./iterations/neb0_image06_iter59_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 2024.09.29 23:13:43
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 0.470 0.220 0.483- 6 1.65 5 1.65
2 0.539 0.468 0.405- 6 1.63 8 1.64
3 0.332 0.358 0.672- 5 1.64 7 1.64
4 0.366 0.593 0.555- 7 1.65 8 1.70
5 0.331 0.227 0.573- 9 1.48 10 1.50 3 1.64 1 1.65
6 0.595 0.319 0.443- 11 1.48 12 1.49 2 1.63 1 1.65
7 0.294 0.518 0.684- 14 1.49 13 1.50 3 1.64 4 1.65
8 0.498 0.620 0.451- 17 1.50 16 1.50 2 1.64 4 1.70
9 0.329 0.110 0.663- 5 1.48
10 0.214 0.233 0.480- 5 1.50
11 0.658 0.262 0.322- 6 1.48
12 0.691 0.335 0.556- 6 1.49
13 0.146 0.538 0.680- 7 1.50
14 0.349 0.571 0.812- 7 1.49
15 0.368 0.785 0.425-
16 0.504 0.683 0.315- 8 1.50
17 0.599 0.690 0.537- 8 1.50
18 0.328 0.742 0.476-
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)
0.469523640 0.219844630 0.482858260
0.538711830 0.468122360 0.405358060
0.331892030 0.358265590 0.672383890
0.365891290 0.592719420 0.554656230
0.331328430 0.227494750 0.572783380
0.594549520 0.319187000 0.442920810
0.294384450 0.517985500 0.683812850
0.497575670 0.620017240 0.451359210
0.329419540 0.109717550 0.663081620
0.213505810 0.232935630 0.479782110
0.658014090 0.262067390 0.322305850
0.691234120 0.334972820 0.555520350
0.146147750 0.537948680 0.679655010
0.348612580 0.571288170 0.812102590
0.367850900 0.785064210 0.424635240
0.504244510 0.682883420 0.314930270
0.599342710 0.689670490 0.536515010
0.327857260 0.742333090 0.476397250
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)
0.46952364 0.21984463 0.48285826
0.53871183 0.46812236 0.40535806
0.33189203 0.35826559 0.67238389
0.36589129 0.59271942 0.55465623
0.33132843 0.22749475 0.57278338
0.59454952 0.31918700 0.44292081
0.29438445 0.51798550 0.68381285
0.49757567 0.62001724 0.45135921
0.32941954 0.10971755 0.66308162
0.21350581 0.23293563 0.47978211
0.65801409 0.26206739 0.32230585
0.69123412 0.33497282 0.55552035
0.14614775 0.53794868 0.67965501
0.34861258 0.57128817 0.81210259
0.36785090 0.78506421 0.42463524
0.50424451 0.68288342 0.31493027
0.59934271 0.68967049 0.53651501
0.32785726 0.74233309 0.47639725
position of ions in cartesian coordinates (Angst):
4.69523640 2.19844630 4.82858260
5.38711830 4.68122360 4.05358060
3.31892030 3.58265590 6.72383890
3.65891290 5.92719420 5.54656230
3.31328430 2.27494750 5.72783380
5.94549520 3.19187000 4.42920810
2.94384450 5.17985500 6.83812850
4.97575670 6.20017240 4.51359210
3.29419540 1.09717550 6.63081620
2.13505810 2.32935630 4.79782110
6.58014090 2.62067390 3.22305850
6.91234120 3.34972820 5.55520350
1.46147750 5.37948680 6.79655010
3.48612580 5.71288170 8.12102590
3.67850900 7.85064210 4.24635240
5.04244510 6.82883420 3.14930270
5.99342710 6.89670490 5.36515010
3.27857260 7.42333090 4.76397250
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1339
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3749505E+03 (-0.1430639E+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 = 1146.33794025
-Hartree energ DENC = -2937.38907222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.58297549
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00072312
eigenvalues EBANDS = -267.30691712
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.95046751 eV
energy without entropy = 374.94974439 energy(sigma->0) = 374.95022647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3708229E+03 (-0.3585910E+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 = 1146.33794025
-Hartree energ DENC = -2937.38907222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.58297549
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00214750
eigenvalues EBANDS = -638.13127954
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.12752947 eV
energy without entropy = 4.12538196 energy(sigma->0) = 4.12681363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9958123E+02 (-0.9925412E+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 = 1146.33794025
