./iterations/neb0_image03_iter289_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 09:59:37
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 0.459 0.260 0.481- 6 1.64 5 1.64
2 0.546 0.491 0.374- 6 1.64 8 1.65
3 0.306 0.365 0.679- 5 1.63 7 1.65
4 0.290 0.633 0.626- 18 0.96 7 1.65
5 0.325 0.242 0.574- 9 1.49 10 1.50 3 1.63 1 1.64
6 0.591 0.344 0.432- 11 1.48 12 1.50 1 1.64 2 1.64
7 0.251 0.512 0.730- 14 1.48 13 1.49 3 1.65 4 1.65
8 0.564 0.655 0.374- 16 1.49 17 1.49 15 1.51 2 1.65
9 0.341 0.115 0.652- 5 1.49
10 0.208 0.235 0.481- 5 1.50
11 0.654 0.268 0.321- 6 1.48
12 0.685 0.361 0.547- 6 1.50
13 0.104 0.499 0.751- 7 1.49
14 0.321 0.549 0.855- 7 1.48
15 0.427 0.717 0.370- 8 1.51
16 0.639 0.697 0.251- 8 1.49
17 0.635 0.699 0.498- 8 1.49
18 0.265 0.631 0.533- 4 0.96
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)
0.458659280 0.260266290 0.480540880
0.546373660 0.490892060 0.374264990
0.306227250 0.365166060 0.679215220
0.290341330 0.632974630 0.625589700
0.325166620 0.241502560 0.574396970
0.590622990 0.343994330 0.431961980
0.250888550 0.511655800 0.730166830
0.564316160 0.655197180 0.373846290
0.341324540 0.115309720 0.652398900
0.207796810 0.234806140 0.481346750
0.653536220 0.268086170 0.321022940
0.684819850 0.360600970 0.547260540
0.103765310 0.499248000 0.751145930
0.321117590 0.549317920 0.855270170
0.426883460 0.716576550 0.370356820
0.638536460 0.697243290 0.251424040
0.635102450 0.698785030 0.497867510
0.264607520 0.630895290 0.532981140
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)
0.45865928 0.26026629 0.48054088
0.54637366 0.49089206 0.37426499
0.30622725 0.36516606 0.67921522
0.29034133 0.63297463 0.62558970
0.32516662 0.24150256 0.57439697
0.59062299 0.34399433 0.43196198
0.25088855 0.51165580 0.73016683
0.56431616 0.65519718 0.37384629
0.34132454 0.11530972 0.65239890
0.20779681 0.23480614 0.48134675
0.65353622 0.26808617 0.32102294
0.68481985 0.36060097 0.54726054
0.10376531 0.49924800 0.75114593
0.32111759 0.54931792 0.85527017
0.42688346 0.71657655 0.37035682
0.63853646 0.69724329 0.25142404
0.63510245 0.69878503 0.49786751
0.26460752 0.63089529 0.53298114
position of ions in cartesian coordinates (Angst):
4.58659280 2.60266290 4.80540880
5.46373660 4.90892060 3.74264990
3.06227250 3.65166060 6.79215220
2.90341330 6.32974630 6.25589700
3.25166620 2.41502560 5.74396970
5.90622990 3.43994330 4.31961980
2.50888550 5.11655800 7.30166830
5.64316160 6.55197180 3.73846290
3.41324540 1.15309720 6.52398900
2.07796810 2.34806140 4.81346750
6.53536220 2.68086170 3.21022940
6.84819850 3.60600970 5.47260540
1.03765310 4.99248000 7.51145930
3.21117590 5.49317920 8.55270170
4.26883460 7.16576550 3.70356820
6.38536460 6.97243290 2.51424040
6.35102450 6.98785030 4.97867510
2.64607520 6.30895290 5.32981140
--------------------------------------------------------------------------------------------------------
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 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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 1350
Maximum index for augmentation-charges 4064 (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) : 0.3633433E+03 (-0.1432391E+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 = 843.76239536
-Hartree energ DENC = -2638.16874984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79182944
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00118592
eigenvalues EBANDS = -274.76815382
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.34332505 eV
energy without entropy = 363.34213914 energy(sigma->0) = 363.34292975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3621102E+03 (-0.3495718E+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 = 843.76239536
-Hartree energ DENC = -2638.16874984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79182944
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144975
eigenvalues EBANDS = -636.87857928
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.23316342 eV
