iterations/neb0_image01_iter138_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 02:55:11
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.467 0.248 0.476- 6 1.64 5 1.64
2 0.555 0.476 0.359- 6 1.64 8 1.64
3 0.328 0.379 0.665- 5 1.64 7 1.65
4 0.268 0.644 0.626- 18 0.97 7 1.65
5 0.328 0.250 0.563- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.598 0.334 0.428- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.259 0.515 0.728- 13 1.49 14 1.49 4 1.65 3 1.65
8 0.534 0.639 0.368- 15 1.49 16 1.49 17 1.50 2 1.64
9 0.323 0.125 0.644- 5 1.49
10 0.212 0.260 0.470- 5 1.49
11 0.669 0.253 0.326- 6 1.49
12 0.683 0.362 0.548- 6 1.49
13 0.114 0.492 0.750- 7 1.49
14 0.333 0.541 0.855- 7 1.49
15 0.394 0.673 0.332- 8 1.49
16 0.630 0.706 0.275- 8 1.49
17 0.562 0.688 0.508- 8 1.50
18 0.353 0.688 0.611- 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)
0.466598850 0.247966170 0.475552030
0.554640260 0.476157490 0.359466470
0.328463100 0.378821970 0.665242790
0.267751520 0.643582820 0.626097100
0.327563500 0.250245060 0.563104750
0.598439190 0.333768780 0.428483310
0.259386850 0.514552450 0.728369470
0.534491450 0.639117400 0.368105890
0.322844660 0.125208700 0.643696080
0.211779010 0.259923180 0.469649480
0.669219150 0.252884740 0.325752930
0.683392780 0.362397270 0.547662800
0.113634670 0.492126040 0.749517020
0.333426300 0.540886160 0.854947060
0.393977460 0.672728220 0.332117390
0.629510990 0.705976620 0.274600020
0.562054620 0.688297190 0.507591550
0.352911680 0.687877670 0.611101810
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)
0.46659885 0.24796617 0.47555203
0.55464026 0.47615749 0.35946647
0.32846310 0.37882197 0.66524279
0.26775152 0.64358282 0.62609710
0.32756350 0.25024506 0.56310475
0.59843919 0.33376878 0.42848331
0.25938685 0.51455245 0.72836947
0.53449145 0.63911740 0.36810589
0.32284466 0.12520870 0.64369608
0.21177901 0.25992318 0.46964948
0.66921915 0.25288474 0.32575293
0.68339278 0.36239727 0.54766280
0.11363467 0.49212604 0.74951702
0.33342630 0.54088616 0.85494706
0.39397746 0.67272822 0.33211739
0.62951099 0.70597662 0.27460002
0.56205462 0.68829719 0.50759155
0.35291168 0.68787767 0.61110181
position of ions in cartesian coordinates (Angst):
4.66598850 2.47966170 4.75552030
5.54640260 4.76157490 3.59466470
3.28463100 3.78821970 6.65242790
2.67751520 6.43582820 6.26097100
3.27563500 2.50245060 5.63104750
5.98439190 3.33768780 4.28483310
2.59386850 5.14552450 7.28369470
5.34491450 6.39117400 3.68105890
3.22844660 1.25208700 6.43696080
2.11779010 2.59923180 4.69649480
6.69219150 2.52884740 3.25752930
6.83392780 3.62397270 5.47662800
1.13634670 4.92126040 7.49517020
3.33426300 5.40886160 8.54947060
3.93977460 6.72728220 3.32117390
6.29510990 7.05976620 2.74600020
5.62054620 6.88297190 5.07591550
3.52911680 6.87877670 6.11101810
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1341
Maximum index for augmentation-charges 4059 (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) : 0.3657824E+03 (-0.1429644E+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 = 852.28686176
-Hartree energ DENC = -2647.19046464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83937984
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00281321
eigenvalues EBANDS = -271.87535664
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.78242511 eV
energy without entropy = 365.78523832 energy(sigma->0) = 365.78336284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 836
total energy-change (2. order) :-0.3625198E+03 (-0.3494934E+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 = 852.28686176
-Hartree energ DENC = -2647.19046464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83937984
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00322440
eigenvalues EBANDS = -634.40117145
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.26264791 eV
