iterations/neb0_image05_iter268_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 09:00:40
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 0.471 0.265 0.490- 6 1.63 5 1.65
2 0.598 0.503 0.523- 6 1.65 8 1.67
3 0.253 0.366 0.622- 5 1.63 7 1.64
4 0.170 0.602 0.525- 18 0.97 7 1.65
5 0.324 0.233 0.558- 10 1.49 9 1.49 3 1.63 1 1.65
6 0.611 0.346 0.473- 12 1.49 11 1.49 1 1.63 2 1.65
7 0.235 0.526 0.656- 13 1.47 14 1.50 3 1.64 4 1.65
8 0.577 0.656 0.461- 15 1.49 17 1.49 16 1.50 2 1.67
9 0.341 0.136 0.669- 5 1.49
10 0.241 0.179 0.447- 5 1.49
11 0.648 0.344 0.328- 6 1.49
12 0.715 0.283 0.558- 6 1.49
13 0.134 0.541 0.761- 7 1.47
14 0.366 0.582 0.702- 7 1.50
15 0.531 0.753 0.564- 8 1.49
16 0.475 0.648 0.352- 8 1.50
17 0.707 0.706 0.406- 8 1.49
18 0.213 0.604 0.438- 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)
0.470520330 0.265031510 0.490163520
0.598184430 0.502920700 0.523078410
0.253428160 0.365708090 0.622210670
0.170084660 0.602356140 0.524606710
0.323922370 0.233083340 0.557921530
0.611211360 0.346497780 0.472953000
0.235217830 0.525586080 0.655648550
0.577012750 0.655975880 0.460876290
0.340730410 0.135572440 0.668749690
0.241339870 0.179283780 0.446826230
0.647639870 0.343844480 0.328197040
0.715360810 0.282561380 0.557630400
0.133601460 0.540540220 0.760890330
0.365734570 0.582068740 0.702444330
0.531288870 0.753319940 0.563996380
0.475016550 0.648357620 0.351514280
0.706799890 0.705555690 0.405773140
0.212991850 0.604254320 0.437577700
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)
0.47052033 0.26503151 0.49016352
0.59818443 0.50292070 0.52307841
0.25342816 0.36570809 0.62221067
0.17008466 0.60235614 0.52460671
0.32392237 0.23308334 0.55792153
0.61121136 0.34649778 0.47295300
0.23521783 0.52558608 0.65564855
0.57701275 0.65597588 0.46087629
0.34073041 0.13557244 0.66874969
0.24133987 0.17928378 0.44682623
0.64763987 0.34384448 0.32819704
0.71536081 0.28256138 0.55763040
0.13360146 0.54054022 0.76089033
0.36573457 0.58206874 0.70244433
0.53128887 0.75331994 0.56399638
0.47501655 0.64835762 0.35151428
0.70679989 0.70555569 0.40577314
0.21299185 0.60425432 0.43757770
position of ions in cartesian coordinates (Angst):
4.70520330 2.65031510 4.90163520
5.98184430 5.02920700 5.23078410
2.53428160 3.65708090 6.22210670
1.70084660 6.02356140 5.24606710
3.23922370 2.33083340 5.57921530
6.11211360 3.46497780 4.72953000
2.35217830 5.25586080 6.55648550
5.77012750 6.55975880 4.60876290
3.40730410 1.35572440 6.68749690
2.41339870 1.79283780 4.46826230
6.47639870 3.43844480 3.28197040
7.15360810 2.82561380 5.57630400
1.33601460 5.40540220 7.60890330
3.65734570 5.82068740 7.02444330
5.31288870 7.53319940 5.63996380
4.75016550 6.48357620 3.51514280
7.06799890 7.05555690 4.05773140
2.12991850 6.04254320 4.37577700
--------------------------------------------------------------------------------------------------------
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 1342
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 : 624
total energy-change (2. order) : 0.3672817E+03 (-0.1430418E+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 = 891.95368584
-Hartree energ DENC = -2687.16953229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83599516
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00289788
eigenvalues EBANDS = -270.06039946
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.28166937 eV
energy without entropy = 367.28456724 energy(sigma->0) = 367.28263532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3633972E+03 (-0.3498196E+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 = 891.95368584
-Hartree energ DENC = -2687.16953229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83599516
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145195
eigenvalues EBANDS = -633.46190760
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.88451106 eV
energy without entropy = 3.88305911 energy(sigma->0) = 3.88402707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9930956E+02 (-0.9896344E+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 = 891.95368584
