./iterations/neb0_image01_iter294_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 10:13:30
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 0.260 0.481- 5 1.64 6 1.64
2 0.550 0.480 0.353- 6 1.64 8 1.65
3 0.322 0.365 0.688- 5 1.64 7 1.65
4 0.277 0.626 0.615- 18 0.97 7 1.65
5 0.327 0.247 0.575- 9 1.48 10 1.49 3 1.64 1 1.64
6 0.593 0.340 0.427- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.255 0.510 0.730- 13 1.48 14 1.48 3 1.65 4 1.65
8 0.541 0.644 0.359- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.335 0.116 0.645- 5 1.48
10 0.207 0.255 0.488- 5 1.49
11 0.660 0.253 0.328- 6 1.48
12 0.682 0.372 0.542- 6 1.49
13 0.108 0.492 0.741- 7 1.48
14 0.318 0.551 0.857- 7 1.48
15 0.411 0.688 0.302- 8 1.49
16 0.654 0.704 0.282- 8 1.49
17 0.550 0.691 0.501- 8 1.50
18 0.359 0.678 0.618- 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)
0.460484750 0.259680370 0.480983570
0.550371470 0.479745220 0.352839550
0.322397860 0.365312430 0.687760630
0.277249180 0.626238330 0.614662610
0.327368240 0.246689130 0.575309200
0.592703410 0.340048920 0.427236920
0.254682460 0.509820720 0.729645630
0.541205740 0.643924440 0.358933110
0.334758420 0.116093410 0.645420340
0.207432850 0.255289820 0.488050290
0.659679310 0.253251110 0.327864670
0.681747090 0.371587360 0.542096990
0.108057760 0.492423420 0.740607310
0.317908420 0.551367430 0.857356350
0.411012140 0.687552080 0.301635080
0.653663010 0.704174070 0.281952200
0.550092350 0.690870160 0.501088090
0.359271480 0.678449160 0.617615330
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)
0.46048475 0.25968037 0.48098357
0.55037147 0.47974522 0.35283955
0.32239786 0.36531243 0.68776063
0.27724918 0.62623833 0.61466261
0.32736824 0.24668913 0.57530920
0.59270341 0.34004892 0.42723692
0.25468246 0.50982072 0.72964563
0.54120574 0.64392444 0.35893311
0.33475842 0.11609341 0.64542034
0.20743285 0.25528982 0.48805029
0.65967931 0.25325111 0.32786467
0.68174709 0.37158736 0.54209699
0.10805776 0.49242342 0.74060731
0.31790842 0.55136743 0.85735635
0.41101214 0.68755208 0.30163508
0.65366301 0.70417407 0.28195220
0.55009235 0.69087016 0.50108809
0.35927148 0.67844916 0.61761533
position of ions in cartesian coordinates (Angst):
4.60484750 2.59680370 4.80983570
5.50371470 4.79745220 3.52839550
3.22397860 3.65312430 6.87760630
2.77249180 6.26238330 6.14662610
3.27368240 2.46689130 5.75309200
5.92703410 3.40048920 4.27236920
2.54682460 5.09820720 7.29645630
5.41205740 6.43924440 3.58933110
3.34758420 1.16093410 6.45420340
2.07432850 2.55289820 4.88050290
6.59679310 2.53251110 3.27864670
6.81747090 3.71587360 5.42096990
1.08057760 4.92423420 7.40607310
3.17908420 5.51367430 8.57356350
4.11012140 6.87552080 3.01635080
6.53663010 7.04174070 2.81952200
5.50092350 6.90870160 5.01088090
3.59271480 6.78449160 6.17615330
--------------------------------------------------------------------------------------------------------
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 218272. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1522. 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 1354
Maximum index for augmentation-charges 4065 (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) : 0.3636017E+03 (-0.1433449E+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 = 851.99439680
-Hartree energ DENC = -2645.62854480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89995010
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01090790
eigenvalues EBANDS = -275.39981663
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.60171136 eV
energy without entropy = 363.59080346 energy(sigma->0) = 363.59807539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) :-0.3604633E+03 (-0.3481628E+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 = 851.99439680
-Hartree energ DENC = -2645.62854480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89995010
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145692
eigenvalues EBANDS = -635.85363197