energy without entropy = 3.25942351 energy(sigma->0) = 3.26157311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.9889823E+02 (-0.9855138E+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 = 852.28686176
-Hartree energ DENC = -2647.19046464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83937984
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02122214
eigenvalues EBANDS = -733.31739493
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.63557784 eV
energy without entropy = -95.65679997 energy(sigma->0) = -95.64265188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4565680E+01 (-0.4554991E+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 = 852.28686176
-Hartree energ DENC = -2647.19046464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83937984
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02874782
eigenvalues EBANDS = -737.89060100
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20125821 eV
energy without entropy = -100.23000603 energy(sigma->0) = -100.21084082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9067971E-01 (-0.9063241E-01)
number of electron 49.9999892 magnetization
augmentation part 2.6729503 magnetization
Broyden mixing:
rms(total) = 0.22189E+01 rms(broyden)= 0.22179E+01
rms(prec ) = 0.27291E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.28686176
-Hartree energ DENC = -2647.19046464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83937984
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02829391
eigenvalues EBANDS = -737.98082679
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29193792 eV
energy without entropy = -100.32023183 energy(sigma->0) = -100.30136923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8616270E+01 (-0.3114785E+01)
number of electron 49.9999910 magnetization
augmentation part 2.1085219 magnetization
Broyden mixing:
rms(total) = 0.11646E+01 rms(broyden)= 0.11642E+01
rms(prec ) = 0.12967E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1655
1.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.28686176
-Hartree energ DENC = -2750.11494045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60211674
PAW double counting = 3101.00977986 -3039.42236865
entropy T*S EENTRO = 0.02082892
eigenvalues EBANDS = -631.69309719
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67566781 eV
energy without entropy = -91.69649673 energy(sigma->0) = -91.68261078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7985040E+00 (-0.1822947E+00)
number of electron 49.9999912 magnetization
augmentation part 2.0226779 magnetization
Broyden mixing:
rms(total) = 0.48373E+00 rms(broyden)= 0.48367E+00
rms(prec ) = 0.58909E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2628
1.1399 1.3858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.28686176
-Hartree energ DENC = -2776.00684866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.67397254
PAW double counting = 4713.29688919 -4651.81648495
entropy T*S EENTRO = 0.01908877
eigenvalues EBANDS = -606.96579364
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87716380 eV
energy without entropy = -90.89625257 energy(sigma->0) = -90.88352672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3763410E+00 (-0.5523896E-01)
number of electron 49.9999911 magnetization
augmentation part 2.0456418 magnetization
Broyden mixing:
rms(total) = 0.16727E+00 rms(broyden)= 0.16726E+00
rms(prec ) = 0.22683E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4691
2.2065 1.1004 1.1004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.28686176
-Hartree energ DENC = -2790.91680341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.91311405
PAW double counting = 5427.84247904 -5366.36386113
entropy T*S EENTRO = 0.01816046
eigenvalues EBANDS = -592.91592482
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50082285 eV
energy without entropy = -90.51898330 energy(sigma->0) = -90.50687633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8305313E-01 (-0.1350679E-01)
number of electron 49.9999911 magnetization
