iterations/neb0_image02_iter177_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 04:44:41
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 0.464 0.254 0.491- 6 1.64 5 1.64
2 0.529 0.486 0.370- 6 1.64 8 1.65
3 0.319 0.361 0.692- 5 1.64 7 1.65
4 0.267 0.615 0.602- 18 0.97 7 1.65
5 0.328 0.240 0.582- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.586 0.344 0.430- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.251 0.508 0.726- 13 1.49 14 1.49 4 1.65 3 1.65
8 0.551 0.649 0.362- 16 1.49 15 1.50 17 1.50 2 1.65
9 0.338 0.111 0.656- 5 1.49
10 0.209 0.242 0.491- 5 1.49
11 0.647 0.266 0.319- 6 1.49
12 0.684 0.373 0.539- 6 1.49
13 0.104 0.491 0.742- 7 1.49
14 0.318 0.557 0.850- 7 1.49
15 0.424 0.714 0.319- 8 1.50
16 0.659 0.681 0.265- 8 1.49
17 0.590 0.702 0.497- 8 1.50
18 0.340 0.679 0.599- 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)
0.463922400 0.253557820 0.490500650
0.528924300 0.485900160 0.369908290
0.319175460 0.361419680 0.691761990
0.267354680 0.615186630 0.602019720
0.328366570 0.239513180 0.581901000
0.586209650 0.344227310 0.429865860
0.251070150 0.507709490 0.726110630
0.551150680 0.648925570 0.362036290
0.337684200 0.110802690 0.656342170
0.209447170 0.241807670 0.491490210
0.647046380 0.266397840 0.318834180
0.684446740 0.373043600 0.538535870
0.104167250 0.491347030 0.741813760
0.318131000 0.556874940 0.849915260
0.423503160 0.714043940 0.319195200
0.659196690 0.681221860 0.264892100
0.589831810 0.701801990 0.496630450
0.340457800 0.678736520 0.599304540
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)
0.46392240 0.25355782 0.49050065
0.52892430 0.48590016 0.36990829
0.31917546 0.36141968 0.69176199
0.26735468 0.61518663 0.60201972
0.32836657 0.23951318 0.58190100
0.58620965 0.34422731 0.42986586
0.25107015 0.50770949 0.72611063
0.55115068 0.64892557 0.36203629
0.33768420 0.11080269 0.65634217
0.20944717 0.24180767 0.49149021
0.64704638 0.26639784 0.31883418
0.68444674 0.37304360 0.53853587
0.10416725 0.49134703 0.74181376
0.31813100 0.55687494 0.84991526
0.42350316 0.71404394 0.31919520
0.65919669 0.68122186 0.26489210
0.58983181 0.70180199 0.49663045
0.34045780 0.67873652 0.59930454
position of ions in cartesian coordinates (Angst):
4.63922400 2.53557820 4.90500650
5.28924300 4.85900160 3.69908290
3.19175460 3.61419680 6.91761990
2.67354680 6.15186630 6.02019720
3.28366570 2.39513180 5.81901000
5.86209650 3.44227310 4.29865860
2.51070150 5.07709490 7.26110630
5.51150680 6.48925570 3.62036290
3.37684200 1.10802690 6.56342170
2.09447170 2.41807670 4.91490210
6.47046380 2.66397840 3.18834180
6.84446740 3.73043600 5.38535870
1.04167250 4.91347030 7.41813760
3.18131000 5.56874940 8.49915260
4.23503160 7.14043940 3.19195200
6.59196690 6.81221860 2.64892100
5.89831810 7.01801990 4.96630450
3.40457800 6.78736520 5.99304540
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1344
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) : 0.3666685E+03 (-0.1429388E+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 = 858.66107211
-Hartree energ DENC = -2653.52358469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81458754
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00323456
eigenvalues EBANDS = -271.01160489
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.66852263 eV
energy without entropy = 366.66528807 energy(sigma->0) = 366.66744444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3648814E+03 (-0.3535532E+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 = 858.66107211
-Hartree energ DENC = -2653.52358469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81458754
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00976511
eigenvalues EBANDS = -635.89955439
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.78710367 eV
energy without entropy = 1.77733856 energy(sigma->0) = 1.78384863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9762829E+02 (-0.9729582E+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 = 858.66107211
