = -563.25284231
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40741392 eV
energy without entropy = -90.42279852 energy(sigma->0) = -90.41254212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 403
total energy-change (2. order) :-0.4461845E-04 (-0.9182629E-06)
number of electron 50.0000105 magnetization
augmentation part 2.0389668 magnetization
Broyden mixing:
rms(total) = 0.15785E-03 rms(broyden)= 0.15738E-03
rms(prec ) = 0.21149E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9608
7.7154 4.6608 2.7532 2.5989 2.0384 1.5185 0.9788 0.9788 1.1190 1.1190
1.1256 1.1256 0.9461 0.9461 0.8740 0.8740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.82345310
-Hartree energ DENC = -2843.45296395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37727663
PAW double counting = 5743.07633415 -5681.61868724
entropy T*S EENTRO = 0.01538177
eigenvalues EBANDS = -563.26340420
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40745854 eV
energy without entropy = -90.42284031 energy(sigma->0) = -90.41258580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1222509E-04 (-0.2986144E-06)
number of electron 50.0000105 magnetization
augmentation part 2.0390189 magnetization
Broyden mixing:
rms(total) = 0.19396E-03 rms(broyden)= 0.19386E-03
rms(prec ) = 0.24646E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9302
7.8131 4.7485 2.7067 2.7067 2.1300 1.7672 0.9930 0.9930 1.0743 1.0743
1.0496 1.0496 1.0172 1.0172 0.9214 0.9214 0.8294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.82345310
-Hartree energ DENC = -2843.44661736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37690880
PAW double counting = 5742.77608148 -5681.31839021
entropy T*S EENTRO = 0.01538144
eigenvalues EBANDS = -563.26943920
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40747076 eV
energy without entropy = -90.42285220 energy(sigma->0) = -90.41259791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3094080E-05 (-0.6436836E-07)
number of electron 50.0000105 magnetization
augmentation part 2.0390189 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.82345310
-Hartree energ DENC = -2843.44612512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37686417
PAW double counting = 5742.76771425 -5681.31002761
entropy T*S EENTRO = 0.01538139
eigenvalues EBANDS = -563.26988522
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40747386 eV
energy without entropy = -90.42285524 energy(sigma->0) = -90.41260099
--------------------------------------------------------------------------------------------------------
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 -79.6508 2 -79.7049 3 -79.6574 4 -79.6683 5 -93.1051
6 -93.0890 7 -92.9732 8 -92.8292 9 -39.6511 10 -39.6302
11 -39.6455 12 -39.6108 13 -39.6212 14 -39.6243 15 -39.7474
16 -39.7537 17 -39.8620 18 -43.8071
E-fermi : -5.7749 XC(G=0): -2.6515 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2052 2.00000