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.13844504 eV
energy without entropy = 3.13698812 energy(sigma->0) = 3.13795940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9878334E+02 (-0.9844341E+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 = 851.99439680
-Hartree energ DENC = -2645.62854480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89995010
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02117098
eigenvalues EBANDS = -734.65669016
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.64489909 eV
energy without entropy = -95.66607007 energy(sigma->0) = -95.65195608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4617994E+01 (-0.4605455E+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 = 851.99439680
-Hartree energ DENC = -2645.62854480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89995010
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03117882
eigenvalues EBANDS = -739.28469214
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26289323 eV
energy without entropy = -100.29407205 energy(sigma->0) = -100.27328617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8848126E-01 (-0.8843660E-01)
number of electron 50.0000141 magnetization
augmentation part 2.6713902 magnetization
Broyden mixing:
rms(total) = 0.22288E+01 rms(broyden)= 0.22278E+01
rms(prec ) = 0.27384E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.99439680
-Hartree energ DENC = -2645.62854480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89995010
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03073488
eigenvalues EBANDS = -739.37272945
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.35137448 eV
energy without entropy = -100.38210936 energy(sigma->0) = -100.36161944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8637469E+01 (-0.3088401E+01)
number of electron 50.0000124 magnetization
augmentation part 2.1098000 magnetization
Broyden mixing:
rms(total) = 0.11737E+01 rms(broyden)= 0.11733E+01
rms(prec ) = 0.13069E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1712
1.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.99439680
-Hartree energ DENC = -2748.75453872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.67307884
PAW double counting = 3115.30212909 -3053.72086390
entropy T*S EENTRO = 0.01882920
eigenvalues EBANDS = -632.86208761
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71390509 eV
energy without entropy = -91.73273429 energy(sigma->0) = -91.72018149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8211430E+00 (-0.1851073E+00)
number of electron 50.0000121 magnetization
augmentation part 2.0223393 magnetization
Broyden mixing:
rms(total) = 0.48410E+00 rms(broyden)= 0.48403E+00
rms(prec ) = 0.59014E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2630
1.1400 1.3860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.99439680
-Hartree energ DENC = -2775.19437268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.77967015
PAW double counting = 4760.17623879 -4698.71067796
entropy T*S EENTRO = 0.01802001
eigenvalues EBANDS = -607.59118836
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89276204 eV
energy without entropy = -90.91078206 energy(sigma->0) = -90.89876871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3809530E+00 (-0.5584832E-01)
number of electron 50.0000121 magnetization
augmentation part 2.0457111 magnetization
Broyden mixing:
rms(total) = 0.16837E+00 rms(broyden)= 0.16835E+00
rms(prec ) = 0.22866E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4700
2.2081 1.1009 1.1009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.99439680
-Hartree energ DENC = -2790.15537316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.01818267
PAW double counting = 5479.12882853 -5417.66617011
entropy T*S EENTRO = 0.01762660
eigenvalues EBANDS = -593.48445158
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51180905 eV
energy without entropy = -90.52943566 energy(sigma->0) = -90.51768459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8570870E-01 (-0.1363215E-01)
