iterations/neb0_image01_iter123_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 02:13:01
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 0.467 0.244 0.474- 5 1.64 6 1.64
2 0.553 0.476 0.364- 6 1.64 8 1.64
3 0.330 0.379 0.661- 5 1.64 7 1.64
4 0.268 0.644 0.623- 18 0.97 7 1.65
5 0.328 0.250 0.561- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.599 0.333 0.430- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.262 0.515 0.726- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.532 0.639 0.371- 16 1.49 15 1.49 17 1.50 2 1.64
9 0.321 0.126 0.643- 5 1.49
10 0.213 0.260 0.467- 5 1.49
11 0.670 0.254 0.326- 6 1.48
12 0.683 0.358 0.550- 6 1.49
13 0.117 0.491 0.748- 7 1.48
14 0.337 0.543 0.851- 7 1.49
15 0.391 0.673 0.339- 8 1.49
16 0.623 0.705 0.274- 8 1.49
17 0.564 0.689 0.509- 8 1.50
18 0.351 0.694 0.616- 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)
0.467269880 0.244452490 0.473909530
0.553441750 0.475762490 0.363927050
0.330346850 0.379470980 0.661408380
0.268064350 0.644066580 0.622799190
0.328132770 0.249842880 0.560977520
0.598617630 0.332582260 0.429733120
0.262115050 0.514649410 0.725649200
0.532189470 0.638668600 0.371025270
0.320739050 0.126014090 0.642928080
0.213044740 0.259589640 0.466969830
0.670304180 0.254335710 0.326042200
0.683366740 0.358195510 0.549657130
0.117478710 0.491160720 0.748064750
0.336671530 0.543429960 0.851216700
0.390732860 0.672818520 0.338809560
0.623358480 0.704651550 0.273586930
0.563652430 0.688941690 0.508793080
0.350559650 0.693884870 0.615560460
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)
0.46726988 0.24445249 0.47390953
0.55344175 0.47576249 0.36392705
0.33034685 0.37947098 0.66140838
0.26806435 0.64406658 0.62279919
0.32813277 0.24984288 0.56097752
0.59861763 0.33258226 0.42973312
0.26211505 0.51464941 0.72564920
0.53218947 0.63866860 0.37102527
0.32073905 0.12601409 0.64292808
0.21304474 0.25958964 0.46696983
0.67030418 0.25433571 0.32604220
0.68336674 0.35819551 0.54965713
0.11747871 0.49116072 0.74806475
0.33667153 0.54342996 0.85121670
0.39073286 0.67281852 0.33880956
0.62335848 0.70465155 0.27358693
0.56365243 0.68894169 0.50879308
0.35055965 0.69388487 0.61556046
position of ions in cartesian coordinates (Angst):
4.67269880 2.44452490 4.73909530
5.53441750 4.75762490 3.63927050
3.30346850 3.79470980 6.61408380
2.68064350 6.44066580 6.22799190
3.28132770 2.49842880 5.60977520
5.98617630 3.32582260 4.29733120
2.62115050 5.14649410 7.25649200
5.32189470 6.38668600 3.71025270
3.20739050 1.26014090 6.42928080
2.13044740 2.59589640 4.66969830
6.70304180 2.54335710 3.26042200
6.83366740 3.58195510 5.49657130
1.17478710 4.91160720 7.48064750
3.36671530 5.43429960 8.51216700
3.90732860 6.72818520 3.38809560
6.23358480 7.04651550 2.73586930
5.63652430 6.88941690 5.08793080
3.50559650 6.93884870 6.15560460
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3665265E+03 (-0.1429997E+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 = 865.52210500
-Hartree energ DENC = -2659.64756981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88417882
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00482664
eigenvalues EBANDS = -271.95224605
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.52645931 eV
energy without entropy = 366.53128595 energy(sigma->0) = 366.52806819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3631516E+03 (-0.3498973E+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 = 865.52210500
-Hartree energ DENC = -2659.64756981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88417882
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00295507
eigenvalues EBANDS = -635.11159995
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.37488712 eV
energy without entropy = 3.37193205 energy(sigma->0) = 3.37390209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9909014E+02 (-0.9874617E+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 = 865.52210500