energy without entropy = 1.23171367 energy(sigma->0) = 1.23268017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9713378E+02 (-0.9682083E+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 = 843.76239536
-Hartree energ DENC = -2638.16874984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79182944
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02026374
eigenvalues EBANDS = -734.03116886
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.90061216 eV
energy without entropy = -95.92087591 energy(sigma->0) = -95.90736674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4387306E+01 (-0.4378315E+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 = 843.76239536
-Hartree energ DENC = -2638.16874984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79182944
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02626027
eigenvalues EBANDS = -738.42447097
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28791774 eV
energy without entropy = -100.31417801 energy(sigma->0) = -100.29667117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8518233E-01 (-0.8516067E-01)
number of electron 50.0000033 magnetization
augmentation part 2.6838651 magnetization
Broyden mixing:
rms(total) = 0.22259E+01 rms(broyden)= 0.22248E+01
rms(prec ) = 0.27381E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.76239536
-Hartree energ DENC = -2638.16874984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79182944
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02590171
eigenvalues EBANDS = -738.50929474
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.37310007 eV
energy without entropy = -100.39900178 energy(sigma->0) = -100.38173397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8688181E+01 (-0.3150843E+01)
number of electron 50.0000028 magnetization
augmentation part 2.1196906 magnetization
Broyden mixing:
rms(total) = 0.11696E+01 rms(broyden)= 0.11692E+01
rms(prec ) = 0.13031E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1638
1.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.76239536
-Hartree energ DENC = -2741.78476202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.57829886
PAW double counting = 3105.99738882 -3044.42417887
entropy T*S EENTRO = 0.02585151
eigenvalues EBANDS = -631.47506383
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68491897 eV
energy without entropy = -91.71077048 energy(sigma->0) = -91.69353614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8265957E+00 (-0.1790134E+00)
number of electron 50.0000027 magnetization
augmentation part 2.0326594 magnetization
Broyden mixing:
rms(total) = 0.48344E+00 rms(broyden)= 0.48338E+00
rms(prec ) = 0.59044E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2574
1.1341 1.3806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.76239536
-Hartree energ DENC = -2767.94293929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.66811432
PAW double counting = 4725.88008826 -4664.42138796
entropy T*S EENTRO = 0.02569288
eigenvalues EBANDS = -606.46543802
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85832325 eV
energy without entropy = -90.88401613 energy(sigma->0) = -90.86688754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3852912E+00 (-0.5449424E-01)
number of electron 50.0000028 magnetization
augmentation part 2.0532945 magnetization
Broyden mixing:
rms(total) = 0.17062E+00 rms(broyden)= 0.17061E+00
rms(prec ) = 0.23221E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4675
2.1994 1.1015 1.1015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.76239536
-Hartree energ DENC = -2783.13477679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.91931253
PAW double counting = 5435.81383289 -5374.36128329
entropy T*S EENTRO = 0.02513636
eigenvalues EBANDS = -592.13280026
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47303201 eV
energy without entropy = -90.49816837 energy(sigma->0) = -90.48141079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8967897E-01 (-0.1359724E-01)