augmentation part 2.0487732 magnetization
Broyden mixing:
rms(total) = 0.42376E-01 rms(broyden)= 0.42353E-01
rms(prec ) = 0.83644E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5299
2.3842 1.1062 1.1062 1.5230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.28686176
-Hartree energ DENC = -2806.81413092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.94185838
PAW double counting = 5735.53589489 -5674.11318291
entropy T*S EENTRO = 0.01768294
eigenvalues EBANDS = -577.90790505
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41776971 eV
energy without entropy = -90.43545265 energy(sigma->0) = -90.42366403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4825910E-02 (-0.4641662E-02)
number of electron 49.9999911 magnetization
augmentation part 2.0377835 magnetization
Broyden mixing:
rms(total) = 0.31770E-01 rms(broyden)= 0.31756E-01
rms(prec ) = 0.53307E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5456
2.2874 2.2874 0.9139 1.1196 1.1196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.28686176
-Hartree energ DENC = -2815.55145512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31148106
PAW double counting = 5770.72148128 -5709.31336521
entropy T*S EENTRO = 0.01729777
eigenvalues EBANDS = -569.52039654
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41294380 eV
energy without entropy = -90.43024158 energy(sigma->0) = -90.41870973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3891522E-02 (-0.6847143E-03)
number of electron 49.9999911 magnetization
augmentation part 2.0403370 magnetization
Broyden mixing:
rms(total) = 0.13220E-01 rms(broyden)= 0.13218E-01
rms(prec ) = 0.31408E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5518
2.6769 1.9375 1.0211 1.1985 1.2383 1.2383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.28686176
-Hartree energ DENC = -2816.33955495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25323477
PAW double counting = 5717.20726805 -5655.76613833
entropy T*S EENTRO = 0.01711530
eigenvalues EBANDS = -568.71077313
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41683533 eV
energy without entropy = -90.43395063 energy(sigma->0) = -90.42254043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3639526E-02 (-0.7177146E-03)
number of electron 49.9999911 magnetization
augmentation part 2.0449742 magnetization
Broyden mixing:
rms(total) = 0.13387E-01 rms(broyden)= 0.13376E-01
rms(prec ) = 0.23158E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5123
2.6061 2.6061 0.9540 1.1225 1.1225 1.0875 1.0875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.28686176
-Hartree energ DENC = -2818.72014337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32333186
PAW double counting = 5715.81326489 -5654.35895686
entropy T*S EENTRO = 0.01686775
eigenvalues EBANDS = -566.41685209
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42047485 eV
energy without entropy = -90.43734261 energy(sigma->0) = -90.42609744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2491994E-02 (-0.1677157E-03)
number of electron 49.9999911 magnetization
augmentation part 2.0432266 magnetization
Broyden mixing:
rms(total) = 0.74572E-02 rms(broyden)= 0.74557E-02
rms(prec ) = 0.14448E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6401
3.2977 2.5638 1.9751 0.9256 1.0857 1.0857 1.0936 1.0936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.28686176
-Hartree energ DENC = -2819.61963563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31540700
PAW double counting = 5699.14142896 -5637.68622152
entropy T*S EENTRO = 0.01685670
eigenvalues EBANDS = -565.51281531
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42296685 eV
energy without entropy = -90.43982354 energy(sigma->0) = -90.42858575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.2978641E-02 (-0.1399830E-03)
number of electron 49.9999911 magnetization
augmentation part 2.0418279 magnetization
Broyden mixing:
rms(total) = 0.63640E-02 rms(broyden)= 0.63607E-02