-Hartree energ DENC = -2937.38907222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.58297549
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01824596
eigenvalues EBANDS = -737.72860535
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.45369788 eV
energy without entropy = -95.47194384 energy(sigma->0) = -95.45977987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4557781E+01 (-0.4546353E+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 = 1146.33794025
-Hartree energ DENC = -2937.38907222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.58297549
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02054480
eigenvalues EBANDS = -742.28868556
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.01147926 eV
energy without entropy = -100.03202405 energy(sigma->0) = -100.01832752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9429598E-01 (-0.9425792E-01)
number of electron 50.0000038 magnetization
augmentation part 2.6986279 magnetization
Broyden mixing:
rms(total) = 0.22502E+01 rms(broyden)= 0.22493E+01
rms(prec ) = 0.27538E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.33794025
-Hartree energ DENC = -2937.38907222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.58297549
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02010722
eigenvalues EBANDS = -742.38254397
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.10577524 eV
energy without entropy = -100.12588246 energy(sigma->0) = -100.11247765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) : 0.8578467E+01 (-0.3073372E+01)
number of electron 50.0000031 magnetization
augmentation part 2.1302283 magnetization
Broyden mixing:
rms(total) = 0.11685E+01 rms(broyden)= 0.11681E+01
rms(prec ) = 0.13009E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1858
1.1858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.33794025
-Hartree energ DENC = -3039.76040726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.27818248
PAW double counting = 3129.44550990 -3067.81547666
entropy T*S EENTRO = 0.02244288
eigenvalues EBANDS = -636.67065109
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.52730830 eV
energy without entropy = -91.54975118 energy(sigma->0) = -91.53478926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8339028E+00 (-0.1683639E+00)
number of electron 50.0000032 magnetization
augmentation part 2.0424995 magnetization
Broyden mixing:
rms(total) = 0.48019E+00 rms(broyden)= 0.48013E+00
rms(prec ) = 0.58573E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2748
1.1176 1.4320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.33794025
-Hartree energ DENC = -3066.46988878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.37677977
PAW double counting = 4785.75867478 -4724.24204349
entropy T*S EENTRO = 0.02415427
eigenvalues EBANDS = -611.11417346
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69340546 eV
energy without entropy = -90.71755973 energy(sigma->0) = -90.70145688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3840389E+00 (-0.5355219E-01)
number of electron 50.0000032 magnetization
augmentation part 2.0620201 magnetization
Broyden mixing:
rms(total) = 0.16340E+00 rms(broyden)= 0.16339E+00
rms(prec ) = 0.22560E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4666
2.1803 1.1097 1.1097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.33794025
-Hartree energ DENC = -3082.62566015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.64363695
PAW double counting = 5531.15186867 -5469.63665429
entropy T*S EENTRO = 0.02293455
eigenvalues EBANDS = -595.83858369
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30936651 eV
energy without entropy = -90.33230106 energy(sigma->0) = -90.31701136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9011052E-01 (-0.1289527E-01)
number of electron 50.0000031 magnetization
augmentation part 2.0639547 magnetization
Broyden mixing:
rms(total) = 0.42799E-01 rms(broyden)= 0.42778E-01
rms(prec ) = 0.88051E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5437