-Hartree energ DENC = -2659.64756981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88417882
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02060758
eigenvalues EBANDS = -734.21939382
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.71525424 eV
energy without entropy = -95.73586182 energy(sigma->0) = -95.72212343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.4507089E+01 (-0.4497433E+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 = 865.52210500
-Hartree energ DENC = -2659.64756981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88417882
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02694895
eigenvalues EBANDS = -738.73282462
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22234367 eV
energy without entropy = -100.24929261 energy(sigma->0) = -100.23132665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8995532E-01 (-0.8990370E-01)
number of electron 49.9999986 magnetization
augmentation part 2.6735189 magnetization
Broyden mixing:
rms(total) = 0.22239E+01 rms(broyden)= 0.22229E+01
rms(prec ) = 0.27339E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.52210500
-Hartree energ DENC = -2659.64756981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88417882
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02649589
eigenvalues EBANDS = -738.82232688
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31229898 eV
energy without entropy = -100.33879487 energy(sigma->0) = -100.32113095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8627763E+01 (-0.3112326E+01)
number of electron 49.9999988 magnetization
augmentation part 2.1098791 magnetization
Broyden mixing:
rms(total) = 0.11682E+01 rms(broyden)= 0.11678E+01
rms(prec ) = 0.13010E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1681
1.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.52210500
-Hartree energ DENC = -2762.62557033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.65303492
PAW double counting = 3107.27252549 -3045.68860005
entropy T*S EENTRO = 0.01858997
eigenvalues EBANDS = -632.47177264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68453645 eV
energy without entropy = -91.70312642 energy(sigma->0) = -91.69073311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8107375E+00 (-0.1824706E+00)
number of electron 49.9999989 magnetization
augmentation part 2.0235446 magnetization
Broyden mixing:
rms(total) = 0.48399E+00 rms(broyden)= 0.48392E+00
rms(prec ) = 0.58975E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2638
1.1383 1.3893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.52210500
-Hartree energ DENC = -2788.73267911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74068329
PAW double counting = 4732.73528875 -4671.26220990
entropy T*S EENTRO = 0.01711754
eigenvalues EBANDS = -607.52925570
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87379894 eV
energy without entropy = -90.89091648 energy(sigma->0) = -90.87950479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3793511E+00 (-0.5563578E-01)
number of electron 49.9999988 magnetization
augmentation part 2.0465076 magnetization
Broyden mixing:
rms(total) = 0.16742E+00 rms(broyden)= 0.16741E+00
rms(prec ) = 0.22736E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4695
2.2067 1.1010 1.1010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.52210500
-Hartree energ DENC = -2803.72970634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.98418396
PAW double counting = 5451.66333555 -5390.19354902
entropy T*S EENTRO = 0.01648875
eigenvalues EBANDS = -593.39245698
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49444789 eV
energy without entropy = -90.51093664 energy(sigma->0) = -90.49994414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8392270E-01 (-0.1356746E-01)
number of electron 49.9999988 magnetization
augmentation part 2.0497872 magnetization
Broyden mixing:
rms(total) = 0.42643E-01 rms(broyden)= 0.42620E-01