rms(prec ) = 0.96882E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7096
4.3744 2.4752 2.3555 1.1429 1.1429 1.0682 0.8948 0.9662 0.9662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.28686176
-Hartree energ DENC = -2821.01656844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34900937
PAW double counting = 5708.12165510 -5646.66704598
entropy T*S EENTRO = 0.01674835
eigenvalues EBANDS = -564.15175683
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42594549 eV
energy without entropy = -90.44269384 energy(sigma->0) = -90.43152827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1867840E-02 (-0.3600846E-04)
number of electron 49.9999911 magnetization
augmentation part 2.0407898 magnetization
Broyden mixing:
rms(total) = 0.51245E-02 rms(broyden)= 0.51234E-02
rms(prec ) = 0.73454E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7493
4.9947 2.6061 2.4173 1.0691 1.0691 1.3348 1.0624 1.0624 0.9388 0.9388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.28686176
-Hartree energ DENC = -2821.55848873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36462370
PAW double counting = 5713.04156818 -5651.58971590
entropy T*S EENTRO = 0.01667112
eigenvalues EBANDS = -563.62448466
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42781333 eV
energy without entropy = -90.44448445 energy(sigma->0) = -90.43337037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1366268E-02 (-0.9405496E-04)
number of electron 49.9999911 magnetization
augmentation part 2.0429711 magnetization
Broyden mixing:
rms(total) = 0.36493E-02 rms(broyden)= 0.36440E-02
rms(prec ) = 0.50891E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8669
5.9995 2.9935 2.5804 1.8172 1.0127 1.0127 1.1271 1.1271 1.0350 0.9693
0.8619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.28686176
-Hartree energ DENC = -2821.47301633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34936617
PAW double counting = 5707.10650642 -5645.64985435
entropy T*S EENTRO = 0.01665122
eigenvalues EBANDS = -563.70084569
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42917959 eV
energy without entropy = -90.44583081 energy(sigma->0) = -90.43473000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.7846879E-03 (-0.1342413E-04)
number of electron 49.9999911 magnetization
augmentation part 2.0429717 magnetization
Broyden mixing:
rms(total) = 0.29591E-02 rms(broyden)= 0.29588E-02
rms(prec ) = 0.37117E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8687
6.4643 3.0369 2.3336 2.3336 1.0301 1.0301 1.1375 1.1375 1.0239 1.0239
0.8727 1.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.28686176
-Hartree energ DENC = -2821.52941609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34790596
PAW double counting = 5708.38802051 -5646.93176938
entropy T*S EENTRO = 0.01666406
eigenvalues EBANDS = -563.64338230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42996428 eV
energy without entropy = -90.44662834 energy(sigma->0) = -90.43551897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2784413E-03 (-0.1022107E-04)
number of electron 49.9999911 magnetization
augmentation part 2.0427411 magnetization
Broyden mixing:
rms(total) = 0.11875E-02 rms(broyden)= 0.11861E-02
rms(prec ) = 0.15613E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9352
6.9461 3.4893 2.4472 2.4472 1.6580 1.0514 1.0514 1.1460 1.1460 1.0102
1.0102 0.8774 0.8774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.28686176
-Hartree energ DENC = -2821.48404859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34455612
PAW double counting = 5708.85935770 -5647.40268594
entropy T*S EENTRO = 0.01665381
eigenvalues EBANDS = -563.68608878
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43024272 eV
energy without entropy = -90.44689653 energy(sigma->0) = -90.43579399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.1629060E-03 (-0.4538383E-05)
number of electron 49.9999911 magnetization
augmentation part 2.0421938 magnetization