number of electron 50.0000121 magnetization
augmentation part 2.0490976 magnetization
Broyden mixing:
rms(total) = 0.42790E-01 rms(broyden)= 0.42767E-01
rms(prec ) = 0.85097E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5206
2.3718 1.1103 1.1103 1.4900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.99439680
-Hartree energ DENC = -2806.19578149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.05425761
PAW double counting = 5794.33817647 -5732.93181926
entropy T*S EENTRO = 0.01727968
eigenvalues EBANDS = -578.33776136
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42610035 eV
energy without entropy = -90.44338003 energy(sigma->0) = -90.43186024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.5392214E-02 (-0.4595911E-02)
number of electron 50.0000120 magnetization
augmentation part 2.0380305 magnetization
Broyden mixing:
rms(total) = 0.31805E-01 rms(broyden)= 0.31791E-01
rms(prec ) = 0.54175E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5406
2.2814 2.2814 0.9074 1.1165 1.1165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.99439680
-Hartree energ DENC = -2814.92054946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42167304
PAW double counting = 5831.88789162 -5770.49517910
entropy T*S EENTRO = 0.01715553
eigenvalues EBANDS = -569.96124776
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42070813 eV
energy without entropy = -90.43786367 energy(sigma->0) = -90.42642664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3705556E-02 (-0.6644284E-03)
number of electron 50.0000120 magnetization
augmentation part 2.0401176 magnetization
Broyden mixing:
rms(total) = 0.14343E-01 rms(broyden)= 0.14341E-01
rms(prec ) = 0.32867E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5461
2.6734 1.9518 1.0459 1.1402 1.2327 1.2327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.99439680
-Hartree energ DENC = -2815.95201708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37513905
PAW double counting = 5780.17736744 -5718.75192573
entropy T*S EENTRO = 0.01690115
eigenvalues EBANDS = -568.91942651
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42441369 eV
energy without entropy = -90.44131484 energy(sigma->0) = -90.43004741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.3509646E-02 (-0.7459614E-03)
number of electron 50.0000121 magnetization
augmentation part 2.0449189 magnetization
Broyden mixing:
rms(total) = 0.13291E-01 rms(broyden)= 0.13280E-01
rms(prec ) = 0.23513E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5192
2.6183 2.6183 0.9537 1.1287 1.1287 1.0934 1.0934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.99439680
-Hartree energ DENC = -2818.30974824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44179421
PAW double counting = 5777.00055947 -5715.56110311
entropy T*S EENTRO = 0.01658225
eigenvalues EBANDS = -566.64555592
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42792334 eV
energy without entropy = -90.44450559 energy(sigma->0) = -90.43345075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.2640499E-02 (-0.1699749E-03)
number of electron 50.0000121 magnetization
augmentation part 2.0434034 magnetization
Broyden mixing:
rms(total) = 0.76344E-02 rms(broyden)= 0.76331E-02
rms(prec ) = 0.14736E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6524
3.3435 2.5398 2.0656 0.9305 1.0896 1.0896 1.0803 1.0803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.99439680
-Hartree energ DENC = -2819.23813955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43111921
PAW double counting = 5758.34635610 -5696.90498709
entropy T*S EENTRO = 0.01665516
eigenvalues EBANDS = -565.71111566
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43056383 eV
energy without entropy = -90.44721899 energy(sigma->0) = -90.43611555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3097376E-02 (-0.1300642E-03)
number of electron 50.0000120 magnetization
augmentation part 2.0421575 magnetization
Broyden mixing:
rms(total) = 0.57499E-02 rms(broyden)= 0.57471E-02
rms(prec ) = 0.91431E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7184
4.4486 2.4916 2.3279 1.1353 1.1353 1.0560 0.9077 0.9814 0.9814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.99439680
-Hartree energ DENC = -2820.66658626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46563023
PAW double counting = 5768.18191174 -5706.74102920
entropy T*S EENTRO = 0.01658907
eigenvalues EBANDS = -564.31972479
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43366121 eV
energy without entropy = -90.45025028 energy(sigma->0) = -90.43919090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2088888E-02 (-0.3564767E-04)
number of electron 50.0000120 magnetization
augmentation part 2.0411301 magnetization
Broyden mixing:
rms(total) = 0.44505E-02 rms(broyden)= 0.44494E-02
rms(prec ) = 0.66294E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8013
5.3125 2.6659 2.3693 1.5356 1.0699 1.0699 1.0776 1.0776 0.9174 0.9174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.99439680
-Hartree energ DENC = -2821.17400201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47897238
PAW double counting = 5772.97366572 -5711.53593584
entropy T*S EENTRO = 0.01650895
eigenvalues EBANDS = -563.82450728
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43575010 eV
energy without entropy = -90.45225905 energy(sigma->0) = -90.44125308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1596688E-02 (-0.8005137E-04)
number of electron 50.0000121 magnetization
augmentation part 2.0430309 magnetization
Broyden mixing:
rms(total) = 0.35441E-02 rms(broyden)= 0.35400E-02
rms(prec ) = 0.48708E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8991
6.1119 3.0569 2.5941 1.8493 1.0274 1.0274 1.1450 1.1450 1.1189 0.9338
0.8802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.99439680
-Hartree energ DENC = -2821.10973708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46395314
PAW double counting = 5767.86184803 -5706.41978677
entropy T*S EENTRO = 0.01645486
eigenvalues EBANDS = -563.87962696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43734679 eV
energy without entropy = -90.45380165 energy(sigma->0) = -90.44283174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.7137102E-03 (-0.1436292E-04)
number of electron 50.0000121 magnetization
augmentation part 2.0430150 magnetization
Broyden mixing:
rms(total) = 0.22833E-02 rms(broyden)= 0.22829E-02
rms(prec ) = 0.28952E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8852
6.5759 3.1528 2.5339 2.1146 1.0371 1.0371 1.1441 1.1441 1.1197 0.8937
0.9348 0.9348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.99439680
-Hartree energ DENC = -2821.15674137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46327725
PAW double counting = 5769.88112087 -5708.43918409
entropy T*S EENTRO = 0.01649562
eigenvalues EBANDS = -563.83257677
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43806050 eV
energy without entropy = -90.45455611 energy(sigma->0) = -90.44355903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2230964E-03 (-0.8606140E-05)
number of electron 50.0000121 magnetization
augmentation part 2.0427429 magnetization
Broyden mixing:
rms(total) = 0.90892E-03 rms(broyden)= 0.90747E-03
rms(prec ) = 0.12365E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9295
6.8918 3.3631 2.4818 2.4818 1.5878 1.0514 1.0514 1.1698 1.1698 1.0379
1.0379 0.8797 0.8797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.99439680
-Hartree energ DENC = -2821.12222226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46121881
PAW double counting = 5770.14516762 -5708.70309757
entropy T*S EENTRO = 0.01650036
eigenvalues EBANDS = -563.86539854
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43828359 eV
energy without entropy = -90.45478395 energy(sigma->0) = -90.44378371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 503
total energy-change (2. order) :-0.1667501E-03 (-0.3002447E-05)
number of electron 50.0000121 magnetization
