./iterations/neb0_image04_iter119_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 02:01:51
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 0.237 0.490- 5 1.64 6 1.65
2 0.523 0.488 0.405- 6 1.64 8 1.65
3 0.318 0.355 0.681- 7 1.63 5 1.64
4 0.340 0.603 0.577- 18 0.98 7 1.66
5 0.327 0.228 0.576- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.585 0.341 0.441- 11 1.49 12 1.50 2 1.64 1 1.65
7 0.278 0.512 0.701- 14 1.48 13 1.49 3 1.63 4 1.66
8 0.532 0.653 0.401- 16 1.49 15 1.50 17 1.50 2 1.65
9 0.331 0.102 0.654- 5 1.48
10 0.210 0.231 0.485- 5 1.49
11 0.644 0.281 0.319- 6 1.49
12 0.686 0.354 0.551- 6 1.50
13 0.130 0.529 0.697- 7 1.49
14 0.341 0.558 0.826- 7 1.48
15 0.407 0.736 0.396- 8 1.50
16 0.594 0.684 0.269- 8 1.49
17 0.612 0.703 0.517- 8 1.50
18 0.286 0.676 0.542- 4 0.98
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)
0.466369910 0.237359760 0.490380800
0.523158360 0.488188600 0.405306070
0.317856620 0.354879090 0.680530800
0.339502290 0.602576170 0.576597230
0.327318720 0.228149120 0.576442600
0.584835230 0.341083820 0.441391880
0.277727630 0.511858300 0.701158500
0.531583780 0.653172780 0.401091990
0.330967660 0.102283160 0.654495220
0.210054390 0.230854140 0.485214140
0.644187710 0.280535440 0.318774580
0.685727150 0.353640970 0.551494890
0.130197480 0.529385250 0.696765310
0.341196810 0.558374540 0.826462390
0.407323430 0.736385520 0.396384860
0.594225880 0.684434860 0.269133450
0.612048870 0.702902630 0.517426060
0.285804150 0.676453770 0.542007250
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)
0.46636991 0.23735976 0.49038080
0.52315836 0.48818860 0.40530607
0.31785662 0.35487909 0.68053080
0.33950229 0.60257617 0.57659723
0.32731872 0.22814912 0.57644260
0.58483523 0.34108382 0.44139188
0.27772763 0.51185830 0.70115850
0.53158378 0.65317278 0.40109199
0.33096766 0.10228316 0.65449522
0.21005439 0.23085414 0.48521414
0.64418771 0.28053544 0.31877458
0.68572715 0.35364097 0.55149489
0.13019748 0.52938525 0.69676531
0.34119681 0.55837454 0.82646239
0.40732343 0.73638552 0.39638486
0.59422588 0.68443486 0.26913345
0.61204887 0.70290263 0.51742606
0.28580415 0.67645377 0.54200725
position of ions in cartesian coordinates (Angst):
4.66369910 2.37359760 4.90380800
5.23158360 4.88188600 4.05306070
3.17856620 3.54879090 6.80530800
3.39502290 6.02576170 5.76597230
3.27318720 2.28149120 5.76442600
5.84835230 3.41083820 4.41391880
2.77727630 5.11858300 7.01158500
5.31583780 6.53172780 4.01091990
3.30967660 1.02283160 6.54495220
2.10054390 2.30854140 4.85214140
6.44187710 2.80535440 3.18774580
6.85727150 3.53640970 5.51494890
1.30197480 5.29385250 6.96765310
3.41196810 5.58374540 8.26462390
4.07323430 7.36385520 3.96384860
5.94225880 6.84434860 2.69133450
6.12048870 7.02902630 5.17426060
2.85804150 6.76453770 5.42007250
--------------------------------------------------------------------------------------------------------
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 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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 1335
Maximum index for augmentation-charges 4057 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3698795E+03 (-0.1431252E+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 = 1036.42956745
-Hartree energ DENC = -2829.66685170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16882175
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00269706
eigenvalues EBANDS = -269.77953736
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 369.87951520 eV
energy without entropy = 369.87681814 energy(sigma->0) = 369.87861618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3660269E+03 (-0.3542472E+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 = 1036.42956745
-Hartree energ DENC = -2829.66685170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16882175
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00210085
eigenvalues EBANDS = -635.80588593
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.85257041 eV
energy without entropy = 3.85046956 energy(sigma->0) = 3.85187013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9927402E+02 (-0.9895891E+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 = 1036.42956745
-Hartree energ DENC = -2829.66685170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16882175
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02623456
eigenvalues EBANDS = -735.10403941
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.42144936 eV
energy without entropy = -95.44768392 energy(sigma->0) = -95.43019421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4453731E+01 (-0.4442958E+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 = 1036.42956745
-Hartree energ DENC = -2829.66685170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16882175
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03733992
eigenvalues EBANDS = -739.56887585
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.87518044 eV
energy without entropy = -99.91252036 energy(sigma->0) = -99.88762708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8728683E-01 (-0.8724522E-01)
number of electron 49.9999964 magnetization
augmentation part 2.6691088 magnetization
Broyden mixing:
rms(total) = 0.22195E+01 rms(broyden)= 0.22185E+01
rms(prec ) = 0.27276E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.42956745
-Hartree energ DENC = -2829.66685170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16882175
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03667531
eigenvalues EBANDS = -739.65549808
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.96246727 eV
energy without entropy = -99.99914258 energy(sigma->0) = -99.97469237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8519036E+01 (-0.2999623E+01)
