iterations/neb0_image03_iter218_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 06:40:13
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 0.457 0.267 0.491- 6 1.63 5 1.64
2 0.533 0.495 0.369- 6 1.64 8 1.65
3 0.305 0.350 0.700- 5 1.64 7 1.65
4 0.317 0.618 0.630- 18 0.98 7 1.68
5 0.324 0.238 0.582- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.583 0.351 0.430- 11 1.48 12 1.49 1 1.63 2 1.64
7 0.257 0.504 0.738- 14 1.48 13 1.49 3 1.65 4 1.68
8 0.564 0.656 0.362- 17 1.48 16 1.49 15 1.49 2 1.65
9 0.341 0.106 0.649- 5 1.49
10 0.206 0.240 0.490- 5 1.49
11 0.641 0.270 0.321- 6 1.48
12 0.683 0.376 0.537- 6 1.49
13 0.108 0.510 0.737- 7 1.49
14 0.317 0.536 0.869- 7 1.48
15 0.437 0.725 0.326- 8 1.49
16 0.665 0.683 0.256- 8 1.49
17 0.615 0.709 0.491- 8 1.48
18 0.258 0.637 0.554- 4 0.98
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)
0.456923090 0.267008340 0.490645360
0.533316860 0.494877130 0.368680640
0.304840310 0.350453040 0.700129310
0.316750200 0.617697740 0.630329850
0.323917410 0.238185050 0.582287300
0.582740950 0.351302700 0.429907890
0.256724270 0.503540990 0.738404910
0.564205620 0.656449090 0.361630820
0.340610430 0.105972290 0.649149830
0.206191770 0.239938420 0.490201560
0.641248760 0.270177460 0.320840310
0.682816540 0.376410960 0.537095840
0.108153550 0.510407050 0.736675480
0.316766630 0.536030020 0.869292580
0.436771410 0.724733670 0.325546030
0.665247270 0.683454470 0.255511910
0.614563620 0.708636770 0.491188150
0.258297490 0.637242880 0.553539910
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)
0.45692309 0.26700834 0.49064536
0.53331686 0.49487713 0.36868064
0.30484031 0.35045304 0.70012931
0.31675020 0.61769774 0.63032985
0.32391741 0.23818505 0.58228730
0.58274095 0.35130270 0.42990789
0.25672427 0.50354099 0.73840491
0.56420562 0.65644909 0.36163082
0.34061043 0.10597229 0.64914983
0.20619177 0.23993842 0.49020156
0.64124876 0.27017746 0.32084031
0.68281654 0.37641096 0.53709584
0.10815355 0.51040705 0.73667548
0.31676663 0.53603002 0.86929258
0.43677141 0.72473367 0.32554603
0.66524727 0.68345447 0.25551191
0.61456362 0.70863677 0.49118815
0.25829749 0.63724288 0.55353991
position of ions in cartesian coordinates (Angst):
4.56923090 2.67008340 4.90645360
5.33316860 4.94877130 3.68680640
3.04840310 3.50453040 7.00129310
3.16750200 6.17697740 6.30329850
3.23917410 2.38185050 5.82287300
5.82740950 3.51302700 4.29907890
2.56724270 5.03540990 7.38404910
5.64205620 6.56449090 3.61630820
3.40610430 1.05972290 6.49149830
2.06191770 2.39938420 4.90201560
6.41248760 2.70177460 3.20840310
6.82816540 3.76410960 5.37095840
1.08153550 5.10407050 7.36675480
3.16766630 5.36030020 8.69292580
4.36771410 7.24733670 3.25546030
6.65247270 6.83454470 2.55511910
6.14563620 7.08636770 4.91188150
2.58297490 6.37242880 5.53539910
--------------------------------------------------------------------------------------------------------
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 4058 (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) : 0.3627802E+03 (-0.1432010E+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 = 847.20414620
-Hartree energ DENC = -2642.97329890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.74456541
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00884768
eigenvalues EBANDS = -273.92889727
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.78018111 eV
energy without entropy = 362.77133343 energy(sigma->0) = 362.77723188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3629179E+03 (-0.3533407E+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 = 847.20414620
-Hartree energ DENC = -2642.97329890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.74456541
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00258448
eigenvalues EBANDS = -636.84054804
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -0.13773286 eV
