iterations/neb0_image03_iter164_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 04:08:23
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.460 0.259 0.493- 6 1.63 5 1.64
2 0.528 0.492 0.374- 6 1.64 8 1.65
3 0.309 0.350 0.699- 7 1.64 5 1.65
4 0.324 0.607 0.615- 18 0.97 7 1.65
5 0.325 0.235 0.582- 9 1.48 10 1.48 1 1.64 3 1.65
6 0.582 0.349 0.433- 11 1.49 12 1.49 1 1.63 2 1.64
7 0.263 0.505 0.729- 14 1.49 13 1.50 3 1.64 4 1.65
8 0.557 0.654 0.366- 17 1.49 16 1.50 15 1.50 2 1.65
9 0.338 0.102 0.648- 5 1.48
10 0.207 0.240 0.492- 5 1.48
11 0.641 0.272 0.319- 6 1.49
12 0.684 0.374 0.539- 6 1.49
13 0.114 0.517 0.726- 7 1.50
14 0.321 0.539 0.862- 7 1.49
15 0.428 0.723 0.329- 8 1.50
16 0.659 0.681 0.260- 8 1.50
17 0.608 0.708 0.495- 8 1.49
18 0.262 0.665 0.569- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.459847370 0.259118610 0.493201560
0.527674370 0.492111070 0.374257700
0.309266380 0.350371980 0.698998330
0.324316490 0.606584410 0.614621520
0.324926210 0.234646500 0.582404940
0.582035590 0.348849460 0.432551220
0.263432620 0.505032640 0.729355560
0.556527740 0.654262750 0.366103120
0.337698750 0.102442120 0.648389730
0.207437790 0.239862720 0.492004340
0.640898650 0.272428390 0.319312490
0.683951890 0.374182740 0.538872530
0.114174920 0.516945030 0.725861360
0.321419370 0.538691110 0.862439120
0.428181310 0.722503350 0.328741160
0.659110080 0.680818640 0.260083660
0.607623940 0.708464810 0.495240360
0.261562730 0.665201720 0.568619090
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)
0.45984737 0.25911861 0.49320156
0.52767437 0.49211107 0.37425770
0.30926638 0.35037198 0.69899833
0.32431649 0.60658441 0.61462152
0.32492621 0.23464650 0.58240494
0.58203559 0.34884946 0.43255122
0.26343262 0.50503264 0.72935556
0.55652774 0.65426275 0.36610312
0.33769875 0.10244212 0.64838973
0.20743779 0.23986272 0.49200434
0.64089865 0.27242839 0.31931249
0.68395189 0.37418274 0.53887253
0.11417492 0.51694503 0.72586136
0.32141937 0.53869111 0.86243912
0.42818131 0.72250335 0.32874116
0.65911008 0.68081864 0.26008366
0.60762394 0.70846481 0.49524036
0.26156273 0.66520172 0.56861909
position of ions in cartesian coordinates (Angst):
4.59847370 2.59118610 4.93201560
5.27674370 4.92111070 3.74257700
3.09266380 3.50371980 6.98998330
3.24316490 6.06584410 6.14621520
3.24926210 2.34646500 5.82404940
5.82035590 3.48849460 4.32551220
2.63432620 5.05032640 7.29355560
5.56527740 6.54262750 3.66103120
3.37698750 1.02442120 6.48389730
2.07437790 2.39862720 4.92004340
6.40898650 2.72428390 3.19312490
6.83951890 3.74182740 5.38872530
1.14174920 5.16945030 7.25861360
3.21419370 5.38691110 8.62439120
4.28181310 7.22503350 3.28741160
6.59110080 6.80818640 2.60083660
6.07623940 7.08464810 4.95240360
2.61562730 6.65201720 5.68619090
--------------------------------------------------------------------------------------------------------
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 1346
Maximum index for augmentation-charges 4071 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3647267E+03 (-0.1432271E+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 = 892.14825430
-Hartree energ DENC = -2686.58165647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83114880
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00611261
eigenvalues EBANDS = -273.38978235
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.72666967 eV
energy without entropy = 364.73278228 energy(sigma->0) = 364.72870720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3644850E+03 (-0.3541262E+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 = 892.14825430
-Hartree energ DENC = -2686.58165647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83114880
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00347309
eigenvalues EBANDS = -637.88433419
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.24170354 eV