number of electron 50.0000027 magnetization
augmentation part 2.0573591 magnetization
Broyden mixing:
rms(total) = 0.43684E-01 rms(broyden)= 0.43662E-01
rms(prec ) = 0.87158E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5091
2.3589 1.1097 1.1097 1.4579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.76239536
-Hartree energ DENC = -2799.14657885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95211176
PAW double counting = 5742.63032918 -5681.23081828
entropy T*S EENTRO = 0.02496923
eigenvalues EBANDS = -577.01091265
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38335304 eV
energy without entropy = -90.40832227 energy(sigma->0) = -90.39167612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.6013445E-02 (-0.4563906E-02)
number of electron 50.0000027 magnetization
augmentation part 2.0470613 magnetization
Broyden mixing:
rms(total) = 0.32863E-01 rms(broyden)= 0.32847E-01
rms(prec ) = 0.57419E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4866
2.1476 2.1476 0.9071 1.1154 1.1154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.76239536
-Hartree energ DENC = -2807.39457301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30446182
PAW double counting = 5773.64070439 -5712.25562266
entropy T*S EENTRO = 0.02494098
eigenvalues EBANDS = -569.09479767
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37733959 eV
energy without entropy = -90.40228057 energy(sigma->0) = -90.38565325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3776354E-02 (-0.6778993E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0502726 magnetization
Broyden mixing:
rms(total) = 0.11774E-01 rms(broyden)= 0.11767E-01
rms(prec ) = 0.33916E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5223
2.6235 2.1652 1.0328 1.0328 1.1399 1.1399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.76239536
-Hartree energ DENC = -2808.34364518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25626106
PAW double counting = 5726.41844821 -5665.00110774
entropy T*S EENTRO = 0.02502417
eigenvalues EBANDS = -568.13364302
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38111595 eV
energy without entropy = -90.40614012 energy(sigma->0) = -90.38945734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3337320E-02 (-0.5529206E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0522951 magnetization
Broyden mixing:
rms(total) = 0.11844E-01 rms(broyden)= 0.11839E-01
rms(prec ) = 0.23630E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5308
2.6741 2.6741 1.1633 1.1633 0.9713 1.0346 1.0346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.76239536
-Hartree energ DENC = -2811.20886609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34467201
PAW double counting = 5727.19946748 -5665.77218927
entropy T*S EENTRO = 0.02495721
eigenvalues EBANDS = -565.37004116
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38445327 eV
energy without entropy = -90.40941048 energy(sigma->0) = -90.39277234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 831
total energy-change (2. order) :-0.3906492E-02 (-0.1410504E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0516437 magnetization
Broyden mixing:
rms(total) = 0.77622E-02 rms(broyden)= 0.77605E-02
rms(prec ) = 0.14621E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6901
3.5957 2.3705 2.3705 0.9458 1.0985 1.0985 1.0208 1.0208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.76239536
-Hartree energ DENC = -2812.47427230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34483846
PAW double counting = 5710.16793697 -5648.73405971
entropy T*S EENTRO = 0.02491492
eigenvalues EBANDS = -564.11526465
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38835976 eV
energy without entropy = -90.41327468 energy(sigma->0) = -90.39666473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3567585E-02 (-0.1274076E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0500771 magnetization
Broyden mixing:
rms(total) = 0.54792E-02 rms(broyden)= 0.54772E-02