2 -24.0087 2.00000
3 -23.6622 2.00000
4 -23.3271 2.00000
5 -14.0639 2.00000
6 -13.4297 2.00000
7 -12.5766 2.00000
8 -11.5611 2.00000
9 -10.5588 2.00000
10 -9.7781 2.00000
11 -9.4435 2.00000
12 -9.3290 2.00000
13 -8.9906 2.00000
14 -8.6291 2.00000
15 -8.4554 2.00000
16 -8.2196 2.00000
17 -7.8884 2.00000
18 -7.7098 2.00000
19 -7.1031 2.00000
20 -6.9416 2.00000
21 -6.7278 2.00000
22 -6.5375 2.00000
23 -6.3438 2.00043
24 -6.1947 2.01145
25 -5.9389 1.99008
26 -0.0094 0.00000
27 0.0168 0.00000
28 0.5541 0.00000
29 0.6295 0.00000
30 0.7308 0.00000
31 1.1371 0.00000
32 1.3831 0.00000
33 1.5163 0.00000
34 1.6308 0.00000
35 1.6960 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2057 2.00000
2 -24.0093 2.00000
3 -23.6627 2.00000
4 -23.3276 2.00000
5 -14.0641 2.00000
6 -13.4300 2.00000
7 -12.5771 2.00000
8 -11.5615 2.00000
9 -10.5584 2.00000
10 -9.7780 2.00000
11 -9.4456 2.00000
12 -9.3297 2.00000
13 -8.9905 2.00000
14 -8.6296 2.00000
15 -8.4553 2.00000
16 -8.2195 2.00000
17 -7.8896 2.00000
18 -7.7103 2.00000
19 -7.1055 2.00000
20 -6.9431 2.00000
21 -6.7286 2.00000
22 -6.5385 2.00000
23 -6.3460 2.00041
24 -6.1906 2.01231
25 -5.9428 1.99907
26 0.0258 0.00000
27 0.1105 0.00000
28 0.5594 0.00000
29 0.6727 0.00000
30 0.7775 0.00000
31 0.9420 0.00000
32 1.2812 0.00000
33 1.4501 0.00000
34 1.6589 0.00000
35 1.7014 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2057 2.00000
2 -24.0093 2.00000
3 -23.6626 2.00000
4 -23.3275 2.00000
5 -14.0637 2.00000
6 -13.4297 2.00000
7 -12.5786 2.00000
8 -11.5619 2.00000
9 -10.5563 2.00000
10 -9.7783 2.00000
11 -9.4435 2.00000
12 -9.3317 2.00000
13 -8.9903 2.00000
14 -8.6282 2.00000
15 -8.4597 2.00000
16 -8.2216 2.00000
17 -7.8916 2.00000
18 -7.7097 2.00000
19 -7.1022 2.00000
20 -6.9432 2.00000
21 -6.7266 2.00000
22 -6.5408 2.00000
23 -6.3414 2.00046
24 -6.1953 2.01133
25 -5.9334 1.97635
26 -0.0173 0.00000
27 0.0450 0.00000
28 0.5111 0.00000
29 0.6658 0.00000
30 0.9507 0.00000
31 0.9776 0.00000
32 1.1215 0.00000
33 1.4963 0.00000
34 1.5707 0.00000
35 1.7143 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2057 2.00000
2 -24.0092 2.00000
3 -23.6626 2.00000
4 -23.3275 2.00000
5 -14.0642 2.00000
6 -13.4298 2.00000
7 -12.5771 2.00000
8 -11.5619 2.00000
9 -10.5586 2.00000
10 -9.7788 2.00000
11 -9.4451 2.00000
12 -9.3293 2.00000
13 -8.9901 2.00000
14 -8.6287 2.00000
15 -8.4558 2.00000
16 -8.2204 2.00000
17 -7.8895 2.00000
18 -7.7106 2.00000
19 -7.1050 2.00000
20 -6.9402 2.00000
21 -6.7281 2.00000
22 -6.5385 2.00000
23 -6.3458 2.00041
24 -6.1957 2.01126
25 -5.9400 1.99274
26 0.0308 0.00000
27 0.1156 0.00000
28 0.4836 0.00000
29 0.6925 0.00000
30 0.7679 0.00000
31 1.0072 0.00000
32 1.2369 0.00000
33 1.4347 0.00000
34 1.5931 0.00000
35 1.7118 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2057 2.00000
2 -24.0092 2.00000
3 -23.6627 2.00000
4 -23.3274 2.00000
5 -14.0637 2.00000
6 -13.4297 2.00000
7 -12.5788 2.00000
8 -11.5616 2.00000
9 -10.5556 2.00000