energy without entropy = 0.23823044 energy(sigma->0) = 0.24054584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9639987E+02 (-0.9610221E+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 = 892.14825430
-Hartree energ DENC = -2686.58165647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83114880
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02737568
eigenvalues EBANDS = -734.30810836
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.15816805 eV
energy without entropy = -96.18554373 energy(sigma->0) = -96.16729328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4085188E+01 (-0.4075235E+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 = 892.14825430
-Hartree energ DENC = -2686.58165647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83114880
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03077534
eigenvalues EBANDS = -738.39669576
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24335578 eV
energy without entropy = -100.27413113 energy(sigma->0) = -100.25361423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.7993101E-01 (-0.7989432E-01)
number of electron 50.0000109 magnetization
augmentation part 2.6726234 magnetization
Broyden mixing:
rms(total) = 0.22241E+01 rms(broyden)= 0.22231E+01
rms(prec ) = 0.27352E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.14825430
-Hartree energ DENC = -2686.58165647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83114880
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03056594
eigenvalues EBANDS = -738.47641736
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32328679 eV
energy without entropy = -100.35385273 energy(sigma->0) = -100.33347544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8618355E+01 (-0.3090061E+01)
number of electron 50.0000094 magnetization
augmentation part 2.1120521 magnetization
Broyden mixing:
rms(total) = 0.11685E+01 rms(broyden)= 0.11681E+01
rms(prec ) = 0.13039E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1707
1.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.14825430
-Hartree energ DENC = -2789.99474908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.57062401
PAW double counting = 3108.30378247 -3046.71850117
entropy T*S EENTRO = 0.03023955
eigenvalues EBANDS = -631.67973352
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70493224 eV
energy without entropy = -91.73517179 energy(sigma->0) = -91.71501209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8395192E+00 (-0.1817727E+00)
number of electron 50.0000092 magnetization
augmentation part 2.0249766 magnetization
Broyden mixing:
rms(total) = 0.48310E+00 rms(broyden)= 0.48303E+00
rms(prec ) = 0.59200E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2641
1.1359 1.3922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.14825430
-Hartree energ DENC = -2816.90082675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.68114690
PAW double counting = 4738.61801476 -4677.14672656
entropy T*S EENTRO = 0.02855288
eigenvalues EBANDS = -605.92897973
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86541300 eV
energy without entropy = -90.89396588 energy(sigma->0) = -90.87493063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3967125E+00 (-0.5448043E-01)
number of electron 50.0000092 magnetization
augmentation part 2.0469908 magnetization
Broyden mixing:
rms(total) = 0.16786E+00 rms(broyden)= 0.16785E+00
rms(prec ) = 0.23290E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4644
2.1873 1.1030 1.1030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.14825430
-Hartree energ DENC = -2832.39751126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.92836221
PAW double counting = 5456.65864150 -5395.19244378
entropy T*S EENTRO = 0.02682664
eigenvalues EBANDS = -591.27598136
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46870055 eV
energy without entropy = -90.49552719 energy(sigma->0) = -90.47764276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9590101E-01 (-0.1389384E-01)
number of electron 50.0000092 magnetization
augmentation part 2.0511734 magnetization