energy without entropy = -0.14031734 energy(sigma->0) = -0.13859435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9592350E+02 (-0.9560896E+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 = 847.20414620
-Hartree energ DENC = -2642.97329890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.74456541
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02122499
eigenvalues EBANDS = -732.78269029
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.06123460 eV
energy without entropy = -96.08245959 energy(sigma->0) = -96.06830960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4177196E+01 (-0.4165952E+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 = 847.20414620
-Hartree energ DENC = -2642.97329890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.74456541
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02534229
eigenvalues EBANDS = -736.96400379
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23843080 eV
energy without entropy = -100.26377309 energy(sigma->0) = -100.24687823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8283008E-01 (-0.8279974E-01)
number of electron 50.0000006 magnetization
augmentation part 2.6649379 magnetization
Broyden mixing:
rms(total) = 0.22177E+01 rms(broyden)= 0.22167E+01
rms(prec ) = 0.27299E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.20414620
-Hartree energ DENC = -2642.97329890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.74456541
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02499673
eigenvalues EBANDS = -737.04648831
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32126088 eV
energy without entropy = -100.34625761 energy(sigma->0) = -100.32959313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8607234E+01 (-0.3095058E+01)
number of electron 50.0000003 magnetization
augmentation part 2.1023310 magnetization
Broyden mixing:
rms(total) = 0.11683E+01 rms(broyden)= 0.11679E+01
rms(prec ) = 0.13033E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1660
1.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.20414620
-Hartree energ DENC = -2746.11573590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.49904442
PAW double counting = 3099.09366577 -3037.49743282
entropy T*S EENTRO = 0.02924682
eigenvalues EBANDS = -630.56211249
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71402679 eV
energy without entropy = -91.74327361 energy(sigma->0) = -91.72377573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8388746E+00 (-0.1810234E+00)
number of electron 50.0000004 magnetization
augmentation part 2.0151718 magnetization
Broyden mixing:
rms(total) = 0.48543E+00 rms(broyden)= 0.48537E+00
rms(prec ) = 0.59405E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2615
1.1380 1.3850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.20414620
-Hartree energ DENC = -2772.51944284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.59198597
PAW double counting = 4713.80372259 -4652.31171086
entropy T*S EENTRO = 0.02468588
eigenvalues EBANDS = -605.30369036
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87515222 eV
energy without entropy = -90.89983810 energy(sigma->0) = -90.88338085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3976950E+00 (-0.5664356E-01)
number of electron 50.0000004 magnetization
augmentation part 2.0385100 magnetization
Broyden mixing:
rms(total) = 0.16859E+00 rms(broyden)= 0.16857E+00
rms(prec ) = 0.23247E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4654
2.1906 1.1029 1.1029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.20414620
-Hartree energ DENC = -2787.67449738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.83739216
PAW double counting = 5426.38922323 -5364.89682079
entropy T*S EENTRO = 0.02191297
eigenvalues EBANDS = -590.99396486
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47745726 eV
energy without entropy = -90.49937024 energy(sigma->0) = -90.48476159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9367502E-01 (-0.1376181E-01)
number of electron 50.0000004 magnetization
augmentation part 2.0421046 magnetization