rms(prec ) = 0.84355E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5216
2.3735 1.1083 1.1083 1.4965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.52210500
-Hartree energ DENC = -2819.69189739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01421541
PAW double counting = 5760.99043242 -5699.57678541
entropy T*S EENTRO = 0.01616349
eigenvalues EBANDS = -578.31990991
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41052519 eV
energy without entropy = -90.42668868 energy(sigma->0) = -90.41591302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.5110742E-02 (-0.4565548E-02)
number of electron 49.9999988 magnetization
augmentation part 2.0388246 magnetization
Broyden mixing:
rms(total) = 0.31580E-01 rms(broyden)= 0.31566E-01
rms(prec ) = 0.53502E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5474
2.2905 2.2905 0.9147 1.1207 1.1207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.52210500
-Hartree energ DENC = -2828.39270786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38041837
PAW double counting = 5796.50234862 -5735.10307091
entropy T*S EENTRO = 0.01590813
eigenvalues EBANDS = -569.96556700
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40541445 eV
energy without entropy = -90.42132258 energy(sigma->0) = -90.41071716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3916919E-02 (-0.6703599E-03)
number of electron 49.9999988 magnetization
augmentation part 2.0411642 magnetization
Broyden mixing:
rms(total) = 0.13648E-01 rms(broyden)= 0.13647E-01
rms(prec ) = 0.31853E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5527
2.6830 1.9399 1.0257 1.1919 1.2378 1.2378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.52210500
-Hartree energ DENC = -2829.37460891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33057728
PAW double counting = 5744.14996725 -5682.71773437
entropy T*S EENTRO = 0.01575688
eigenvalues EBANDS = -568.97054569
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40933136 eV
energy without entropy = -90.42508825 energy(sigma->0) = -90.41458366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3574233E-02 (-0.6885064E-03)
number of electron 49.9999988 magnetization
augmentation part 2.0455766 magnetization
Broyden mixing:
rms(total) = 0.12849E-01 rms(broyden)= 0.12838E-01
rms(prec ) = 0.22803E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5180
2.6726 2.5515 0.9499 1.1254 1.1254 1.1005 1.1005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.52210500
-Hartree energ DENC = -2831.77173358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40100841
PAW double counting = 5742.27981621 -5680.83460724
entropy T*S EENTRO = 0.01558435
eigenvalues EBANDS = -566.66022994
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41290560 eV
energy without entropy = -90.42848994 energy(sigma->0) = -90.41810038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2621126E-02 (-0.1482591E-03)
number of electron 49.9999988 magnetization
augmentation part 2.0442794 magnetization
Broyden mixing:
rms(total) = 0.74430E-02 rms(broyden)= 0.74418E-02
rms(prec ) = 0.14446E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6564
3.3550 2.5219 2.0725 0.9325 1.0914 1.0914 1.0935 1.0935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.52210500
-Hartree energ DENC = -2832.64262746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38913740
PAW double counting = 5724.24009748 -5662.79289430
entropy T*S EENTRO = 0.01559893
eigenvalues EBANDS = -565.78209497
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41552672 eV
energy without entropy = -90.43112565 energy(sigma->0) = -90.42072637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2986980E-02 (-0.1377073E-03)
number of electron 49.9999988 magnetization
augmentation part 2.0428769 magnetization
Broyden mixing:
rms(total) = 0.59158E-02 rms(broyden)= 0.59125E-02
rms(prec ) = 0.92608E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7194