-Hartree energ DENC = -2687.16953229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83599516
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01713434
eigenvalues EBANDS = -732.78715277
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.42505173 eV
energy without entropy = -95.44218607 energy(sigma->0) = -95.43076317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4733716E+01 (-0.4722626E+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 = 891.95368584
-Hartree energ DENC = -2687.16953229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83599516
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02089383
eigenvalues EBANDS = -737.52462833
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.15876779 eV
energy without entropy = -100.17966162 energy(sigma->0) = -100.16573240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9232617E-01 (-0.9228139E-01)
number of electron 49.9999965 magnetization
augmentation part 2.6744803 magnetization
Broyden mixing:
rms(total) = 0.22180E+01 rms(broyden)= 0.22168E+01
rms(prec ) = 0.27299E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.95368584
-Hartree energ DENC = -2687.16953229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83599516
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02055610
eigenvalues EBANDS = -737.61661677
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25109396 eV
energy without entropy = -100.27165007 energy(sigma->0) = -100.25794600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8643120E+01 (-0.3116129E+01)
number of electron 49.9999969 magnetization
augmentation part 2.1082104 magnetization
Broyden mixing:
rms(total) = 0.11674E+01 rms(broyden)= 0.11670E+01
rms(prec ) = 0.13014E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1624
1.1624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.95368584
-Hartree energ DENC = -2789.95955266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60409457
PAW double counting = 3097.46869513 -3035.88349158
entropy T*S EENTRO = 0.02339504
eigenvalues EBANDS = -631.44995126
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.60797372 eV
energy without entropy = -91.63136876 energy(sigma->0) = -91.61577207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8235184E+00 (-0.1757987E+00)
number of electron 49.9999968 magnetization
augmentation part 2.0242311 magnetization
Broyden mixing:
rms(total) = 0.48288E+00 rms(broyden)= 0.48281E+00
rms(prec ) = 0.58919E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2627
1.1329 1.3926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.95368584
-Hartree energ DENC = -2815.65852946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.67023687
PAW double counting = 4701.39752923 -4639.91469993
entropy T*S EENTRO = 0.02163814
eigenvalues EBANDS = -606.88946722
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.78445533 eV
energy without entropy = -90.80609347 energy(sigma->0) = -90.79166804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3784115E+00 (-0.5522908E-01)
number of electron 49.9999968 magnetization
augmentation part 2.0458880 magnetization
Broyden mixing:
rms(total) = 0.16661E+00 rms(broyden)= 0.16660E+00
rms(prec ) = 0.22818E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4647
2.1914 1.1014 1.1014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.95368584
-Hartree energ DENC = -2830.84537256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.91858518
PAW double counting = 5420.45011404 -5358.97533675
entropy T*S EENTRO = 0.02143005
eigenvalues EBANDS = -592.56430085
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40604385 eV
energy without entropy = -90.42747390 energy(sigma->0) = -90.41318720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8710532E-01 (-0.1268623E-01)
number of electron 49.9999969 magnetization
augmentation part 2.0489314 magnetization
Broyden mixing:
rms(total) = 0.43240E-01 rms(broyden)= 0.43215E-01
rms(prec ) = 0.87788E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5153
2.3862 1.1056 1.1056 1.4636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.95368584
-Hartree energ DENC = -2846.63574021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92861070
PAW double counting = 5717.89227633 -5656.47529233
entropy T*S EENTRO = 0.02314189
eigenvalues EBANDS = -577.64077195
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31893853 eV
energy without entropy = -90.34208042 energy(sigma->0) = -90.32665249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8707157E-02 (-0.4197265E-02)
number of electron 49.9999969 magnetization
augmentation part 2.0391745 magnetization
Broyden mixing:
rms(total) = 0.32469E-01 rms(broyden)= 0.32445E-01
rms(prec ) = 0.59047E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5322
2.2122 2.2122 0.9481 1.1442 1.1442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.95368584
-Hartree energ DENC = -2855.01218589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28475682
PAW double counting = 5755.59850826 -5694.19622725
entropy T*S EENTRO = 0.02603095
eigenvalues EBANDS = -569.59995130
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31023137 eV
energy without entropy = -90.33626233 energy(sigma->0) = -90.31890836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2505436E-02 (-0.8751769E-03)
number of electron 49.9999969 magnetization
augmentation part 2.0434339 magnetization
Broyden mixing:
rms(total) = 0.13586E-01 rms(broyden)= 0.13575E-01
rms(prec ) = 0.34934E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4998
2.5256 2.1577 1.0168 1.0168 1.1408 1.1408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.95368584
-Hartree energ DENC = -2856.01949217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22074941
PAW double counting = 5697.62324372 -5636.18537153
entropy T*S EENTRO = 0.02519115
eigenvalues EBANDS = -568.56589444
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31273681 eV
energy without entropy = -90.33792796 energy(sigma->0) = -90.32113386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1775939E-02 (-0.5587994E-03)
number of electron 49.9999969 magnetization
augmentation part 2.0446847 magnetization
Broyden mixing:
rms(total) = 0.14333E-01 rms(broyden)= 0.14326E-01
rms(prec ) = 0.27736E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5159
2.6517 2.6517 0.9475 1.1454 1.1454 1.0349 1.0349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.95368584
-Hartree energ DENC = -2858.53409736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30470088
PAW double counting = 5705.20903590 -5643.76677222
entropy T*S EENTRO = 0.02488450
eigenvalues EBANDS = -566.14110148
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31451275 eV
energy without entropy = -90.33939724 energy(sigma->0) = -90.32280758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3148308E-02 (-0.3148542E-03)
number of electron 49.9999969 magnetization
augmentation part 2.0428888 magnetization
Broyden mixing:
rms(total) = 0.99276E-02 rms(broyden)= 0.99188E-02
rms(prec ) = 0.18038E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5554
3.0167 2.5361 1.7629 0.9327 1.0946 1.0946 1.0030 1.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.95368584
-Hartree energ DENC = -2860.18151280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32094221
PAW double counting = 5689.60765291 -5628.16027242
entropy T*S EENTRO = 0.02542045
eigenvalues EBANDS = -564.51872844
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31766106 eV
energy without entropy = -90.34308150 energy(sigma->0) = -90.32613454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 660
total energy-change (2. order) :-0.3577868E-02 (-0.1108941E-03)
number of electron 49.9999969 magnetization
augmentation part 2.0424481 magnetization
Broyden mixing:
rms(total) = 0.74956E-02 rms(broyden)= 0.74947E-02
rms(prec ) = 0.11938E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6119
