./iterations/neb0_image01_iter144_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 03:12:05
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 0.466 0.249 0.476- 5 1.64 6 1.64
2 0.555 0.476 0.357- 6 1.64 8 1.65
3 0.328 0.379 0.667- 5 1.64 7 1.65
4 0.268 0.644 0.627- 18 0.97 7 1.66
5 0.327 0.251 0.564- 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 0.258 0.514 0.730- 14 1.49 13 1.49 3 1.65 4 1.66
8 0.536 0.639 0.367- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.324 0.125 0.644- 5 1.49
10 0.211 0.260 0.471- 5 1.49
11 0.669 0.253 0.326- 6 1.49
12 0.684 0.364 0.547- 6 1.49
13 0.112 0.492 0.750- 7 1.49
14 0.332 0.540 0.856- 7 1.49
15 0.395 0.673 0.329- 8 1.49
16 0.632 0.706 0.275- 8 1.49
17 0.561 0.688 0.507- 8 1.50
18 0.354 0.685 0.610- 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)
0.465961360 0.249253440 0.476088150
0.555075050 0.476034030 0.357449160
0.327534190 0.378642200 0.667013290
0.267623260 0.643629790 0.627174810
0.327477460 0.250732460 0.564311770
0.598087100 0.334405370 0.427951570
0.258088060 0.514117290 0.729828570
0.535773940 0.639411900 0.366808970
0.323874770 0.124659360 0.643909810
0.211262890 0.260032430 0.470753590
0.668655060 0.252779540 0.325910260
0.683535700 0.364113620 0.546609140
0.112159060 0.492278000 0.750052210
0.332018700 0.540389430 0.856162640
0.395466690 0.672558740 0.329288750
0.632339660 0.706469370 0.275069360
0.561105570 0.687998910 0.506872920
0.354047510 0.685012030 0.609802990
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)
0.46596136 0.24925344 0.47608815
0.55507505 0.47603403 0.35744916
0.32753419 0.37864220 0.66701329
0.26762326 0.64362979 0.62717481
0.32747746 0.25073246 0.56431177
0.59808710 0.33440537 0.42795157
0.25808806 0.51411729 0.72982857
0.53577394 0.63941190 0.36680897
0.32387477 0.12465936 0.64390981
0.21126289 0.26003243 0.47075359
0.66865506 0.25277954 0.32591026
0.68353570 0.36411362 0.54660914
0.11215906 0.49227800 0.75005221
0.33201870 0.54038943 0.85616264
0.39546669 0.67255874 0.32928875
0.63233966 0.70646937 0.27506936
0.56110557 0.68799891 0.50687292
0.35404751 0.68501203 0.60980299
position of ions in cartesian coordinates (Angst):
4.65961360 2.49253440 4.76088150
5.55075050 4.76034030 3.57449160
3.27534190 3.78642200 6.67013290
2.67623260 6.43629790 6.27174810
3.27477460 2.50732460 5.64311770
5.98087100 3.34405370 4.27951570
2.58088060 5.14117290 7.29828570
5.35773940 6.39411900 3.66808970
3.23874770 1.24659360 6.43909810
2.11262890 2.60032430 4.70753590
6.68655060 2.52779540 3.25910260
6.83535700 3.64113620 5.46609140
1.12159060 4.92278000 7.50052210
3.32018700 5.40389430 8.56162640
3.95466690 6.72558740 3.29288750
6.32339660 7.06469370 2.75069360
5.61105570 6.87998910 5.06872920
3.54047510 6.85012030 6.09802990
--------------------------------------------------------------------------------------------------------
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 1340
Maximum index for augmentation-charges 4070 (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) : 0.3654332E+03 (-0.1429486E+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 = 846.36976843
-Hartree energ DENC = -2641.66757936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81993403
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00099838
eigenvalues EBANDS = -271.81269433
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.43324839 eV
energy without entropy = 365.43424677 energy(sigma->0) = 365.43358118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 836
total energy-change (2. order) :-0.3622233E+03 (-0.3493262E+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 = 846.36976843
-Hartree energ DENC = -2641.66757936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81993403
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00322974
eigenvalues EBANDS = -634.04022764
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.20994320 eV