Broyden mixing:
rms(total) = 0.43416E-01 rms(broyden)= 0.43392E-01
rms(prec ) = 0.90400E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4837
2.3541 1.1201 1.1201 1.3403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.14825430
-Hartree energ DENC = -2848.60844420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95494876
PAW double counting = 5759.03430036 -5697.62336078
entropy T*S EENTRO = 0.02643146
eigenvalues EBANDS = -575.94008063
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37279954 eV
energy without entropy = -90.39923100 energy(sigma->0) = -90.38161002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7954877E-02 (-0.4297077E-02)
number of electron 50.0000091 magnetization
augmentation part 2.0407100 magnetization
Broyden mixing:
rms(total) = 0.32615E-01 rms(broyden)= 0.32602E-01
rms(prec ) = 0.58997E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6045
2.3738 2.3738 0.9480 1.1633 1.1633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.14825430
-Hartree energ DENC = -2857.11598599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31123329
PAW double counting = 5793.24566865 -5731.84948603
entropy T*S EENTRO = 0.02655396
eigenvalues EBANDS = -567.76623403
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36484466 eV
energy without entropy = -90.39139862 energy(sigma->0) = -90.37369598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.4962296E-02 (-0.1073150E-02)
number of electron 50.0000092 magnetization
augmentation part 2.0466479 magnetization
Broyden mixing:
rms(total) = 0.14819E-01 rms(broyden)= 0.14808E-01
rms(prec ) = 0.32979E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5346
2.4882 2.4882 1.1681 1.1681 0.8960 0.9994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.14825430
-Hartree energ DENC = -2859.11065708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26586309
PAW double counting = 5727.57569734 -5666.13479563
entropy T*S EENTRO = 0.02671479
eigenvalues EBANDS = -565.77603497
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36980696 eV
energy without entropy = -90.39652175 energy(sigma->0) = -90.37871189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1856097E-02 (-0.3006915E-03)
number of electron 50.0000092 magnetization
augmentation part 2.0464127 magnetization
Broyden mixing:
rms(total) = 0.13296E-01 rms(broyden)= 0.13294E-01
rms(prec ) = 0.24917E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5221
2.8121 2.4953 0.9084 1.1486 1.1486 1.0706 1.0706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.14825430
-Hartree energ DENC = -2861.32127152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34087572
PAW double counting = 5735.20907472 -5673.76595685
entropy T*S EENTRO = 0.02662489
eigenvalues EBANDS = -563.64441551
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37166305 eV
energy without entropy = -90.39828794 energy(sigma->0) = -90.38053802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3714256E-02 (-0.3114460E-03)
number of electron 50.0000092 magnetization
augmentation part 2.0431827 magnetization
Broyden mixing:
rms(total) = 0.72096E-02 rms(broyden)= 0.72015E-02
rms(prec ) = 0.15213E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6510
3.4741 2.3299 2.3299 1.1449 1.1449 0.9476 0.9185 0.9185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.14825430
-Hartree energ DENC = -2863.03843200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38295234
PAW double counting = 5738.93199141 -5677.48829410
entropy T*S EENTRO = 0.02656042
eigenvalues EBANDS = -561.97356088
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37537731 eV
energy without entropy = -90.40193773 energy(sigma->0) = -90.38423078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3849853E-02 (-0.1071066E-03)
number of electron 50.0000092 magnetization
augmentation part 2.0434155 magnetization
Broyden mixing:
rms(total) = 0.62891E-02 rms(broyden)= 0.62881E-02