Broyden mixing:
rms(total) = 0.71148E-03 rms(broyden)= 0.71045E-03
rms(prec ) = 0.89826E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9298
7.2242 4.0357 2.6519 2.2318 1.7960 1.0330 1.0330 1.1146 1.1146 1.0820
1.0820 0.9688 0.8247 0.8247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.28686176
-Hartree energ DENC = -2821.52901608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34785808
PAW double counting = 5711.53730268 -5650.08149918
entropy T*S EENTRO = 0.01663995
eigenvalues EBANDS = -563.64370404
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43040563 eV
energy without entropy = -90.44704558 energy(sigma->0) = -90.43595228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3070986E-04 (-0.3729421E-06)
number of electron 49.9999911 magnetization
augmentation part 2.0421651 magnetization
Broyden mixing:
rms(total) = 0.82386E-03 rms(broyden)= 0.82376E-03
rms(prec ) = 0.10070E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9449
7.5700 4.0995 2.5701 2.1552 2.1552 1.0657 1.0657 1.1693 1.1693 1.2194
1.2194 1.0987 0.8879 0.8639 0.8639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.28686176
-Hartree energ DENC = -2821.53114955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34800408
PAW double counting = 5711.43738807 -5649.98166384
entropy T*S EENTRO = 0.01664807
eigenvalues EBANDS = -563.64167613
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43043634 eV
energy without entropy = -90.44708441 energy(sigma->0) = -90.43598570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 401
total energy-change (2. order) :-0.3900451E-04 (-0.6867591E-06)
number of electron 49.9999911 magnetization
augmentation part 2.0422072 magnetization
Broyden mixing:
rms(total) = 0.52865E-03 rms(broyden)= 0.52856E-03
rms(prec ) = 0.67396E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9465
7.6429 4.4414 2.7628 2.7628 2.1875 1.4884 1.0489 1.0489 1.0747 1.0747
1.0960 1.0960 0.8615 0.8615 0.9048 0.7917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.28686176
-Hartree energ DENC = -2821.52053072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34774760
PAW double counting = 5710.21728895 -5648.76159377
entropy T*S EENTRO = 0.01665473
eigenvalues EBANDS = -563.65205510
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43047534 eV
energy without entropy = -90.44713008 energy(sigma->0) = -90.43602692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1087700E-04 (-0.5506349E-06)
number of electron 49.9999911 magnetization
augmentation part 2.0423023 magnetization
Broyden mixing:
rms(total) = 0.24005E-03 rms(broyden)= 0.23977E-03
rms(prec ) = 0.29931E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9174
7.6657 4.6373 2.7877 2.7877 2.1231 1.6057 1.0561 1.0561 1.0516 1.0516
1.0999 1.0999 0.9906 0.9906 0.8915 0.8915 0.8087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.28686176
-Hartree energ DENC = -2821.50858626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34711384
PAW double counting = 5709.79225667 -5648.33637012
entropy T*S EENTRO = 0.01664829
eigenvalues EBANDS = -563.66356160
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43048622 eV
energy without entropy = -90.44713451 energy(sigma->0) = -90.43603565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1641028E-05 (-0.1908680E-06)
number of electron 49.9999911 magnetization
augmentation part 2.0423023 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.28686176
-Hartree energ DENC = -2821.50622580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34690176
PAW double counting = 5709.88258657 -5648.42665496
entropy T*S EENTRO = 0.01664394
eigenvalues EBANDS = -563.66575233
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43048786 eV
energy without entropy = -90.44713180 energy(sigma->0) = -90.43603584
--------------------------------------------------------------------------------------------------------