energy without entropy = 3.20671346 energy(sigma->0) = 3.20886662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.9887383E+02 (-0.9852577E+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 = 846.36976843
-Hartree energ DENC = -2641.66757936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81993403
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02038435
eigenvalues EBANDS = -732.93121028
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.66388483 eV
energy without entropy = -95.68426918 energy(sigma->0) = -95.67067961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4523811E+01 (-0.4512787E+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 = 846.36976843
-Hartree energ DENC = -2641.66757936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81993403
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02739271
eigenvalues EBANDS = -737.46202980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18769599 eV
energy without entropy = -100.21508870 energy(sigma->0) = -100.19682689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8966199E-01 (-0.8961637E-01)
number of electron 49.9999899 magnetization
augmentation part 2.6716398 magnetization
Broyden mixing:
rms(total) = 0.22168E+01 rms(broyden)= 0.22158E+01
rms(prec ) = 0.27269E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.36976843
-Hartree energ DENC = -2641.66757936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81993403
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02691921
eigenvalues EBANDS = -737.55121829
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27735798 eV
energy without entropy = -100.30427719 energy(sigma->0) = -100.28633105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) : 0.8607265E+01 (-0.3111276E+01)
number of electron 49.9999913 magnetization
augmentation part 2.1066840 magnetization
Broyden mixing:
rms(total) = 0.11621E+01 rms(broyden)= 0.11617E+01
rms(prec ) = 0.12941E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1654
1.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.36976843
-Hartree energ DENC = -2744.49701612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.57961715
PAW double counting = 3098.30245374 -3036.71096323
entropy T*S EENTRO = 0.02191903
eigenvalues EBANDS = -631.37102340
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67009320 eV
energy without entropy = -91.69201223 energy(sigma->0) = -91.67739954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7937577E+00 (-0.1825454E+00)
number of electron 49.9999915 magnetization
augmentation part 2.0210176 magnetization
Broyden mixing:
rms(total) = 0.48373E+00 rms(broyden)= 0.48366E+00
rms(prec ) = 0.58892E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2639
1.1409 1.3870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.36976843
-Hartree energ DENC = -2770.32786488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.64675594
PAW double counting = 4704.19079336 -4642.70428606
entropy T*S EENTRO = 0.01972667
eigenvalues EBANDS = -606.70638011
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87633545 eV
energy without entropy = -90.89606212 energy(sigma->0) = -90.88291101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3757415E+00 (-0.5520713E-01)
number of electron 49.9999914 magnetization
augmentation part 2.0440635 magnetization
Broyden mixing:
rms(total) = 0.16676E+00 rms(broyden)= 0.16674E+00
rms(prec ) = 0.22617E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4689
2.2043 1.1012 1.1012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.36976843
-Hartree energ DENC = -2785.20040907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.88495670
PAW double counting = 5418.70121509 -5357.21556464
entropy T*S EENTRO = 0.01797497
eigenvalues EBANDS = -592.69368660
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50059393 eV
energy without entropy = -90.51856890 energy(sigma->0) = -90.50658558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8243985E-01 (-0.1340596E-01)
number of electron 49.9999914 magnetization