rms(prec ) = 0.98858E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7273
4.4715 2.4525 2.4525 1.1869 1.1869 0.9877 0.8883 0.9598 0.9598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.14825430
-Hartree energ DENC = -2864.21683003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39782080
PAW double counting = 5737.39625238 -5675.94632267
entropy T*S EENTRO = 0.02655325
eigenvalues EBANDS = -560.82010639
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37922716 eV
energy without entropy = -90.40578041 energy(sigma->0) = -90.38807824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1966404E-02 (-0.4494001E-04)
number of electron 50.0000092 magnetization
augmentation part 2.0435595 magnetization
Broyden mixing:
rms(total) = 0.25652E-02 rms(broyden)= 0.25636E-02
rms(prec ) = 0.51249E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8101
5.4656 2.6666 2.2685 1.5001 1.1473 1.1473 0.9484 0.9484 1.0042 1.0042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.14825430
-Hartree energ DENC = -2864.52238904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39625400
PAW double counting = 5733.17142790 -5671.72247243
entropy T*S EENTRO = 0.02655891
eigenvalues EBANDS = -560.51397841
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38119356 eV
energy without entropy = -90.40775247 energy(sigma->0) = -90.39004653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.1834808E-02 (-0.4501259E-04)
number of electron 50.0000092 magnetization
augmentation part 2.0445201 magnetization
Broyden mixing:
rms(total) = 0.33068E-02 rms(broyden)= 0.33044E-02
rms(prec ) = 0.46948E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7888
5.7708 2.7964 2.2674 1.5440 1.0306 1.0306 1.1367 1.1367 0.9669 0.9983
0.9983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.14825430
-Hartree energ DENC = -2864.41328039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38046848
PAW double counting = 5729.11967477 -5667.66964143
entropy T*S EENTRO = 0.02660348
eigenvalues EBANDS = -560.61025878
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38302837 eV
energy without entropy = -90.40963186 energy(sigma->0) = -90.39189620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.6159425E-03 (-0.9008821E-05)
number of electron 50.0000092 magnetization
augmentation part 2.0443804 magnetization
Broyden mixing:
rms(total) = 0.17003E-02 rms(broyden)= 0.16998E-02
rms(prec ) = 0.25865E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7962
6.1709 2.8987 2.1607 2.1607 1.0874 1.0874 1.1839 1.1839 0.9773 0.8581
0.8928 0.8928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.14825430
-Hartree energ DENC = -2864.44278177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37970600
PAW double counting = 5730.94163429 -5669.49197891
entropy T*S EENTRO = 0.02660230
eigenvalues EBANDS = -560.58023173
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38364432 eV
energy without entropy = -90.41024662 energy(sigma->0) = -90.39251175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.4435542E-03 (-0.9855244E-05)
number of electron 50.0000092 magnetization
augmentation part 2.0442765 magnetization
Broyden mixing:
rms(total) = 0.10778E-02 rms(broyden)= 0.10765E-02
rms(prec ) = 0.16128E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8535
6.6760 3.4182 2.5718 2.1227 1.0655 1.0655 1.1363 1.1363 1.1720 0.9407
0.9216 0.9346 0.9346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.14825430
-Hartree energ DENC = -2864.43216698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37803082
PAW double counting = 5732.19937145 -5670.74995475
entropy T*S EENTRO = 0.02658715
eigenvalues EBANDS = -560.58936106
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38408787 eV
energy without entropy = -90.41067502 energy(sigma->0) = -90.39295025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 533
total energy-change (2. order) :-0.2259802E-03 (-0.2610617E-05)
number of electron 50.0000092 magnetization
augmentation part 2.0441054 magnetization