3.6277 2.4766 2.2195 1.1693 1.1693 1.0216 0.9318 0.9454 0.9454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.95368584
-Hartree energ DENC = -2861.42662210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34934324
PAW double counting = 5697.54362701 -5636.09397859
entropy T*S EENTRO = 0.02532194
eigenvalues EBANDS = -563.30776747
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32123893 eV
energy without entropy = -90.34656087 energy(sigma->0) = -90.32967957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.2710563E-02 (-0.7412209E-04)
number of electron 49.9999969 magnetization
augmentation part 2.0423902 magnetization
Broyden mixing:
rms(total) = 0.27117E-02 rms(broyden)= 0.27083E-02
rms(prec ) = 0.58878E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7727
5.0323 2.5415 2.3489 1.7155 1.1153 1.1153 0.9557 0.9557 0.9736 0.9736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.95368584
-Hartree energ DENC = -2861.99167679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35718515
PAW double counting = 5697.33642684 -5635.88788032
entropy T*S EENTRO = 0.02523270
eigenvalues EBANDS = -562.75207411
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32394949 eV
energy without entropy = -90.34918219 energy(sigma->0) = -90.33236039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) :-0.2188131E-02 (-0.4045063E-04)
number of electron 49.9999969 magnetization
augmentation part 2.0429752 magnetization
Broyden mixing:
rms(total) = 0.39259E-02 rms(broyden)= 0.39224E-02
rms(prec ) = 0.57937E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7229
5.4384 2.6555 2.4043 0.9818 0.9818 1.3569 1.1393 1.1393 1.0183 1.0183
0.8178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.95368584
-Hartree energ DENC = -2862.23055644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35162032
PAW double counting = 5696.34883737 -5634.89905690
entropy T*S EENTRO = 0.02504600
eigenvalues EBANDS = -562.51086501
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32613762 eV
energy without entropy = -90.35118362 energy(sigma->0) = -90.33448629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.3845968E-03 (-0.6818962E-05)
number of electron 49.9999969 magnetization
augmentation part 2.0429115 magnetization
Broyden mixing:
rms(total) = 0.17825E-02 rms(broyden)= 0.17802E-02
rms(prec ) = 0.29419E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7215
5.5640 2.5811 2.5811 1.5601 1.5601 0.9912 0.9912 1.1620 1.1620 0.9614
0.8945 0.6492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.95368584
-Hartree energ DENC = -2862.23113899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34994295
PAW double counting = 5696.82629438 -5635.37690868
entropy T*S EENTRO = 0.02524092
eigenvalues EBANDS = -562.50878983
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32652222 eV
energy without entropy = -90.35176314 energy(sigma->0) = -90.33493586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.7581925E-03 (-0.2253313E-04)
number of electron 49.9999969 magnetization
augmentation part 2.0424619 magnetization
Broyden mixing:
rms(total) = 0.26121E-02 rms(broyden)= 0.26095E-02
rms(prec ) = 0.35635E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8122
6.7552 3.1557 2.3063 2.3063 0.9950 0.9950 1.1420 1.1420 1.0975 1.0975
0.9843 0.7909 0.7909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.95368584
-Hartree energ DENC = -2862.31641193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35185604
PAW double counting = 5699.05422266 -5637.60581799
entropy T*S EENTRO = 0.02531096
eigenvalues EBANDS = -562.42527719
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32728041 eV
energy without entropy = -90.35259137 energy(sigma->0) = -90.33571740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3023872E-03 (-0.5043036E-05)
number of electron 49.9999969 magnetization
augmentation part 2.0427320 magnetization
Broyden mixing:
rms(total) = 0.99740E-03 rms(broyden)= 0.99585E-03