Broyden mixing:
rms(total) = 0.44114E-01 rms(broyden)= 0.44091E-01
rms(prec ) = 0.90068E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5263
2.3848 1.1108 1.1108 1.4990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.20414620
-Hartree energ DENC = -2803.89288540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.87427537
PAW double counting = 5725.86268771 -5664.42550329
entropy T*S EENTRO = 0.02061400
eigenvalues EBANDS = -575.66226802
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38378224 eV
energy without entropy = -90.40439624 energy(sigma->0) = -90.39065357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7361079E-02 (-0.5630822E-02)
number of electron 50.0000004 magnetization
augmentation part 2.0302821 magnetization
Broyden mixing:
rms(total) = 0.35340E-01 rms(broyden)= 0.35322E-01
rms(prec ) = 0.59208E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5202
2.2239 2.2239 0.9140 1.1196 1.1196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.20414620
-Hartree energ DENC = -2813.13083085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26666004
PAW double counting = 5765.24674322 -5703.82498049
entropy T*S EENTRO = 0.01887259
eigenvalues EBANDS = -566.79218308
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37642116 eV
energy without entropy = -90.39529376 energy(sigma->0) = -90.38271203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3812607E-02 (-0.9296077E-03)
number of electron 50.0000004 magnetization
augmentation part 2.0338588 magnetization
Broyden mixing:
rms(total) = 0.13860E-01 rms(broyden)= 0.13857E-01
rms(prec ) = 0.34639E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5370
2.6272 1.9809 1.0139 1.1742 1.2130 1.2130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.20414620
-Hartree energ DENC = -2813.68569165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19080215
PAW double counting = 5707.64392977 -5646.18583149
entropy T*S EENTRO = 0.01897582
eigenvalues EBANDS = -566.20171577
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38023377 eV
energy without entropy = -90.39920959 energy(sigma->0) = -90.38655904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3997737E-02 (-0.8647019E-03)
number of electron 50.0000004 magnetization
augmentation part 2.0380694 magnetization
Broyden mixing:
rms(total) = 0.15137E-01 rms(broyden)= 0.15126E-01
rms(prec ) = 0.25978E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5334
2.6753 2.6753 0.9700 1.1609 1.1609 1.0458 1.0458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.20414620
-Hartree energ DENC = -2816.43315229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27206879
PAW double counting = 5706.98712531 -5645.51536362
entropy T*S EENTRO = 0.01885477
eigenvalues EBANDS = -563.55306187
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38423151 eV
energy without entropy = -90.40308628 energy(sigma->0) = -90.39051643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 901
total energy-change (2. order) :-0.2597287E-02 (-0.2078515E-03)
number of electron 50.0000004 magnetization
augmentation part 2.0362066 magnetization
Broyden mixing:
rms(total) = 0.84771E-02 rms(broyden)= 0.84749E-02
rms(prec ) = 0.16095E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6319
3.3397 2.5546 1.9190 0.9122 1.0905 1.0905 1.0741 1.0741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.20414620
-Hartree energ DENC = -2817.39870675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26546062
PAW double counting = 5691.43931421 -5629.96541723
entropy T*S EENTRO = 0.01836428
eigenvalues EBANDS = -562.58514133
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38682879 eV
energy without entropy = -90.40519308 energy(sigma->0) = -90.39295022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3621475E-02 (-0.1736767E-03)
number of electron 50.0000004 magnetization
augmentation part 2.0345357 magnetization
Broyden mixing:
rms(total) = 0.71334E-02 rms(broyden)= 0.71299E-02