2.3963 1.0912 1.0912 1.5962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.33794025
-Hartree energ DENC = -3099.02171863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63581021
PAW double counting = 5820.13877515 -5758.67469674
entropy T*S EENTRO = 0.02097317
eigenvalues EBANDS = -580.29149061
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21925599 eV
energy without entropy = -90.24022917 energy(sigma->0) = -90.22624705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.9977108E-02 (-0.4422627E-02)
number of electron 50.0000031 magnetization
augmentation part 2.0542783 magnetization
Broyden mixing:
rms(total) = 0.31238E-01 rms(broyden)= 0.31226E-01
rms(prec ) = 0.56379E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6128
2.3958 2.3958 0.9564 1.1581 1.1581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.33794025
-Hartree energ DENC = -3108.41015622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00381676
PAW double counting = 5833.89254800 -5772.44093125
entropy T*S EENTRO = 0.01992382
eigenvalues EBANDS = -571.24757145
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20927889 eV
energy without entropy = -90.22920271 energy(sigma->0) = -90.21592016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4640173E-02 (-0.1463540E-02)
number of electron 50.0000031 magnetization
augmentation part 2.0623549 magnetization
Broyden mixing:
rms(total) = 0.17974E-01 rms(broyden)= 0.17963E-01
rms(prec ) = 0.34191E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5413
2.5719 2.3053 0.9901 1.0879 1.1464 1.1464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.33794025
-Hartree energ DENC = -3110.13229468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92791979
PAW double counting = 5746.63753511 -5685.13992501
entropy T*S EENTRO = 0.02033763
eigenvalues EBANDS = -569.50058335
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21391906 eV
energy without entropy = -90.23425669 energy(sigma->0) = -90.22069827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 678
total energy-change (2. order) :-0.1097545E-02 (-0.3330438E-03)
number of electron 50.0000031 magnetization
augmentation part 2.0607949 magnetization
Broyden mixing:
rms(total) = 0.13335E-01 rms(broyden)= 0.13334E-01
rms(prec ) = 0.24891E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6095
2.7786 2.7786 0.9602 1.2385 1.2385 1.1362 1.1362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.33794025
-Hartree energ DENC = -3112.61687801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02243161
PAW double counting = 5767.08366732 -5705.58996071
entropy T*S EENTRO = 0.01981740
eigenvalues EBANDS = -567.10718567
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21501661 eV
energy without entropy = -90.23483400 energy(sigma->0) = -90.22162240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 622
total energy-change (2. order) :-0.4562025E-02 (-0.4418653E-03)
number of electron 50.0000031 magnetization
augmentation part 2.0577630 magnetization
Broyden mixing:
rms(total) = 0.88727E-02 rms(broyden)= 0.88627E-02
rms(prec ) = 0.14767E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6413
3.3892 2.4638 2.0740 0.9332 1.1193 1.1193 1.0159 1.0159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.33794025
-Hartree energ DENC = -3114.60873817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04271277
PAW double counting = 5762.33774042 -5700.83640267
entropy T*S EENTRO = 0.01860805
eigenvalues EBANDS = -565.14659048
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21957863 eV
energy without entropy = -90.23818668 energy(sigma->0) = -90.22578131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1883183E-02 (-0.8063884E-04)
number of electron 50.0000031 magnetization
augmentation part 2.0581063 magnetization
Broyden mixing:
rms(total) = 0.72820E-02 rms(broyden)= 0.72816E-02
rms(prec ) = 0.11109E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6797
4.1051 2.4739 2.3201 1.1533 1.1533 0.9488 0.9488 1.0069 1.0069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.33794025