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 -79.6709 2 -79.7330 3 -79.6453 4 -79.6290 5 -93.1221
6 -93.1262 7 -92.9709 8 -92.8894 9 -39.6547 10 -39.6529
11 -39.6624 12 -39.6386 13 -39.6060 14 -39.5577 15 -39.7939
16 -39.8092 17 -39.9209 18 -43.9174
E-fermi : -5.7983 XC(G=0): -2.6571 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1993 2.00000
2 -24.0154 2.00000
3 -23.6721 2.00000
4 -23.3280 2.00000
5 -14.0961 2.00000
6 -13.4316 2.00000
7 -12.6507 2.00000
8 -11.6056 2.00000
9 -10.5903 2.00000
10 -9.7403 2.00000
11 -9.4503 2.00000
12 -9.2620 2.00000
13 -9.0185 2.00000
14 -8.5975 2.00000
15 -8.4569 2.00000
16 -8.2210 2.00000
17 -7.9186 2.00000
18 -7.7380 2.00000
19 -7.1218 2.00000
20 -6.9165 2.00000
21 -6.7355 2.00000
22 -6.5629 2.00000
23 -6.3325 2.00104
24 -6.2003 2.01550
25 -5.9599 1.98398
26 -0.0120 0.00000
27 0.0328 0.00000
28 0.5366 0.00000
29 0.6448 0.00000
30 0.7223 0.00000
31 1.0999 0.00000
32 1.3701 0.00000
33 1.4884 0.00000
34 1.6279 0.00000
35 1.6560 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1998 2.00000
2 -24.0160 2.00000
3 -23.6726 2.00000
4 -23.3285 2.00000
5 -14.0963 2.00000
6 -13.4319 2.00000
7 -12.6512 2.00000
8 -11.6059 2.00000
9 -10.5899 2.00000
10 -9.7401 2.00000
11 -9.4527 2.00000
12 -9.2625 2.00000
13 -9.0183 2.00000
14 -8.5980 2.00000
15 -8.4568 2.00000
16 -8.2208 2.00000
17 -7.9197 2.00000
18 -7.7386 2.00000
19 -7.1242 2.00000
20 -6.9184 2.00000
21 -6.7361 2.00000
22 -6.5638 2.00000
23 -6.3348 2.00099
24 -6.1952 2.01682
25 -5.9647 1.99548
26 0.0102 0.00000
27 0.1476 0.00000
28 0.5734 0.00000
29 0.6641 0.00000
30 0.7631 0.00000
31 0.9227 0.00000
32 1.2491 0.00000
33 1.4256 0.00000
34 1.6316 0.00000
35 1.6898 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1998 2.00000
2 -24.0160 2.00000
3 -23.6725 2.00000
4 -23.3285 2.00000
5 -14.0959 2.00000
6 -13.4317 2.00000
7 -12.6524 2.00000
8 -11.6062 2.00000
9 -10.5880 2.00000
10 -9.7410 2.00000
11 -9.4509 2.00000
12 -9.2633 2.00000
13 -9.0182 2.00000
14 -8.5965 2.00000
15 -8.4606 2.00000
16 -8.2230 2.00000
17 -7.9224 2.00000
18 -7.7379 2.00000
19 -7.1211 2.00000
20 -6.9184 2.00000
21 -6.7385 2.00000
22 -6.5630 2.00000
23 -6.3290 2.00114
24 -6.2008 2.01535
25 -5.9549 1.97099
26 0.0114 0.00000
27 0.0451 0.00000
28 0.4947 0.00000
29 0.6629 0.00000
30 0.9472 0.00000
31 0.9730 0.00000
32 1.0934 0.00000
33 1.4358 0.00000
34 1.5524 0.00000
35 1.6997 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1999 2.00000
2 -24.0160 2.00000
3 -23.6725 2.00000
4 -23.3285 2.00000
5 -14.0964 2.00000
6 -13.4317 2.00000
7 -12.6512 2.00000
8 -11.6063 2.00000
9 -10.5901 2.00000
10 -9.7409 2.00000
11 -9.4516 2.00000
12 -9.2634 2.00000
13 -9.0173 2.00000
14 -8.5966 2.00000
15 -8.4574 2.00000
16 -8.2224 2.00000
17 -7.9198 2.00000
18 -7.7386 2.00000
19 -7.1233 2.00000
20 -6.9155 2.00000
21 -6.7363 2.00000
22 -6.5630 2.00000
23 -6.3345 2.00099
24 -6.2020 2.01507
25 -5.9608 1.98624
26 0.0079 0.00000
27 0.1610 0.00000
28 0.4636 0.00000
29 0.6863 0.00000
30 0.7750 0.00000
31 0.9990 0.00000
32 1.1892 0.00000
33 1.4157 0.00000
34 1.5675 0.00000
35 1.6723 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1998 2.00000
2 -24.0160 2.00000
3 -23.6726 2.00000
4 -23.3284 2.00000
5 -14.0959 2.00000
6 -13.4317 2.00000
7 -12.6525 2.00000
8 -11.6060 2.00000
9 -10.5874 2.00000
10 -9.7403 2.00000
11 -9.4529 2.00000
12 -9.2634 2.00000
13 -9.0176 2.00000
14 -8.5964 2.00000
15 -8.4602 2.00000
16 -8.2222 2.00000
17 -7.9228 2.00000
18 -7.7379 2.00000
19 -7.1230 2.00000
20 -6.9191 2.00000
21 -6.7381 2.00000
22 -6.5632 2.00000
23 -6.3306 2.00109
24 -6.1950 2.01688
25 -5.9589 1.98161
26 0.0272 0.00000
27 0.1258 0.00000
28 0.5834 0.00000
29 0.7122 0.00000
30 0.8420 0.00000
31 1.0215 0.00000
32 1.1950 0.00000
33 1.2674 0.00000
34 1.4910 0.00000
35 1.5426 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1998 2.00000
2 -24.0159 2.00000
3 -23.6725 2.00000
4 -23.3286 2.00000
5 -14.0960 2.00000
6 -13.4314 2.00000
7 -12.6526 2.00000
8 -11.6063 2.00000