rms(prec ) = 0.13905E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7968
7.1579 3.2817 2.3999 2.2908 0.9936 0.9936 1.3565 0.9379 0.9379 1.0854
1.0854 0.8333 0.9008 0.9008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.95368584
-Hartree energ DENC = -2862.23458289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34487165
PAW double counting = 5697.19375157 -5635.74470736
entropy T*S EENTRO = 0.02520064
eigenvalues EBANDS = -562.50095345
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32758280 eV
energy without entropy = -90.35278344 energy(sigma->0) = -90.33598301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9939356E-04 (-0.3353431E-05)
number of electron 49.9999969 magnetization
augmentation part 2.0427255 magnetization
Broyden mixing:
rms(total) = 0.36177E-03 rms(broyden)= 0.36012E-03
rms(prec ) = 0.58947E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8059
7.3719 3.5776 2.3914 2.3914 0.9917 0.9917 1.3412 1.3412 1.1602 1.1602
0.9351 0.9351 0.9257 0.7870 0.7870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.95368584
-Hartree energ DENC = -2862.24340757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34562668
PAW double counting = 5697.53615820 -5636.08710051
entropy T*S EENTRO = 0.02523007
eigenvalues EBANDS = -562.49302610
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32768219 eV
energy without entropy = -90.35291226 energy(sigma->0) = -90.33609221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.8569075E-04 (-0.6973923E-06)
number of electron 49.9999969 magnetization
augmentation part 2.0427155 magnetization
Broyden mixing:
rms(total) = 0.22958E-03 rms(broyden)= 0.22943E-03
rms(prec ) = 0.37773E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8757
7.7732 4.3033 2.6788 2.3045 1.7587 0.9835 0.9835 1.4082 0.9523 0.9523
1.1219 1.1219 1.1169 0.9316 0.8104 0.8104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.95368584
-Hartree energ DENC = -2862.24083452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34578644
PAW double counting = 5697.50809892 -5636.05904207
entropy T*S EENTRO = 0.02523812
eigenvalues EBANDS = -562.49585181
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32776788 eV
energy without entropy = -90.35300600 energy(sigma->0) = -90.33618059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 463
total energy-change (2. order) :-0.3694939E-04 (-0.5266592E-06)
number of electron 49.9999969 magnetization
augmentation part 2.0427286 magnetization
Broyden mixing:
rms(total) = 0.20583E-03 rms(broyden)= 0.20572E-03
rms(prec ) = 0.28573E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8699
7.8589 4.5854 2.7347 2.4725 1.9819 0.9877 0.9877 0.9898 0.9898 1.2113
1.2113 1.1547 1.1547 0.9981 0.8445 0.8129 0.8129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.95368584
-Hartree energ DENC = -2862.23597725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34569959
PAW double counting = 5697.33698857 -5635.88787670
entropy T*S EENTRO = 0.02522862
eigenvalues EBANDS = -562.50070471
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32780483 eV
energy without entropy = -90.35303345 energy(sigma->0) = -90.33621437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.8506895E-05 (-0.1405099E-06)
number of electron 49.9999969 magnetization
augmentation part 2.0427286 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.95368584
-Hartree energ DENC = -2862.23254537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34557251
PAW double counting = 5697.23963731 -5635.79050622
entropy T*S EENTRO = 0.02523598
eigenvalues EBANDS = -562.50404458
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32781334 eV
energy without entropy = -90.35304932 energy(sigma->0) = -90.33622533
--------------------------------------------------------------------------------------------------------
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 -79.8239 2 -79.7122 3 -79.6195 4 -79.4423 5 -93.1691
6 -93.1945 7 -92.8255 8 -92.8856 9 -39.7304 10 -39.7319
11 -39.7482 12 -39.7248 13 -39.4114 14 -39.3460 15 -39.8602