rms(prec ) = 0.10662E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6779
4.1911 2.4112 2.4112 1.1419 1.1419 1.0649 0.8589 0.9401 0.9401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.20414620
-Hartree energ DENC = -2818.89582956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30550360
PAW double counting = 5703.27057267 -5641.79695451
entropy T*S EENTRO = 0.01796862
eigenvalues EBANDS = -561.13100849
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39045027 eV
energy without entropy = -90.40841889 energy(sigma->0) = -90.39643981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2232824E-02 (-0.4202650E-04)
number of electron 50.0000004 magnetization
augmentation part 2.0337352 magnetization
Broyden mixing:
rms(total) = 0.63419E-02 rms(broyden)= 0.63413E-02
rms(prec ) = 0.88768E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7204
4.9391 2.5288 2.4441 1.0252 1.0252 1.1269 1.1269 1.1656 0.9114 0.9114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.20414620
-Hartree energ DENC = -2819.43469038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31908314
PAW double counting = 5707.00878776 -5645.53781351
entropy T*S EENTRO = 0.01792360
eigenvalues EBANDS = -560.60527111
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39268309 eV
energy without entropy = -90.41060670 energy(sigma->0) = -90.39865763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1251800E-02 (-0.6093314E-04)
number of electron 50.0000004 magnetization
augmentation part 2.0353585 magnetization
Broyden mixing:
rms(total) = 0.16179E-02 rms(broyden)= 0.16105E-02
rms(prec ) = 0.33385E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8105
5.9245 2.7673 2.4982 1.6910 1.0457 1.0457 1.1070 1.1070 0.8887 0.9201
0.9201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.20414620
-Hartree energ DENC = -2819.35774533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30511005
PAW double counting = 5701.79996962 -5640.32587910
entropy T*S EENTRO = 0.01808690
eigenvalues EBANDS = -560.67277443
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39393489 eV
energy without entropy = -90.41202179 energy(sigma->0) = -90.39996386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1100610E-02 (-0.2069932E-04)
number of electron 50.0000004 magnetization
augmentation part 2.0357092 magnetization
Broyden mixing:
rms(total) = 0.33654E-02 rms(broyden)= 0.33649E-02
rms(prec ) = 0.42250E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7760
6.0760 2.8654 2.2985 1.9752 1.0263 1.0263 1.1628 1.1628 1.0736 0.8774
0.8838 0.8838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.20414620
-Hartree energ DENC = -2819.33252981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29830503
PAW double counting = 5701.06083956 -5639.58671835
entropy T*S EENTRO = 0.01808457
eigenvalues EBANDS = -560.69231390
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39503550 eV
energy without entropy = -90.41312008 energy(sigma->0) = -90.40106369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4430748E-03 (-0.4876031E-05)
number of electron 50.0000004 magnetization
augmentation part 2.0359761 magnetization
Broyden mixing:
rms(total) = 0.24721E-02 rms(broyden)= 0.24719E-02
rms(prec ) = 0.31887E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9059
6.7254 3.6470 2.6199 2.0736 1.7046 1.0783 1.0783 1.1014 1.1014 0.9446
0.9446 0.9234 0.8338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.20414620
-Hartree energ DENC = -2819.27441720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29321173
PAW double counting = 5701.22412956 -5639.74870127
entropy T*S EENTRO = 0.01802118
eigenvalues EBANDS = -560.74701998
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39547858 eV
energy without entropy = -90.41349976 energy(sigma->0) = -90.40148564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.2424477E-03 (-0.1392223E-04)
number of electron 50.0000004 magnetization
augmentation part 2.0351583 magnetization
Broyden mixing:
rms(total) = 0.91937E-03 rms(broyden)= 0.91659E-03
rms(prec ) = 0.11858E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9003
7.2332 3.8882 2.5470 2.3006 1.4794 1.0912 1.0912 1.0590 1.0590 1.1087
1.1087 0.9940 0.9012 0.7425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.20414620
-Hartree energ DENC = -2819.35594494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29837352
PAW double counting = 5705.10386331 -5643.62990274
entropy T*S EENTRO = 0.01796291
eigenvalues EBANDS = -560.66937047
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39572103 eV
energy without entropy = -90.41368394 energy(sigma->0) = -90.40170866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.5724144E-04 (-0.1516793E-05)
number of electron 50.0000004 magnetization
augmentation part 2.0351904 magnetization
Broyden mixing:
rms(total) = 0.69005E-03 rms(broyden)= 0.68993E-03
rms(prec ) = 0.85957E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8845
7.3746 3.9198 2.5000 2.5000 1.6777 1.1212 1.1212 1.1778 1.1778 1.0420
1.0420 1.0947 0.9291 0.7948 0.7948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.20414620
-Hartree energ DENC = -2819.32801284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29685623
PAW double counting = 5704.19215130 -5642.71806842
entropy T*S EENTRO = 0.01799519
eigenvalues EBANDS = -560.69599712
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39577827 eV
energy without entropy = -90.41377346 energy(sigma->0) = -90.40177666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.5457995E-04 (-0.1331528E-05)
number of electron 50.0000004 magnetization
augmentation part 2.0351807 magnetization
Broyden mixing:
rms(total) = 0.44630E-03 rms(broyden)= 0.44603E-03
rms(prec ) = 0.56081E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9268
7.6323 4.3412 2.5738 2.5738 1.8849 1.2621 1.2621 1.0855 1.0855 1.3416
1.1567 1.1567 0.9125 0.9017 0.9017 0.7572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.20414620
-Hartree energ DENC = -2819.32874648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29719464
PAW double counting = 5703.58462040 -5642.11060357
entropy T*S EENTRO = 0.01801724
eigenvalues EBANDS = -560.69561247
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39583285 eV
energy without entropy = -90.41385008 energy(sigma->0) = -90.40183859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1694155E-04 (-0.2914887E-06)
number of electron 50.0000004 magnetization
augmentation part 2.0351820 magnetization
Broyden mixing:
rms(total) = 0.33677E-03 rms(broyden)= 0.33674E-03
rms(prec ) = 0.40472E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9197
7.6856 4.6309 2.6856 2.6474 1.8130 1.8130 1.2816 1.2816 1.1245 1.1245
1.1266 1.1266 0.8775 0.8775 0.8992 0.8992 0.7401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.20414620
-Hartree energ DENC = -2819.33010213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29733631
PAW double counting = 5703.51890977 -5642.04480638
entropy T*S EENTRO = 0.01799643
eigenvalues EBANDS = -560.69448119
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39584979 eV
energy without entropy = -90.41384622 energy(sigma->0) = -90.40184860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.5799055E-05 (-0.3127395E-06)
number of electron 50.0000004 magnetization
augmentation part 2.0351820 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.20414620
-Hartree energ DENC = -2819.32538716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29706086
PAW double counting = 5703.19059994 -5641.71638464
entropy T*S EENTRO = 0.01798862
eigenvalues EBANDS = -560.69903060
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39585559 eV
energy without entropy = -90.41384421 energy(sigma->0) = -90.40185179
--------------------------------------------------------------------------------------------------------
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 -79.6689 2 -79.6097 3 -79.6592 4 -79.6023 5 -93.0986