-Hartree energ DENC = -3115.45987361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06624197
PAW double counting = 5771.08496580 -5709.58179986
entropy T*S EENTRO = 0.01850634
eigenvalues EBANDS = -564.32259391
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22146181 eV
energy without entropy = -90.23996816 energy(sigma->0) = -90.22763059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2412299E-02 (-0.8681999E-04)
number of electron 50.0000031 magnetization
augmentation part 2.0576737 magnetization
Broyden mixing:
rms(total) = 0.31397E-02 rms(broyden)= 0.31347E-02
rms(prec ) = 0.57301E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8118
5.3931 2.7001 2.0470 1.7027 1.1224 1.1224 0.9492 0.9492 1.0657 1.0657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.33794025
-Hartree energ DENC = -3115.98019868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07520301
PAW double counting = 5772.40261840 -5710.90263402
entropy T*S EENTRO = 0.01869303
eigenvalues EBANDS = -563.81064731
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22387411 eV
energy without entropy = -90.24256714 energy(sigma->0) = -90.23010512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.2158812E-02 (-0.3466712E-04)
number of electron 50.0000031 magnetization
augmentation part 2.0585666 magnetization
Broyden mixing:
rms(total) = 0.28187E-02 rms(broyden)= 0.28175E-02
rms(prec ) = 0.41439E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8385
6.0139 2.7132 2.6155 1.6642 1.0243 1.0243 1.0882 1.0882 1.0482 1.0482
0.8953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.33794025
-Hartree energ DENC = -3115.95672715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06013708
PAW double counting = 5767.33106070 -5705.82983825
entropy T*S EENTRO = 0.01863048
eigenvalues EBANDS = -563.82238723
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22603292 eV
energy without entropy = -90.24466341 energy(sigma->0) = -90.23224309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.8579301E-03 (-0.7666184E-05)
number of electron 50.0000031 magnetization
augmentation part 2.0583606 magnetization
Broyden mixing:
rms(total) = 0.20115E-02 rms(broyden)= 0.20112E-02
rms(prec ) = 0.28428E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8780
6.4999 2.8992 2.4856 1.0900 1.0900 1.6956 1.5448 1.1376 1.1376 1.0537
0.9511 0.9511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.33794025
-Hartree energ DENC = -3116.11182621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06593507
PAW double counting = 5770.69338730 -5709.19350869
entropy T*S EENTRO = 0.01841853
eigenvalues EBANDS = -563.67238830
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22689085 eV
energy without entropy = -90.24530938 energy(sigma->0) = -90.23303036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 679
total energy-change (2. order) :-0.6560982E-03 (-0.1896173E-04)
number of electron 50.0000031 magnetization
augmentation part 2.0584363 magnetization
Broyden mixing:
rms(total) = 0.14754E-02 rms(broyden)= 0.14733E-02
rms(prec ) = 0.19774E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9242
7.2322 3.5951 2.6220 2.0775 1.1013 1.1013 1.2000 1.1348 1.1348 0.9156
0.9156 0.9919 0.9919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.33794025
-Hartree energ DENC = -3115.99657925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05887363
PAW double counting = 5769.94034087 -5708.43972745
entropy T*S EENTRO = 0.01814298
eigenvalues EBANDS = -563.78168918
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22754695 eV
energy without entropy = -90.24568993 energy(sigma->0) = -90.23359461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.1032247E-03 (-0.2391092E-05)
number of electron 50.0000031 magnetization
augmentation part 2.0585402 magnetization
Broyden mixing:
rms(total) = 0.10736E-02 rms(broyden)= 0.10735E-02
rms(prec ) = 0.13621E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8899