augmentation part 2.0471740 magnetization
Broyden mixing:
rms(total) = 0.42208E-01 rms(broyden)= 0.42185E-01
rms(prec ) = 0.83399E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5320
2.3875 1.1071 1.1071 1.5264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.36976843
-Hartree energ DENC = -2801.02567019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90955316
PAW double counting = 5722.86131482 -5661.43124244
entropy T*S EENTRO = 0.01721380
eigenvalues EBANDS = -577.75424286
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41815407 eV
energy without entropy = -90.43536788 energy(sigma->0) = -90.42389201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4777924E-02 (-0.4685143E-02)
number of electron 49.9999915 magnetization
augmentation part 2.0361383 magnetization
Broyden mixing:
rms(total) = 0.31966E-01 rms(broyden)= 0.31952E-01
rms(prec ) = 0.53471E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5509
2.2911 2.2911 0.9213 1.1253 1.1253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.36976843
-Hartree energ DENC = -2809.75328129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28065295
PAW double counting = 5758.40831355 -5696.99309621
entropy T*S EENTRO = 0.01669101
eigenvalues EBANDS = -569.37757579
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41337615 eV
energy without entropy = -90.43006716 energy(sigma->0) = -90.41893982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4009191E-02 (-0.7388157E-03)
number of electron 49.9999914 magnetization
augmentation part 2.0392515 magnetization
Broyden mixing:
rms(total) = 0.12495E-01 rms(broyden)= 0.12493E-01
rms(prec ) = 0.30765E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5524
2.6680 1.9411 1.0090 1.2340 1.2312 1.2312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.36976843
-Hartree energ DENC = -2810.45608426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21493994
PAW double counting = 5702.35816911 -5640.90857639
entropy T*S EENTRO = 0.01648975
eigenvalues EBANDS = -568.64724312
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41738534 eV
energy without entropy = -90.43387509 energy(sigma->0) = -90.42288193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3497926E-02 (-0.6717834E-03)
number of electron 49.9999914 magnetization
augmentation part 2.0433793 magnetization
Broyden mixing:
rms(total) = 0.13183E-01 rms(broyden)= 0.13174E-01
rms(prec ) = 0.22977E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5093
2.6572 2.5481 0.9508 1.1200 1.1200 1.0843 1.0843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.36976843
-Hartree energ DENC = -2812.88575976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28999254
PAW double counting = 5703.46733167 -5642.00634331
entropy T*S EENTRO = 0.01621169
eigenvalues EBANDS = -566.30723573
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42088327 eV
energy without entropy = -90.43709496 energy(sigma->0) = -90.42628717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.2418060E-02 (-0.1566565E-03)
number of electron 49.9999914 magnetization
augmentation part 2.0415736 magnetization
Broyden mixing:
rms(total) = 0.74360E-02 rms(broyden)= 0.74345E-02
rms(prec ) = 0.14465E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6339
3.2520 2.5662 1.9528 0.9258 1.0879 1.0879 1.0993 1.0993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.36976843
-Hartree energ DENC = -2813.80092194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28490527
PAW double counting = 5688.19383454 -5626.73189859
entropy T*S EENTRO = 0.01617125
eigenvalues EBANDS = -565.39031148
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42330133 eV
energy without entropy = -90.43947257 energy(sigma->0) = -90.42869174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3115804E-02 (-0.1451663E-03)
number of electron 49.9999914 magnetization
augmentation part 2.0401332 magnetization
Broyden mixing:
rms(total) = 0.65653E-02 rms(broyden)= 0.65618E-02