augmentation part 2.0424255 magnetization
Broyden mixing:
rms(total) = 0.46515E-03 rms(broyden)= 0.46447E-03
rms(prec ) = 0.63430E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9534
7.3306 4.1237 2.6943 2.2872 1.7748 1.0336 1.0336 1.1204 1.1204 1.0816
1.0816 0.9520 0.8568 0.8568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.99439680
-Hartree energ DENC = -2821.13130112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46219973
PAW double counting = 5771.38498783 -5709.94340291
entropy T*S EENTRO = 0.01649156
eigenvalues EBANDS = -563.85697343
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43845034 eV
energy without entropy = -90.45494190 energy(sigma->0) = -90.44394753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2860639E-04 (-0.4357156E-06)
number of electron 50.0000121 magnetization
augmentation part 2.0423627 magnetization
Broyden mixing:
rms(total) = 0.58772E-03 rms(broyden)= 0.58765E-03
rms(prec ) = 0.72829E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9240
7.4753 4.1247 2.5921 1.9998 1.9560 1.0687 1.0687 1.2429 1.2429 1.2074
1.2074 1.0556 0.8798 0.8695 0.8695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.99439680
-Hartree energ DENC = -2821.13931082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46284756
PAW double counting = 5771.74830800 -5710.30683235
entropy T*S EENTRO = 0.01649741
eigenvalues EBANDS = -563.84953675
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43847895 eV
energy without entropy = -90.45497636 energy(sigma->0) = -90.44397809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.3273751E-04 (-0.5311113E-06)
number of electron 50.0000121 magnetization
augmentation part 2.0423854 magnetization
Broyden mixing:
rms(total) = 0.44198E-03 rms(broyden)= 0.44189E-03
rms(prec ) = 0.56466E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9712
7.6612 4.6422 2.8379 2.6360 2.1189 1.5210 1.0380 1.0380 1.1114 1.1114
1.1092 1.1092 0.9268 0.9268 0.8760 0.8760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.99439680
-Hartree energ DENC = -2821.13186780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46265669
PAW double counting = 5770.74344209 -5709.30208189
entropy T*S EENTRO = 0.01649877
eigenvalues EBANDS = -563.85670754
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43851169 eV
energy without entropy = -90.45501046 energy(sigma->0) = -90.44401128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.1422876E-04 (-0.3490912E-06)
number of electron 50.0000121 magnetization
augmentation part 2.0424350 magnetization
Broyden mixing:
rms(total) = 0.21130E-03 rms(broyden)= 0.21118E-03
rms(prec ) = 0.26700E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9342
7.6986 4.6864 2.7546 2.7546 2.0791 1.7665 1.0910 1.0910 1.0637 1.0637
1.1248 1.1248 0.9979 0.9979 0.8877 0.8877 0.8117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.99439680
-Hartree energ DENC = -2821.12202658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46217136
PAW double counting = 5770.40337428 -5708.96189452
entropy T*S EENTRO = 0.01649286
eigenvalues EBANDS = -563.86619131
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43852592 eV
energy without entropy = -90.45501877 energy(sigma->0) = -90.44402353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2032530E-05 (-0.2724271E-06)
number of electron 50.0000121 magnetization
augmentation part 2.0424350 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.99439680
-Hartree energ DENC = -2821.11754700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46184326
PAW double counting = 5770.39414421 -5708.95258804
entropy T*S EENTRO = 0.01648977
eigenvalues EBANDS = -563.87041815
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43852795 eV
energy without entropy = -90.45501772 energy(sigma->0) = -90.44402454
--------------------------------------------------------------------------------------------------------
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 -79.6742 2 -79.7062 3 -79.6588 4 -79.6560 5 -93.0596