7.4368 3.6995 2.5934 2.1639 1.0931 1.0931 1.4495 1.0195 1.0195 1.0943
1.0943 0.9436 0.8795 0.8795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.33794025
-Hartree energ DENC = -3115.98459367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05767247
PAW double counting = 5769.51456646 -5708.01416436
entropy T*S EENTRO = 0.01820013
eigenvalues EBANDS = -563.79242266
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22765018 eV
energy without entropy = -90.24585030 energy(sigma->0) = -90.23371689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.8514750E-04 (-0.1609007E-05)
number of electron 50.0000031 magnetization
augmentation part 2.0585065 magnetization
Broyden mixing:
rms(total) = 0.47146E-03 rms(broyden)= 0.47105E-03
rms(prec ) = 0.67756E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9524
7.6703 4.2902 2.6279 2.4877 1.8228 1.1086 1.1086 1.1245 1.1245 1.1322
0.9742 0.9510 0.9510 0.9564 0.9564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.33794025
-Hartree energ DENC = -3115.97306898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05724566
PAW double counting = 5769.83849450 -5708.33809764
entropy T*S EENTRO = 0.01820833
eigenvalues EBANDS = -563.80360865
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22773532 eV
energy without entropy = -90.24594366 energy(sigma->0) = -90.23380477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 444
total energy-change (2. order) :-0.7727242E-04 (-0.1360467E-05)
number of electron 50.0000031 magnetization
augmentation part 2.0583863 magnetization
Broyden mixing:
rms(total) = 0.32910E-03 rms(broyden)= 0.32880E-03
rms(prec ) = 0.45851E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9249
7.7996 4.4002 2.6552 2.5507 1.8404 1.1202 1.1202 1.4096 1.0301 1.0301
1.1139 1.1139 0.9464 0.9344 0.9344 0.7986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.33794025
-Hartree energ DENC = -3115.97315517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05779829
PAW double counting = 5770.32979113 -5708.82969799
entropy T*S EENTRO = 0.01818208
eigenvalues EBANDS = -563.80382239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22781260 eV
energy without entropy = -90.24599468 energy(sigma->0) = -90.23387329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1192897E-04 (-0.3019179E-06)
number of electron 50.0000031 magnetization
augmentation part 2.0583819 magnetization
Broyden mixing:
rms(total) = 0.30094E-03 rms(broyden)= 0.30083E-03
rms(prec ) = 0.41449E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9357
7.9922 4.7372 2.6405 2.6405 2.0275 1.7567 1.1249 1.1249 0.9911 0.9911
1.0756 1.0756 1.0272 1.0272 0.9154 0.9154 0.8433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.33794025
-Hartree energ DENC = -3115.97561735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05802354
PAW double counting = 5770.25527870 -5708.75518259
entropy T*S EENTRO = 0.01814086
eigenvalues EBANDS = -563.80155914
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22782453 eV
energy without entropy = -90.24596538 energy(sigma->0) = -90.23387148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.6593167E-05 (-0.1915193E-06)
number of electron 50.0000031 magnetization
augmentation part 2.0583819 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.33794025
-Hartree energ DENC = -3115.97322032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05791543
PAW double counting = 5770.05076728 -5708.55057995
entropy T*S EENTRO = 0.01809593
eigenvalues EBANDS = -563.80390094
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22783112 eV
energy without entropy = -90.24592705 energy(sigma->0) = -90.23386310
--------------------------------------------------------------------------------------------------------
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 -79.5922 2 -79.5284 3 -79.6512 4 -79.6160 5 -93.0802
6 -92.9987 7 -93.2194 8 -93.3640 9 -39.5511 10 -39.6043
11 -39.6232 12 -39.5987 13 -39.7658 14 -39.7299 15 -40.6132
16 -39.6315 17 -39.6424 18 -41.0677