4.4102 2.4767 2.3651 1.1431 1.1431 1.0656 0.8978 0.9864 0.9864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.52210500
-Hartree energ DENC = -2834.07443604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42402978
PAW double counting = 5734.14665689 -5672.70026815
entropy T*S EENTRO = 0.01554062
eigenvalues EBANDS = -564.38729299
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41851370 eV
energy without entropy = -90.43405432 energy(sigma->0) = -90.42369391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1977781E-02 (-0.3650692E-04)
number of electron 49.9999988 magnetization
augmentation part 2.0418468 magnetization
Broyden mixing:
rms(total) = 0.46038E-02 rms(broyden)= 0.46026E-02
rms(prec ) = 0.67378E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7716
5.1230 2.6587 2.3592 1.0776 1.0776 1.4137 1.0715 1.0715 0.9314 0.9314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.52210500
-Hartree energ DENC = -2834.58378010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43755730
PAW double counting = 5738.53388559 -5677.09033607
entropy T*S EENTRO = 0.01548796
eigenvalues EBANDS = -563.89056236
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42049148 eV
energy without entropy = -90.43597945 energy(sigma->0) = -90.42565414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1388006E-02 (-0.8320827E-04)
number of electron 49.9999988 magnetization
augmentation part 2.0438437 magnetization
Broyden mixing:
rms(total) = 0.37267E-02 rms(broyden)= 0.37222E-02
rms(prec ) = 0.51330E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8816
5.9523 3.0604 2.6162 1.8036 1.0216 1.0216 1.1461 1.1461 1.1143 0.9547
0.8610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.52210500
-Hartree energ DENC = -2834.51147229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42296851
PAW double counting = 5732.81910644 -5671.37096563
entropy T*S EENTRO = 0.01546491
eigenvalues EBANDS = -563.95423762
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42187949 eV
energy without entropy = -90.43734440 energy(sigma->0) = -90.42703446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 797
total energy-change (2. order) :-0.7784102E-03 (-0.1679731E-04)
number of electron 49.9999988 magnetization
augmentation part 2.0437734 magnetization
Broyden mixing:
rms(total) = 0.23062E-02 rms(broyden)= 0.23058E-02
rms(prec ) = 0.29093E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8519
6.4428 3.0702 2.4874 2.0896 1.0114 1.0114 1.1382 1.1382 0.9852 0.9852
0.9974 0.8661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.52210500
-Hartree energ DENC = -2834.58187134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42279268
PAW double counting = 5734.99325103 -5673.54554584
entropy T*S EENTRO = 0.01548381
eigenvalues EBANDS = -563.88402443
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42265790 eV
energy without entropy = -90.43814171 energy(sigma->0) = -90.42781917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1710422E-03 (-0.5388874E-05)
number of electron 49.9999988 magnetization
augmentation part 2.0436705 magnetization
Broyden mixing:
rms(total) = 0.13145E-02 rms(broyden)= 0.13139E-02
rms(prec ) = 0.17315E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9193
6.7202 3.3012 2.4979 2.4979 1.6504 1.0353 1.0353 1.1653 1.1653 1.0615
1.0615 0.8797 0.8797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.52210500
-Hartree energ DENC = -2834.53676685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41993795
PAW double counting = 5734.60187629 -5673.15381444
entropy T*S EENTRO = 0.01547921
eigenvalues EBANDS = -563.92679730
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42282894 eV
energy without entropy = -90.43830815 energy(sigma->0) = -90.42798868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2271683E-03 (-0.5884615E-05)
number of electron 49.9999988 magnetization
augmentation part 2.0431529 magnetization
Broyden mixing:
rms(total) = 0.61102E-03 rms(broyden)= 0.60993E-03