-Hartree energ DENC = -2653.52358469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81458754
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02005523
eigenvalues EBANDS = -733.53813756
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.84118938 eV
energy without entropy = -95.86124461 energy(sigma->0) = -95.84787446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4378456E+01 (-0.4368680E+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 = 858.66107211
-Hartree energ DENC = -2653.52358469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81458754
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02711600
eigenvalues EBANDS = -737.92365425
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21964530 eV
energy without entropy = -100.24676130 energy(sigma->0) = -100.22868396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8428457E-01 (-0.8425782E-01)
number of electron 50.0000095 magnetization
augmentation part 2.6728414 magnetization
Broyden mixing:
rms(total) = 0.22195E+01 rms(broyden)= 0.22185E+01
rms(prec ) = 0.27311E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.66107211
-Hartree energ DENC = -2653.52358469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81458754
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02670420
eigenvalues EBANDS = -738.00752702
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30392987 eV
energy without entropy = -100.33063407 energy(sigma->0) = -100.31283127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8634625E+01 (-0.3108064E+01)
number of electron 50.0000086 magnetization
augmentation part 2.1092541 magnetization
Broyden mixing:
rms(total) = 0.11697E+01 rms(broyden)= 0.11693E+01
rms(prec ) = 0.13024E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1641
1.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.66107211
-Hartree energ DENC = -2756.64260955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.58262639
PAW double counting = 3100.92212315 -3039.33678482
entropy T*S EENTRO = 0.02292645
eigenvalues EBANDS = -631.51380958
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66930465 eV
energy without entropy = -91.69223110 energy(sigma->0) = -91.67694680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8100667E+00 (-0.1836333E+00)
number of electron 50.0000084 magnetization
augmentation part 2.0214240 magnetization
Broyden mixing:
rms(total) = 0.48423E+00 rms(broyden)= 0.48416E+00
rms(prec ) = 0.59067E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2561
1.1449 1.3673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.66107211
-Hartree energ DENC = -2782.73732443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.66403188
PAW double counting = 4721.65020188 -4660.17259129
entropy T*S EENTRO = 0.02166767
eigenvalues EBANDS = -606.58144695
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85923793 eV
energy without entropy = -90.88090560 energy(sigma->0) = -90.86646049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3798176E+00 (-0.5521422E-01)
number of electron 50.0000084 magnetization
augmentation part 2.0452070 magnetization
Broyden mixing:
rms(total) = 0.17001E+00 rms(broyden)= 0.17000E+00
rms(prec ) = 0.23112E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4667
2.2030 1.0986 1.0986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.66107211
-Hartree energ DENC = -2797.48041203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.88631400
PAW double counting = 5422.93803650 -5361.45967660
entropy T*S EENTRO = 0.02099246
eigenvalues EBANDS = -592.68089797
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47942034 eV
energy without entropy = -90.50041279 energy(sigma->0) = -90.48641782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8707670E-01 (-0.1372715E-01)
number of electron 50.0000084 magnetization
augmentation part 2.0484553 magnetization
Broyden mixing:
rms(total) = 0.43037E-01 rms(broyden)= 0.43014E-01