Broyden mixing:
rms(total) = 0.48400E-03 rms(broyden)= 0.48349E-03
rms(prec ) = 0.75085E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9172
7.2074 3.9497 2.6181 2.1815 1.7141 1.0745 1.0745 1.1637 1.1637 0.9382
0.9382 1.0280 0.8948 0.8948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.14825430
-Hartree energ DENC = -2864.49419141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38104515
PAW double counting = 5734.07024570 -5672.62160114
entropy T*S EENTRO = 0.02658703
eigenvalues EBANDS = -560.52980468
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38431385 eV
energy without entropy = -90.41090088 energy(sigma->0) = -90.39317619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1206882E-03 (-0.1428619E-05)
number of electron 50.0000092 magnetization
augmentation part 2.0440677 magnetization
Broyden mixing:
rms(total) = 0.29926E-03 rms(broyden)= 0.29910E-03
rms(prec ) = 0.43860E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9552
7.5261 4.3928 2.6973 2.3491 1.8794 1.0811 1.0811 1.3356 0.9666 0.9666
1.1215 1.1215 0.9092 0.9498 0.9498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.14825430
-Hartree energ DENC = -2864.47924772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38044148
PAW double counting = 5733.94235864 -5672.49355906
entropy T*S EENTRO = 0.02658902
eigenvalues EBANDS = -560.54442240
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38443454 eV
energy without entropy = -90.41102356 energy(sigma->0) = -90.39329755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.5535261E-04 (-0.7889712E-06)
number of electron 50.0000092 magnetization
augmentation part 2.0440991 magnetization
Broyden mixing:
rms(total) = 0.11632E-03 rms(broyden)= 0.11617E-03
rms(prec ) = 0.17650E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9812
7.7252 4.7017 2.6896 2.6896 1.8550 1.8550 1.0836 1.0836 1.1473 1.1473
0.9630 0.9630 0.9556 0.9556 0.9417 0.9417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.14825430
-Hartree energ DENC = -2864.45863301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37961505
PAW double counting = 5733.47779495 -5672.02884611
entropy T*S EENTRO = 0.02659016
eigenvalues EBANDS = -560.56441642
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38448989 eV
energy without entropy = -90.41108005 energy(sigma->0) = -90.39335328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1697030E-04 (-0.3193885E-06)
number of electron 50.0000092 magnetization
augmentation part 2.0441354 magnetization
Broyden mixing:
rms(total) = 0.17529E-03 rms(broyden)= 0.17522E-03
rms(prec ) = 0.22696E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9399
7.7565 4.8197 2.8155 2.5396 2.0287 1.0886 1.0886 1.3324 1.3324 0.9649
0.9649 1.1553 1.1553 1.0517 1.0517 0.9163 0.9163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.14825430
-Hartree energ DENC = -2864.45472859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37940756
PAW double counting = 5733.13337332 -5671.68437856
entropy T*S EENTRO = 0.02659005
eigenvalues EBANDS = -560.56817614
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38450686 eV
energy without entropy = -90.41109692 energy(sigma->0) = -90.39337021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1655559E-05 (-0.6099010E-07)
number of electron 50.0000092 magnetization
augmentation part 2.0441354 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.14825430
-Hartree energ DENC = -2864.46106335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37975448
PAW double counting = 5733.22744698 -5671.77851952
entropy T*S EENTRO = 0.02658995
eigenvalues EBANDS = -560.56212256
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38450852 eV
energy without entropy = -90.41109847 energy(sigma->0) = -90.39337183
--------------------------------------------------------------------------------------------------------
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 -79.7275 2 -79.5988 3 -79.5679 4 -79.6273 5 -93.1212