6 -93.0854 7 -92.9831 8 -92.8503 9 -39.6313 10 -39.6066
11 -39.6461 12 -39.6310 13 -39.6515 14 -39.6669 15 -39.7512
16 -39.7802 17 -39.9055 18 -43.9267
E-fermi : -5.8079 XC(G=0): -2.6547 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2239 2.00000
2 -24.0186 2.00000
3 -23.6912 2.00000
4 -23.3520 2.00000
5 -14.1079 2.00000
6 -13.3782 2.00000
7 -12.6461 2.00000
8 -11.5932 2.00000
9 -10.5819 2.00000
10 -9.7598 2.00000
11 -9.4663 2.00000
12 -9.2914 2.00000
13 -9.0519 2.00000
14 -8.6192 2.00000
15 -8.4795 2.00000
16 -8.2040 2.00000
17 -7.9061 2.00000
18 -7.7033 2.00000
19 -7.1819 2.00000
20 -6.8331 2.00000
21 -6.7002 2.00000
22 -6.5702 2.00000
23 -6.3854 2.00034
24 -6.2085 2.01584
25 -5.9694 1.98396
26 -0.0346 0.00000
27 0.0513 0.00000
28 0.5623 0.00000
29 0.6753 0.00000
30 0.7151 0.00000
31 1.1242 0.00000
32 1.3917 0.00000
33 1.5342 0.00000
34 1.6115 0.00000
35 1.6965 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2246 2.00000
2 -24.0191 2.00000
3 -23.6917 2.00000
4 -23.3525 2.00000
5 -14.1081 2.00000
6 -13.3785 2.00000
7 -12.6466 2.00000
8 -11.5934 2.00000
9 -10.5814 2.00000
10 -9.7599 2.00000
11 -9.4689 2.00000
12 -9.2916 2.00000
13 -9.0516 2.00000
14 -8.6196 2.00000
15 -8.4793 2.00000
16 -8.2039 2.00000
17 -7.9072 2.00000
18 -7.7042 2.00000
19 -7.1843 2.00000
20 -6.8344 2.00000
21 -6.7008 2.00000
22 -6.5714 2.00000
23 -6.3882 2.00032
24 -6.2024 2.01745
25 -5.9755 1.99829
26 0.0526 0.00000
27 0.0770 0.00000
28 0.5744 0.00000
29 0.6926 0.00000
30 0.7857 0.00000
31 0.9574 0.00000
32 1.2676 0.00000
33 1.4520 0.00000
34 1.6769 0.00000
35 1.6921 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2245 2.00000
2 -24.0190 2.00000
3 -23.6917 2.00000
4 -23.3525 2.00000
5 -14.1078 2.00000
6 -13.3782 2.00000
7 -12.6477 2.00000
8 -11.5939 2.00000
9 -10.5795 2.00000
10 -9.7602 2.00000
11 -9.4670 2.00000
12 -9.2935 2.00000
13 -9.0515 2.00000
14 -8.6181 2.00000
15 -8.4830 2.00000
16 -8.2056 2.00000
17 -7.9100 2.00000
18 -7.7026 2.00000
19 -7.1813 2.00000
20 -6.8345 2.00000
21 -6.7023 2.00000
22 -6.5722 2.00000
23 -6.3837 2.00036
24 -6.2098 2.01550
25 -5.9636 1.96880
26 0.0010 0.00000
27 0.0848 0.00000
28 0.5258 0.00000
29 0.6543 0.00000
30 0.9800 0.00000
31 0.9950 0.00000
32 1.0716 0.00000
33 1.4500 0.00000
34 1.6084 0.00000
35 1.7133 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2244 2.00000
2 -24.0190 2.00000
3 -23.6918 2.00000
4 -23.3523 2.00000
5 -14.1082 2.00000
6 -13.3781 2.00000
7 -12.6466 2.00000
8 -11.5941 2.00000
9 -10.5817 2.00000
10 -9.7606 2.00000
11 -9.4675 2.00000
12 -9.2926 2.00000
13 -9.0507 2.00000
14 -8.6184 2.00000
15 -8.4799 2.00000
16 -8.2052 2.00000
17 -7.9073 2.00000
18 -7.7036 2.00000
19 -7.1847 2.00000
20 -6.8308 2.00000
21 -6.7002 2.00000
22 -6.5694 2.00000
23 -6.3908 2.00030
24 -6.2089 2.01573
25 -5.9701 1.98567
26 0.0497 0.00000
27 0.1007 0.00000
28 0.5001 0.00000
29 0.6637 0.00000
30 0.7780 0.00000
31 1.0207 0.00000
32 1.1813 0.00000
33 1.4297 0.00000
34 1.6476 0.00000
35 1.7124 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2244 2.00000
2 -24.0190 2.00000
3 -23.6917 2.00000
4 -23.3525 2.00000
5 -14.1077 2.00000
6 -13.3782 2.00000
7 -12.6477 2.00000
8 -11.5937 2.00000
9 -10.5788 2.00000
10 -9.7598 2.00000
11 -9.4692 2.00000
12 -9.2931 2.00000
13 -9.0506 2.00000
14 -8.6181 2.00000
15 -8.4826 2.00000
16 -8.2051 2.00000
17 -7.9103 2.00000
18 -7.7028 2.00000
19 -7.1830 2.00000
20 -6.8350 2.00000
21 -6.7018 2.00000
22 -6.5725 2.00000
23 -6.3857 2.00034
24 -6.2030 2.01729
25 -5.9686 1.98190
26 0.0618 0.00000
27 0.1056 0.00000
28 0.5974 0.00000
29 0.7172 0.00000
30 0.8521 0.00000
31 1.0469 0.00000
32 1.2134 0.00000
33 1.3095 0.00000
34 1.4871 0.00000
35 1.5673 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2245 2.00000
2 -24.0191 2.00000
3 -23.6918 2.00000
4 -23.3523 2.00000
5 -14.1079 2.00000
6 -13.3780 2.00000
7 -12.6478 2.00000
8 -11.5940 2.00000
9 -10.5790 2.00000
10 -9.7605 2.00000
11 -9.4677 2.00000
12 -9.2943 2.00000
13 -9.0499 2.00000