rms(prec ) = 0.80892E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9269
7.2587 4.0380 2.6473 2.3009 1.6781 1.0100 1.0100 1.1089 1.1089 1.0812
1.0812 0.9607 0.8573 0.8349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.52210500
-Hartree energ DENC = -2834.56028890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42175392
PAW double counting = 5736.92584059 -5675.47839807
entropy T*S EENTRO = 0.01547188
eigenvalues EBANDS = -563.90469173
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42305611 eV
energy without entropy = -90.43852800 energy(sigma->0) = -90.42821341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2207613E-04 (-0.5125180E-06)
number of electron 49.9999988 magnetization
augmentation part 2.0431344 magnetization
Broyden mixing:
rms(total) = 0.63913E-03 rms(broyden)= 0.63901E-03
rms(prec ) = 0.79175E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9069
7.4068 4.0444 2.6370 2.0901 1.9993 1.0751 1.0751 1.1353 1.1353 1.1657
1.1657 0.9740 0.9278 0.9278 0.8446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.52210500
-Hartree energ DENC = -2834.55823927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42164483
PAW double counting = 5736.88951973 -5675.44212894
entropy T*S EENTRO = 0.01547537
eigenvalues EBANDS = -563.90660611
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42307819 eV
energy without entropy = -90.43855356 energy(sigma->0) = -90.42823664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.3406186E-04 (-0.6791627E-06)
number of electron 49.9999988 magnetization
augmentation part 2.0431827 magnetization
Broyden mixing:
rms(total) = 0.53177E-03 rms(broyden)= 0.53163E-03
rms(prec ) = 0.67312E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9638
7.6763 4.5935 2.7339 2.7339 2.1256 1.0309 1.0309 1.1332 1.1332 1.4103
1.1325 1.1325 0.9137 0.9137 0.8970 0.8294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.52210500
-Hartree energ DENC = -2834.55798907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42193467
PAW double counting = 5736.16405120 -5674.71680220
entropy T*S EENTRO = 0.01547952
eigenvalues EBANDS = -563.90704257
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42311225 eV
energy without entropy = -90.43859176 energy(sigma->0) = -90.42827209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.2019608E-04 (-0.3688299E-06)
number of electron 49.9999988 magnetization
augmentation part 2.0432045 magnetization
Broyden mixing:
rms(total) = 0.32341E-03 rms(broyden)= 0.32337E-03
rms(prec ) = 0.40887E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9169
7.7593 4.6128 2.7505 2.7505 2.1323 1.7362 1.0271 1.0271 1.0779 1.0779
1.0974 1.0974 0.9680 0.9680 0.8800 0.8800 0.7445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.52210500
-Hartree energ DENC = -2834.54539047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42132225
PAW double counting = 5735.54781183 -5674.10049258
entropy T*S EENTRO = 0.01547675
eigenvalues EBANDS = -563.91911642
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42313244 eV
energy without entropy = -90.43860919 energy(sigma->0) = -90.42829136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2300169E-05 (-0.4838677E-06)
number of electron 49.9999988 magnetization
augmentation part 2.0432045 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.52210500
-Hartree energ DENC = -2834.53771550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42081692
PAW double counting = 5735.39197661 -5673.94450578
entropy T*S EENTRO = 0.01547328
eigenvalues EBANDS = -563.92643646
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42313474 eV
energy without entropy = -90.43860802 energy(sigma->0) = -90.42829250
--------------------------------------------------------------------------------------------------------
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 -79.6640 2 -79.7293 3 -79.6834 4 -79.6286 5 -93.1117
6 -93.1069 7 -92.9849 8 -92.8527 9 -39.6516 10 -39.6372