6 -93.0738 7 -92.9096 8 -92.6672 9 -39.7339 10 -39.6979
11 -39.5694 12 -39.6315 13 -39.4563 14 -39.4290 15 -39.6073
16 -39.5342 17 -39.5984 18 -43.9675
E-fermi : -5.7737 XC(G=0): -2.6634 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2092 2.00000
2 -23.9938 2.00000
3 -23.6045 2.00000
4 -23.3119 2.00000
5 -14.0802 2.00000
6 -13.2781 2.00000
7 -12.5184 2.00000
8 -11.4869 2.00000
9 -10.4567 2.00000
10 -9.9053 2.00000
11 -9.4290 2.00000
12 -9.2021 2.00000
13 -8.9773 2.00000
14 -8.7647 2.00000
15 -8.2179 2.00000
16 -8.0837 2.00000
17 -7.8346 2.00000
18 -7.4670 2.00000
19 -7.2113 2.00000
20 -6.9427 2.00000
21 -6.6770 2.00000
22 -6.3881 2.00012
23 -6.2846 2.00181
24 -6.0284 2.07023
25 -5.9130 1.91752
26 -0.0716 0.00000
27 0.1989 0.00000
28 0.5588 0.00000
29 0.6305 0.00000
30 0.7798 0.00000
31 1.1547 0.00000
32 1.4386 0.00000
33 1.5023 0.00000
34 1.6533 0.00000
35 1.6714 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2097 2.00000
2 -23.9943 2.00000
3 -23.6051 2.00000
4 -23.3124 2.00000
5 -14.0804 2.00000
6 -13.2784 2.00000
7 -12.5189 2.00000
8 -11.4874 2.00000
9 -10.4555 2.00000
10 -9.9065 2.00000
11 -9.4310 2.00000
12 -9.2020 2.00000
13 -8.9764 2.00000
14 -8.7656 2.00000
15 -8.2185 2.00000
16 -8.0841 2.00000
17 -7.8353 2.00000
18 -7.4671 2.00000
19 -7.2130 2.00000
20 -6.9443 2.00000
21 -6.6777 2.00000
22 -6.3891 2.00012
23 -6.2859 2.00176
24 -6.0232 2.07076
25 -5.9202 1.94142
26 0.0767 0.00000
27 0.2604 0.00000
28 0.5052 0.00000
29 0.6089 0.00000
30 0.7456 0.00000
31 0.9672 0.00000
32 1.2877 0.00000
33 1.4375 0.00000
34 1.6608 0.00000
35 1.7342 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2098 2.00000
2 -23.9944 2.00000
3 -23.6050 2.00000
4 -23.3124 2.00000
5 -14.0800 2.00000
6 -13.2783 2.00000
7 -12.5200 2.00000
8 -11.4876 2.00000
9 -10.4535 2.00000
10 -9.9066 2.00000
11 -9.4318 2.00000
12 -9.2050 2.00000
13 -8.9760 2.00000
14 -8.7619 2.00000
15 -8.2189 2.00000
16 -8.0865 2.00000
17 -7.8364 2.00000
18 -7.4686 2.00000
19 -7.2109 2.00000
20 -6.9467 2.00000
21 -6.6762 2.00000
22 -6.3890 2.00012
23 -6.2811 2.00196
24 -6.0293 2.07010
25 -5.9122 1.91473
26 -0.0286 0.00000
27 0.2441 0.00000
28 0.4871 0.00000
29 0.6651 0.00000
30 0.9363 0.00000
31 1.0357 0.00000
32 1.1265 0.00000
33 1.5783 0.00000
34 1.6329 0.00000
35 1.6903 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2099 2.00000
2 -23.9943 2.00000
3 -23.6050 2.00000
4 -23.3123 2.00000
5 -14.0805 2.00000
6 -13.2781 2.00000
7 -12.5190 2.00000
8 -11.4875 2.00000
9 -10.4566 2.00000
10 -9.9058 2.00000
11 -9.4298 2.00000
12 -9.2033 2.00000
13 -8.9760 2.00000
14 -8.7667 2.00000
15 -8.2160 2.00000
16 -8.0862 2.00000
17 -7.8350 2.00000
18 -7.4675 2.00000
19 -7.2139 2.00000
20 -6.9431 2.00000
21 -6.6760 2.00000
22 -6.3888 2.00012
23 -6.2856 2.00177
24 -6.0297 2.07004
25 -5.9138 1.92005
26 -0.0161 0.00000
27 0.2175 0.00000
28 0.5165 0.00000
29 0.6932 0.00000
30 0.7448 0.00000
31 1.1200 0.00000
32 1.2642 0.00000
33 1.5143 0.00000
34 1.5297 0.00000
35 1.7399 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2097 2.00000
2 -23.9943 2.00000
3 -23.6050 2.00000
4 -23.3124 2.00000
5 -14.0801 2.00000
6 -13.2782 2.00000
7 -12.5200 2.00000
8 -11.4879 2.00000
9 -10.4521 2.00000
10 -9.9073 2.00000
11 -9.4333 2.00000
12 -9.2043 2.00000
13 -8.9746 2.00000
14 -8.7623 2.00000
15 -8.2190 2.00000
16 -8.0865 2.00000
17 -7.8365 2.00000
18 -7.4680 2.00000
19 -7.2117 2.00000
20 -6.9475 2.00000
21 -6.6760 2.00000
22 -6.3891 2.00012
23 -6.2814 2.00195
24 -6.0235 2.07074
25 -5.9186 1.93622
26 0.1010 0.00000
27 0.2848 0.00000
28 0.5278 0.00000
29 0.6265 0.00000
30 0.8113 0.00000
31 1.0160 0.00000
32 1.2031 0.00000
33 1.3481 0.00000
34 1.4600 0.00000
35 1.6783 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2097 2.00000
2 -23.9942 2.00000
3 -23.6051 2.00000
4 -23.3124 2.00000
5 -14.0801 2.00000
6 -13.2780 2.00000
7 -12.5202 2.00000
8 -11.4877 2.00000
9 -10.4530 2.00000
10 -9.9066 2.00000
11 -9.4322 2.00000
12 -9.2056 2.00000
13 -8.9740 2.00000