rms(prec ) = 0.85321E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7375
4.4870 2.5593 2.3087 1.1591 1.1591 1.0761 0.9191 0.9847 0.9847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.76239536
-Hartree energ DENC = -2813.99542249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38981950
PAW double counting = 5724.69300662 -5663.25987901
entropy T*S EENTRO = 0.02488964
eigenvalues EBANDS = -562.64188818
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39192734 eV
energy without entropy = -90.41681698 energy(sigma->0) = -90.40022389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1886872E-02 (-0.2442601E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0502420 magnetization
Broyden mixing:
rms(total) = 0.24820E-02 rms(broyden)= 0.24815E-02
rms(prec ) = 0.46122E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8851
5.6767 2.6883 2.4386 1.8140 1.0269 1.0269 1.1154 1.1154 0.9489 0.9997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.76239536
-Hartree energ DENC = -2814.17555122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38131917
PAW double counting = 5717.09482735 -5655.66154759
entropy T*S EENTRO = 0.02488053
eigenvalues EBANDS = -562.45528901
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39381421 eV
energy without entropy = -90.41869475 energy(sigma->0) = -90.40210773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.1617629E-02 (-0.4129361E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0513440 magnetization
Broyden mixing:
rms(total) = 0.30490E-02 rms(broyden)= 0.30469E-02
rms(prec ) = 0.41485E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8378
5.9052 2.7601 2.5878 1.6245 1.0315 1.0315 1.1286 1.1286 1.0657 1.0657
0.8862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.76239536
-Hartree energ DENC = -2814.16729003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37128806
PAW double counting = 5715.03137280 -5653.59666673
entropy T*S EENTRO = 0.02488900
eigenvalues EBANDS = -562.45657150
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39543184 eV
energy without entropy = -90.42032084 energy(sigma->0) = -90.40372817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 813
total energy-change (2. order) :-0.3951731E-03 (-0.1049750E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0507451 magnetization
Broyden mixing:
rms(total) = 0.14489E-02 rms(broyden)= 0.14482E-02
rms(prec ) = 0.20601E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7851
6.0833 2.8468 2.2825 1.8808 1.0695 1.0695 1.1879 1.1879 1.0301 1.0301
0.9345 0.8188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.76239536
-Hartree energ DENC = -2814.24699174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37541359
PAW double counting = 5718.82599660 -5657.39263836
entropy T*S EENTRO = 0.02488936
eigenvalues EBANDS = -562.38004302
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39582702 eV
energy without entropy = -90.42071638 energy(sigma->0) = -90.40412347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2197660E-03 (-0.4721319E-05)
number of electron 50.0000027 magnetization
augmentation part 2.0507645 magnetization
Broyden mixing:
rms(total) = 0.86705E-03 rms(broyden)= 0.86632E-03
rms(prec ) = 0.13810E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8801
6.8350 3.3878 2.5651 2.1764 1.3062 0.9616 1.0091 1.0843 1.0843 1.0263
1.0263 0.9894 0.9894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.76239536
-Hartree energ DENC = -2814.19064304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37145034
PAW double counting = 5718.06134988 -5656.62756957
entropy T*S EENTRO = 0.02487408
eigenvalues EBANDS = -562.43305503
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39604678 eV
energy without entropy = -90.42092086 energy(sigma->0) = -90.40433814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 532
total energy-change (2. order) :-0.2364961E-03 (-0.2516626E-05)
number of electron 50.0000027 magnetization
augmentation part 2.0507070 magnetization
Broyden mixing:
rms(total) = 0.51557E-03 rms(broyden)= 0.51533E-03
rms(prec ) = 0.75246E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9027
7.0256 3.8626 2.4266 2.4067 1.6698 1.0720 1.0720 1.0042 1.0042 1.1240
1.1240 1.0507 0.8979 0.8979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.76239536
-Hartree energ DENC = -2814.20104561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37145698
PAW double counting = 5718.88239984 -5657.44895776
entropy T*S EENTRO = 0.02486550
eigenvalues EBANDS = -562.42254879
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39628328 eV
energy without entropy = -90.42114878 energy(sigma->0) = -90.40457178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.8019018E-04 (-0.1162332E-05)
number of electron 50.0000027 magnetization
augmentation part 2.0507688 magnetization
Broyden mixing:
rms(total) = 0.23994E-03 rms(broyden)= 0.23962E-03
rms(prec ) = 0.37027E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9485
7.3779 4.2969 2.6226 2.6226 1.5508 1.5508 1.0731 1.0731 1.0304 1.0304
1.0968 1.0968 1.0019 0.9016 0.9016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.76239536
-Hartree energ DENC = -2814.18131951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37029980
PAW double counting = 5718.40996590 -5656.97620935
entropy T*S EENTRO = 0.02486248
eigenvalues EBANDS = -562.44150935
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39636347 eV
energy without entropy = -90.42122595 energy(sigma->0) = -90.40465096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.4579564E-04 (-0.5581472E-06)
number of electron 50.0000027 magnetization
augmentation part 2.0507781 magnetization
Broyden mixing:
rms(total) = 0.16632E-03 rms(broyden)= 0.16627E-03
rms(prec ) = 0.22166E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9616
7.6401 4.6219 2.6645 2.5348 1.7638 1.7638 1.0990 1.0990 1.0160 1.0160
1.1269 1.1269 1.1382 0.9482 0.9129 0.9129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.76239536
-Hartree energ DENC = -2814.17328947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37016215
PAW double counting = 5718.22924922 -5656.79542500
entropy T*S EENTRO = 0.02486351
eigenvalues EBANDS = -562.44951623
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39640926 eV
energy without entropy = -90.42127277 energy(sigma->0) = -90.40469710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1150485E-04 (-0.2770842E-06)
number of electron 50.0000027 magnetization
augmentation part 2.0507738 magnetization
Broyden mixing:
rms(total) = 0.22421E-03 rms(broyden)= 0.22413E-03
rms(prec ) = 0.28083E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9504
7.6937 4.7951 2.7620 2.3910 2.0802 1.5420 1.5420 1.1189 1.1189 1.0479
1.0479 1.0658 1.0658 0.9183 0.9183 1.0247 1.0247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.76239536
-Hartree energ DENC = -2814.18047554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37065187
PAW double counting = 5718.26079919 -5656.82701004
entropy T*S EENTRO = 0.02486643
eigenvalues EBANDS = -562.44279924
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39642077 eV
energy without entropy = -90.42128720 energy(sigma->0) = -90.40470958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2646482E-05 (-0.7081062E-07)
number of electron 50.0000027 magnetization
augmentation part 2.0507738 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.76239536
-Hartree energ DENC = -2814.18254137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37072206
PAW double counting = 5718.20253178 -5656.76877108
entropy T*S EENTRO = 0.02486678
eigenvalues EBANDS = -562.44077815
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39642342 eV
energy without entropy = -90.42129019 energy(sigma->0) = -90.40471234
--------------------------------------------------------------------------------------------------------
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 -79.6897 2 -79.6364 3 -79.7024 4 -79.6173 5 -93.1509
6 -93.0791 7 -92.9653 8 -92.7933 9 -39.6569 10 -39.6490