rms(prec ) = 0.85436E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5322
2.3931 1.1044 1.1044 1.5267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.66107211
-Hartree energ DENC = -2813.60578173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92941158
PAW double counting = 5735.66508806 -5674.24316985
entropy T*S EENTRO = 0.02066660
eigenvalues EBANDS = -577.45478161
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39234364 eV
energy without entropy = -90.41301024 energy(sigma->0) = -90.39923251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.5502189E-02 (-0.5000917E-02)
number of electron 50.0000084 magnetization
augmentation part 2.0374401 magnetization
Broyden mixing:
rms(total) = 0.33065E-01 rms(broyden)= 0.33050E-01
rms(prec ) = 0.54930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5333
2.2542 2.2542 0.9178 1.1202 1.1202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.66107211
-Hartree energ DENC = -2822.52926860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30734488
PAW double counting = 5772.81254714 -5711.40561537
entropy T*S EENTRO = 0.02031748
eigenvalues EBANDS = -568.88839029
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38684145 eV
energy without entropy = -90.40715893 energy(sigma->0) = -90.39361394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3470937E-02 (-0.7625160E-03)
number of electron 50.0000084 magnetization
augmentation part 2.0401737 magnetization
Broyden mixing:
rms(total) = 0.13020E-01 rms(broyden)= 0.13019E-01
rms(prec ) = 0.32143E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5450
2.6665 1.9728 1.0546 1.1287 1.2236 1.2236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.66107211
-Hartree energ DENC = -2823.07721061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23625600
PAW double counting = 5718.04465283 -5656.60372167
entropy T*S EENTRO = 0.02031414
eigenvalues EBANDS = -568.30682638
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39031239 eV
energy without entropy = -90.41062653 energy(sigma->0) = -90.39708377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3193239E-02 (-0.7503386E-03)
number of electron 50.0000084 magnetization
augmentation part 2.0444994 magnetization
Broyden mixing:
rms(total) = 0.13823E-01 rms(broyden)= 0.13813E-01
rms(prec ) = 0.24212E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5131
2.6271 2.6271 0.9652 1.1353 1.1353 1.0509 1.0509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.66107211
-Hartree energ DENC = -2825.55863502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31017788
PAW double counting = 5717.67188255 -5656.21789433
entropy T*S EENTRO = 0.02009401
eigenvalues EBANDS = -565.91535402
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39350563 eV
energy without entropy = -90.41359963 energy(sigma->0) = -90.40020363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.2482354E-02 (-0.1982934E-03)
number of electron 50.0000084 magnetization
augmentation part 2.0426087 magnetization
Broyden mixing:
rms(total) = 0.81652E-02 rms(broyden)= 0.81632E-02
rms(prec ) = 0.15362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6361
3.2907 2.5407 2.0318 0.9305 1.0857 1.0857 1.0618 1.0618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.66107211
-Hartree energ DENC = -2826.51091433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30264174
PAW double counting = 5700.19941315 -5638.74362157
entropy T*S EENTRO = 0.02006092
eigenvalues EBANDS = -564.95979121
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39598798 eV
energy without entropy = -90.41604890 energy(sigma->0) = -90.40267495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3173303E-02 (-0.1418476E-03)
number of electron 50.0000084 magnetization
augmentation part 2.0411947 magnetization
Broyden mixing:
rms(total) = 0.69137E-02 rms(broyden)= 0.69110E-02
rms(prec ) = 0.10304E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6930