rms(prec ) = 0.98393E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7075
4.3577 2.4214 2.4214 1.1473 1.1473 1.0658 0.8849 0.9608 0.9608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.36976843
-Hartree energ DENC = -2815.20695755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31816818
PAW double counting = 5696.69981581 -5635.23814708
entropy T*S EENTRO = 0.01603893
eigenvalues EBANDS = -564.02025505
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42641713 eV
energy without entropy = -90.44245606 energy(sigma->0) = -90.43176344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1732907E-02 (-0.3325449E-04)
number of electron 49.9999914 magnetization
augmentation part 2.0391660 magnetization
Broyden mixing:
rms(total) = 0.53463E-02 rms(broyden)= 0.53453E-02
rms(prec ) = 0.76037E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7341
4.9115 2.5635 2.4593 1.0698 1.0698 1.2313 1.0748 1.0748 0.9433 0.9433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.36976843
-Hartree energ DENC = -2815.73283872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33318067
PAW double counting = 5700.93715103 -5639.47791287
entropy T*S EENTRO = 0.01596309
eigenvalues EBANDS = -563.50861287
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42815004 eV
energy without entropy = -90.44411313 energy(sigma->0) = -90.43347107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1348508E-02 (-0.1004767E-03)
number of electron 49.9999914 magnetization
augmentation part 2.0413773 magnetization
Broyden mixing:
rms(total) = 0.36708E-02 rms(broyden)= 0.36649E-02
rms(prec ) = 0.51526E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8507
5.9506 2.9108 2.5806 1.7941 1.0198 1.0198 1.1198 1.1198 0.9911 0.9911
0.8603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.36976843
-Hartree energ DENC = -2815.64386120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31797069
PAW double counting = 5694.82209634 -5633.35822393
entropy T*S EENTRO = 0.01596139
eigenvalues EBANDS = -563.58836145
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42949855 eV
energy without entropy = -90.44545994 energy(sigma->0) = -90.43481901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.8042851E-03 (-0.1397996E-04)
number of electron 49.9999914 magnetization
augmentation part 2.0413692 magnetization
Broyden mixing:
rms(total) = 0.31511E-02 rms(broyden)= 0.31509E-02
rms(prec ) = 0.39436E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8692
6.4581 3.0573 2.3303 2.3303 1.0282 1.0282 1.1339 1.1339 1.0272 1.0272
0.9950 0.8805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.36976843
-Hartree energ DENC = -2815.69438925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31603592
PAW double counting = 5695.74367256 -5634.28043003
entropy T*S EENTRO = 0.01597377
eigenvalues EBANDS = -563.53608543
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43030283 eV
energy without entropy = -90.44627660 energy(sigma->0) = -90.43562742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3033946E-03 (-0.8764951E-05)
number of electron 49.9999914 magnetization
augmentation part 2.0412338 magnetization
Broyden mixing:
rms(total) = 0.15540E-02 rms(broyden)= 0.15532E-02
rms(prec ) = 0.19995E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9430
6.9454 3.5216 2.4506 2.4506 1.7189 1.0576 1.0576 1.1384 1.1384 1.0085
1.0085 0.8810 0.8810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.36976843
-Hartree energ DENC = -2815.64490154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31196384
PAW double counting = 5696.21419213 -5634.75029756
entropy T*S EENTRO = 0.01595574
eigenvalues EBANDS = -563.58243847
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43060623 eV
energy without entropy = -90.44656197 energy(sigma->0) = -90.43592481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.1746132E-03 (-0.7259065E-05)
number of electron 49.9999914 magnetization
augmentation part 2.0405408 magnetization
Broyden mixing:
rms(total) = 0.87242E-03 rms(broyden)= 0.87093E-03
rms(prec ) = 0.10894E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9285
7.2288 4.0279 2.6473 2.1893 1.7518 1.0437 1.0437 1.1170 1.1170 1.1015
1.1015 0.9805 0.8244 0.8244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.36976843
-Hartree energ DENC = -2815.70627045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31638620
PAW double counting = 5699.71663285 -5638.25381715
entropy T*S EENTRO = 0.01594226
eigenvalues EBANDS = -563.52457419
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43078084 eV
energy without entropy = -90.44672310 energy(sigma->0) = -90.43609493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2589276E-04 (-0.6134873E-06)
number of electron 49.9999914 magnetization
augmentation part 2.0405492 magnetization
Broyden mixing:
rms(total) = 0.88230E-03 rms(broyden)= 0.88220E-03
rms(prec ) = 0.10722E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9252
7.4474 4.0531 2.6232 2.1284 2.1284 1.0833 1.0833 1.1684 1.1684 1.2059
1.2059 0.9924 0.8900 0.8496 0.8496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.36976843
-Hartree energ DENC = -2815.70136606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31613567
PAW double counting = 5699.32906767 -5637.86630624
entropy T*S EENTRO = 0.01595262
eigenvalues EBANDS = -563.52921003
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43080673 eV
energy without entropy = -90.44675935 energy(sigma->0) = -90.43612427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.3921451E-04 (-0.7210845E-06)
number of electron 49.9999914 magnetization
augmentation part 2.0405796 magnetization
Broyden mixing:
rms(total) = 0.63282E-03 rms(broyden)= 0.63274E-03
rms(prec ) = 0.80380E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9288
7.5641 4.3392 2.7201 2.7201 2.1276 1.0749 1.0749 1.0755 1.0755 1.3252
1.1357 1.1357 0.8964 0.8964 0.9057 0.7934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.36976843
-Hartree energ DENC = -2815.69636472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31621260
PAW double counting = 5698.20331829 -5636.74065575
entropy T*S EENTRO = 0.01596220
eigenvalues EBANDS = -563.53423819
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43084595 eV
energy without entropy = -90.44680814 energy(sigma->0) = -90.43616668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1108933E-04 (-0.4825177E-06)
number of electron 49.9999914 magnetization
augmentation part 2.0406576 magnetization
Broyden mixing:
rms(total) = 0.25928E-03 rms(broyden)= 0.25909E-03
rms(prec ) = 0.32735E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9271
7.6440 4.6585 2.8367 2.6691 2.1053 1.6577 1.1660 1.1660 1.0710 1.0710
1.1284 1.1284 0.9586 0.9586 0.8901 0.8901 0.7605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.36976843
-Hartree energ DENC = -2815.68182592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31541416
PAW double counting = 5697.71709984 -5636.25422028
entropy T*S EENTRO = 0.01595522
eigenvalues EBANDS = -563.54819968
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43085704 eV
energy without entropy = -90.44681226 energy(sigma->0) = -90.43617544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2673411E-05 (-0.3939727E-06)
number of electron 49.9999914 magnetization
augmentation part 2.0406576 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.36976843
-Hartree energ DENC = -2815.67646757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31502472
PAW double counting = 5697.66407356 -5636.20107190
entropy T*S EENTRO = 0.01594902
eigenvalues EBANDS = -563.55328717
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43085971 eV
energy without entropy = -90.44680873 energy(sigma->0) = -90.43617605
--------------------------------------------------------------------------------------------------------
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 -79.6699 2 -79.7379 3 -79.6670 4 -79.5910 5 -93.1191
6 -93.1232 7 -92.9817 8 -92.9132 9 -39.6262 10 -39.6175