14 -8.7634 2.00000
15 -8.2163 2.00000
16 -8.0886 2.00000
17 -7.8361 2.00000
18 -7.4685 2.00000
19 -7.2127 2.00000
20 -6.9462 2.00000
21 -6.6745 2.00000
22 -6.3891 2.00012
23 -6.2813 2.00195
24 -6.0299 2.07001
25 -5.9122 1.91449
26 -0.0126 0.00000
27 0.2571 0.00000
28 0.5503 0.00000
29 0.6797 0.00000
30 0.8596 0.00000
31 1.0568 0.00000
32 1.2652 0.00000
33 1.3788 0.00000
34 1.5503 0.00000
35 1.6316 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2097 2.00000
2 -23.9943 2.00000
3 -23.6050 2.00000
4 -23.3124 2.00000
5 -14.0805 2.00000
6 -13.2782 2.00000
7 -12.5191 2.00000
8 -11.4875 2.00000
9 -10.4552 2.00000
10 -9.9065 2.00000
11 -9.4312 2.00000
12 -9.2026 2.00000
13 -8.9747 2.00000
14 -8.7668 2.00000
15 -8.2161 2.00000
16 -8.0862 2.00000
17 -7.8350 2.00000
18 -7.4668 2.00000
19 -7.2148 2.00000
20 -6.9438 2.00000
21 -6.6763 2.00000
22 -6.3892 2.00012
23 -6.2860 2.00175
24 -6.0235 2.07074
25 -5.9203 1.94186
26 0.0832 0.00000
27 0.2806 0.00000
28 0.5576 0.00000
29 0.6422 0.00000
30 0.7942 0.00000
31 1.0209 0.00000
32 1.2467 0.00000
33 1.3896 0.00000
34 1.4799 0.00000
35 1.6608 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2093 2.00000
2 -23.9939 2.00000
3 -23.6046 2.00000
4 -23.3119 2.00000
5 -14.0800 2.00000
6 -13.2778 2.00000
7 -12.5199 2.00000
8 -11.4875 2.00000
9 -10.4514 2.00000
10 -9.9071 2.00000
11 -9.4333 2.00000
12 -9.2046 2.00000
13 -8.9725 2.00000
14 -8.7632 2.00000
15 -8.2159 2.00000
16 -8.0882 2.00000
17 -7.8359 2.00000
18 -7.4671 2.00000
19 -7.2132 2.00000
20 -6.9464 2.00000
21 -6.6740 2.00000
22 -6.3889 2.00012
23 -6.2811 2.00196
24 -6.0234 2.07075
25 -5.9180 1.93449
26 0.1000 0.00000
27 0.2954 0.00000
28 0.5439 0.00000
29 0.6486 0.00000
30 0.8985 0.00000
31 1.0990 0.00000
32 1.2290 0.00000
33 1.3564 0.00000
34 1.3987 0.00000
35 1.6894 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
13.688 -16.772 -0.032 -0.014 0.006 0.041 0.017 -0.007
-16.772 20.581 0.041 0.018 -0.007 -0.052 -0.022 0.009
-0.032 0.041 -10.257 0.027 -0.050 12.671 -0.036 0.066
-0.014 0.018 0.027 -10.265 0.067 -0.036 12.682 -0.089
0.006 -0.007 -0.050 0.067 -10.341 0.066 -0.089 12.783
0.041 -0.052 12.671 -0.036 0.066 -15.573 0.048 -0.089
0.017 -0.022 -0.036 12.682 -0.089 0.048 -15.587 0.120
-0.007 0.009 0.066 -0.089 12.783 -0.089 0.120 -15.723
total augmentation occupancy for first ion, spin component: 1
3.030 0.584 0.112 0.048 -0.020 0.045 0.019 -0.008
0.584 0.141 0.104 0.045 -0.019 0.020 0.009 -0.004
0.112 0.104 2.286 -0.052 0.099 0.287 -0.036 0.067
0.048 0.045 -0.052 2.309 -0.139 -0.036 0.298 -0.092
-0.020 -0.019 0.099 -0.139 2.454 0.067 -0.092 0.400
0.045 0.020 0.287 -0.036 0.067 0.041 -0.010 0.019
0.019 0.009 -0.036 0.298 -0.092 -0.010 0.045 -0.026
-0.008 -0.004 0.067 -0.092 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 -87.19404 954.96860 24.37164 18.05114 -157.83039 -624.39262
Hartree 674.72626 1386.68236 803.05969 10.90804 -77.27789 -461.60330
E(xc) -204.20593 -203.51509 -204.34644 -0.04339 -0.24814 -0.27905
Local -1170.70321 -2894.83793 -1416.81246 -34.17279 221.44650 1078.92183
n-local 15.60370 16.93008 16.74011 -0.27841 -0.55806 0.74997
augment 7.61030 6.46579 7.75641 0.45666 0.75243 0.00386
Kinetic 753.45217 722.69777 758.75495 5.29485 13.38873 6.09531
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1776974 -3.0753577 -2.9430426 0.2161059 -0.3268146 -0.5039955
in kB -5.0912347 -4.9272683 -4.7152762 0.3462400 -0.5236149 -0.8074902
external PRESSURE = -4.9112597 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
-----------------------------------------------------------------------------------------------
-.429E+02 0.163E+03 0.534E+02 0.453E+02 -.176E+03 -.591E+02 -.239E+01 0.132E+02 0.561E+01 0.464E-04 -.621E-03 -.904E-05
-.158E+02 -.406E+02 0.131E+03 -.686E+00 0.370E+02 -.141E+03 0.165E+02 0.351E+01 0.101E+02 0.185E-03 0.119E-03 0.244E-04
0.482E+02 0.840E+02 -.163E+03 -.418E+02 -.919E+02 0.180E+03 -.633E+01 0.759E+01 -.169E+02 -.204E-03 -.193E-03 0.156E-03