4.2721 2.4264 2.4264 1.1451 1.1451 1.0545 0.8848 0.9411 0.9411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.66107211
-Hartree energ DENC = -2828.03808297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34347209
PAW double counting = 5710.97190127 -5649.51652990
entropy T*S EENTRO = 0.01994408
eigenvalues EBANDS = -563.47608916
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39916128 eV
energy without entropy = -90.41910536 energy(sigma->0) = -90.40580931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1886427E-02 (-0.3352094E-04)
number of electron 50.0000084 magnetization
augmentation part 2.0402982 magnetization
Broyden mixing:
rms(total) = 0.53700E-02 rms(broyden)= 0.53692E-02
rms(prec ) = 0.77049E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7688
5.0790 2.6643 2.3867 1.0528 1.0528 1.4220 1.0691 1.0691 0.9459 0.9459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.66107211
-Hartree energ DENC = -2828.55246565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35682909
PAW double counting = 5714.43891519 -5652.98573634
entropy T*S EENTRO = 0.01989442
eigenvalues EBANDS = -562.97470773
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40104771 eV
energy without entropy = -90.42094213 energy(sigma->0) = -90.40767918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1512706E-02 (-0.1054497E-03)
number of electron 50.0000084 magnetization
augmentation part 2.0426639 magnetization
Broyden mixing:
rms(total) = 0.39498E-02 rms(broyden)= 0.39442E-02
rms(prec ) = 0.54364E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8330
5.8601 2.8162 2.5879 1.7592 1.0111 1.0111 1.1284 1.1284 1.0422 0.9569
0.8613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.66107211
-Hartree energ DENC = -2828.42335038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33750821
PAW double counting = 5707.24878885 -5645.79045854
entropy T*S EENTRO = 0.01990235
eigenvalues EBANDS = -563.09117422
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40256042 eV
energy without entropy = -90.42246277 energy(sigma->0) = -90.40919453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.7261027E-03 (-0.1421420E-04)
number of electron 50.0000084 magnetization
augmentation part 2.0424638 magnetization
Broyden mixing:
rms(total) = 0.29263E-02 rms(broyden)= 0.29261E-02
rms(prec ) = 0.36757E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8316
6.2173 2.9330 2.3247 2.2195 1.0330 1.0330 1.1641 1.1641 1.0052 1.0052
0.9400 0.9400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.66107211
-Hartree energ DENC = -2828.50881378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33873230
PAW double counting = 5709.71861017 -5648.26150041
entropy T*S EENTRO = 0.01991231
eigenvalues EBANDS = -563.00645042
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40328652 eV
energy without entropy = -90.42319883 energy(sigma->0) = -90.40992396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3167893E-03 (-0.1077647E-04)
number of electron 50.0000084 magnetization
augmentation part 2.0421933 magnetization
Broyden mixing:
rms(total) = 0.98289E-03 rms(broyden)= 0.98111E-03
rms(prec ) = 0.13646E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9350
7.0280 3.4622 2.3842 2.3842 1.5649 1.0535 1.0535 1.1888 1.1888 1.0317
1.0317 0.8915 0.8915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.66107211
-Hartree energ DENC = -2828.46249234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33518000
PAW double counting = 5710.52287665 -5649.06544480
entropy T*S EENTRO = 0.01989352
eigenvalues EBANDS = -563.04983964
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40360331 eV
energy without entropy = -90.42349683 energy(sigma->0) = -90.41023448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1720895E-03 (-0.4177431E-05)
number of electron 50.0000084 magnetization
augmentation part 2.0417021 magnetization
Broyden mixing:
rms(total) = 0.77126E-03 rms(broyden)= 0.77031E-03
rms(prec ) = 0.98648E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9166