16 -39.8809 17 -39.7212 18 -43.8241
E-fermi : -5.7921 XC(G=0): -2.6418 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1860 2.00000
2 -23.9315 2.00000
3 -23.6107 2.00000
4 -23.3376 2.00000
5 -14.1364 2.00000
6 -13.4186 2.00000
7 -12.6026 2.00000
8 -11.6815 2.00000
9 -10.5748 2.00000
10 -9.6439 2.00000
11 -9.5524 2.00000
12 -9.2439 2.00000
13 -8.8799 2.00000
14 -8.7385 2.00000
15 -8.4452 2.00000
16 -8.0164 2.00000
17 -7.7977 2.00000
18 -7.7560 2.00000
19 -7.2557 2.00000
20 -6.9171 2.00000
21 -6.7768 2.00000
22 -6.4818 2.00001
23 -6.3171 2.00130
24 -5.9983 2.05616
25 -5.9392 1.94349
26 -0.0699 0.00000
27 0.0549 0.00000
28 0.3494 0.00000
29 0.6283 0.00000
30 0.6743 0.00000
31 1.3720 0.00000
32 1.3836 0.00000
33 1.5192 0.00000
34 1.6541 0.00000
35 1.7155 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1865 2.00000
2 -23.9319 2.00000
3 -23.6111 2.00000
4 -23.3382 2.00000
5 -14.1366 2.00000
6 -13.4191 2.00000
7 -12.6030 2.00000
8 -11.6817 2.00000
9 -10.5754 2.00000
10 -9.6427 2.00000
11 -9.5520 2.00000
12 -9.2434 2.00000
13 -8.8855 2.00000
14 -8.7395 2.00000
15 -8.4433 2.00000
16 -8.0222 2.00000
17 -7.7963 2.00000
18 -7.7511 2.00000
19 -7.2573 2.00000
20 -6.9213 2.00000
21 -6.7766 2.00000
22 -6.4834 2.00001
23 -6.3178 2.00128
24 -5.9983 2.05614
25 -5.9411 1.94922
26 -0.0032 0.00000
27 0.1905 0.00000
28 0.3525 0.00000
29 0.5614 0.00000
30 0.8506 0.00000
31 0.9746 0.00000
32 1.3014 0.00000
33 1.4735 0.00000
34 1.6320 0.00000
35 1.7248 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1864 2.00000
2 -23.9319 2.00000
3 -23.6112 2.00000
4 -23.3381 2.00000
5 -14.1363 2.00000
6 -13.4190 2.00000
7 -12.6039 2.00000
8 -11.6815 2.00000
9 -10.5715 2.00000
10 -9.6511 2.00000
11 -9.5507 2.00000
12 -9.2432 2.00000
13 -8.8781 2.00000
14 -8.7395 2.00000
15 -8.4502 2.00000
16 -8.0211 2.00000
17 -7.7960 2.00000
18 -7.7556 2.00000
19 -7.2556 2.00000
20 -6.9136 2.00000
21 -6.7798 2.00000
22 -6.4812 2.00001
23 -6.3203 2.00121
24 -5.9980 2.05590
25 -5.9373 1.93730
26 -0.0580 0.00000
27 0.1677 0.00000
28 0.5026 0.00000
29 0.5553 0.00000
30 0.6638 0.00000
31 1.0119 0.00000
32 1.3849 0.00000
33 1.5137 0.00000
34 1.5648 0.00000
35 1.6952 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1865 2.00000
2 -23.9319 2.00000
3 -23.6112 2.00000
4 -23.3382 2.00000
5 -14.1366 2.00000
6 -13.4189 2.00000
7 -12.6030 2.00000
8 -11.6821 2.00000
9 -10.5750 2.00000
10 -9.6442 2.00000
11 -9.5528 2.00000
12 -9.2443 2.00000
13 -8.8803 2.00000
14 -8.7390 2.00000
15 -8.4458 2.00000
16 -8.0169 2.00000
17 -7.7984 2.00000
18 -7.7566 2.00000
19 -7.2565 2.00000
20 -6.9181 2.00000
21 -6.7775 2.00000
22 -6.4826 2.00001
23 -6.3176 2.00128
24 -5.9990 2.05672
25 -5.9401 1.94619
26 -0.0692 0.00000
27 0.0645 0.00000
28 0.4708 0.00000
29 0.6652 0.00000
30 0.7370 0.00000
31 0.9885 0.00000
32 1.3940 0.00000
33 1.4734 0.00000
34 1.5964 0.00000
35 1.6595 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1864 2.00000
2 -23.9320 2.00000
3 -23.6112 2.00000
4 -23.3381 2.00000
5 -14.1363 2.00000
6 -13.4192 2.00000
7 -12.6037 2.00000
8 -11.6813 2.00000
9 -10.5717 2.00000
10 -9.6494 2.00000
11 -9.5498 2.00000
12 -9.2421 2.00000
13 -8.8832 2.00000
14 -8.7401 2.00000
15 -8.4478 2.00000
16 -8.0264 2.00000
17 -7.7942 2.00000
18 -7.7499 2.00000
19 -7.2565 2.00000
20 -6.9168 2.00000
21 -6.7793 2.00000
22 -6.4820 2.00001
23 -6.3202 2.00121
24 -5.9972 2.05521
25 -5.9384 1.94098
26 0.0182 0.00000
27 0.2501 0.00000
28 0.5217 0.00000
29 0.6118 0.00000
30 0.7078 0.00000
31 1.0864 0.00000
32 1.2738 0.00000
33 1.2983 0.00000
34 1.4172 0.00000
35 1.5283 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1863 2.00000
2 -23.9319 2.00000
3 -23.6111 2.00000
4 -23.3383 2.00000
5 -14.1363 2.00000
6 -13.4190 2.00000
7 -12.6038 2.00000
8 -11.6816 2.00000
9 -10.5714 2.00000
10 -9.6510 2.00000
11 -9.5507 2.00000
12 -9.2430 2.00000
13 -8.8780 2.00000
14 -8.7395 2.00000
15 -8.4504 2.00000
16 -8.0210 2.00000
17 -7.7960 2.00000
18 -7.7554 2.00000
19 -7.2557 2.00000