9 -10.5876 2.00000
10 -9.7411 2.00000
11 -9.4517 2.00000
12 -9.2643 2.00000
13 -9.0166 2.00000
14 -8.5951 2.00000
15 -8.4608 2.00000
16 -8.2239 2.00000
17 -7.9229 2.00000
18 -7.7381 2.00000
19 -7.1218 2.00000
20 -6.9164 2.00000
21 -6.7384 2.00000
22 -6.5624 2.00000
23 -6.3303 2.00110
24 -6.2017 2.01513
25 -5.9546 1.97032
26 0.0510 0.00000
27 0.1182 0.00000
28 0.5038 0.00000
29 0.6957 0.00000
30 0.8235 0.00000
31 1.0171 0.00000
32 1.1241 0.00000
33 1.2975 0.00000
34 1.4638 0.00000
35 1.7343 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1997 2.00000
2 -24.0160 2.00000
3 -23.6725 2.00000
4 -23.3286 2.00000
5 -14.0964 2.00000
6 -13.4317 2.00000
7 -12.6514 2.00000
8 -11.6060 2.00000
9 -10.5894 2.00000
10 -9.7402 2.00000
11 -9.4534 2.00000
12 -9.2635 2.00000
13 -9.0167 2.00000
14 -8.5964 2.00000
15 -8.4570 2.00000
16 -8.2216 2.00000
17 -7.9203 2.00000
18 -7.7387 2.00000
19 -7.1250 2.00000
20 -6.9165 2.00000
21 -6.7358 2.00000
22 -6.5633 2.00000
23 -6.3361 2.00096
24 -6.1960 2.01659
25 -5.9646 1.99518
26 0.0212 0.00000
27 0.2479 0.00000
28 0.6059 0.00000
29 0.6708 0.00000
30 0.8103 0.00000
31 0.9763 0.00000
32 1.1973 0.00000
33 1.2665 0.00000
34 1.4077 0.00000
35 1.5596 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1994 2.00000
2 -24.0156 2.00000
3 -23.6721 2.00000
4 -23.3281 2.00000
5 -14.0958 2.00000
6 -13.4312 2.00000
7 -12.6523 2.00000
8 -11.6057 2.00000
9 -10.5867 2.00000
10 -9.7402 2.00000
11 -9.4533 2.00000
12 -9.2641 2.00000
13 -9.0156 2.00000
14 -8.5944 2.00000
15 -8.4600 2.00000
16 -8.2227 2.00000
17 -7.9230 2.00000
18 -7.7376 2.00000
19 -7.1231 2.00000
20 -6.9166 2.00000
21 -6.7375 2.00000
22 -6.5624 2.00000
23 -6.3313 2.00108
24 -6.1953 2.01679
25 -5.9582 1.97969
26 0.0642 0.00000
27 0.1897 0.00000
28 0.5763 0.00000
29 0.6556 0.00000
30 0.9388 0.00000
31 1.0889 0.00000
32 1.1514 0.00000
33 1.2874 0.00000
34 1.4536 0.00000
35 1.5457 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
13.677 -16.758 -0.042 -0.019 0.003 0.053 0.024 -0.004
-16.758 20.563 0.053 0.025 -0.004 -0.067 -0.031 0.006
-0.042 0.053 -10.244 0.013 -0.037 12.653 -0.018 0.050
-0.019 0.025 0.013 -10.249 0.062 -0.018 12.659 -0.083
0.003 -0.004 -0.037 0.062 -10.342 0.050 -0.083 12.785
0.053 -0.067 12.653 -0.018 0.050 -15.548 0.024 -0.067
0.024 -0.031 -0.018 12.659 -0.083 0.024 -15.557 0.112
-0.004 0.006 0.050 -0.083 12.785 -0.067 0.112 -15.725
total augmentation occupancy for first ion, spin component: 1
3.013 0.574 0.147 0.066 -0.011 0.059 0.027 -0.004
0.574 0.140 0.136 0.062 -0.011 0.027 0.012 -0.002
0.147 0.136 2.267 -0.025 0.074 0.278 -0.018 0.051
0.066 0.062 -0.025 2.291 -0.125 -0.018 0.288 -0.086
-0.011 -0.011 0.074 -0.125 2.463 0.051 -0.086 0.413
0.059 0.027 0.278 -0.018 0.051 0.038 -0.005 0.015
0.027 0.012 -0.018 0.288 -0.086 -0.005 0.042 -0.024
-0.004 -0.002 0.051 -0.086 0.413 0.015 -0.024 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 3.90881 929.52492 -81.14886 -56.80976 -47.99823 -595.07760
Hartree 730.84296 1365.52874 725.14333 -56.70818 -22.67971 -425.12693
E(xc) -204.06652 -203.48631 -204.38392 0.05545 -0.04162 -0.35360
Local -1309.17992 -2850.79447 -1239.52666 120.41054 66.88484 1005.35107
n-local 17.00612 16.38101 15.88824 0.52128 -0.72014 -0.20941
augment 6.90445 6.63775 8.24616 -0.54611 0.29051 0.61173
Kinetic 743.69530 725.50103 765.06950 -6.94772 4.11856 14.75679
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3557579 -3.1742701 -3.1791533 -0.0245084 -0.1457789 -0.0479414
in kB -5.3765192 -5.0857435 -5.0935673 -0.0392668 -0.2335636 -0.0768106
external PRESSURE = -5.1852767 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
-----------------------------------------------------------------------------------------------
-.304E+02 0.177E+03 0.579E+02 0.318E+02 -.194E+03 -.658E+02 -.145E+01 0.172E+02 0.789E+01 -.272E-03 -.477E-03 0.306E-03
-.566E+02 -.394E+02 0.138E+03 0.521E+02 0.346E+02 -.154E+03 0.452E+01 0.477E+01 0.157E+02 0.265E-03 0.202E-03 -.428E-03