11 -39.6522 12 -39.6330 13 -39.6349 14 -39.6231 15 -39.7463
16 -39.7803 17 -39.8915 18 -43.9828
E-fermi : -5.7912 XC(G=0): -2.6525 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2239 2.00000
2 -24.0259 2.00000
3 -23.6893 2.00000
4 -23.3495 2.00000
5 -14.0937 2.00000
6 -13.4547 2.00000
7 -12.6210 2.00000
8 -11.5985 2.00000
9 -10.5778 2.00000
10 -9.7730 2.00000
11 -9.4534 2.00000
12 -9.3125 2.00000
13 -9.0112 2.00000
14 -8.6203 2.00000
15 -8.4637 2.00000
16 -8.2158 2.00000
17 -7.9089 2.00000
18 -7.7246 2.00000
19 -7.1176 2.00000
20 -6.9372 2.00000
21 -6.7091 2.00000
22 -6.5607 2.00000
23 -6.3443 2.00065
24 -6.2109 2.01147
25 -5.9550 1.98968
26 0.0040 0.00000
27 0.0288 0.00000
28 0.5539 0.00000
29 0.6412 0.00000
30 0.7220 0.00000
31 1.1314 0.00000
32 1.3793 0.00000
33 1.5121 0.00000
34 1.6338 0.00000
35 1.6824 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2244 2.00000
2 -24.0265 2.00000
3 -23.6898 2.00000
4 -23.3500 2.00000
5 -14.0940 2.00000
6 -13.4550 2.00000
7 -12.6215 2.00000
8 -11.5988 2.00000
9 -10.5774 2.00000
10 -9.7728 2.00000
11 -9.4556 2.00000
12 -9.3132 2.00000
13 -9.0111 2.00000
14 -8.6208 2.00000
15 -8.4635 2.00000
16 -8.2156 2.00000
17 -7.9101 2.00000
18 -7.7251 2.00000
19 -7.1201 2.00000
20 -6.9387 2.00000
21 -6.7099 2.00000
22 -6.5616 2.00000
23 -6.3466 2.00061
24 -6.2064 2.01240
25 -5.9592 1.99926
26 0.0247 0.00000
27 0.1471 0.00000
28 0.5683 0.00000
29 0.6695 0.00000
30 0.7685 0.00000
31 0.9384 0.00000
32 1.2783 0.00000
33 1.4420 0.00000
34 1.6487 0.00000
35 1.6963 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2244 2.00000
2 -24.0265 2.00000
3 -23.6897 2.00000
4 -23.3500 2.00000
5 -14.0936 2.00000
6 -13.4548 2.00000
7 -12.6228 2.00000
8 -11.5992 2.00000
9 -10.5755 2.00000
10 -9.7733 2.00000
11 -9.4536 2.00000
12 -9.3147 2.00000
13 -9.0109 2.00000
14 -8.6194 2.00000
15 -8.4677 2.00000
16 -8.2177 2.00000
17 -7.9124 2.00000
18 -7.7245 2.00000
19 -7.1166 2.00000
20 -6.9388 2.00000
21 -6.7102 2.00000
22 -6.5624 2.00000
23 -6.3415 2.00070
24 -6.2116 2.01133
25 -5.9495 1.97586
26 0.0248 0.00000
27 0.0373 0.00000
28 0.5065 0.00000
29 0.6636 0.00000
30 0.9444 0.00000
31 0.9816 0.00000
32 1.1176 0.00000
33 1.4748 0.00000
34 1.5672 0.00000
35 1.7179 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2245 2.00000
2 -24.0265 2.00000
3 -23.6898 2.00000
4 -23.3499 2.00000
5 -14.0941 2.00000
6 -13.4548 2.00000
7 -12.6214 2.00000
8 -11.5992 2.00000
9 -10.5776 2.00000
10 -9.7736 2.00000
11 -9.4549 2.00000
12 -9.3133 2.00000
13 -9.0104 2.00000
14 -8.6196 2.00000
15 -8.4641 2.00000
16 -8.2170 2.00000
17 -7.9100 2.00000
18 -7.7253 2.00000
19 -7.1193 2.00000
20 -6.9358 2.00000
21 -6.7097 2.00000
22 -6.5612 2.00000
23 -6.3466 2.00061
24 -6.2120 2.01125
25 -5.9561 1.99223
26 0.0236 0.00000
27 0.1580 0.00000
28 0.4760 0.00000
29 0.6921 0.00000
30 0.7705 0.00000
31 1.0111 0.00000
32 1.2247 0.00000
33 1.4190 0.00000
34 1.5899 0.00000
35 1.7080 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2244 2.00000
2 -24.0265 2.00000
3 -23.6898 2.00000
4 -23.3499 2.00000
5 -14.0936 2.00000
6 -13.4548 2.00000
7 -12.6229 2.00000
8 -11.5989 2.00000
9 -10.5748 2.00000
10 -9.7728 2.00000
11 -9.4555 2.00000
12 -9.3148 2.00000
13 -9.0103 2.00000
14 -8.6193 2.00000
15 -8.4672 2.00000
16 -8.2169 2.00000
17 -7.9129 2.00000
18 -7.7244 2.00000
19 -7.1185 2.00000
20 -6.9396 2.00000
21 -6.7099 2.00000
22 -6.5628 2.00000
23 -6.3431 2.00067
24 -6.2062 2.01245
25 -5.9530 1.98478
26 0.0355 0.00000
27 0.1247 0.00000
28 0.5890 0.00000
29 0.7148 0.00000
30 0.8422 0.00000
31 1.0252 0.00000
32 1.2012 0.00000
33 1.2942 0.00000
34 1.5289 0.00000
35 1.5590 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2243 2.00000
2 -24.0264 2.00000
3 -23.6897 2.00000
4 -23.3501 2.00000
5 -14.0937 2.00000
6 -13.4545 2.00000
7 -12.6230 2.00000
8 -11.5992 2.00000
9 -10.5750 2.00000
10 -9.7737 2.00000
11 -9.4546 2.00000
12 -9.3150 2.00000
13 -9.0097 2.00000
14 -8.6182 2.00000