11 -39.5780 12 -39.5805 13 -39.4989 14 -39.5469 15 -39.6905
16 -39.7354 17 -39.7022 18 -44.0627
E-fermi : -5.7603 XC(G=0): -2.6728 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2261 2.00000
2 -23.9913 2.00000
3 -23.6475 2.00000
4 -23.3368 2.00000
5 -14.1453 2.00000
6 -13.4487 2.00000
7 -12.6372 2.00000
8 -11.6824 2.00000
9 -10.4708 2.00000
10 -9.7430 2.00000
11 -9.4439 2.00000
12 -9.1009 2.00000
13 -8.9850 2.00000
14 -8.6976 2.00000
15 -8.3556 2.00000
16 -8.1007 2.00000
17 -7.9020 2.00000
18 -7.7037 2.00000
19 -7.2356 2.00000
20 -6.8647 2.00000
21 -6.7238 2.00000
22 -6.4405 2.00002
23 -6.3734 2.00013
24 -6.0462 2.06128
25 -5.9036 1.93104
26 -0.1136 0.00000
27 0.1534 0.00000
28 0.5802 0.00000
29 0.6563 0.00000
30 0.7306 0.00000
31 1.0729 0.00000
32 1.4787 0.00000
33 1.5765 0.00000
34 1.6325 0.00000
35 1.6762 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2267 2.00000
2 -23.9917 2.00000
3 -23.6482 2.00000
4 -23.3372 2.00000
5 -14.1456 2.00000
6 -13.4490 2.00000
7 -12.6376 2.00000
8 -11.6829 2.00000
9 -10.4699 2.00000
10 -9.7434 2.00000
11 -9.4465 2.00000
12 -9.1002 2.00000
13 -8.9848 2.00000
14 -8.6984 2.00000
15 -8.3561 2.00000
16 -8.1010 2.00000
17 -7.9030 2.00000
18 -7.7040 2.00000
19 -7.2366 2.00000
20 -6.8658 2.00000
21 -6.7253 2.00000
22 -6.4420 2.00002
23 -6.3760 2.00012
24 -6.0388 2.06409
25 -5.9113 1.95531
26 0.0028 0.00000
27 0.2799 0.00000
28 0.5223 0.00000
29 0.6298 0.00000
30 0.7741 0.00000
31 0.9191 0.00000
32 1.1684 0.00000
33 1.4824 0.00000
34 1.6390 0.00000
35 1.7989 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2267 2.00000
2 -23.9918 2.00000
3 -23.6481 2.00000
4 -23.3372 2.00000
5 -14.1453 2.00000
6 -13.4490 2.00000
7 -12.6382 2.00000
8 -11.6826 2.00000
9 -10.4686 2.00000
10 -9.7459 2.00000
11 -9.4463 2.00000
12 -9.1012 2.00000
13 -8.9832 2.00000
14 -8.6951 2.00000
15 -8.3566 2.00000
16 -8.1068 2.00000
17 -7.9046 2.00000
18 -7.7056 2.00000
19 -7.2366 2.00000
20 -6.8618 2.00000
21 -6.7240 2.00000
22 -6.4418 2.00002
23 -6.3723 2.00013
24 -6.0467 2.06107
25 -5.9002 1.91948
26 -0.0933 0.00000
27 0.2578 0.00000
28 0.5183 0.00000
29 0.6270 0.00000
30 0.8774 0.00000
31 1.0071 0.00000
32 1.1439 0.00000
33 1.5579 0.00000
34 1.5696 0.00000
35 1.7477 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2266 2.00000
2 -23.9919 2.00000
3 -23.6480 2.00000
4 -23.3372 2.00000
5 -14.1456 2.00000
6 -13.4489 2.00000
7 -12.6378 2.00000
8 -11.6828 2.00000
9 -10.4710 2.00000
10 -9.7433 2.00000
11 -9.4446 2.00000
12 -9.1026 2.00000
13 -8.9844 2.00000
14 -8.6982 2.00000
15 -8.3541 2.00000
16 -8.1025 2.00000
17 -7.9024 2.00000
18 -7.7053 2.00000
19 -7.2369 2.00000
20 -6.8641 2.00000
21 -6.7249 2.00000
22 -6.4412 2.00002
23 -6.3744 2.00013
24 -6.0471 2.06093
25 -5.9043 1.93340
26 -0.0998 0.00000
27 0.2069 0.00000
28 0.5250 0.00000
29 0.6379 0.00000
30 0.8713 0.00000
31 1.1272 0.00000
32 1.2945 0.00000
33 1.4241 0.00000
34 1.5622 0.00000
35 1.6806 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2266 2.00000
2 -23.9917 2.00000
3 -23.6481 2.00000
4 -23.3372 2.00000
5 -14.1453 2.00000
6 -13.4490 2.00000
7 -12.6382 2.00000
8 -11.6827 2.00000
9 -10.4673 2.00000
10 -9.7459 2.00000
11 -9.4485 2.00000
12 -9.1001 2.00000
13 -8.9824 2.00000
14 -8.6956 2.00000
15 -8.3567 2.00000
16 -8.1066 2.00000
17 -7.9048 2.00000
18 -7.7052 2.00000
19 -7.2367 2.00000
20 -6.8621 2.00000
21 -6.7245 2.00000
22 -6.4425 2.00002
23 -6.3745 2.00013
24 -6.0385 2.06418
25 -5.9072 1.94257
26 0.0276 0.00000
27 0.3376 0.00000
28 0.5027 0.00000
29 0.6774 0.00000
30 0.7923 0.00000
31 1.0433 0.00000
32 1.1540 0.00000
33 1.2427 0.00000
34 1.4387 0.00000
35 1.6442 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2267 2.00000
2 -23.9917 2.00000
3 -23.6480 2.00000
4 -23.3372 2.00000
5 -14.1454 2.00000
6 -13.4488 2.00000
7 -12.6384 2.00000
8 -11.6825 2.00000
9 -10.4683 2.00000
10 -9.7459 2.00000
11 -9.4464 2.00000
12 -9.1024 2.00000
13 -8.9821 2.00000
14 -8.6952 2.00000
15 -8.3547 2.00000
16 -8.1081 2.00000