7.2337 3.9194 2.6196 2.2160 1.6157 1.0536 1.0536 1.1411 1.1411 1.1029
1.1029 0.9578 0.8620 0.8128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.66107211
-Hartree energ DENC = -2828.50958491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33842844
PAW double counting = 5713.03182415 -5651.57521073
entropy T*S EENTRO = 0.01987505
eigenvalues EBANDS = -563.00533071
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40377540 eV
energy without entropy = -90.42365045 energy(sigma->0) = -90.41040041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2915402E-04 (-0.3500909E-06)
number of electron 50.0000084 magnetization
augmentation part 2.0417427 magnetization
Broyden mixing:
rms(total) = 0.61783E-03 rms(broyden)= 0.61777E-03
rms(prec ) = 0.77747E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9366
7.5213 4.0411 2.5516 2.0750 2.0750 1.0719 1.0719 1.2897 1.2897 1.1953
1.1953 1.0208 0.9268 0.8618 0.8618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.66107211
-Hartree energ DENC = -2828.49816331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33770928
PAW double counting = 5712.47788990 -5651.02112726
entropy T*S EENTRO = 0.01988885
eigenvalues EBANDS = -563.01622532
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40380455 eV
energy without entropy = -90.42369340 energy(sigma->0) = -90.41043417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.4996022E-04 (-0.9525421E-06)
number of electron 50.0000084 magnetization
augmentation part 2.0418072 magnetization
Broyden mixing:
rms(total) = 0.41147E-03 rms(broyden)= 0.41130E-03
rms(prec ) = 0.53040E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9462
7.6543 4.3649 2.7631 2.7631 2.1627 1.5309 1.0598 1.0598 1.0596 1.0596
1.0862 1.0862 0.9017 0.8407 0.8735 0.8735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.66107211
-Hartree energ DENC = -2828.48386485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33737213
PAW double counting = 5711.32708144 -5649.87026329
entropy T*S EENTRO = 0.01990160
eigenvalues EBANDS = -563.03030485
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40385451 eV
energy without entropy = -90.42375611 energy(sigma->0) = -90.41048838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1056464E-04 (-0.4499889E-06)
number of electron 50.0000084 magnetization
augmentation part 2.0418677 magnetization
Broyden mixing:
rms(total) = 0.27027E-03 rms(broyden)= 0.27011E-03
rms(prec ) = 0.33533E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9331
7.7130 4.7613 2.9193 2.7020 2.1024 1.6077 1.1117 1.1117 1.0425 1.0425
1.1113 1.1113 0.9545 0.9545 0.9099 0.9099 0.7968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.66107211
-Hartree energ DENC = -2828.47592965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33698907
PAW double counting = 5711.02091985 -5649.56398028
entropy T*S EENTRO = 0.01989292
eigenvalues EBANDS = -563.03798029
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40386508 eV
energy without entropy = -90.42375799 energy(sigma->0) = -90.41049605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1736970E-05 (-0.1789744E-06)
number of electron 50.0000084 magnetization
augmentation part 2.0418677 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.66107211
-Hartree energ DENC = -2828.47526058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33690450
PAW double counting = 5711.19764647 -5649.74064643
entropy T*S EENTRO = 0.01988353
eigenvalues EBANDS = -563.03861761
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40386681 eV
energy without entropy = -90.42375035 energy(sigma->0) = -90.41049466
--------------------------------------------------------------------------------------------------------
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 -79.6811 2 -79.7008 3 -79.6183 4 -79.6509 5 -93.1107
6 -93.1143 7 -92.9691 8 -92.8394 9 -39.6528 10 -39.6258
11 -39.6297 12 -39.6382 13 -39.5409 14 -39.6196 15 -39.7688