E-fermi : -5.6197 XC(G=0): -2.5652 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2531 2.00000
2 -23.6951 2.00000
3 -23.6851 2.00000
4 -23.1004 2.00000
5 -14.3281 2.00000
6 -13.0835 2.00000
7 -12.9969 2.00000
8 -11.2387 2.00000
9 -10.7198 2.00000
10 -10.0516 2.00000
11 -9.5334 2.00000
12 -9.2201 2.00000
13 -9.1744 2.00000
14 -8.9316 2.00000
15 -8.4255 2.00000
16 -8.3273 2.00000
17 -7.9687 2.00000
18 -7.4570 2.00000
19 -7.4091 2.00000
20 -7.0014 2.00000
21 -6.9004 2.00000
22 -6.4510 2.00000
23 -6.1677 2.00074
24 -5.9874 2.02598
25 -5.7776 1.97463
26 0.0357 0.00000
27 0.2527 0.00000
28 0.4192 0.00000
29 0.6576 0.00000
30 0.7941 0.00000
31 1.2927 0.00000
32 1.3771 0.00000
33 1.5243 0.00000
34 1.6156 0.00000
35 1.6735 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2535 2.00000
2 -23.6956 2.00000
3 -23.6856 2.00000
4 -23.1009 2.00000
5 -14.3283 2.00000
6 -13.0839 2.00000
7 -12.9973 2.00000
8 -11.2392 2.00000
9 -10.7200 2.00000
10 -10.0510 2.00000
11 -9.5347 2.00000
12 -9.2205 2.00000
13 -9.1754 2.00000
14 -8.9317 2.00000
15 -8.4253 2.00000
16 -8.3286 2.00000
17 -7.9691 2.00000
18 -7.4578 2.00000
19 -7.4100 2.00000
20 -7.0032 2.00000
21 -6.9015 2.00000
22 -6.4510 2.00000
23 -6.1668 2.00076
24 -5.9899 2.02509
25 -5.7802 1.98149
26 0.2258 0.00000
27 0.2617 0.00000
28 0.4149 0.00000
29 0.6475 0.00000
30 0.7316 0.00000
31 1.0045 0.00000
32 1.3635 0.00000
33 1.4327 0.00000
34 1.5877 0.00000
35 1.7267 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2535 2.00000
2 -23.6956 2.00000
3 -23.6857 2.00000
4 -23.1008 2.00000
5 -14.3271 2.00000
6 -13.0876 2.00000
7 -12.9973 2.00000
8 -11.2309 2.00000
9 -10.7184 2.00000
10 -10.0592 2.00000
11 -9.5394 2.00000
12 -9.2250 2.00000
13 -9.1772 2.00000
14 -8.9327 2.00000
15 -8.4220 2.00000
16 -8.3125 2.00000
17 -7.9788 2.00000
18 -7.4432 2.00000
19 -7.4091 2.00000
20 -7.0059 2.00000
21 -6.8967 2.00000
22 -6.4584 2.00000
23 -6.1668 2.00076
24 -6.0036 2.02054
25 -5.7756 1.96922
26 0.1229 0.00000
27 0.3697 0.00000
28 0.4188 0.00000
29 0.5902 0.00000
30 0.9322 0.00000
31 1.1962 0.00000
32 1.2864 0.00000
33 1.3731 0.00000
34 1.5565 0.00000
35 1.6766 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2535 2.00000
2 -23.6956 2.00000
3 -23.6857 2.00000
4 -23.1008 2.00000
5 -14.3283 2.00000
6 -13.0838 2.00000
7 -12.9972 2.00000
8 -11.2391 2.00000
9 -10.7202 2.00000
10 -10.0520 2.00000
11 -9.5338 2.00000
12 -9.2211 2.00000
13 -9.1752 2.00000
14 -8.9320 2.00000
15 -8.4252 2.00000
16 -8.3273 2.00000
17 -7.9701 2.00000
18 -7.4579 2.00000
19 -7.4100 2.00000
20 -7.0027 2.00000
21 -6.8990 2.00000
22 -6.4520 2.00000
23 -6.1703 2.00070
24 -5.9880 2.02578
25 -5.7793 1.97913
26 0.2157 0.00000
27 0.2445 0.00000
28 0.4346 0.00000
29 0.5927 0.00000
30 0.8061 0.00000
31 0.8898 0.00000
32 1.4061 0.00000
33 1.5259 0.00000
34 1.6787 0.00000
35 1.7099 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2535 2.00000
2 -23.6956 2.00000
3 -23.6856 2.00000
4 -23.1008 2.00000
5 -14.3270 2.00000
6 -13.0878 2.00000
7 -12.9973 2.00000
8 -11.2309 2.00000
9 -10.7179 2.00000
10 -10.0583 2.00000
11 -9.5402 2.00000
12 -9.2250 2.00000
13 -9.1776 2.00000
14 -8.9323 2.00000
15 -8.4214 2.00000
16 -8.3132 2.00000
17 -7.9787 2.00000
18 -7.4430 2.00000
19 -7.4093 2.00000
20 -7.0068 2.00000
21 -6.8972 2.00000
22 -6.4575 2.00000
23 -6.1650 2.00079
24 -6.0052 2.02006
25 -5.7775 1.97449
26 0.3003 0.00000
27 0.3849 0.00000
28 0.4748 0.00000
29 0.6359 0.00000
30 0.8363 0.00000
31 0.9126 0.00000
32 1.2841 0.00000
33 1.4398 0.00000
34 1.4451 0.00000
35 1.5613 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2533 2.00000
2 -23.6957 2.00000
3 -23.6858 2.00000
4 -23.1007 2.00000
5 -14.3271 2.00000
6 -13.0877 2.00000
7 -12.9971 2.00000
8 -11.2310 2.00000
9 -10.7181 2.00000
10 -10.0593 2.00000
11 -9.5392 2.00000
12 -9.2255 2.00000
13 -9.1777 2.00000
14 -8.9328 2.00000
15 -8.4212 2.00000
16 -8.3120 2.00000
17 -7.9797 2.00000
18 -7.4433 2.00000
19 -7.4090 2.00000
20 -7.0061 2.00000
21 -6.8947 2.00000
22 -6.4583 2.00000