20 -6.9136 2.00000
21 -6.7799 2.00000
22 -6.4813 2.00001
23 -6.3201 2.00121
24 -5.9979 2.05579
25 -5.9373 1.93721
26 -0.0544 0.00000
27 0.1353 0.00000
28 0.5666 0.00000
29 0.7073 0.00000
30 0.8092 0.00000
31 0.9833 0.00000
32 1.1020 0.00000
33 1.3729 0.00000
34 1.4434 0.00000
35 1.6198 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1864 2.00000
2 -23.9320 2.00000
3 -23.6110 2.00000
4 -23.3382 2.00000
5 -14.1366 2.00000
6 -13.4190 2.00000
7 -12.6029 2.00000
8 -11.6817 2.00000
9 -10.5754 2.00000
10 -9.6426 2.00000
11 -9.5520 2.00000
12 -9.2433 2.00000
13 -8.8855 2.00000
14 -8.7396 2.00000
15 -8.4435 2.00000
16 -8.0222 2.00000
17 -7.7961 2.00000
18 -7.7511 2.00000
19 -7.2572 2.00000
20 -6.9214 2.00000
21 -6.7768 2.00000
22 -6.4834 2.00001
23 -6.3177 2.00128
24 -5.9982 2.05606
25 -5.9411 1.94937
26 -0.0046 0.00000
27 0.1709 0.00000
28 0.4764 0.00000
29 0.5919 0.00000
30 0.9488 0.00000
31 1.0222 0.00000
32 1.1445 0.00000
33 1.2678 0.00000
34 1.5516 0.00000
35 1.6213 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1860 2.00000
2 -23.9315 2.00000
3 -23.6108 2.00000
4 -23.3378 2.00000
5 -14.1362 2.00000
6 -13.4190 2.00000
7 -12.6035 2.00000
8 -11.6809 2.00000
9 -10.5714 2.00000
10 -9.6491 2.00000
11 -9.5497 2.00000
12 -9.2417 2.00000
13 -8.8829 2.00000
14 -8.7397 2.00000
15 -8.4475 2.00000
16 -8.0260 2.00000
17 -7.7934 2.00000
18 -7.7494 2.00000
19 -7.2560 2.00000
20 -6.9164 2.00000
21 -6.7784 2.00000
22 -6.4816 2.00001
23 -6.3195 2.00123
24 -5.9966 2.05467
25 -5.9380 1.93946
26 0.0272 0.00000
27 0.1927 0.00000
28 0.5853 0.00000
29 0.7258 0.00000
30 0.8674 0.00000
31 1.1008 0.00000
32 1.1911 0.00000
33 1.2237 0.00000
34 1.2831 0.00000
35 1.4884 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
13.703 -16.791 -0.025 -0.025 0.001 0.032 0.031 -0.001
-16.791 20.606 0.032 0.031 -0.001 -0.040 -0.039 0.001
-0.025 0.032 -10.277 0.011 -0.054 12.699 -0.015 0.072
-0.025 0.031 0.011 -10.263 0.043 -0.015 12.680 -0.057
0.001 -0.001 -0.054 0.043 -10.386 0.072 -0.057 12.845
0.032 -0.040 12.699 -0.015 0.072 -15.612 0.020 -0.097
0.031 -0.039 -0.015 12.680 -0.057 0.020 -15.587 0.076
-0.001 0.001 0.072 -0.057 12.845 -0.097 0.076 -15.809
total augmentation occupancy for first ion, spin component: 1
3.019 0.578 0.088 0.082 -0.002 0.035 0.033 -0.001
0.578 0.140 0.082 0.079 -0.002 0.016 0.015 -0.001
0.088 0.082 2.269 -0.025 0.113 0.281 -0.015 0.075
0.082 0.079 -0.025 2.251 -0.082 -0.015 0.263 -0.058
-0.002 -0.002 0.113 -0.082 2.503 0.075 -0.058 0.433
0.035 0.016 0.281 -0.015 0.075 0.039 -0.005 0.021
0.033 0.015 -0.015 0.263 -0.058 -0.005 0.035 -0.016
-0.001 -0.001 0.075 -0.058 0.433 0.021 -0.016 0.083
------------------------ 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 711.00851 897.74589 -716.80265 -66.15285 -31.88087 -321.88580
Hartree 1386.05513 1357.39992 118.78443 -39.18856 -23.85281 -217.27309
E(xc) -204.13653 -203.54704 -204.22737 -0.06715 -0.03030 -0.31255
Local -2682.08058 -2817.11777 19.35377 101.83392 54.54225 524.31420
n-local 15.96876 15.66201 17.43771 -0.01687 0.39074 0.25195
augment 7.71986 7.12369 6.96791 0.14309 -0.00228 0.75122
Kinetic 755.12801 731.62259 747.42599 3.30604 0.47781 13.69689
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8037904 -3.5776478 -3.5271481 -0.1423866 -0.3554679 -0.4571777
in kB -4.4921694 -5.7320261 -5.6511168 -0.2281287 -0.5695226 -0.7324797
external PRESSURE = -5.2917708 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
-----------------------------------------------------------------------------------------------
-.401E+02 0.150E+03 0.792E+02 0.403E+02 -.160E+03 -.892E+02 -.307E+00 0.103E+02 0.101E+02 0.300E-04 -.299E-03 0.117E-03
-.105E+03 -.686E+02 -.666E+02 0.107E+03 0.696E+02 0.881E+02 -.224E+01 -.739E+00 -.216E+02 0.588E-03 -.874E-03 -.272E-03
0.112E+03 0.731E+02 -.997E+02 -.123E+03 -.776E+02 0.106E+03 0.113E+02 0.430E+01 -.656E+01 0.527E-03 -.184E-02 -.565E-04
0.139E+03 -.139E+03 0.635E+02 -.171E+03 0.153E+03 -.526E+02 0.321E+02 -.137E+02 -.108E+02 -.180E-03 0.773E-04 -.451E-03