16 -39.7881 17 -39.8407 18 -44.0098
E-fermi : -5.7927 XC(G=0): -2.6680 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2019 2.00000
2 -24.0102 2.00000
3 -23.6670 2.00000
4 -23.3284 2.00000
5 -14.0786 2.00000
6 -13.3713 2.00000
7 -12.6565 2.00000
8 -11.6109 2.00000
9 -10.5583 2.00000
10 -9.7457 2.00000
11 -9.4468 2.00000
12 -9.2840 2.00000
13 -9.0026 2.00000
14 -8.5990 2.00000
15 -8.4588 2.00000
16 -8.1836 2.00000
17 -7.9186 2.00000
18 -7.6342 2.00000
19 -7.1299 2.00000
20 -6.8255 2.00000
21 -6.7086 2.00000
22 -6.5343 2.00000
23 -6.4591 2.00003
24 -6.1452 2.03181
25 -5.9470 1.96478
26 -0.0609 0.00000
27 0.0803 0.00000
28 0.5261 0.00000
29 0.6071 0.00000
30 0.7058 0.00000
31 1.1259 0.00000
32 1.3915 0.00000
33 1.5086 0.00000
34 1.5458 0.00000
35 1.7131 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2025 2.00000
2 -24.0107 2.00000
3 -23.6675 2.00000
4 -23.3289 2.00000
5 -14.0788 2.00000
6 -13.3716 2.00000
7 -12.6570 2.00000
8 -11.6112 2.00000
9 -10.5579 2.00000
10 -9.7456 2.00000
11 -9.4493 2.00000
12 -9.2843 2.00000
13 -9.0024 2.00000
14 -8.5996 2.00000
15 -8.4588 2.00000
16 -8.1831 2.00000
17 -7.9194 2.00000
18 -7.6349 2.00000
19 -7.1326 2.00000
20 -6.8268 2.00000
21 -6.7095 2.00000
22 -6.5343 2.00000
23 -6.4624 2.00002
24 -6.1387 2.03452
25 -5.9533 1.98168
26 -0.0013 0.00000
27 0.1328 0.00000
28 0.5411 0.00000
29 0.6469 0.00000
30 0.7551 0.00000
31 0.8780 0.00000
32 1.2650 0.00000
33 1.4263 0.00000
34 1.6471 0.00000
35 1.7090 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2024 2.00000
2 -24.0107 2.00000
3 -23.6676 2.00000
4 -23.3289 2.00000
5 -14.0783 2.00000
6 -13.3714 2.00000
7 -12.6584 2.00000
8 -11.6114 2.00000
9 -10.5556 2.00000
10 -9.7464 2.00000
11 -9.4475 2.00000
12 -9.2865 2.00000
13 -9.0027 2.00000
14 -8.5986 2.00000
15 -8.4604 2.00000
16 -8.1856 2.00000
17 -7.9214 2.00000
18 -7.6332 2.00000
19 -7.1300 2.00000
20 -6.8258 2.00000
21 -6.7096 2.00000
22 -6.5387 2.00000
23 -6.4576 2.00003
24 -6.1459 2.03153
25 -5.9429 1.95288
26 -0.0410 0.00000
27 0.1240 0.00000
28 0.5049 0.00000
29 0.6228 0.00000
30 0.8761 0.00000
31 1.0082 0.00000
32 1.0686 0.00000
33 1.4494 0.00000
34 1.5792 0.00000
35 1.6643 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2023 2.00000
2 -24.0108 2.00000
3 -23.6675 2.00000
4 -23.3289 2.00000
5 -14.0788 2.00000
6 -13.3714 2.00000
7 -12.6570 2.00000
8 -11.6115 2.00000
9 -10.5581 2.00000
10 -9.7464 2.00000
11 -9.4476 2.00000
12 -9.2852 2.00000
13 -9.0021 2.00000
14 -8.5989 2.00000
15 -8.4592 2.00000
16 -8.1847 2.00000
17 -7.9196 2.00000
18 -7.6348 2.00000
19 -7.1319 2.00000
20 -6.8239 2.00000
21 -6.7091 2.00000
22 -6.5345 2.00000
23 -6.4615 2.00002
24 -6.1462 2.03141
25 -5.9477 1.96696
26 -0.0038 0.00000
27 0.1319 0.00000
28 0.5072 0.00000
29 0.6098 0.00000
30 0.7420 0.00000
31 1.0063 0.00000
32 1.1978 0.00000
33 1.4583 0.00000
34 1.5754 0.00000
35 1.6525 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2024 2.00000
2 -24.0107 2.00000
3 -23.6675 2.00000
4 -23.3289 2.00000
5 -14.0783 2.00000
6 -13.3714 2.00000
7 -12.6584 2.00000
8 -11.6113 2.00000
9 -10.5549 2.00000
10 -9.7457 2.00000
11 -9.4496 2.00000
12 -9.2862 2.00000
13 -9.0019 2.00000
14 -8.5987 2.00000
15 -8.4601 2.00000
16 -8.1848 2.00000
17 -7.9218 2.00000
18 -7.6330 2.00000
19 -7.1321 2.00000
20 -6.8262 2.00000
21 -6.7095 2.00000
22 -6.5379 2.00000
23 -6.4599 2.00003
24 -6.1386 2.03456
25 -5.9483 1.96848
26 0.0103 0.00000
27 0.1511 0.00000
28 0.5618 0.00000
29 0.6890 0.00000
30 0.8142 0.00000
31 0.9700 0.00000
32 1.1586 0.00000
33 1.3016 0.00000
34 1.4909 0.00000
35 1.6135 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2024 2.00000
2 -24.0106 2.00000
3 -23.6675 2.00000
4 -23.3290 2.00000
5 -14.0784 2.00000
6 -13.3712 2.00000
7 -12.6585 2.00000
8 -11.6116 2.00000
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10 -9.7465 2.00000
11 -9.4478 2.00000
12 -9.2872 2.00000
13 -9.0015 2.00000
14 -8.5979 2.00000
15 -8.4604 2.00000
16 -8.1862 2.00000