23 -6.1685 2.00073
24 -6.0032 2.02068
25 -5.7765 1.97182
26 0.2466 0.00000
27 0.3354 0.00000
28 0.5027 0.00000
29 0.6029 0.00000
30 0.9377 0.00000
31 0.9741 0.00000
32 1.1991 0.00000
33 1.3782 0.00000
34 1.5446 0.00000
35 1.6574 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2535 2.00000
2 -23.6956 2.00000
3 -23.6856 2.00000
4 -23.1008 2.00000
5 -14.3283 2.00000
6 -13.0839 2.00000
7 -12.9972 2.00000
8 -11.2392 2.00000
9 -10.7198 2.00000
10 -10.0509 2.00000
11 -9.5346 2.00000
12 -9.2211 2.00000
13 -9.1758 2.00000
14 -8.9316 2.00000
15 -8.4246 2.00000
16 -8.3281 2.00000
17 -7.9700 2.00000
18 -7.4578 2.00000
19 -7.4102 2.00000
20 -7.0033 2.00000
21 -6.8995 2.00000
22 -6.4512 2.00000
23 -6.1684 2.00073
24 -5.9895 2.02525
25 -5.7812 1.98386
26 0.2019 0.00000
27 0.3601 0.00000
28 0.5110 0.00000
29 0.6374 0.00000
30 0.7872 0.00000
31 0.9714 0.00000
32 1.2701 0.00000
33 1.3923 0.00000
34 1.5063 0.00000
35 1.5756 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2530 2.00000
2 -23.6953 2.00000
3 -23.6854 2.00000
4 -23.1004 2.00000
5 -14.3269 2.00000
6 -13.0875 2.00000
7 -12.9970 2.00000
8 -11.2305 2.00000
9 -10.7174 2.00000
10 -10.0580 2.00000
11 -9.5398 2.00000
12 -9.2251 2.00000
13 -9.1779 2.00000
14 -8.9319 2.00000
15 -8.4202 2.00000
16 -8.3125 2.00000
17 -7.9790 2.00000
18 -7.4424 2.00000
19 -7.4087 2.00000
20 -7.0063 2.00000
21 -6.8949 2.00000
22 -6.4571 2.00000
23 -6.1663 2.00077
24 -6.0039 2.02047
25 -5.7779 1.97554
26 0.2893 0.00000
27 0.4518 0.00000
28 0.5259 0.00000
29 0.6282 0.00000
30 0.9259 0.00000
31 1.0138 0.00000
32 1.2358 0.00000
33 1.2529 0.00000
34 1.4786 0.00000
35 1.5701 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
13.662 -16.739 -0.050 -0.024 0.005 0.063 0.030 -0.007
-16.739 20.538 0.063 0.030 -0.007 -0.080 -0.038 0.009
-0.050 0.063 -10.238 0.010 -0.038 12.645 -0.013 0.051
-0.024 0.030 0.010 -10.232 0.058 -0.013 12.637 -0.078
0.005 -0.007 -0.038 0.058 -10.322 0.051 -0.078 12.757
0.063 -0.080 12.645 -0.013 0.051 -15.536 0.017 -0.069
0.030 -0.038 -0.013 12.637 -0.078 0.017 -15.526 0.105
-0.007 0.009 0.051 -0.078 12.757 -0.069 0.105 -15.687
total augmentation occupancy for first ion, spin component: 1
2.998 0.566 0.174 0.079 -0.019 0.071 0.032 -0.008
0.566 0.140 0.163 0.077 -0.018 0.033 0.015 -0.004
0.174 0.163 2.277 -0.027 0.076 0.288 -0.014 0.053
0.079 0.077 -0.027 2.285 -0.113 -0.014 0.285 -0.080
-0.019 -0.018 0.076 -0.113 2.435 0.053 -0.080 0.402
0.071 0.033 0.288 -0.014 0.053 0.041 -0.004 0.015
0.032 0.015 -0.014 0.285 -0.080 -0.004 0.041 -0.022
-0.008 -0.004 0.053 -0.080 0.402 0.015 -0.022 0.074
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 14.37695 1298.35213 -166.39328 -67.92805 -52.57600 -734.42580
Hartree 747.67699 1728.51813 639.76848 -52.06589 -40.37506 -482.58829
E(xc) -204.60709 -203.86685 -204.87014 -0.15444 -0.19033 -0.63127
Local -1341.11398 -3584.28440 -1062.42642 119.20473 90.93840 1195.32268
n-local 13.24942 13.42295 16.21722 1.17354 1.33761 -0.37860
augment 7.75525 7.03779 7.73834 -0.11515 -0.15137 0.76494
Kinetic 751.23984 734.54009 757.64535 -2.28332 0.15866 23.33336
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.8895642 1.2529056 -4.7874012 -2.1685934 -0.8580968 1.3970193
in kB -6.2317716 2.0073770 -7.6702657 -3.4744711 -1.3748233 2.2382727
external PRESSURE = -3.9648868 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
-----------------------------------------------------------------------------------------------
-.395E+02 0.204E+03 0.715E+02 0.417E+02 -.225E+03 -.812E+02 -.227E+01 0.204E+02 0.983E+01 -.246E-02 -.209E-02 0.105E-02
-.102E+03 -.353E+02 0.169E+03 0.992E+02 0.356E+02 -.187E+03 0.340E+01 -.445E+00 0.175E+02 -.134E-02 -.909E-03 0.765E-03
0.625E+02 0.703E+02 -.190E+03 -.548E+02 -.762E+02 0.207E+03 -.784E+01 0.594E+01 -.170E+02 -.112E-02 -.150E-02 0.106E-02
0.874E+02 -.143E+03 -.151E+02 -.955E+02 0.151E+03 0.973E+01 0.828E+01 -.823E+01 0.547E+01 -.184E-02 -.257E-03 0.159E-02