15 -8.4678 2.00000
16 -8.2183 2.00000
17 -7.9128 2.00000
18 -7.7248 2.00000
19 -7.1174 2.00000
20 -6.9367 2.00000
21 -6.7100 2.00000
22 -6.5623 2.00000
23 -6.3430 2.00067
24 -6.2118 2.01129
25 -5.9493 1.97538
26 0.0731 0.00000
27 0.1051 0.00000
28 0.5084 0.00000
29 0.6989 0.00000
30 0.8233 0.00000
31 1.0267 0.00000
32 1.1426 0.00000
33 1.3404 0.00000
34 1.4857 0.00000
35 1.7429 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2243 2.00000
2 -24.0265 2.00000
3 -23.6897 2.00000
4 -23.3500 2.00000
5 -14.0941 2.00000
6 -13.4547 2.00000
7 -12.6216 2.00000
8 -11.5990 2.00000
9 -10.5769 2.00000
10 -9.7730 2.00000
11 -9.4565 2.00000
12 -9.3135 2.00000
13 -9.0099 2.00000
14 -8.6195 2.00000
15 -8.4636 2.00000
16 -8.2162 2.00000
17 -7.9105 2.00000
18 -7.7253 2.00000
19 -7.1211 2.00000
20 -6.9366 2.00000
21 -6.7092 2.00000
22 -6.5616 2.00000
23 -6.3482 2.00059
24 -6.2066 2.01236
25 -5.9593 1.99941
26 0.0358 0.00000
27 0.2469 0.00000
28 0.6100 0.00000
29 0.6744 0.00000
30 0.8264 0.00000
31 0.9777 0.00000
32 1.1973 0.00000
33 1.2846 0.00000
34 1.4308 0.00000
35 1.5732 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2240 2.00000
2 -24.0261 2.00000
3 -23.6893 2.00000
4 -23.3496 2.00000
5 -14.0935 2.00000
6 -13.4543 2.00000
7 -12.6227 2.00000
8 -11.5987 2.00000
9 -10.5741 2.00000
10 -9.7727 2.00000
11 -9.4561 2.00000
12 -9.3149 2.00000
13 -9.0087 2.00000
14 -8.6176 2.00000
15 -8.4669 2.00000
16 -8.2172 2.00000
17 -7.9130 2.00000
18 -7.7241 2.00000
19 -7.1188 2.00000
20 -6.9369 2.00000
21 -6.7090 2.00000
22 -6.5625 2.00000
23 -6.3441 2.00066
24 -6.2059 2.01251
25 -5.9524 1.98316
26 0.0791 0.00000
27 0.1835 0.00000
28 0.5843 0.00000
29 0.6507 0.00000
30 0.9416 0.00000
31 1.1044 0.00000
32 1.1606 0.00000
33 1.3037 0.00000
34 1.4834 0.00000
35 1.5552 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
13.675 -16.756 -0.044 -0.021 0.004 0.056 0.026 -0.005
-16.756 20.560 0.056 0.026 -0.005 -0.071 -0.033 0.006
-0.044 0.056 -10.244 0.012 -0.037 12.653 -0.016 0.049
-0.021 0.026 0.012 -10.246 0.061 -0.016 12.656 -0.082
0.004 -0.005 -0.037 0.061 -10.341 0.049 -0.082 12.783
0.056 -0.071 12.653 -0.016 0.049 -15.548 0.021 -0.066
0.026 -0.033 -0.016 12.656 -0.082 0.021 -15.552 0.110
-0.005 0.006 0.049 -0.082 12.783 -0.066 0.110 -15.723
total augmentation occupancy for first ion, spin component: 1
3.012 0.573 0.155 0.071 -0.013 0.063 0.029 -0.005
0.573 0.140 0.144 0.067 -0.013 0.029 0.013 -0.002
0.155 0.144 2.269 -0.023 0.073 0.281 -0.016 0.050
0.071 0.067 -0.023 2.289 -0.122 -0.016 0.286 -0.084
-0.013 -0.013 0.073 -0.122 2.463 0.050 -0.084 0.413
0.063 0.029 0.281 -0.016 0.050 0.039 -0.005 0.014
0.029 0.013 -0.016 0.286 -0.084 -0.005 0.041 -0.024
-0.005 -0.002 0.050 -0.084 0.413 0.014 -0.024 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 6.27254 963.20879 -103.96127 -59.15000 -37.63540 -587.48470
Hartree 735.79350 1389.74500 709.02354 -59.12588 -18.42039 -424.89259
E(xc) -204.17882 -203.53667 -204.49111 0.06537 -0.02777 -0.31342
Local -1317.42953 -2906.71408 -1201.67409 126.05618 53.50554 999.73503
n-local 17.06492 16.40732 15.97270 0.42252 -0.59798 -0.23156
augment 6.95079 6.53028 8.28667 -0.59553 0.22204 0.48446
Kinetic 745.29655 723.88177 766.40583 -7.45346 2.94349 12.46541
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6969959 -2.9445335 -2.9046803 0.2192008 -0.0104769 -0.2373676
in kB -4.3210657 -4.7176648 -4.6538130 0.3511985 -0.0167859 -0.3803050
external PRESSURE = -4.5641812 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
-----------------------------------------------------------------------------------------------
-.311E+02 0.182E+03 0.604E+02 0.327E+02 -.200E+03 -.689E+02 -.163E+01 0.181E+02 0.849E+01 -.157E-03 -.945E-04 0.355E-03
-.584E+02 -.418E+02 0.136E+03 0.538E+02 0.374E+02 -.151E+03 0.458E+01 0.446E+01 0.148E+02 0.551E-03 0.388E-03 0.261E-03
0.134E+02 0.483E+02 -.125E+03 0.160E+00 -.491E+02 0.133E+03 -.136E+02 0.779E+00 -.769E+01 -.546E-03 -.343E-03 0.434E-04