11 -39.6654 12 -39.6344 13 -39.6409 14 -39.5742 15 -39.8014
16 -39.8450 17 -39.9517 18 -43.8558
E-fermi : -5.7935 XC(G=0): -2.6584 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1841 2.00000
2 -23.9879 2.00000
3 -23.6715 2.00000
4 -23.3350 2.00000
5 -14.0968 2.00000
6 -13.4285 2.00000
7 -12.6333 2.00000
8 -11.5993 2.00000
9 -10.5998 2.00000
10 -9.7265 2.00000
11 -9.4509 2.00000
12 -9.2568 2.00000
13 -9.0252 2.00000
14 -8.5960 2.00000
15 -8.4605 2.00000
16 -8.2182 2.00000
17 -7.9200 2.00000
18 -7.7464 2.00000
19 -7.1247 2.00000
20 -6.9099 2.00000
21 -6.7365 2.00000
22 -6.5713 2.00000
23 -6.3223 2.00119
24 -6.2081 2.01253
25 -5.9562 1.98694
26 -0.0231 0.00000
27 0.0351 0.00000
28 0.5325 0.00000
29 0.6443 0.00000
30 0.7192 0.00000
31 1.0861 0.00000
32 1.3663 0.00000
33 1.4876 0.00000
34 1.6221 0.00000
35 1.6440 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1845 2.00000
2 -23.9884 2.00000
3 -23.6719 2.00000
4 -23.3355 2.00000
5 -14.0970 2.00000
6 -13.4287 2.00000
7 -12.6338 2.00000
8 -11.5997 2.00000
9 -10.5994 2.00000
10 -9.7262 2.00000
11 -9.4534 2.00000
12 -9.2573 2.00000
13 -9.0250 2.00000
14 -8.5964 2.00000
15 -8.4604 2.00000
16 -8.2180 2.00000
17 -7.9211 2.00000
18 -7.7470 2.00000
19 -7.1270 2.00000
20 -6.9117 2.00000
21 -6.7372 2.00000
22 -6.5722 2.00000
23 -6.3246 2.00112
24 -6.2030 2.01366
25 -5.9611 1.99826
26 0.0007 0.00000
27 0.1459 0.00000
28 0.5740 0.00000
29 0.6635 0.00000
30 0.7611 0.00000
31 0.9167 0.00000
32 1.2403 0.00000
33 1.4235 0.00000
34 1.6166 0.00000
35 1.6844 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1846 2.00000
2 -23.9884 2.00000
3 -23.6719 2.00000
4 -23.3355 2.00000
5 -14.0967 2.00000
6 -13.4285 2.00000
7 -12.6349 2.00000
8 -11.6000 2.00000
9 -10.5977 2.00000
10 -9.7271 2.00000
11 -9.4515 2.00000
12 -9.2579 2.00000
13 -9.0249 2.00000
14 -8.5951 2.00000
15 -8.4640 2.00000
16 -8.2202 2.00000
17 -7.9239 2.00000
18 -7.7464 2.00000
19 -7.1237 2.00000
20 -6.9117 2.00000
21 -6.7409 2.00000
22 -6.5707 2.00000
23 -6.3185 2.00130
24 -6.2087 2.01240
25 -5.9512 1.97428
26 -0.0026 0.00000
27 0.0511 0.00000
28 0.4931 0.00000
29 0.6615 0.00000
30 0.9496 0.00000
31 0.9699 0.00000
32 1.0786 0.00000
33 1.4185 0.00000
34 1.5531 0.00000
35 1.6904 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1847 2.00000
2 -23.9884 2.00000
3 -23.6719 2.00000
4 -23.3354 2.00000
5 -14.0971 2.00000
6 -13.4285 2.00000
7 -12.6338 2.00000
8 -11.6001 2.00000
9 -10.5997 2.00000
10 -9.7271 2.00000
11 -9.4522 2.00000
12 -9.2583 2.00000
13 -9.0238 2.00000
14 -8.5949 2.00000
15 -8.4610 2.00000
16 -8.2198 2.00000
17 -7.9212 2.00000
18 -7.7469 2.00000
19 -7.1258 2.00000
20 -6.9088 2.00000
21 -6.7376 2.00000
22 -6.5712 2.00000
23 -6.3242 2.00113
24 -6.2101 2.01211
25 -5.9570 1.98888
26 -0.0021 0.00000
27 0.1604 0.00000
28 0.4628 0.00000
29 0.6823 0.00000
30 0.7730 0.00000
31 0.9922 0.00000
32 1.1821 0.00000
33 1.4013 0.00000
34 1.5656 0.00000
35 1.6575 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1846 2.00000
2 -23.9884 2.00000
3 -23.6720 2.00000
4 -23.3354 2.00000
5 -14.0966 2.00000
6 -13.4285 2.00000
7 -12.6350 2.00000
8 -11.5997 2.00000
9 -10.5970 2.00000
10 -9.7264 2.00000
11 -9.4536 2.00000
12 -9.2580 2.00000
13 -9.0243 2.00000
14 -8.5949 2.00000
15 -8.4637 2.00000
16 -8.2195 2.00000
17 -7.9243 2.00000
18 -7.7464 2.00000
19 -7.1256 2.00000
20 -6.9124 2.00000
21 -6.7405 2.00000
22 -6.5709 2.00000
23 -6.3201 2.00125
24 -6.2028 2.01371
25 -5.9553 1.98470
26 0.0177 0.00000
27 0.1254 0.00000
28 0.5853 0.00000
29 0.7097 0.00000
30 0.8397 0.00000
31 1.0202 0.00000
32 1.1953 0.00000
33 1.2594 0.00000
34 1.4766 0.00000
35 1.5366 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1846 2.00000
2 -23.9883 2.00000
3 -23.6719 2.00000
4 -23.3355 2.00000
5 -14.0968 2.00000
6 -13.4282 2.00000
7 -12.6351 2.00000
8 -11.6001 2.00000
9 -10.5973 2.00000
10 -9.7273 2.00000
11 -9.4523 2.00000
12 -9.2591 2.00000
13 -9.0232 2.00000
14 -8.5935 2.00000
15 -8.4642 2.00000
16 -8.2213 2.00000