14 -8.6168 2.00000
15 -8.4830 2.00000
16 -8.2064 2.00000
17 -7.9106 2.00000
18 -7.7024 2.00000
19 -7.1834 2.00000
20 -6.8311 2.00000
21 -6.7014 2.00000
22 -6.5707 2.00000
23 -6.3884 2.00032
24 -6.2098 2.01549
25 -5.9634 1.96822
26 0.0564 0.00000
27 0.1311 0.00000
28 0.5492 0.00000
29 0.6874 0.00000
30 0.8126 0.00000
31 1.0097 0.00000
32 1.1427 0.00000
33 1.3365 0.00000
34 1.4698 0.00000
35 1.7575 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2243 2.00000
2 -24.0189 2.00000
3 -23.6917 2.00000
4 -23.3525 2.00000
5 -14.1082 2.00000
6 -13.3782 2.00000
7 -12.6466 2.00000
8 -11.5938 2.00000
9 -10.5810 2.00000
10 -9.7602 2.00000
11 -9.4695 2.00000
12 -9.2924 2.00000
13 -9.0499 2.00000
14 -8.6182 2.00000
15 -8.4795 2.00000
16 -8.2045 2.00000
17 -7.9077 2.00000
18 -7.7039 2.00000
19 -7.1865 2.00000
20 -6.8312 2.00000
21 -6.6998 2.00000
22 -6.5698 2.00000
23 -6.3926 2.00028
24 -6.2022 2.01751
25 -5.9752 1.99768
26 0.0671 0.00000
27 0.1754 0.00000
28 0.6211 0.00000
29 0.6567 0.00000
30 0.8059 0.00000
31 1.0048 0.00000
32 1.2019 0.00000
33 1.2930 0.00000
34 1.4332 0.00000
35 1.6193 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2241 2.00000
2 -24.0187 2.00000
3 -23.6913 2.00000
4 -23.3520 2.00000
5 -14.1077 2.00000
6 -13.3778 2.00000
7 -12.6476 2.00000
8 -11.5935 2.00000
9 -10.5780 2.00000
10 -9.7598 2.00000
11 -9.4695 2.00000
12 -9.2937 2.00000
13 -9.0488 2.00000
14 -8.6164 2.00000
15 -8.4822 2.00000
16 -8.2053 2.00000
17 -7.9105 2.00000
18 -7.7018 2.00000
19 -7.1846 2.00000
20 -6.8312 2.00000
21 -6.7005 2.00000
22 -6.5706 2.00000
23 -6.3896 2.00031
24 -6.2023 2.01746
25 -5.9681 1.98062
26 0.1064 0.00000
27 0.1587 0.00000
28 0.5911 0.00000
29 0.6724 0.00000
30 0.9626 0.00000
31 1.0986 0.00000
32 1.1344 0.00000
33 1.3042 0.00000
34 1.4206 0.00000
35 1.5191 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
13.679 -16.761 -0.033 -0.020 0.001 0.041 0.025 -0.001
-16.761 20.566 0.042 0.025 -0.001 -0.053 -0.032 0.001
-0.033 0.042 -10.240 0.019 -0.042 12.648 -0.026 0.056
-0.020 0.025 0.019 -10.255 0.068 -0.026 12.668 -0.090
0.001 -0.001 -0.042 0.068 -10.337 0.056 -0.090 12.777
0.041 -0.053 12.648 -0.026 0.056 -15.540 0.034 -0.076
0.025 -0.032 -0.026 12.668 -0.090 0.034 -15.568 0.121
-0.001 0.001 0.056 -0.090 12.777 -0.076 0.121 -15.714
total augmentation occupancy for first ion, spin component: 1
3.025 0.581 0.114 0.068 -0.003 0.046 0.028 -0.001
0.581 0.141 0.106 0.064 -0.002 0.021 0.013 -0.000
0.114 0.106 2.268 -0.038 0.085 0.276 -0.026 0.058
0.068 0.064 -0.038 2.309 -0.137 -0.026 0.299 -0.093
-0.003 -0.002 0.085 -0.137 2.464 0.058 -0.093 0.408
0.046 0.021 0.276 -0.026 0.058 0.038 -0.007 0.016
0.028 0.013 -0.026 0.299 -0.093 -0.007 0.045 -0.026
-0.001 -0.000 0.058 -0.093 0.408 0.016 -0.026 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -36.81499 878.38092 10.42642 -12.49050 -101.22503 -596.17012
Hartree 705.43518 1324.84120 790.85580 -34.26337 -58.96739 -429.40904
E(xc) -204.26600 -203.67242 -204.46750 0.14046 -0.09623 -0.31104
Local -1245.67011 -2759.37064 -1394.15316 57.11692 156.11154 1013.81553
n-local 17.12004 17.01744 15.86007 0.40055 -0.31274 -0.20287
augment 7.02666 6.54884 8.13421 -0.69773 0.22485 0.39766
Kinetic 746.92488 726.08471 763.41389 -10.20541 4.31666 11.85458
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7112750 -2.6368852 -2.3972202 0.0009171 0.0516683 -0.0253041
in kB -4.3439433 -4.2247577 -3.8407718 0.0014694 0.0827818 -0.0405417
external PRESSURE = -4.1364909 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
-----------------------------------------------------------------------------------------------
-.270E+02 0.160E+03 0.592E+02 0.273E+02 -.174E+03 -.674E+02 -.165E+00 0.135E+02 0.815E+01 -.162E-04 -.458E-03 0.326E-03
-.470E+02 -.347E+02 0.141E+03 0.404E+02 0.294E+02 -.158E+03 0.657E+01 0.531E+01 0.162E+02 0.484E-03 0.343E-03 0.236E-03
0.132E+02 0.654E+02 -.153E+03 -.135E+01 -.695E+02 0.167E+03 -.119E+02 0.434E+01 -.143E+02 -.130E-03 -.288E-03 0.263E-03