6 -93.0276 7 -93.0588 8 -92.6467 9 -39.5861 10 -39.5782
11 -39.5855 12 -39.5828 13 -39.7396 14 -39.7438 15 -39.6433
16 -39.5915 17 -39.6232 18 -43.7862
E-fermi : -5.7519 XC(G=0): -2.6711 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1432 2.00000
2 -23.9125 2.00000
3 -23.6197 2.00000
4 -23.3200 2.00000
5 -14.0885 2.00000
6 -13.3038 2.00000
7 -12.4645 2.00000
8 -11.4747 2.00000
9 -10.4587 2.00000
10 -9.8749 2.00000
11 -9.4339 2.00000
12 -9.1696 2.00000
13 -9.0023 2.00000
14 -8.7448 2.00000
15 -8.2655 2.00000
16 -8.0516 2.00000
17 -7.8595 2.00000
18 -7.6387 2.00000
19 -7.2291 2.00000
20 -6.7862 2.00000
21 -6.6255 2.00000
22 -6.4340 2.00002
23 -6.3983 2.00005
24 -6.1276 2.02322
25 -5.9095 1.97389
26 -0.1329 0.00000
27 0.2074 0.00000
28 0.5935 0.00000
29 0.6400 0.00000
30 0.6616 0.00000
31 1.1022 0.00000
32 1.4837 0.00000
33 1.5569 0.00000
34 1.6466 0.00000
35 1.6642 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1435 2.00000
2 -23.9131 2.00000
3 -23.6201 2.00000
4 -23.3205 2.00000
5 -14.0888 2.00000
6 -13.3042 2.00000
7 -12.4650 2.00000
8 -11.4754 2.00000
9 -10.4575 2.00000
10 -9.8762 2.00000
11 -9.4356 2.00000
12 -9.1692 2.00000
13 -9.0020 2.00000
14 -8.7458 2.00000
15 -8.2662 2.00000
16 -8.0519 2.00000
17 -7.8602 2.00000
18 -7.6387 2.00000
19 -7.2304 2.00000
20 -6.7879 2.00000
21 -6.6262 2.00000
22 -6.4367 2.00001
23 -6.3987 2.00005
24 -6.1232 2.02472
25 -5.9151 1.98791
26 -0.0097 0.00000
27 0.2777 0.00000
28 0.5194 0.00000
29 0.6096 0.00000
30 0.7147 0.00000
31 0.9526 0.00000
32 1.2292 0.00000
33 1.4777 0.00000
34 1.6866 0.00000
35 1.7775 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1436 2.00000
2 -23.9131 2.00000
3 -23.6202 2.00000
4 -23.3204 2.00000
5 -14.0885 2.00000
6 -13.3041 2.00000
7 -12.4656 2.00000
8 -11.4753 2.00000
9 -10.4564 2.00000
10 -9.8763 2.00000
11 -9.4371 2.00000
12 -9.1701 2.00000
13 -9.0012 2.00000
14 -8.7425 2.00000
15 -8.2662 2.00000
16 -8.0560 2.00000
17 -7.8623 2.00000
18 -7.6409 2.00000
19 -7.2288 2.00000
20 -6.7870 2.00000
21 -6.6267 2.00000
22 -6.4291 2.00002
23 -6.4012 2.00004
24 -6.1291 2.02272
25 -5.9064 1.96529
26 -0.1088 0.00000
27 0.2796 0.00000
28 0.5171 0.00000
29 0.6324 0.00000
30 0.8987 0.00000
31 1.0264 0.00000
32 1.0878 0.00000
33 1.5646 0.00000
34 1.6373 0.00000
35 1.6748 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1437 2.00000
2 -23.9131 2.00000
3 -23.6202 2.00000
4 -23.3204 2.00000
5 -14.0889 2.00000
6 -13.3039 2.00000
7 -12.4652 2.00000
8 -11.4752 2.00000
9 -10.4587 2.00000
10 -9.8753 2.00000
11 -9.4346 2.00000
12 -9.1712 2.00000
13 -9.0012 2.00000
14 -8.7463 2.00000
15 -8.2638 2.00000
16 -8.0532 2.00000
17 -7.8600 2.00000
18 -7.6403 2.00000
19 -7.2314 2.00000
20 -6.7846 2.00000
21 -6.6259 2.00000
22 -6.4356 2.00001
23 -6.3988 2.00005
24 -6.1287 2.02285
25 -5.9102 1.97565
26 -0.1136 0.00000
27 0.2325 0.00000
28 0.5280 0.00000
29 0.6569 0.00000
30 0.7964 0.00000
31 1.0617 0.00000
32 1.2881 0.00000
33 1.4786 0.00000
34 1.5310 0.00000
35 1.7566 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1437 2.00000
2 -23.9131 2.00000
3 -23.6201 2.00000
4 -23.3204 2.00000
5 -14.0885 2.00000
6 -13.3040 2.00000
7 -12.4657 2.00000
8 -11.4755 2.00000
9 -10.4550 2.00000
10 -9.8771 2.00000
11 -9.4384 2.00000
12 -9.1691 2.00000
13 -9.0003 2.00000
14 -8.7431 2.00000
15 -8.2664 2.00000
16 -8.0558 2.00000
17 -7.8625 2.00000
18 -7.6401 2.00000
19 -7.2293 2.00000
20 -6.7879 2.00000
21 -6.6263 2.00000
22 -6.4309 2.00002
23 -6.4009 2.00004
24 -6.1239 2.02447
25 -5.9112 1.97821
26 0.0012 0.00000
27 0.3221 0.00000
28 0.5247 0.00000
29 0.6547 0.00000
30 0.8052 0.00000
31 1.0206 0.00000
32 1.1589 0.00000
33 1.3281 0.00000
34 1.4180 0.00000
35 1.7107 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1436 2.00000
2 -23.9130 2.00000
3 -23.6202 2.00000
4 -23.3204 2.00000
5 -14.0886 2.00000
6 -13.3038 2.00000
7 -12.4659 2.00000
8 -11.4751 2.00000
9 -10.4561 2.00000
10 -9.8763 2.00000
11 -9.4374 2.00000
12 -9.1711 2.00000
13 -8.9993 2.00000
14 -8.7436 2.00000