17 -7.9045 2.00000
18 -7.7069 2.00000
19 -7.2369 2.00000
20 -6.8607 2.00000
21 -6.7238 2.00000
22 -6.4418 2.00002
23 -6.3727 2.00013
24 -6.0470 2.06098
25 -5.9003 1.91967
26 -0.0953 0.00000
27 0.2651 0.00000
28 0.6333 0.00000
29 0.6582 0.00000
30 0.8690 0.00000
31 0.9552 0.00000
32 1.2595 0.00000
33 1.4383 0.00000
34 1.4931 0.00000
35 1.6627 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2266 2.00000
2 -23.9917 2.00000
3 -23.6481 2.00000
4 -23.3373 2.00000
5 -14.1457 2.00000
6 -13.4489 2.00000
7 -12.6377 2.00000
8 -11.6828 2.00000
9 -10.4697 2.00000
10 -9.7434 2.00000
11 -9.4466 2.00000
12 -9.1013 2.00000
13 -8.9837 2.00000
14 -8.6988 2.00000
15 -8.3543 2.00000
16 -8.1024 2.00000
17 -7.9028 2.00000
18 -7.7047 2.00000
19 -7.2372 2.00000
20 -6.8646 2.00000
21 -6.7254 2.00000
22 -6.4417 2.00002
23 -6.3764 2.00012
24 -6.0386 2.06416
25 -5.9113 1.95518
26 -0.0050 0.00000
27 0.2822 0.00000
28 0.6152 0.00000
29 0.6650 0.00000
30 0.8024 0.00000
31 1.0581 0.00000
32 1.2045 0.00000
33 1.2875 0.00000
34 1.4577 0.00000
35 1.6688 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2262 2.00000
2 -23.9913 2.00000
3 -23.6477 2.00000
4 -23.3369 2.00000
5 -14.1452 2.00000
6 -13.4486 2.00000
7 -12.6381 2.00000
8 -11.6822 2.00000
9 -10.4668 2.00000
10 -9.7455 2.00000
11 -9.4482 2.00000
12 -9.1009 2.00000
13 -8.9811 2.00000
14 -8.6954 2.00000
15 -8.3544 2.00000
16 -8.1074 2.00000
17 -7.9043 2.00000
18 -7.7057 2.00000
19 -7.2364 2.00000
20 -6.8607 2.00000
21 -6.7238 2.00000
22 -6.4419 2.00002
23 -6.3744 2.00013
24 -6.0378 2.06444
25 -5.9067 1.94109
26 0.0187 0.00000
27 0.3091 0.00000
28 0.5538 0.00000
29 0.7518 0.00000
30 0.8769 0.00000
31 1.1003 0.00000
32 1.1685 0.00000
33 1.2935 0.00000
34 1.4198 0.00000
35 1.6348 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
13.681 -16.764 -0.032 -0.022 -0.000 0.040 0.028 0.000
-16.764 20.570 0.041 0.028 0.000 -0.052 -0.035 -0.001
-0.032 0.041 -10.247 0.020 -0.046 12.657 -0.027 0.061
-0.022 0.028 0.020 -10.256 0.065 -0.027 12.670 -0.086
-0.000 0.000 -0.046 0.065 -10.340 0.061 -0.086 12.782
0.040 -0.052 12.657 -0.027 0.061 -15.553 0.036 -0.082
0.028 -0.035 -0.027 12.670 -0.086 0.036 -15.570 0.116
0.000 -0.001 0.061 -0.086 12.782 -0.082 0.116 -15.721
total augmentation occupancy for first ion, spin component: 1
3.021 0.579 0.111 0.073 0.001 0.045 0.030 0.000
0.579 0.140 0.103 0.071 0.001 0.020 0.014 0.000
0.111 0.103 2.271 -0.039 0.095 0.279 -0.027 0.063
0.073 0.071 -0.039 2.300 -0.131 -0.027 0.294 -0.089
0.001 0.001 0.095 -0.131 2.459 0.063 -0.089 0.407
0.045 0.020 0.279 -0.027 0.063 0.039 -0.008 0.018
0.030 0.014 -0.027 0.294 -0.089 -0.008 0.044 -0.025
0.000 0.000 0.063 -0.089 0.407 0.018 -0.025 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 -38.84319 919.42928 -36.82581 17.68232 -78.57802 -597.30797
Hartree 738.49160 1369.30134 706.39182 -1.41594 -42.79026 -440.64569
E(xc) -204.36085 -203.53452 -204.10967 0.05351 -0.07007 -0.24764
Local -1292.21981 -2848.49327 -1242.20996 -13.71575 118.22793 1031.21647
n-local 15.67873 15.29400 16.92190 0.31072 -0.42545 -0.06687
augment 8.18000 7.08508 6.77039 -0.15025 0.16966 0.07600
Kinetic 761.98506 730.17551 742.44686 -2.65845 3.60202 6.98314
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5554014 -3.2095155 -3.0814162 0.1061597 0.1358152 0.0074426
in kB -5.6963835 -5.1422129 -4.9369752 0.1700867 0.2176000 0.0119244
external PRESSURE = -5.2585239 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
-----------------------------------------------------------------------------------------------
-.278E+02 0.159E+03 0.642E+02 0.277E+02 -.172E+03 -.732E+02 0.593E-01 0.131E+02 0.904E+01 -.958E-04 -.315E-03 0.452E-04
-.327E+02 -.452E+02 0.123E+03 0.205E+02 0.419E+02 -.135E+03 0.122E+02 0.338E+01 0.116E+02 -.815E-05 -.527E-04 -.515E-04
0.410E+02 0.665E+02 -.136E+03 -.341E+02 -.700E+02 0.148E+03 -.695E+01 0.359E+01 -.114E+02 -.218E-03 -.346E-03 0.688E-05
0.249E+02 -.185E+03 -.214E+02 -.520E+01 0.210E+03 0.409E+02 -.195E+02 -.252E+02 -.191E+02 -.849E-04 0.428E-03 0.607E-04