17 -7.9244 2.00000
18 -7.7465 2.00000
19 -7.1242 2.00000
20 -6.9096 2.00000
21 -6.7411 2.00000
22 -6.5699 2.00000
23 -6.3197 2.00126
24 -6.2098 2.01216
25 -5.9509 1.97345
26 0.0355 0.00000
27 0.1246 0.00000
28 0.5042 0.00000
29 0.6930 0.00000
30 0.8224 0.00000
31 1.0116 0.00000
32 1.1134 0.00000
33 1.2901 0.00000
34 1.4559 0.00000
35 1.7312 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1844 2.00000
2 -23.9884 2.00000
3 -23.6718 2.00000
4 -23.3356 2.00000
5 -14.0971 2.00000
6 -13.4285 2.00000
7 -12.6340 2.00000
8 -11.5998 2.00000
9 -10.5990 2.00000
10 -9.7263 2.00000
11 -9.4541 2.00000
12 -9.2585 2.00000
13 -9.0232 2.00000
14 -8.5947 2.00000
15 -8.4607 2.00000
16 -8.2190 2.00000
17 -7.9217 2.00000
18 -7.7470 2.00000
19 -7.1276 2.00000
20 -6.9097 2.00000
21 -6.7373 2.00000
22 -6.5715 2.00000
23 -6.3259 2.00109
24 -6.2041 2.01341
25 -5.9608 1.99771
26 0.0122 0.00000
27 0.2448 0.00000
28 0.6088 0.00000
29 0.6674 0.00000
30 0.8039 0.00000
31 0.9747 0.00000
32 1.1905 0.00000
33 1.2612 0.00000
34 1.3999 0.00000
35 1.5519 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1842 2.00000
2 -23.9880 2.00000
3 -23.6715 2.00000
4 -23.3351 2.00000
5 -14.0966 2.00000
6 -13.4281 2.00000
7 -12.6349 2.00000
8 -11.5995 2.00000
9 -10.5964 2.00000
10 -9.7263 2.00000
11 -9.4540 2.00000
12 -9.2588 2.00000
13 -9.0221 2.00000
14 -8.5928 2.00000
15 -8.4635 2.00000
16 -8.2201 2.00000
17 -7.9245 2.00000
18 -7.7460 2.00000
19 -7.1255 2.00000
20 -6.9098 2.00000
21 -6.7404 2.00000
22 -6.5698 2.00000
23 -6.3207 2.00123
24 -6.2034 2.01358
25 -5.9545 1.98263
26 0.0526 0.00000
27 0.1912 0.00000
28 0.5784 0.00000
29 0.6545 0.00000
30 0.9365 0.00000
31 1.0848 0.00000
32 1.1452 0.00000
33 1.2812 0.00000
34 1.4335 0.00000
35 1.5416 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 -0.041 -0.019 0.003 0.052 0.024 -0.004
-16.758 20.563 0.053 0.025 -0.004 -0.066 -0.031 0.006
-0.041 0.053 -10.243 0.014 -0.037 12.652 -0.018 0.050
-0.019 0.025 0.014 -10.249 0.063 -0.018 12.660 -0.084
0.003 -0.004 -0.037 0.063 -10.342 0.050 -0.084 12.784
0.052 -0.066 12.652 -0.018 0.050 -15.547 0.024 -0.067
0.024 -0.031 -0.018 12.660 -0.084 0.024 -15.558 0.114
-0.004 0.006 0.050 -0.084 12.784 -0.067 0.114 -15.724
total augmentation occupancy for first ion, spin component: 1
3.012 0.574 0.143 0.067 -0.012 0.058 0.027 -0.005
0.574 0.140 0.134 0.063 -0.011 0.026 0.012 -0.002
0.143 0.134 2.265 -0.026 0.074 0.278 -0.018 0.051
0.067 0.063 -0.026 2.292 -0.126 -0.018 0.289 -0.087
-0.012 -0.011 0.074 -0.126 2.462 0.051 -0.087 0.412
0.058 0.026 0.278 -0.018 0.051 0.038 -0.005 0.015
0.027 0.012 -0.018 0.289 -0.087 -0.005 0.042 -0.024
-0.005 -0.002 0.051 -0.087 0.412 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 2.19312 914.20719 -70.03256 -56.16597 -50.05105 -598.30280
Hartree 728.08108 1355.28725 732.31983 -55.47885 -24.28273 -425.11102
E(xc) -204.02470 -203.46353 -204.33977 0.05157 -0.05409 -0.36608
Local -1304.30549 -2826.22039 -1257.27759 118.00840 70.44982 1007.72228
n-local 17.08649 16.31932 15.91953 0.54316 -0.56825 -0.26042
augment 6.86950 6.68234 8.20648 -0.51852 0.29183 0.66217
Kinetic 743.03843 726.27593 764.44971 -6.66624 4.29907 15.64530
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5285137 -3.3788260 -3.2213210 -0.2264540 0.0846022 -0.0105675
in kB -5.6533047 -5.4134784 -5.1611275 -0.3628195 0.1355478 -0.0169309
external PRESSURE = -5.4093036 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
-----------------------------------------------------------------------------------------------
-.301E+02 0.175E+03 0.574E+02 0.315E+02 -.192E+03 -.653E+02 -.135E+01 0.170E+02 0.790E+01 -.254E-03 -.246E-03 0.433E-03
-.556E+02 -.390E+02 0.139E+03 0.510E+02 0.343E+02 -.156E+03 0.461E+01 0.478E+01 0.162E+02 0.183E-03 0.127E-03 -.283E-03
0.127E+02 0.504E+02 -.126E+03 0.769E+00 -.514E+02 0.134E+03 -.135E+02 0.952E+00 -.856E+01 -.126E-03 -.240E-03 0.154E-03
0.106E+03 -.162E+03 0.188E+02 -.140E+03 0.171E+03 -.318E+02 0.342E+02 -.846E+01 0.130E+02 -.694E-03 0.648E-03 0.136E-03