15 -8.2639 2.00000
16 -8.0572 2.00000
17 -7.8620 2.00000
18 -7.6418 2.00000
19 -7.2303 2.00000
20 -6.7848 2.00000
21 -6.6263 2.00000
22 -6.4300 2.00002
23 -6.4012 2.00004
24 -6.1294 2.02260
25 -5.9062 1.96461
26 -0.1136 0.00000
27 0.2784 0.00000
28 0.6183 0.00000
29 0.6669 0.00000
30 0.8254 0.00000
31 1.0302 0.00000
32 1.2511 0.00000
33 1.3926 0.00000
34 1.5373 0.00000
35 1.6474 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1436 2.00000
2 -23.9131 2.00000
3 -23.6201 2.00000
4 -23.3204 2.00000
5 -14.0889 2.00000
6 -13.3039 2.00000
7 -12.4653 2.00000
8 -11.4752 2.00000
9 -10.4573 2.00000
10 -9.8760 2.00000
11 -9.4358 2.00000
12 -9.1701 2.00000
13 -9.0004 2.00000
14 -8.7469 2.00000
15 -8.2640 2.00000
16 -8.0531 2.00000
17 -7.8600 2.00000
18 -7.6394 2.00000
19 -7.2319 2.00000
20 -6.7857 2.00000
21 -6.6257 2.00000
22 -6.4378 2.00001
23 -6.3987 2.00005
24 -6.1235 2.02462
25 -5.9150 1.98785
26 -0.0185 0.00000
27 0.2726 0.00000
28 0.5853 0.00000
29 0.6447 0.00000
30 0.8028 0.00000
31 1.0442 0.00000
32 1.2116 0.00000
33 1.3627 0.00000
34 1.4706 0.00000
35 1.7118 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1432 2.00000
2 -23.9127 2.00000
3 -23.6198 2.00000
4 -23.3200 2.00000
5 -14.0885 2.00000
6 -13.3036 2.00000
7 -12.4658 2.00000
8 -11.4748 2.00000
9 -10.4545 2.00000
10 -9.8768 2.00000
11 -9.4383 2.00000
12 -9.1698 2.00000
13 -8.9983 2.00000
14 -8.7437 2.00000
15 -8.2636 2.00000
16 -8.0565 2.00000
17 -7.8619 2.00000
18 -7.6405 2.00000
19 -7.2303 2.00000
20 -6.7854 2.00000
21 -6.6254 2.00000
22 -6.4314 2.00002
23 -6.4005 2.00004
24 -6.1236 2.02456
25 -5.9105 1.97631
26 -0.0135 0.00000
27 0.3078 0.00000
28 0.5648 0.00000
29 0.6978 0.00000
30 0.9066 0.00000
31 1.0868 0.00000
32 1.1912 0.00000
33 1.3411 0.00000
34 1.3820 0.00000
35 1.6892 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
13.680 -16.761 -0.028 -0.015 0.002 0.035 0.019 -0.003
-16.761 20.567 0.036 0.019 -0.003 -0.045 -0.024 0.004
-0.028 0.036 -10.243 0.027 -0.050 12.651 -0.036 0.066
-0.015 0.019 0.027 -10.255 0.068 -0.036 12.667 -0.091
0.002 -0.003 -0.050 0.068 -10.329 0.066 -0.091 12.766
0.035 -0.045 12.651 -0.036 0.066 -15.545 0.048 -0.089
0.019 -0.024 -0.036 12.667 -0.091 0.048 -15.566 0.123
-0.003 0.004 0.066 -0.091 12.766 -0.089 0.123 -15.699
total augmentation occupancy for first ion, spin component: 1
3.029 0.583 0.098 0.049 -0.007 0.039 0.020 -0.003
0.583 0.140 0.091 0.048 -0.008 0.017 0.009 -0.001
0.098 0.091 2.280 -0.055 0.101 0.283 -0.037 0.068
0.049 0.048 -0.055 2.311 -0.137 -0.037 0.301 -0.093
-0.007 -0.008 0.101 -0.137 2.456 0.068 -0.094 0.400
0.039 0.017 0.283 -0.037 0.068 0.040 -0.010 0.019
0.020 0.009 -0.037 0.301 -0.094 -0.010 0.045 -0.026
-0.003 -0.001 0.068 -0.093 0.400 0.019 -0.026 0.074
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -92.49113 875.20154 64.49163 57.20979 -133.07553 -594.91560
Hartree 670.55436 1338.62097 810.13754 26.29798 -68.43579 -446.79658
E(xc) -204.18283 -203.53722 -204.13616 0.08809 -0.22113 -0.21180
Local -1162.88912 -2775.50660 -1454.39872 -81.22785 191.96319 1038.64696
n-local 16.17773 16.52292 17.33562 -0.28057 0.04239 0.80187
augment 7.61021 6.91941 7.09049 -0.02474 0.49008 -0.24026
Kinetic 754.45553 730.99080 748.47767 -2.16904 9.86193 2.68781
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2321922 -3.2551251 -3.4688743 -0.1063476 0.6251390 -0.0275904
in kB -5.1785451 -5.2152876 -5.5577518 -0.1703877 1.0015836 -0.0442047
external PRESSURE = -5.3171948 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
-----------------------------------------------------------------------------------------------
-.349E+02 0.152E+03 0.539E+02 0.357E+02 -.164E+03 -.600E+02 -.101E+01 0.115E+02 0.614E+01 -.136E-03 -.349E-03 -.891E-04
-.140E+02 -.417E+02 0.127E+03 -.186E+01 0.382E+02 -.138E+03 0.158E+02 0.337E+01 0.109E+02 -.173E-03 -.421E-04 -.675E-04
0.468E+02 0.815E+02 -.154E+03 -.410E+02 -.888E+02 0.170E+03 -.593E+01 0.751E+01 -.161E+02 -.270E-03 0.200E-03 0.166E-03