0.684E+02 0.160E+03 -.670E+01 -.701E+02 -.163E+03 0.699E+01 0.177E+01 0.318E+01 -.256E+00 -.685E-04 -.632E-03 0.281E-03
-.142E+03 0.731E+02 0.597E+02 0.146E+03 -.742E+02 -.610E+02 -.318E+01 0.125E+01 0.134E+01 0.408E-03 -.200E-03 -.757E-04
0.180E+02 -.790E+02 -.141E+03 -.181E+02 0.812E+02 0.143E+03 0.906E-01 -.211E+01 -.295E+01 -.111E-03 -.562E-03 -.194E-03
-.255E+02 -.141E+03 0.540E+02 0.255E+02 0.144E+03 -.560E+02 0.234E+00 -.355E+01 0.195E+01 0.918E-04 -.232E-04 -.187E-03
0.147E+01 0.396E+02 -.350E+02 -.108E+01 -.417E+02 0.374E+02 -.345E+00 0.208E+01 -.239E+01 0.225E-04 -.121E-04 0.214E-04
0.303E+02 0.296E+02 0.331E+02 -.322E+02 -.308E+02 -.355E+02 0.176E+01 0.116E+01 0.240E+01 0.123E-03 -.116E-04 0.724E-04
-.225E+02 0.962E+01 0.488E+02 0.232E+02 -.972E+01 -.518E+02 -.773E+00 0.703E-01 0.304E+01 -.184E-04 -.417E-04 0.303E-04
-.393E+02 0.256E+02 -.201E+02 0.415E+02 -.270E+02 0.219E+02 -.225E+01 0.136E+01 -.182E+01 -.768E-04 0.653E-04 -.135E-04
0.304E+02 -.109E+02 -.439E+02 -.329E+02 0.112E+02 0.463E+02 0.228E+01 -.345E+00 -.235E+01 -.173E-03 -.532E-04 0.174E-03
-.224E+02 -.262E+02 -.354E+02 0.250E+02 0.273E+02 0.362E+02 -.269E+01 -.118E+01 -.103E+01 0.225E-03 0.507E-04 0.122E-03
0.749E+00 -.358E+02 -.209E+02 -.174E+01 0.377E+02 0.231E+02 0.957E+00 -.209E+01 -.216E+01 -.242E-05 0.115E-03 -.240E-05
0.151E+02 -.166E+02 0.395E+02 -.171E+02 0.165E+02 -.417E+02 0.203E+01 0.140E+00 0.224E+01 0.255E-04 0.156E-05 -.704E-04
-.315E+02 -.243E+02 0.195E+02 0.341E+02 0.253E+02 -.207E+02 -.270E+01 -.104E+01 0.112E+01 -.580E-04 -.375E-04 -.417E-04
-.217E+02 -.180E+02 0.940E+02 0.252E+02 0.183E+02 -.101E+03 -.343E+01 -.294E+00 0.753E+01 0.269E-04 -.220E-04 -.853E-04
-----------------------------------------------------------------------------------------------
-.347E+02 0.123E+01 0.222E+02 -.249E-13 -.355E-14 -.711E-13 0.347E+02 -.122E+01 -.222E+02 0.138E-02 -.429E-02 -.631E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70520 2.65032 4.90164 -0.103475 0.051847 0.094428
5.98184 5.02921 5.23078 -0.115014 0.263412 -0.067038
2.53428 3.65708 6.22211 0.164781 -0.225352 -0.041308
1.70085 6.02356 5.24607 -0.019087 0.136167 -0.005695
3.23922 2.33083 5.57922 0.076637 0.136069 0.025808
6.11211 3.46498 4.72953 0.176974 0.135979 0.047654
2.35218 5.25586 6.55649 -0.024468 0.104906 -0.141101
5.77013 6.55976 4.60876 0.212154 -0.185107 -0.073367
3.40730 1.35572 6.68750 0.045448 -0.091754 -0.013196
2.41340 1.79284 4.46826 -0.117940 -0.012216 0.028109
6.47640 3.43844 3.28197 -0.028865 -0.020877 0.028354
7.15361 2.82561 5.57630 -0.013787 -0.032671 -0.003020
1.33601 5.40540 7.60890 -0.181231 -0.002708 0.126612
3.65735 5.82069 7.02444 -0.073374 -0.078818 -0.216222
5.31289 7.53320 5.63996 -0.029590 -0.179906 0.088686
4.75017 6.48358 3.51514 -0.015961 0.054248 -0.005673
7.06800 7.05556 4.05773 -0.059360 -0.044361 -0.041069
2.12992 6.04254 4.37578 0.106158 -0.008856 0.168037
-----------------------------------------------------------------------------------
total drift: 0.002457 0.010501 0.011625
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3278133365 eV
energy without entropy= -90.3530493208 energy(sigma->0) = -90.33622533
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.979 0.004 4.217
2 1.236 2.960 0.005 4.202
3 1.233 2.982 0.004 4.220
4 1.242 2.951 0.010 4.203
5 0.671 0.955 0.311 1.936
6 0.671 0.956 0.308 1.936
7 0.673 0.961 0.302 1.937
8 0.687 0.971 0.195 1.854
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.152
12 0.152 0.001 0.000 0.152
13 0.155 0.001 0.000 0.156
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 0.150 0.001 0.000 0.151
18 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.73 1.14 26.03
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): 160.585
User time (sec): 159.721
System time (sec): 0.864
Elapsed time (sec): 160.785
Maximum memory used (kb): 893204.
Average memory used (kb): N/A
Minor page faults: 176890
Major page faults: 0
Voluntary context switches: 3453