0.122E+03 0.141E+03 -.933E+01 -.124E+03 -.143E+03 0.995E+01 0.227E+01 0.213E+01 -.597E+00 -.316E-03 -.118E-03 0.655E-03
-.176E+03 0.714E+02 0.396E+02 0.179E+03 -.714E+02 -.399E+02 -.306E+01 -.667E-02 0.310E+00 -.152E-02 -.163E-02 0.684E-03
0.113E+03 -.819E+02 -.144E+03 -.114E+03 0.826E+02 0.146E+03 0.173E+01 -.678E+00 -.278E+01 -.752E-03 -.162E-02 0.964E-03
-.729E+02 -.159E+03 0.598E+02 0.802E+02 0.159E+03 -.615E+02 -.706E+01 -.621E+00 0.216E+01 -.706E-03 0.356E-03 0.463E-03
0.109E+02 0.422E+02 -.295E+02 -.109E+02 -.448E+02 0.314E+02 0.195E-01 0.252E+01 -.198E+01 -.152E-03 0.135E-03 -.454E-04
0.462E+02 0.147E+02 0.268E+02 -.484E+02 -.147E+02 -.285E+02 0.242E+01 -.100E+00 0.192E+01 0.100E-03 -.998E-04 0.244E-03
-.329E+02 0.224E+02 0.400E+02 0.343E+02 -.237E+02 -.427E+02 -.138E+01 0.124E+01 0.266E+01 -.520E-04 -.238E-03 -.680E-04
-.468E+02 0.510E+01 -.286E+02 0.488E+02 -.488E+01 0.309E+02 -.203E+01 -.357E+00 -.235E+01 0.464E-04 -.166E-03 0.261E-03
0.511E+02 -.130E+02 -.124E+02 -.540E+02 0.134E+02 0.122E+02 0.311E+01 -.409E+00 0.517E-01 0.974E-04 -.147E-03 0.124E-03
-.497E+01 -.218E+02 -.492E+02 0.616E+01 0.229E+02 0.519E+02 -.114E+01 -.113E+01 -.274E+01 -.208E-03 -.106E-03 -.170E-04
0.387E+01 -.399E+02 0.277E+02 -.237E+01 0.432E+02 -.307E+02 -.213E+01 -.275E+01 0.312E+01 -.282E-03 0.269E-03 0.188E-03
-.882E+01 -.297E+02 0.453E+02 0.862E+01 0.309E+02 -.478E+02 -.288E+00 -.121E+01 0.283E+01 -.168E-03 0.195E-03 -.134E-03
-.402E+02 -.325E+02 -.189E+02 0.423E+02 0.339E+02 0.206E+02 -.211E+01 -.145E+01 -.175E+01 -.676E-04 0.170E-03 0.229E-03
0.336E+02 -.323E+02 0.346E+01 -.362E+02 0.310E+02 -.889E+00 0.269E+01 0.247E+01 -.318E+01 -.240E-03 0.297E-03 0.142E-03
-----------------------------------------------------------------------------------------------
0.542E+01 -.173E+02 -.135E+02 -.853E-13 -.675E-13 -.666E-15 -.539E+01 0.173E+02 0.134E+02 -.110E-01 -.747E-02 0.815E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69524 2.19845 4.82858 -0.062358 0.069456 0.148932
5.38712 4.68122 4.05358 0.328044 -0.235807 -0.015933
3.31892 3.58266 6.72384 -0.172954 0.061489 0.191298
3.65891 5.92719 5.54656 0.131486 -0.415741 0.110487
3.31328 2.27495 5.72783 -0.002974 -0.181899 0.024427
5.94550 3.19187 4.42921 -0.009940 0.012102 -0.007654
2.94384 5.17986 6.83813 0.370015 -0.064257 -0.397229
4.97576 6.20017 4.51359 0.190824 -0.474193 0.393081
3.29420 1.09718 6.63082 -0.061660 -0.101833 -0.102176
2.13506 2.32936 4.79782 0.165643 -0.005516 0.134355
6.58014 2.62067 3.22306 0.084593 -0.087532 -0.070530
6.91234 3.34973 5.55520 -0.025663 -0.142792 0.044083
1.46148 5.37949 6.79655 0.152532 0.006806 -0.143595
3.48613 5.71288 8.12103 0.043624 -0.053729 -0.099629
3.67851 7.85064 4.24635 -0.634305 0.511910 0.125362
5.04245 6.82883 3.14930 -0.485453 0.013300 0.312832
5.99343 6.89670 5.36515 -0.098488 -0.095483 -0.046329
3.27857 7.42333 4.76397 0.087034 1.183719 -0.601783
-----------------------------------------------------------------------------------
total drift: 0.012901 -0.000838 -0.029835
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2278311191 eV
energy without entropy= -90.2459270485 energy(sigma->0) = -90.23386310
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.965 0.005 4.209
2 1.237 2.982 0.005 4.223
3 1.237 2.974 0.005 4.215
4 1.236 2.968 0.004 4.208
5 0.673 0.952 0.302 1.927
6 0.673 0.963 0.310 1.947
7 0.670 0.946 0.299 1.916
8 0.666 0.919 0.292 1.877
9 0.153 0.001 0.000 0.153
10 0.151 0.001 0.000 0.151
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.152
13 0.151 0.001 0.000 0.152
14 0.151 0.001 0.000 0.152
15 0.159 0.001 0.000 0.160
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.148 0.002 0.000 0.150
--------------------------------------------------
tot 9.15 15.68 1.22 26.05
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 161.258
User time (sec): 160.350
System time (sec): 0.908
Elapsed time (sec): 161.400
Maximum memory used (kb): 887116.
Average memory used (kb): N/A
Minor page faults: 180287
Major page faults: 0
Voluntary context switches: 3573