-.952E+01 -.172E+03 -.190E+02 0.435E+02 0.185E+03 0.300E+02 -.345E+02 -.139E+02 -.111E+02 -.189E-03 0.197E-03 0.132E-03
0.944E+02 0.145E+03 0.588E+01 -.970E+02 -.148E+03 -.632E+01 0.258E+01 0.247E+01 0.296E+00 0.100E-02 0.169E-03 -.682E-03
-.154E+03 0.652E+02 0.309E+02 0.158E+03 -.660E+02 -.310E+02 -.404E+01 0.844E+00 0.125E+00 -.125E-02 -.809E-03 0.474E-03
0.949E+02 -.508E+02 -.132E+03 -.970E+02 0.526E+02 0.134E+03 0.238E+01 -.146E+01 -.267E+01 -.238E-03 0.895E-04 0.136E-03
-.501E+02 -.142E+03 0.447E+02 0.509E+02 0.145E+03 -.448E+02 -.961E+00 -.328E+01 -.237E-01 -.174E-03 0.117E-03 0.262E-04
0.322E+01 0.455E+02 -.203E+02 -.286E+01 -.482E+02 0.217E+02 -.360E+00 0.282E+01 -.143E+01 -.246E-04 -.759E-04 0.137E-04
0.436E+02 0.157E+02 0.275E+02 -.461E+02 -.157E+02 -.294E+02 0.244E+01 -.217E-01 0.194E+01 -.273E-04 0.507E-05 -.147E-04
-.296E+02 0.290E+02 0.351E+02 0.309E+02 -.309E+02 -.376E+02 -.127E+01 0.177E+01 0.237E+01 -.185E-04 -.978E-04 -.114E-04
-.445E+02 0.134E+01 -.271E+02 0.467E+02 -.808E+00 0.295E+02 -.212E+01 -.521E+00 -.227E+01 0.284E-04 -.352E-04 0.699E-04
0.493E+02 -.704E+01 -.128E+02 -.525E+02 0.714E+01 0.129E+02 0.315E+01 -.153E+00 0.265E-01 0.191E-06 0.878E-05 0.188E-04
-.727E+01 -.142E+02 -.469E+02 0.863E+01 0.149E+02 0.499E+02 -.134E+01 -.724E+00 -.290E+01 -.461E-04 0.300E-04 0.127E-04
0.241E+02 -.300E+02 0.200E+02 -.268E+02 0.315E+02 -.207E+02 0.264E+01 -.143E+01 0.766E+00 -.743E-04 0.696E-04 0.700E-05
-.292E+02 -.186E+02 0.299E+02 0.313E+02 0.192E+02 -.322E+02 -.210E+01 -.571E+00 0.222E+01 0.211E-04 0.529E-04 -.665E-04
-.237E+02 -.279E+02 -.241E+02 0.248E+02 0.290E+02 0.270E+02 -.104E+01 -.112E+01 -.276E+01 -.394E-04 0.732E-04 0.410E-04
0.617E+02 -.375E+02 0.699E+02 -.658E+02 0.392E+02 -.756E+02 0.451E+01 -.175E+01 0.621E+01 -.860E-04 0.459E-04 -.398E-04
-----------------------------------------------------------------------------------------------
0.212E+02 -.535E+01 0.833E+01 0.568E-13 0.000E+00 0.000E+00 -.212E+02 0.535E+01 -.833E+01 -.170E-02 -.351E-03 0.127E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.56923 2.67008 4.90645 -0.120020 -0.039333 0.105229
5.33317 4.94877 3.68681 -0.020125 -0.093041 -0.009019
3.04840 3.50453 7.00129 -0.065006 0.201855 0.070895
3.16750 6.17698 6.30330 -0.593353 -0.282744 -0.119900
3.23917 2.38185 5.82287 0.024092 -0.139972 -0.146842
5.82741 3.51303 4.29908 0.081629 -0.002354 0.041373
2.56724 5.03541 7.38405 0.325345 0.282535 -0.543518
5.64206 6.56449 3.61631 -0.116890 0.112095 -0.093684
3.40610 1.05972 6.49150 -0.004248 0.096072 -0.056392
2.06192 2.39938 4.90202 0.020731 0.001096 0.074511
6.41249 2.70177 3.20840 0.021273 -0.064569 -0.107724
6.82817 3.76411 5.37096 0.031323 0.011682 0.089776
1.08154 5.10407 7.36675 -0.074857 -0.048540 0.044304
3.16767 5.36030 8.69293 0.014415 0.024033 0.095693
4.36771 7.24734 3.25546 -0.023312 0.031301 0.011883
6.65247 6.83454 2.55512 0.045072 0.006096 -0.046629
6.14564 7.08637 4.91188 0.051490 0.004025 0.114790
2.58297 6.37243 5.53540 0.402441 -0.100235 0.475254
-----------------------------------------------------------------------------------
total drift: 0.010623 0.002067 -0.002688
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3958555882 eV
energy without entropy= -90.4138442059 energy(sigma->0) = -90.40185179
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.985 0.004 4.221
2 1.235 2.975 0.005 4.215
3 1.236 2.973 0.005 4.214
4 1.248 2.922 0.010 4.180
5 0.669 0.954 0.309 1.932
6 0.670 0.965 0.316 1.951
7 0.675 0.952 0.287 1.914
8 0.688 0.983 0.205 1.875
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.151 0.005 0.000 0.156
--------------------------------------------------
tot 9.17 15.72 1.14 26.03
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): 161.101
User time (sec): 160.253
System time (sec): 0.848
Elapsed time (sec): 161.298
Maximum memory used (kb): 891004.
Average memory used (kb): N/A
Minor page faults: 148040
Major page faults: 0
Voluntary context switches: 2439