-.736E+01 -.154E+03 0.270E+00 0.447E+02 0.150E+03 -.363E+01 -.372E+02 0.398E+01 0.307E+01 -.446E-04 0.428E-03 0.698E-04
0.100E+03 0.146E+03 0.235E+01 -.103E+03 -.148E+03 -.308E+01 0.258E+01 0.262E+01 0.949E+00 -.365E-03 -.245E-03 0.238E-03
-.158E+03 0.629E+02 0.336E+02 0.162E+03 -.635E+02 -.341E+02 -.384E+01 0.677E+00 0.350E+00 0.451E-03 -.256E-03 -.596E-04
0.981E+02 -.570E+02 -.139E+03 -.100E+03 0.590E+02 0.140E+03 0.199E+01 -.203E+01 -.153E+01 -.290E-04 -.901E-04 0.364E-04
-.502E+02 -.143E+03 0.491E+02 0.514E+02 0.146E+03 -.492E+02 -.125E+01 -.323E+01 0.487E-02 -.504E-05 0.480E-03 0.216E-04
0.485E+01 0.456E+02 -.206E+02 -.457E+01 -.485E+02 0.221E+02 -.288E+00 0.287E+01 -.143E+01 -.373E-04 -.814E-04 -.122E-04
0.445E+02 0.154E+02 0.274E+02 -.472E+02 -.153E+02 -.295E+02 0.252E+01 -.116E+00 0.195E+01 -.612E-04 -.529E-04 0.183E-06
-.299E+02 0.276E+02 0.363E+02 0.311E+02 -.293E+02 -.387E+02 -.125E+01 0.162E+01 0.243E+01 0.645E-04 -.101E-03 -.308E-05
-.453E+02 0.116E+01 -.264E+02 0.473E+02 -.656E+00 0.287E+02 -.213E+01 -.520E+00 -.221E+01 0.826E-04 -.502E-04 0.763E-05
0.497E+02 -.858E+01 -.125E+02 -.527E+02 0.877E+01 0.126E+02 0.307E+01 -.235E+00 0.661E-01 -.435E-04 -.622E-05 -.714E-06
-.669E+01 -.154E+02 -.472E+02 0.788E+01 0.161E+02 0.499E+02 -.125E+01 -.712E+00 -.284E+01 -.188E-05 0.200E-04 0.262E-04
0.241E+02 -.301E+02 0.213E+02 -.265E+02 0.314E+02 -.221E+02 0.260E+01 -.138E+01 0.773E+00 0.776E-05 0.944E-04 0.248E-04
-.295E+02 -.186E+02 0.301E+02 0.315E+02 0.191E+02 -.323E+02 -.209E+01 -.547E+00 0.216E+01 0.418E-05 0.813E-04 -.753E-05
-.246E+02 -.286E+02 -.235E+02 0.257E+02 0.297E+02 0.262E+02 -.104E+01 -.114E+01 -.271E+01 -.282E-04 0.877E-04 -.142E-04
0.655E+02 -.711E+02 0.432E+02 -.704E+02 0.759E+02 -.471E+02 0.508E+01 -.503E+01 0.399E+01 -.753E-05 0.704E-04 0.589E-05
-----------------------------------------------------------------------------------------------
0.247E+02 -.211E+02 -.377E+01 -.114E-12 0.000E+00 0.924E-13 -.247E+02 0.211E+02 0.378E+01 0.137E-04 -.317E-03 0.505E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.59847 2.59119 4.93202 0.012118 -0.048717 -0.027842
5.27674 4.92111 3.74258 0.041981 -0.072908 0.038293
3.09266 3.50372 6.98998 0.066173 -0.292422 -0.195701
3.24316 6.06584 6.14622 0.044539 0.380795 -0.296677
3.24926 2.34646 5.82405 0.024692 0.332759 0.224088
5.82036 3.48849 4.32551 0.157799 0.041572 -0.123791
2.63433 5.05033 7.29356 -0.278504 -0.040856 0.307158
5.56528 6.54263 3.66103 -0.127133 0.150696 -0.126619
3.37699 1.02442 6.48390 -0.003093 -0.017214 0.059149
2.07438 2.39863 4.92004 -0.107080 -0.022653 -0.087981
6.40899 2.72428 3.19312 -0.009661 -0.028811 0.017748
6.83952 3.74183 5.38873 -0.060086 -0.010724 0.019356
1.14175 5.16945 7.25861 0.072296 -0.045269 0.076863
3.21419 5.38691 8.62439 -0.055859 -0.015884 -0.093570
4.28181 7.22503 3.28741 0.146285 -0.069367 0.052706
6.59110 6.80819 2.60084 -0.071773 -0.014432 0.031934
6.07624 7.08465 4.95240 -0.004406 -0.034471 0.035829
2.61563 6.65202 5.68619 0.151711 -0.192095 0.089057
-----------------------------------------------------------------------------------
total drift: 0.009534 0.005468 0.011187
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3845085167 eV
energy without entropy= -90.4110984684 energy(sigma->0) = -90.39337183
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.985 0.004 4.223
2 1.235 2.972 0.005 4.212
3 1.236 2.972 0.005 4.213
4 1.243 2.951 0.010 4.204
5 0.671 0.957 0.307 1.935
6 0.669 0.960 0.313 1.942
7 0.674 0.963 0.303 1.941
8 0.686 0.973 0.202 1.861
9 0.152 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.152 0.006 0.000 0.159
--------------------------------------------------
tot 9.16 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): 160.984
User time (sec): 160.000
System time (sec): 0.984
Elapsed time (sec): 161.130
Maximum memory used (kb): 893600.
Average memory used (kb): N/A
Minor page faults: 170173
Major page faults: 0
Voluntary context switches: 3694