0.131E+02 0.498E+02 -.126E+03 0.434E+00 -.507E+02 0.134E+03 -.136E+02 0.914E+00 -.838E+01 -.269E-03 -.285E-03 0.182E-03
0.107E+03 -.161E+03 0.200E+02 -.141E+03 0.169E+03 -.341E+02 0.341E+02 -.733E+01 0.140E+02 -.979E-03 0.745E-03 0.128E-03
0.113E+03 0.133E+03 -.206E+00 -.116E+03 -.135E+03 0.266E-01 0.279E+01 0.219E+01 0.213E+00 -.402E-03 -.342E-03 0.304E-03
-.159E+03 0.648E+02 0.175E+02 0.163E+03 -.657E+02 -.168E+02 -.357E+01 0.936E+00 -.746E+00 0.477E-03 -.351E-03 0.146E-03
0.814E+02 -.254E+02 -.145E+03 -.827E+02 0.267E+02 0.148E+03 0.133E+01 -.144E+01 -.277E+01 -.248E-03 0.754E-03 -.145E-03
-.199E+02 -.145E+03 0.412E+02 0.193E+02 0.148E+03 -.414E+02 0.655E+00 -.313E+01 0.162E+00 -.661E-04 0.719E-03 -.835E-04
0.105E+02 0.432E+02 -.245E+02 -.106E+02 -.458E+02 0.262E+02 0.984E-01 0.267E+01 -.173E+01 -.588E-04 -.828E-04 0.512E-04
0.440E+02 0.128E+02 0.281E+02 -.464E+02 -.126E+02 -.301E+02 0.244E+01 -.202E+00 0.198E+01 -.488E-04 -.413E-04 0.665E-04
-.328E+02 0.285E+02 0.320E+02 0.343E+02 -.302E+02 -.342E+02 -.152E+01 0.174E+01 0.222E+01 0.710E-04 -.932E-04 -.616E-04
-.417E+02 0.319E+00 -.313E+02 0.435E+02 0.264E+00 0.338E+02 -.179E+01 -.595E+00 -.251E+01 0.933E-04 -.123E-04 0.941E-04
0.478E+02 0.277E+01 -.198E+02 -.508E+02 -.321E+01 0.202E+02 0.311E+01 0.462E+00 -.454E+00 -.311E-04 0.397E-04 0.216E-04
-.119E+02 -.114E+02 -.464E+02 0.135E+02 0.120E+02 0.491E+02 -.156E+01 -.542E+00 -.268E+01 -.125E-04 0.594E-04 0.565E-04
0.299E+02 -.232E+02 0.230E+02 -.329E+02 0.239E+02 -.237E+02 0.298E+01 -.695E+00 0.761E+00 -.162E-04 0.851E-04 -.196E-04
-.258E+02 -.269E+02 0.270E+02 0.277E+02 0.283E+02 -.289E+02 -.199E+01 -.140E+01 0.196E+01 0.422E-06 0.830E-04 -.521E-04
-.198E+02 -.286E+02 -.246E+02 0.204E+02 0.296E+02 0.273E+02 -.627E+00 -.985E+00 -.273E+01 -.161E-04 0.980E-04 0.525E-04
-.679E+02 -.618E+02 0.828E+01 0.751E+02 0.657E+02 -.968E+01 -.712E+01 -.394E+01 0.143E+01 -.511E-03 -.135E-03 0.121E-03
-----------------------------------------------------------------------------------------------
-.188E+02 -.106E+02 -.244E+02 -.711E-13 0.284E-13 -.112E-12 0.188E+02 0.106E+02 0.244E+02 -.202E-02 0.964E-03 0.741E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66599 2.47966 4.75552 -0.024050 0.002288 -0.017363
5.54640 4.76157 3.59466 0.021763 -0.033707 -0.000344
3.28463 3.78822 6.65243 -0.045730 -0.002702 -0.010988
2.67752 6.43583 6.26097 -0.024345 0.067737 -0.062909
3.27563 2.50245 5.63105 0.037533 0.058837 0.032571
5.98439 3.33769 4.28483 -0.015568 0.009438 -0.008941
2.59387 5.14552 7.28369 0.010984 -0.126158 0.072439
5.34491 6.39117 3.68106 0.030654 0.009450 -0.006115
3.22845 1.25209 6.43696 -0.001470 0.014697 -0.022187
2.11779 2.59923 4.69649 0.018590 -0.006550 0.009538
6.69219 2.52885 3.25753 -0.018338 0.020754 0.044342
6.83393 3.62397 5.47663 0.013639 -0.013077 -0.014312
1.13635 4.92126 7.49517 0.073314 0.019440 -0.019135
3.33426 5.40886 8.54947 -0.031844 0.023241 0.000068
3.93977 6.72728 3.32117 0.001736 0.021846 -0.017318
6.29511 7.05977 2.74600 -0.016344 -0.002741 0.019098
5.62055 6.88297 5.07592 -0.036378 -0.027150 -0.036270
3.52912 6.87878 6.11102 0.005854 -0.035643 0.037826
-----------------------------------------------------------------------------------
total drift: 0.000906 0.005520 0.013531
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4304878624 eV
energy without entropy= -90.4471317989 energy(sigma->0) = -90.43603584
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.975 0.005 4.215
2 1.233 2.977 0.005 4.215
3 1.235 2.975 0.004 4.215
4 1.245 2.947 0.010 4.202
5 0.671 0.955 0.306 1.932
6 0.671 0.955 0.307 1.933
7 0.674 0.960 0.301 1.934
8 0.686 0.977 0.205 1.869
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 146.589
User time (sec): 145.297
System time (sec): 1.292
Elapsed time (sec): 146.720
Maximum memory used (kb): 882504.
Average memory used (kb): N/A
Minor page faults: 195521
Major page faults: 0
Voluntary context switches: 2226