10 -9.7778 2.00000
11 -9.4452 2.00000
12 -9.3319 2.00000
13 -8.9897 2.00000
14 -8.6281 2.00000
15 -8.4592 2.00000
16 -8.2208 2.00000
17 -7.8921 2.00000
18 -7.7096 2.00000
19 -7.1041 2.00000
20 -6.9440 2.00000
21 -6.7264 2.00000
22 -6.5411 2.00000
23 -6.3429 2.00044
24 -6.1902 2.01239
25 -5.9367 1.98470
26 0.0114 0.00000
27 0.1103 0.00000
28 0.5880 0.00000
29 0.7208 0.00000
30 0.8410 0.00000
31 1.0304 0.00000
32 1.1994 0.00000
33 1.3016 0.00000
34 1.5412 0.00000
35 1.5679 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2056 2.00000
2 -24.0091 2.00000
3 -23.6627 2.00000
4 -23.3277 2.00000
5 -14.0637 2.00000
6 -13.4295 2.00000
7 -12.5788 2.00000
8 -11.5620 2.00000
9 -10.5558 2.00000
10 -9.7787 2.00000
11 -9.4446 2.00000
12 -9.3316 2.00000
13 -8.9893 2.00000
14 -8.6274 2.00000
15 -8.4598 2.00000
16 -8.2218 2.00000
17 -7.8921 2.00000
18 -7.7100 2.00000
19 -7.1033 2.00000
20 -6.9412 2.00000
21 -6.7260 2.00000
22 -6.5412 2.00000
23 -6.3426 2.00045
24 -6.1954 2.01133
25 -5.9333 1.97596
26 0.0535 0.00000
27 0.0898 0.00000
28 0.5015 0.00000
29 0.7080 0.00000
30 0.8214 0.00000
31 1.0325 0.00000
32 1.1508 0.00000
33 1.3606 0.00000
34 1.4946 0.00000
35 1.7380 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2056 2.00000
2 -24.0092 2.00000
3 -23.6625 2.00000
4 -23.3276 2.00000
5 -14.0642 2.00000
6 -13.4298 2.00000
7 -12.5773 2.00000
8 -11.5617 2.00000
9 -10.5579 2.00000
10 -9.7783 2.00000
11 -9.4466 2.00000
12 -9.3296 2.00000
13 -8.9896 2.00000
14 -8.6286 2.00000
15 -8.4554 2.00000
16 -8.2197 2.00000
17 -7.8901 2.00000
18 -7.7105 2.00000
19 -7.1068 2.00000
20 -6.9410 2.00000
21 -6.7277 2.00000
22 -6.5390 2.00000
23 -6.3473 2.00040
24 -6.1905 2.01231
25 -5.9430 1.99946
26 0.0395 0.00000
27 0.2008 0.00000
28 0.6084 0.00000
29 0.6825 0.00000
30 0.8264 0.00000
31 0.9744 0.00000
32 1.2056 0.00000
33 1.2966 0.00000
34 1.4384 0.00000
35 1.5860 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2052 2.00000
2 -24.0088 2.00000
3 -23.6622 2.00000
4 -23.3272 2.00000
5 -14.0636 2.00000
6 -13.4293 2.00000
7 -12.5786 2.00000
8 -11.5614 2.00000
9 -10.5549 2.00000
10 -9.7778 2.00000
11 -9.4459 2.00000
12 -9.3316 2.00000
13 -8.9883 2.00000
14 -8.6268 2.00000
15 -8.4588 2.00000
16 -8.2207 2.00000
17 -7.8922 2.00000
18 -7.7093 2.00000
19 -7.1047 2.00000
20 -6.9413 2.00000
21 -6.7252 2.00000
22 -6.5413 2.00000
23 -6.3436 2.00044
24 -6.1897 2.01250
25 -5.9361 1.98331
26 0.0649 0.00000
27 0.1568 0.00000
28 0.5849 0.00000
29 0.6512 0.00000
30 0.9397 0.00000
31 1.1076 0.00000
32 1.1689 0.00000
33 1.3072 0.00000
34 1.5019 0.00000
35 1.5607 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.673 -16.752 -0.046 -0.021 0.004 0.058 0.026 -0.006
-16.752 20.556 0.058 0.027 -0.006 -0.074 -0.033 0.007
-0.046 0.058 -10.243 0.011 -0.036 12.651 -0.015 0.048
-0.021 0.027 0.011 -10.243 0.060 -0.015 12.652 -0.081
0.004 -0.006 -0.036 0.060 -10.338 0.048 -0.081 12.779
0.058 -0.074 12.651 -0.015 0.048 -15.546 0.020 -0.065