17 -7.9220 2.00000
18 -7.6330 2.00000
19 -7.1312 2.00000
20 -6.8234 2.00000
21 -6.7091 2.00000
22 -6.5382 2.00000
23 -6.4595 2.00003
24 -6.1463 2.03135
25 -5.9428 1.95260
26 -0.0087 0.00000
27 0.1621 0.00000
28 0.5384 0.00000
29 0.6575 0.00000
30 0.8153 0.00000
31 1.0258 0.00000
32 1.1330 0.00000
33 1.2596 0.00000
34 1.5252 0.00000
35 1.6497 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2023 2.00000
2 -24.0106 2.00000
3 -23.6675 2.00000
4 -23.3290 2.00000
5 -14.0788 2.00000
6 -13.3714 2.00000
7 -12.6572 2.00000
8 -11.6113 2.00000
9 -10.5575 2.00000
10 -9.7458 2.00000
11 -9.4496 2.00000
12 -9.2849 2.00000
13 -9.0013 2.00000
14 -8.5987 2.00000
15 -8.4588 2.00000
16 -8.1837 2.00000
17 -7.9198 2.00000
18 -7.6349 2.00000
19 -7.1339 2.00000
20 -6.8245 2.00000
21 -6.7092 2.00000
22 -6.5342 2.00000
23 -6.4638 2.00002
24 -6.1388 2.03447
25 -5.9530 1.98105
26 0.0225 0.00000
27 0.1863 0.00000
28 0.5832 0.00000
29 0.6432 0.00000
30 0.7821 0.00000
31 0.9793 0.00000
32 1.2293 0.00000
33 1.3011 0.00000
34 1.4403 0.00000
35 1.6470 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2019 2.00000
2 -24.0103 2.00000
3 -23.6672 2.00000
4 -23.3285 2.00000
5 -14.0782 2.00000
6 -13.3710 2.00000
7 -12.6582 2.00000
8 -11.6111 2.00000
9 -10.5543 2.00000
10 -9.7457 2.00000
11 -9.4496 2.00000
12 -9.2866 2.00000
13 -9.0005 2.00000
14 -8.5974 2.00000
15 -8.4597 2.00000
16 -8.1849 2.00000
17 -7.9218 2.00000
18 -7.6323 2.00000
19 -7.1327 2.00000
20 -6.8233 2.00000
21 -6.7085 2.00000
22 -6.5374 2.00000
23 -6.4613 2.00002
24 -6.1381 2.03477
25 -5.9477 1.96695
26 0.0426 0.00000
27 0.1881 0.00000
28 0.5413 0.00000
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31 1.0872 0.00000
32 1.1326 0.00000
33 1.2968 0.00000
34 1.4023 0.00000
35 1.5795 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
13.680 -16.762 -0.037 -0.015 0.006 0.047 0.019 -0.008
-16.762 20.568 0.047 0.019 -0.008 -0.060 -0.024 0.010
-0.037 0.047 -10.248 0.023 -0.044 12.659 -0.031 0.059
-0.015 0.019 0.023 -10.258 0.068 -0.031 12.672 -0.090
0.006 -0.008 -0.044 0.068 -10.332 0.059 -0.090 12.771
0.047 -0.060 12.659 -0.031 0.059 -15.556 0.042 -0.080
0.019 -0.024 -0.031 12.672 -0.090 0.042 -15.573 0.121
-0.008 0.010 0.059 -0.090 12.771 -0.080 0.121 -15.706
total augmentation occupancy for first ion, spin component: 1
3.019 0.578 0.129 0.051 -0.021 0.052 0.020 -0.008
0.578 0.140 0.120 0.048 -0.020 0.023 0.009 -0.004
0.129 0.120 2.278 -0.045 0.089 0.284 -0.032 0.061
0.051 0.048 -0.045 2.308 -0.137 -0.032 0.299 -0.093
-0.021 -0.020 0.089 -0.137 2.445 0.061 -0.093 0.398
0.052 0.023 0.284 -0.032 0.061 0.040 -0.009 0.017
0.020 0.009 -0.032 0.299 -0.093 -0.009 0.045 -0.026
-0.008 -0.004 0.061 -0.093 0.398 0.017 -0.026 0.073
------------------------ 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 -30.41714 923.39195 -34.31584 -9.20224 -146.46476 -596.85010
Hartree 723.08591 1351.57403 753.82716 -40.45970 -85.80098 -429.75015
E(xc) -204.16728 -203.43034 -204.33676 0.17758 -0.14419 -0.29324
Local -1273.09237 -2826.81385 -1312.96320 62.27649 225.64063 1014.17213
n-local 16.66060 16.66269 16.02734 0.25121 -0.40620 -0.29714
augment 7.28397 6.35773 8.13169 -0.78153 0.33705 0.44319
Kinetic 749.80892 721.48510 762.99479 -12.15723 6.81199 12.30039
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3043309 -3.2396296 -3.1017684 0.1045805 -0.0264646 -0.2749219
in kB -5.2941241 -5.1904611 -4.9695831 0.1675565 -0.0424009 -0.4404736
external PRESSURE = -5.1513894 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
-----------------------------------------------------------------------------------------------
-.430E+02 0.168E+03 0.504E+02 0.455E+02 -.183E+03 -.564E+02 -.250E+01 0.153E+02 0.601E+01 0.750E-04 -.268E-03 0.442E-03
-.154E+02 -.403E+02 0.128E+03 -.275E+00 0.357E+02 -.138E+03 0.157E+02 0.462E+01 0.104E+02 0.817E-03 0.317E-03 0.304E-03
0.164E+02 0.650E+02 -.159E+03 -.501E+01 -.691E+02 0.174E+03 -.114E+02 0.422E+01 -.151E+02 0.757E-04 -.425E-03 0.176E-03