0.953E+02 0.145E+03 -.252E+01 -.976E+02 -.147E+03 0.231E+01 0.231E+01 0.248E+01 0.275E-01 -.431E-03 -.242E-03 0.243E-03
-.156E+03 0.671E+02 0.241E+02 0.160E+03 -.681E+02 -.241E+02 -.369E+01 0.112E+01 0.353E-01 0.332E-03 0.163E-03 -.165E-03
0.905E+02 -.383E+02 -.140E+03 -.922E+02 0.400E+02 0.143E+03 0.172E+01 -.166E+01 -.244E+01 -.110E-04 -.724E-06 -.299E-04
-.447E+02 -.142E+03 0.401E+02 0.453E+02 0.146E+03 -.397E+02 -.854E+00 -.325E+01 -.246E+00 -.972E-04 -.326E-05 0.931E-05
0.335E+01 0.439E+02 -.243E+02 -.302E+01 -.465E+02 0.259E+02 -.349E+00 0.268E+01 -.165E+01 -.718E-04 -.594E-04 -.822E-05
0.429E+02 0.173E+02 0.272E+02 -.452E+02 -.175E+02 -.290E+02 0.241E+01 0.153E+00 0.193E+01 -.425E-04 -.539E-04 0.183E-04
-.306E+02 0.276E+02 0.351E+02 0.319E+02 -.293E+02 -.375E+02 -.136E+01 0.163E+01 0.240E+01 0.422E-04 -.516E-04 0.513E-05
-.422E+02 0.366E+01 -.294E+02 0.441E+02 -.331E+01 0.318E+02 -.195E+01 -.329E+00 -.239E+01 0.468E-04 -.226E-04 -.193E-04
0.475E+02 -.177E+01 -.187E+02 -.506E+02 0.153E+01 0.191E+02 0.309E+01 0.258E+00 -.467E+00 -.428E-04 -.127E-04 0.102E-04
-.107E+02 -.145E+02 -.468E+02 0.122E+02 0.152E+02 0.495E+02 -.153E+01 -.839E+00 -.271E+01 -.733E-05 0.318E-04 0.303E-04
0.238E+02 -.301E+02 0.153E+02 -.263E+02 0.313E+02 -.154E+02 0.272E+01 -.126E+01 0.754E-01 -.119E-04 0.640E-04 0.148E-04
-.224E+02 -.215E+02 0.332E+02 0.239E+02 0.223E+02 -.357E+02 -.153E+01 -.879E+00 0.257E+01 -.935E-05 0.475E-04 0.286E-06
-.269E+02 -.255E+02 -.241E+02 0.284E+02 0.265E+02 0.266E+02 -.144E+01 -.904E+00 -.260E+01 -.348E-04 0.379E-04 -.164E-04
0.373E+02 -.193E+02 0.882E+02 -.396E+02 0.194E+02 -.969E+02 0.215E+01 -.531E-01 0.830E+01 0.670E-05 0.525E-04 0.373E-04
-----------------------------------------------------------------------------------------------
0.125E+02 0.596E+01 0.702E+01 0.924E-13 0.284E-13 0.711E-13 -.125E+02 -.595E+01 -.701E+01 -.740E-03 -.334E-03 0.191E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.58659 2.60266 4.80541 -0.083550 -0.020579 0.092145
5.46374 4.90892 3.74265 0.031643 0.116435 -0.019098
3.06227 3.65166 6.79215 0.016632 0.067826 0.077039
2.90341 6.32975 6.25590 0.169311 0.038294 0.385523
3.25167 2.41503 5.74397 0.006973 -0.147575 -0.189311
5.90623 3.43994 4.31962 0.117200 0.049441 0.019151
2.50889 5.11656 7.30167 0.014594 -0.003155 0.028997
5.64316 6.55197 3.73846 -0.295909 -0.091231 0.093140
3.41325 1.15310 6.52399 -0.023230 0.098473 -0.038701
2.07797 2.34806 4.81347 0.068129 0.005553 0.116014
6.53536 2.68086 3.21023 -0.005913 -0.043635 -0.005180
6.84820 3.60601 5.47261 -0.086597 0.020834 -0.067845
1.03765 4.99248 7.51146 0.000470 0.019548 -0.077032
3.21118 5.49318 8.55270 -0.002564 -0.055579 0.010253
4.26883 7.16577 3.70357 0.194771 -0.063132 -0.017238
6.38536 6.97243 2.51424 0.033653 -0.006759 0.039339
6.35102 6.98785 4.97868 0.034003 0.040892 -0.065481
2.64608 6.30895 5.32981 -0.189616 -0.025650 -0.381714
-----------------------------------------------------------------------------------
total drift: -0.000104 0.009989 0.011351
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3964234152 eV
energy without entropy= -90.4212901936 energy(sigma->0) = -90.40471234
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.980 0.004 4.218
2 1.233 2.975 0.005 4.213
3 1.233 2.982 0.004 4.219
4 1.243 2.955 0.010 4.209
5 0.669 0.953 0.311 1.933
6 0.669 0.958 0.311 1.938
7 0.674 0.958 0.302 1.934
8 0.686 0.970 0.200 1.857
9 0.151 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.156 0.006 0.000 0.163
--------------------------------------------------
tot 9.16 15.74 1.15 26.05
total amount of memory used by VASP MPI-rank0 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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): 159.634
User time (sec): 158.770
System time (sec): 0.864
Elapsed time (sec): 159.708
Maximum memory used (kb): 894200.
Average memory used (kb): N/A
Minor page faults: 177032
Major page faults: 0
Voluntary context switches: 3040