0.113E+03 0.133E+03 -.450E+00 -.115E+03 -.135E+03 0.186E+00 0.268E+01 0.214E+01 0.238E+00 -.315E-03 -.147E-03 0.418E-03
-.158E+03 0.656E+02 0.165E+02 0.162E+03 -.664E+02 -.159E+02 -.369E+01 0.746E+00 -.567E+00 0.502E-03 -.662E-03 0.357E-03
0.827E+02 -.265E+02 -.144E+03 -.838E+02 0.277E+02 0.147E+03 0.121E+01 -.115E+01 -.292E+01 -.116E-03 0.492E-03 -.142E-03
-.204E+02 -.144E+03 0.405E+02 0.197E+02 0.147E+03 -.406E+02 0.715E+00 -.320E+01 0.125E+00 -.119E-03 0.107E-02 -.212E-04
0.101E+02 0.433E+02 -.242E+02 -.102E+02 -.459E+02 0.258E+02 0.732E-01 0.267E+01 -.169E+01 -.493E-04 -.664E-04 0.550E-04
0.439E+02 0.128E+02 0.280E+02 -.463E+02 -.127E+02 -.299E+02 0.242E+01 -.190E+00 0.197E+01 -.375E-04 -.306E-04 0.748E-04
-.328E+02 0.288E+02 0.318E+02 0.343E+02 -.306E+02 -.340E+02 -.152E+01 0.176E+01 0.222E+01 0.634E-04 -.932E-04 -.475E-04
-.417E+02 0.668E-01 -.312E+02 0.435E+02 0.528E+00 0.337E+02 -.180E+01 -.617E+00 -.250E+01 0.708E-04 -.196E-04 0.923E-04
0.478E+02 0.262E+01 -.194E+02 -.509E+02 -.305E+01 0.199E+02 0.312E+01 0.450E+00 -.433E+00 -.199E-04 0.317E-04 0.229E-04
-.118E+02 -.115E+02 -.464E+02 0.134E+02 0.120E+02 0.491E+02 -.158E+01 -.547E+00 -.269E+01 -.100E-04 0.488E-04 0.333E-04
0.299E+02 -.231E+02 0.229E+02 -.329E+02 0.239E+02 -.238E+02 0.298E+01 -.679E+00 0.791E+00 0.131E-07 0.878E-04 -.356E-05
-.261E+02 -.269E+02 0.265E+02 0.281E+02 0.283E+02 -.284E+02 -.203E+01 -.141E+01 0.193E+01 -.959E-05 0.873E-04 -.428E-04
-.193E+02 -.286E+02 -.247E+02 0.199E+02 0.295E+02 0.274E+02 -.583E+00 -.978E+00 -.274E+01 -.306E-04 0.925E-04 0.413E-04
-.687E+02 -.591E+02 0.103E+02 0.757E+02 0.627E+02 -.119E+02 -.714E+01 -.366E+01 0.162E+01 -.408E-03 -.893E-04 0.116E-03
-----------------------------------------------------------------------------------------------
-.188E+02 -.955E+01 -.239E+02 0.426E-13 0.000E+00 -.835E-13 0.188E+02 0.956E+01 0.239E+02 -.137E-02 0.109E-02 0.139E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65961 2.49253 4.76088 0.068768 0.056340 -0.042758
5.55075 4.76034 3.57449 0.001593 0.118970 -0.007081
3.27534 3.78642 6.67013 -0.029663 -0.026374 -0.001839
2.67623 6.43630 6.27175 0.025722 -0.036131 0.015923
3.27477 2.50732 5.64312 -0.040673 -0.056203 -0.026524
5.98087 3.34405 4.27952 -0.027275 -0.059510 0.051333
2.58088 5.14117 7.29829 0.047134 0.078027 -0.081534
5.35774 6.39412 3.66809 -0.015047 -0.083236 -0.022261
3.23875 1.24659 6.43910 -0.006886 0.070815 -0.034194
2.11263 2.60032 4.70754 0.058527 -0.003864 0.055773
6.68655 2.52780 3.25910 -0.012617 -0.011394 0.029821
6.83536 3.64114 5.46609 -0.002289 -0.022761 -0.012993
1.12159 4.92278 7.50052 0.069899 0.022530 -0.014311
3.32019 5.40389 8.56163 -0.030578 0.027437 0.050544
3.95467 6.72559 3.29289 0.022772 0.043642 -0.020888
6.32340 7.06469 2.75069 -0.022689 -0.005672 0.017531
5.61106 6.87999 5.06873 -0.024632 -0.034131 -0.028035
3.54048 6.85012 6.09803 -0.082066 -0.078488 0.071490
-----------------------------------------------------------------------------------
total drift: 0.010567 0.006000 0.022316
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4308597100 eV
energy without entropy= -90.4468087319 energy(sigma->0) = -90.43617605
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.974 0.005 4.215
2 1.233 2.976 0.005 4.214
3 1.235 2.977 0.005 4.216
4 1.245 2.943 0.010 4.198
5 0.670 0.955 0.307 1.932
6 0.671 0.956 0.308 1.934
7 0.674 0.958 0.299 1.930
8 0.686 0.976 0.203 1.865
9 0.152 0.001 0.000 0.152
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 0.152
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.152 0.006 0.000 0.159
--------------------------------------------------
tot 9.16 15.73 1.14 26.03
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): 162.160
User time (sec): 160.932
System time (sec): 1.228
Elapsed time (sec): 162.461
Maximum memory used (kb): 891412.
Average memory used (kb): N/A
Minor page faults: 174426
Major page faults: 0
Voluntary context switches: 4679