0.981E+02 -.153E+03 0.429E+02 -.128E+03 0.155E+03 -.665E+02 0.298E+02 -.174E+01 0.235E+02 -.573E-03 0.600E-03 0.161E-04
0.103E+03 0.139E+03 0.370E+00 -.106E+03 -.141E+03 -.662E+00 0.283E+01 0.210E+01 0.164E+00 -.310E-03 -.314E-03 0.319E-03
-.156E+03 0.661E+02 0.180E+02 0.160E+03 -.670E+02 -.174E+02 -.389E+01 0.935E+00 -.534E+00 0.624E-03 -.903E-03 0.537E-03
0.894E+02 -.393E+02 -.139E+03 -.911E+02 0.411E+02 0.141E+03 0.175E+01 -.189E+01 -.251E+01 -.126E-03 0.375E-03 -.923E-04
-.256E+02 -.144E+03 0.417E+02 0.253E+02 0.148E+03 -.419E+02 0.282E+00 -.323E+01 0.172E+00 -.688E-04 0.128E-02 0.621E-04
0.649E+01 0.452E+02 -.219E+02 -.633E+01 -.481E+02 0.235E+02 -.158E+00 0.281E+01 -.151E+01 -.411E-04 -.705E-04 0.279E-04
0.449E+02 0.141E+02 0.266E+02 -.476E+02 -.139E+02 -.285E+02 0.256E+01 -.179E+00 0.188E+01 -.366E-04 -.576E-04 0.717E-04
-.320E+02 0.305E+02 0.314E+02 0.335E+02 -.324E+02 -.336E+02 -.147E+01 0.190E+01 0.218E+01 0.627E-04 -.106E-03 -.424E-05
-.425E+02 -.571E+00 -.300E+02 0.444E+02 0.124E+01 0.325E+02 -.190E+01 -.656E+00 -.244E+01 0.816E-04 -.440E-04 0.750E-04
0.493E+02 0.730E-01 -.167E+02 -.526E+02 -.441E+00 0.169E+02 0.320E+01 0.366E+00 -.242E+00 -.246E-04 0.172E-04 0.234E-04
-.834E+01 -.161E+02 -.461E+02 0.972E+01 0.169E+02 0.489E+02 -.134E+01 -.887E+00 -.274E+01 -.111E-04 0.446E-04 0.244E-04
0.274E+02 -.246E+02 0.250E+02 -.301E+02 0.255E+02 -.262E+02 0.278E+01 -.914E+00 0.121E+01 0.288E-04 0.878E-04 0.752E-05
-.302E+02 -.256E+02 0.232E+02 0.326E+02 0.269E+02 -.248E+02 -.236E+01 -.127E+01 0.162E+01 -.242E-04 0.882E-04 -.123E-04
-.165E+02 -.292E+02 -.244E+02 0.167E+02 0.302E+02 0.272E+02 -.247E+00 -.950E+00 -.280E+01 -.234E-04 0.928E-04 0.206E-04
-.664E+02 -.680E+02 -.694E+01 0.732E+02 0.725E+02 0.695E+01 -.685E+01 -.456E+01 -.519E-01 -.291E-03 -.819E-04 0.172E-04
-----------------------------------------------------------------------------------------------
-.195E+02 -.149E+02 -.280E+02 -.568E-13 0.000E+00 0.231E-13 0.195E+02 0.150E+02 0.280E+02 -.394E-03 0.611E-03 0.192E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.60485 2.59680 4.80984 0.081857 0.004823 -0.049904
5.50371 4.79745 3.52840 -0.003503 0.054303 -0.055908
3.22398 3.65312 6.87761 0.006534 0.228522 0.178519
2.77249 6.26238 6.14663 0.044558 0.092162 -0.031474
3.27368 2.46689 5.75309 -0.013243 -0.136623 -0.126789
5.92703 3.40049 4.27237 -0.029636 -0.037018 0.044210
2.54682 5.09821 7.29646 0.031279 -0.072212 -0.007754
5.41206 6.43924 3.58933 -0.050391 0.003751 -0.004287
3.34758 1.16093 6.45420 0.002605 -0.032592 0.042235
2.07433 2.55290 4.88050 -0.068426 -0.006821 -0.046438
6.59679 2.53251 3.27865 0.022828 -0.046628 -0.064851
6.81747 3.71587 5.42097 0.029393 0.014507 0.076358
1.08058 4.92423 7.40607 -0.088125 -0.002632 -0.005604
3.17908 5.51367 8.57356 0.036203 -0.021678 0.088055
4.11012 6.87552 3.01635 -0.002853 0.005193 -0.013993
6.53663 7.04174 2.81952 0.019983 -0.004067 0.001147
5.50092 6.90870 5.01088 0.014786 0.014360 0.014775
3.59271 6.78449 6.17615 -0.033849 -0.057348 -0.038299
-----------------------------------------------------------------------------------
total drift: 0.004398 0.011501 -0.013850
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4385279478 eV
energy without entropy= -90.4550177158 energy(sigma->0) = -90.44402454
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.982 0.005 4.221
2 1.234 2.977 0.005 4.215
3 1.237 2.974 0.005 4.216
4 1.245 2.945 0.010 4.201
5 0.672 0.964 0.314 1.949
6 0.670 0.962 0.312 1.944
7 0.676 0.964 0.300 1.940
8 0.687 0.977 0.205 1.869
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.18 15.76 1.16 26.09
total amount of memory used by VASP MPI-rank0 218272. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1522. 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): 146.137
User time (sec): 144.826
System time (sec): 1.312
Elapsed time (sec): 146.276
Maximum memory used (kb): 886860.
Average memory used (kb): N/A
Minor page faults: 187417
Major page faults: 0
Voluntary context switches: 2198