0.110E+03 -.157E+03 0.229E+02 -.144E+03 0.162E+03 -.398E+02 0.338E+02 -.477E+01 0.170E+02 -.734E-03 0.667E-03 0.267E-03
0.115E+03 0.132E+03 -.980E+00 -.118E+03 -.135E+03 0.717E+00 0.277E+01 0.216E+01 0.258E+00 -.699E-03 -.625E-03 0.184E-03
-.161E+03 0.639E+02 0.178E+02 0.165E+03 -.650E+02 -.171E+02 -.355E+01 0.106E+01 -.646E+00 0.940E-03 -.915E-03 0.480E-03
0.792E+02 -.259E+02 -.146E+03 -.808E+02 0.273E+02 0.149E+03 0.164E+01 -.128E+01 -.294E+01 -.425E-03 0.995E-03 -.689E-05
-.198E+02 -.144E+03 0.431E+02 0.193E+02 0.147E+03 -.432E+02 0.553E+00 -.337E+01 0.109E+00 -.174E-03 0.153E-02 0.502E-04
0.114E+02 0.429E+02 -.250E+02 -.115E+02 -.456E+02 0.267E+02 0.160E+00 0.265E+01 -.176E+01 -.743E-04 -.673E-04 0.218E-04
0.442E+02 0.127E+02 0.284E+02 -.466E+02 -.125E+02 -.304E+02 0.244E+01 -.201E+00 0.201E+01 -.333E-04 -.563E-04 0.861E-04
-.333E+02 0.278E+02 0.325E+02 0.349E+02 -.295E+02 -.348E+02 -.155E+01 0.170E+01 0.225E+01 0.658E-04 -.791E-04 -.126E-04
-.418E+02 0.104E+01 -.315E+02 0.436E+02 -.494E+00 0.341E+02 -.179E+01 -.527E+00 -.253E+01 0.752E-04 -.272E-04 0.538E-04
0.480E+02 0.306E+01 -.205E+02 -.512E+02 -.357E+01 0.210E+02 0.314E+01 0.488E+00 -.486E+00 -.730E-05 0.428E-04 0.142E-04
-.123E+02 -.118E+02 -.465E+02 0.139E+02 0.124E+02 0.492E+02 -.157E+01 -.601E+00 -.267E+01 -.334E-04 0.668E-04 0.380E-04
0.298E+02 -.234E+02 0.229E+02 -.328E+02 0.240E+02 -.236E+02 0.299E+01 -.714E+00 0.673E+00 0.427E-04 0.802E-04 0.911E-05
-.250E+02 -.268E+02 0.281E+02 0.269E+02 0.282E+02 -.302E+02 -.192E+01 -.139E+01 0.206E+01 -.385E-04 0.687E-04 0.476E-05
-.207E+02 -.289E+02 -.246E+02 0.214E+02 0.299E+02 0.273E+02 -.701E+00 -.101E+01 -.273E+01 -.259E-04 0.756E-04 -.676E-05
-.665E+02 -.669E+02 0.142E+01 0.738E+02 0.715E+02 -.224E+01 -.707E+01 -.451E+01 0.795E+00 -.493E-03 -.174E-03 0.772E-04
-----------------------------------------------------------------------------------------------
-.187E+02 -.131E+02 -.270E+02 0.128E-12 -.426E-13 0.484E-13 0.187E+02 0.131E+02 0.270E+02 -.177E-02 0.154E-02 0.192E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67270 2.44452 4.73910 -0.009905 0.003631 0.004882
5.53442 4.75762 3.63927 -0.002603 0.007717 -0.029566
3.30347 3.79471 6.61408 0.010964 0.021891 0.026383
2.68064 6.44067 6.22799 -0.194606 -0.155198 0.066773
3.28133 2.49843 5.60978 -0.019123 -0.019314 -0.005622
5.98618 3.32582 4.29733 -0.006935 -0.001319 -0.001134
2.62115 5.14649 7.25649 -0.002519 0.051831 -0.033866
5.32189 6.38669 3.71025 -0.005929 0.009355 -0.018538
3.20739 1.26014 6.42928 0.010970 -0.011957 0.000178
2.13045 2.59590 4.66970 -0.008719 0.008943 -0.003588
6.70304 2.54336 3.26042 0.009691 -0.001762 -0.006414
6.83367 3.58196 5.49657 0.006235 0.014716 -0.000332
1.17479 4.91161 7.48065 -0.052128 -0.016273 0.015120
3.36672 5.43430 8.51217 0.007825 -0.002138 0.012225
3.90733 6.72819 3.38810 0.020992 -0.029091 -0.013955
6.23358 7.04652 2.73587 0.033559 0.011580 -0.004412
5.63652 6.88942 5.08793 -0.012093 0.003667 0.012561
3.50560 6.93885 6.15560 0.214324 0.103721 -0.020695
-----------------------------------------------------------------------------------
total drift: 0.013682 0.018450 -0.003026
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4231347448 eV
energy without entropy= -90.4386080206 energy(sigma->0) = -90.42829250
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.974 0.005 4.215
2 1.232 2.979 0.005 4.216
3 1.235 2.978 0.004 4.217
4 1.245 2.947 0.011 4.203
5 0.671 0.958 0.308 1.937
6 0.671 0.958 0.309 1.937
7 0.674 0.962 0.301 1.937
8 0.686 0.978 0.206 1.870
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 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 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 160.192
User time (sec): 159.396
System time (sec): 0.796
Elapsed time (sec): 160.362
Maximum memory used (kb): 882160.
Average memory used (kb): N/A
Minor page faults: 151277
Major page faults: 0
Voluntary context switches: 2667