0.026 -0.033 -0.015 12.652 -0.081 0.020 -15.547 0.109
-0.006 0.007 0.048 -0.081 12.779 -0.065 0.109 -15.717
total augmentation occupancy for first ion, spin component: 1
3.009 0.572 0.161 0.072 -0.015 0.065 0.029 -0.006
0.572 0.140 0.149 0.068 -0.014 0.030 0.013 -0.003
0.161 0.149 2.271 -0.022 0.072 0.282 -0.015 0.050
0.072 0.068 -0.022 2.287 -0.120 -0.015 0.285 -0.083
-0.015 -0.014 0.072 -0.120 2.460 0.050 -0.083 0.412
0.065 0.030 0.282 -0.015 0.050 0.039 -0.004 0.014
0.029 0.013 -0.015 0.285 -0.083 -0.004 0.041 -0.023
-0.006 -0.003 0.050 -0.083 0.412 0.014 -0.023 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 6.22062 988.75812 -121.15735 -60.51020 -31.83814 -581.65616
Hartree 739.21453 1407.26110 696.98775 -60.59672 -15.84680 -424.65150
E(xc) -204.14918 -203.46893 -204.45407 0.06928 -0.00131 -0.28692
Local -1322.35804 -2948.41820 -1172.81194 128.82042 46.05174 995.51880
n-local 17.46308 16.74288 16.02130 0.66505 -0.68855 -0.26220
augment 6.98161 6.41133 8.28701 -0.62904 0.16046 0.38804
Kinetic 745.75983 722.22294 766.90764 -8.10977 1.77955 10.79857
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3345004 -2.9577003 -2.6866099 -0.2909933 -0.3830410 -0.1513765
in kB -5.3424610 -4.7387604 -4.3044255 -0.4662229 -0.6136995 -0.2425319
external PRESSURE = -4.7952156 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
-----------------------------------------------------------------------------------------------
-.322E+02 0.185E+03 0.614E+02 0.340E+02 -.204E+03 -.699E+02 -.184E+01 0.188E+02 0.851E+01 0.767E-04 -.333E-03 0.373E-03
-.584E+02 -.432E+02 0.135E+03 0.534E+02 0.391E+02 -.149E+03 0.504E+01 0.422E+01 0.142E+02 0.444E-03 0.377E-03 0.697E-03
0.137E+02 0.478E+02 -.126E+03 -.932E-01 -.484E+02 0.134E+03 -.136E+02 0.651E+00 -.761E+01 -.269E-03 -.374E-03 0.197E-03
0.110E+03 -.157E+03 0.269E+02 -.142E+03 0.162E+03 -.470E+02 0.324E+02 -.380E+01 0.199E+02 -.302E-03 0.526E-03 0.216E-03
0.116E+03 0.132E+03 -.156E+01 -.119E+03 -.134E+03 0.132E+01 0.277E+01 0.212E+01 0.261E+00 -.372E-03 -.391E-03 0.227E-03
-.162E+03 0.641E+02 0.191E+02 0.166E+03 -.650E+02 -.184E+02 -.353E+01 0.852E+00 -.652E+00 0.685E-03 -.992E-03 0.541E-03
0.793E+02 -.248E+02 -.147E+03 -.808E+02 0.263E+02 0.150E+03 0.147E+01 -.181E+01 -.271E+01 -.185E-03 0.447E-03 0.813E-04
-.211E+02 -.145E+03 0.440E+02 0.204E+02 0.148E+03 -.442E+02 0.771E+00 -.332E+01 0.204E+00 -.166E-03 0.145E-02 0.124E-03
0.118E+02 0.427E+02 -.253E+02 -.120E+02 -.453E+02 0.271E+02 0.183E+00 0.263E+01 -.178E+01 -.502E-04 -.548E-04 0.213E-04
0.443E+02 0.126E+02 0.284E+02 -.467E+02 -.124E+02 -.305E+02 0.243E+01 -.219E+00 0.201E+01 -.303E-04 -.551E-04 0.738E-04
-.336E+02 0.270E+02 0.329E+02 0.352E+02 -.286E+02 -.352E+02 -.158E+01 0.162E+01 0.228E+01 0.604E-04 -.105E-03 0.180E-04
-.419E+02 0.131E+01 -.317E+02 0.437E+02 -.789E+00 0.343E+02 -.177E+01 -.509E+00 -.255E+01 0.604E-04 -.562E-04 0.503E-04