0.104E+03 -.142E+03 0.514E+02 -.133E+03 0.137E+03 -.748E+02 0.284E+02 0.507E+01 0.232E+02 -.592E-03 0.589E-03 -.247E-04
0.100E+03 0.142E+03 -.255E+01 -.103E+03 -.145E+03 0.228E+01 0.263E+01 0.233E+01 0.270E+00 -.148E-03 -.177E-03 0.373E-03
-.159E+03 0.602E+02 0.317E+02 0.162E+03 -.610E+02 -.317E+02 -.382E+01 0.730E+00 0.197E-01 0.650E-03 -.915E-03 0.450E-03
0.865E+02 -.462E+02 -.141E+03 -.883E+02 0.481E+02 0.144E+03 0.178E+01 -.194E+01 -.235E+01 -.109E-03 0.319E-03 -.192E-03
-.444E+02 -.142E+03 0.475E+02 0.451E+02 0.146E+03 -.477E+02 -.780E+00 -.319E+01 0.151E+00 0.170E-03 0.126E-02 0.134E-04
0.552E+01 0.446E+02 -.233E+02 -.532E+01 -.473E+02 0.249E+02 -.198E+00 0.273E+01 -.159E+01 -.337E-04 -.782E-04 0.515E-04
0.440E+02 0.162E+02 0.267E+02 -.464E+02 -.161E+02 -.285E+02 0.249E+01 -.432E-01 0.191E+01 -.448E-04 -.430E-04 0.649E-04
-.303E+02 0.276E+02 0.355E+02 0.316E+02 -.293E+02 -.379E+02 -.130E+01 0.168E+01 0.239E+01 0.619E-04 -.105E-03 -.691E-05
-.441E+02 -.205E+00 -.273E+02 0.462E+02 0.794E+00 0.296E+02 -.206E+01 -.587E+00 -.228E+01 0.650E-04 -.493E-04 0.669E-04
0.488E+02 -.348E+00 -.181E+02 -.520E+02 -.314E-01 0.185E+02 0.316E+01 0.323E+00 -.328E+00 -.523E-04 0.161E-04 0.200E-04
-.949E+01 -.188E+02 -.452E+02 0.109E+02 0.198E+02 0.478E+02 -.140E+01 -.102E+01 -.262E+01 -.701E-05 0.590E-04 0.411E-04
0.240E+02 -.289E+02 0.222E+02 -.266E+02 0.301E+02 -.231E+02 0.266E+01 -.135E+01 0.899E+00 0.231E-04 0.119E-03 0.186E-04
-.303E+02 -.198E+02 0.283E+02 0.326E+02 0.205E+02 -.304E+02 -.227E+01 -.682E+00 0.205E+01 0.202E-05 0.104E-03 -.161E-04
-.215E+02 -.285E+02 -.248E+02 0.223E+02 0.296E+02 0.276E+02 -.834E+00 -.108E+01 -.271E+01 -.166E-04 0.107E-03 0.283E-04
-.570E+02 -.777E+02 -.246E+00 0.632E+02 0.832E+02 -.127E+00 -.618E+01 -.559E+01 0.440E+00 -.280E-03 -.129E-03 0.394E-04
-----------------------------------------------------------------------------------------------
-.240E+02 -.215E+02 -.208E+02 -.497E-13 0.426E-13 -.290E-13 0.240E+02 0.215E+02 0.208E+02 0.656E-03 0.701E-03 0.185E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.63922 2.53558 4.90501 -0.015539 -0.000449 -0.016738
5.28924 4.85900 3.69908 0.006350 0.006559 -0.020559
3.19175 3.61420 6.91762 -0.039811 0.024701 -0.036421
2.67355 6.15187 6.02020 -0.024677 0.109580 -0.094589
3.28367 2.39513 5.81901 0.016151 0.018227 0.003916
5.86210 3.44227 4.29866 -0.015251 -0.061842 0.015859
2.51070 5.07709 7.26111 -0.027655 -0.055811 0.070084
5.51151 6.48926 3.62036 -0.092941 0.030387 -0.020255
3.37684 1.10803 6.56342 0.000187 0.053696 -0.019461
2.09447 2.41808 4.91490 0.046619 0.012362 0.045037
6.47046 2.66398 3.18834 0.005614 0.010839 0.012665
6.84447 3.73044 5.38536 -0.012844 0.004271 -0.018587
1.04167 4.91347 7.41814 0.024858 -0.055084 0.028673
3.18131 5.56875 8.49915 -0.022146 0.000915 -0.038121
4.23503 7.14044 3.19195 0.073159 -0.079687 0.023627
6.59197 6.81222 2.64892 0.038020 0.027536 -0.033417
5.89832 7.01802 4.96630 -0.018742 0.010183 0.031285
3.40458 6.78737 5.99305 0.058647 -0.056383 0.067000
-----------------------------------------------------------------------------------
total drift: 0.027651 -0.023183 0.003687
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4038668136 eV
energy without entropy= -90.4237503459 energy(sigma->0) = -90.41049466
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.005 4.218
2 1.234 2.973 0.005 4.213
3 1.237 2.970 0.005 4.212
4 1.243 2.951 0.010 4.204
5 0.670 0.954 0.306 1.930
6 0.670 0.958 0.309 1.936
7 0.674 0.960 0.300 1.934
8 0.686 0.979 0.204 1.869
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.150 0.001 0.000 0.150
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.14 26.05
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 161.833
User time (sec): 160.881
System time (sec): 0.952
Elapsed time (sec): 161.999
Maximum memory used (kb): 892884.
Average memory used (kb): N/A
Minor page faults: 179145
Major page faults: 0
Voluntary context switches: 4460