0.479E+02 0.358E+01 -.210E+02 -.510E+02 -.411E+01 0.215E+02 0.311E+01 0.558E+00 -.523E+00 -.163E-04 0.107E-04 0.235E-04
-.129E+02 -.124E+02 -.467E+02 0.145E+02 0.131E+02 0.494E+02 -.161E+01 -.658E+00 -.263E+01 -.981E-05 0.398E-04 0.322E-04
0.300E+02 -.233E+02 0.231E+02 -.331E+02 0.240E+02 -.238E+02 0.306E+01 -.665E+00 0.609E+00 0.362E-04 0.127E-03 0.237E-04
-.246E+02 -.266E+02 0.288E+02 0.265E+02 0.279E+02 -.309E+02 -.188E+01 -.136E+01 0.210E+01 -.344E-04 0.114E-03 0.118E-04
-.215E+02 -.290E+02 -.244E+02 0.222E+02 0.300E+02 0.270E+02 -.766E+00 -.104E+01 -.270E+01 -.424E-04 0.101E-03 -.752E-05
-.632E+02 -.688E+02 -.478E+01 0.691E+02 0.729E+02 0.455E+01 -.642E+01 -.450E+01 0.202E+00 -.196E-03 -.429E-04 0.323E-04
-----------------------------------------------------------------------------------------------
-.182E+02 -.135E+02 -.291E+02 0.853E-13 -.156E-12 0.178E-13 0.182E+02 0.135E+02 0.291E+02 -.310E-03 0.785E-03 0.273E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67752 2.41732 4.73230 -0.007860 -0.004045 -0.014083
5.51620 4.75395 3.67030 0.004475 0.046076 -0.032780
3.31432 3.79755 6.59193 0.010203 0.044253 0.029350
2.68266 6.43861 6.20078 0.583894 0.569566 -0.130060
3.28324 2.49194 5.59832 -0.022644 0.012222 0.014916
5.98316 3.31729 4.30157 0.011353 -0.001599 0.018917
2.63294 5.15510 7.22845 -0.032269 -0.252265 0.149401
5.30649 6.38406 3.73415 0.079506 -0.037957 -0.004488
3.19750 1.26046 6.42741 0.007415 -0.010425 -0.004416
2.13363 2.59662 4.65711 -0.000605 -0.004156 -0.008120
6.71316 2.56558 3.24982 -0.009284 -0.017654 0.011001
6.82422 3.56284 5.50698 0.024561 0.007389 0.000750
1.19189 4.89101 7.47092 -0.016789 0.026125 0.010754
3.39479 5.46892 8.46726 0.000444 -0.026179 0.046588
3.88607 6.70445 3.44246 -0.041178 0.035205 -0.042735
6.20283 7.03237 2.73576 0.003524 0.011922 -0.001063
5.65634 6.90287 5.09917 -0.027081 -0.011649 -0.011108
3.50390 6.98421 6.19590 -0.567666 -0.386828 -0.032824
-----------------------------------------------------------------------------------
total drift: -0.007541 0.014317 0.009835
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4074738576 eV
energy without entropy= -90.4228552432 energy(sigma->0) = -90.41260099
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.972 0.005 4.214
2 1.232 2.980 0.005 4.217
3 1.234 2.977 0.004 4.216
4 1.246 2.938 0.010 4.195
5 0.671 0.957 0.307 1.936
6 0.671 0.958 0.309 1.938
7 0.674 0.965 0.304 1.944
8 0.687 0.978 0.205 1.870
9 0.152 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 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.149 0.005 0.000 0.155
--------------------------------------------------
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): 161.018
User time (sec): 160.194
System time (sec): 0.824
Elapsed time (sec): 161.218
Maximum memory used (kb): 887684.
Average memory used (kb): N/A
Minor page faults: 143682
Major page faults: 0
Voluntary context switches: 3059