number of electron 49.9999970 magnetization
augmentation part 2.1147771 magnetization
Broyden mixing:
rms(total) = 0.11591E+01 rms(broyden)= 0.11587E+01
rms(prec ) = 0.12957E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1810
1.1810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.42956745
-Hartree energ DENC = -2932.09122539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.81362967
PAW double counting = 3103.53084156 -3041.93299051
entropy T*S EENTRO = 0.02645796
eigenvalues EBANDS = -633.85486307
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.44343113 eV
energy without entropy = -91.46988909 energy(sigma->0) = -91.45225045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8564151E+00 (-0.1744936E+00)
number of electron 49.9999970 magnetization
augmentation part 2.0284129 magnetization
Broyden mixing:
rms(total) = 0.47876E+00 rms(broyden)= 0.47870E+00
rms(prec ) = 0.58755E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2748
1.1286 1.4210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.42956745
-Hartree energ DENC = -2959.17993076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.92718020
PAW double counting = 4725.95519556 -4664.47896510
entropy T*S EENTRO = 0.02518917
eigenvalues EBANDS = -607.90040378
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58701607 eV
energy without entropy = -90.61220524 energy(sigma->0) = -90.59541246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3982125E+00 (-0.5559802E-01)
number of electron 49.9999969 magnetization
augmentation part 2.0492002 magnetization
Broyden mixing:
rms(total) = 0.16287E+00 rms(broyden)= 0.16286E+00
rms(prec ) = 0.22800E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4675
2.1869 1.1078 1.1078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.42956745
-Hartree energ DENC = -2975.05282691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.18874620
PAW double counting = 5450.02323856 -5388.55570681
entropy T*S EENTRO = 0.02307540
eigenvalues EBANDS = -592.88004861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18880353 eV
energy without entropy = -90.21187893 energy(sigma->0) = -90.19649533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9380183E-01 (-0.1307342E-01)
number of electron 49.9999969 magnetization
augmentation part 2.0529222 magnetization
Broyden mixing:
rms(total) = 0.44336E-01 rms(broyden)= 0.44311E-01
rms(prec ) = 0.92475E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5383
2.4051 1.1098 1.1098 1.5286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.42956745
-Hartree energ DENC = -2991.15103642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18336300
PAW double counting = 5734.65928956 -5673.24248486
entropy T*S EENTRO = 0.01781352
eigenvalues EBANDS = -577.62666515
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09500170 eV
energy without entropy = -90.11281522 energy(sigma->0) = -90.10093954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9830698E-02 (-0.6141202E-02)
number of electron 49.9999969 magnetization
augmentation part 2.0410092 magnetization
Broyden mixing:
rms(total) = 0.36042E-01 rms(broyden)= 0.36024E-01
rms(prec ) = 0.61406E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5559
2.2684 2.2684 0.9394 1.1517 1.1517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.42956745
-Hartree energ DENC = -3000.78794442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57653307
PAW double counting = 5768.89004621 -5707.48788665
entropy T*S EENTRO = 0.01386343
eigenvalues EBANDS = -568.35450129
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08517100 eV
energy without entropy = -90.09903443 energy(sigma->0) = -90.08979215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3979772E-02 (-0.1691775E-02)
number of electron 49.9999969 magnetization
augmentation part 2.0479670 magnetization
Broyden mixing:
rms(total) = 0.15115E-01 rms(broyden)= 0.15108E-01
rms(prec ) = 0.35658E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5412
2.5456 2.1801 0.9602 1.2051 1.1782 1.1782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.42956745
-Hartree energ DENC = -3001.21438494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46580114
PAW double counting = 5693.88495512 -5632.43568467
entropy T*S EENTRO = 0.01361890
eigenvalues EBANDS = -567.86817498
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08915078 eV
energy without entropy = -90.10276967 energy(sigma->0) = -90.09369041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.1492527E-02 (-0.5579458E-03)
number of electron 49.9999969 magnetization
augmentation part 2.0489236 magnetization
Broyden mixing:
rms(total) = 0.14799E-01 rms(broyden)= 0.14796E-01
rms(prec ) = 0.26353E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5579
2.6927 2.6927 0.9408 1.1979 1.1979 1.0917 1.0917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.42956745
-Hartree energ DENC = -3004.27803134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57135104
PAW double counting = 5705.25750296 -5643.80300834
entropy T*S EENTRO = 0.01321613
eigenvalues EBANDS = -564.91639239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09064330 eV
energy without entropy = -90.10385943 energy(sigma->0) = -90.09504868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.2861977E-02 (-0.2749588E-03)
number of electron 49.9999969 magnetization
augmentation part 2.0463701 magnetization
Broyden mixing:
rms(total) = 0.78635E-02 rms(broyden)= 0.78608E-02
rms(prec ) = 0.15722E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7280
3.8275 2.4897 2.2881 0.9307 1.0941 1.0941 1.0498 1.0498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.42956745
-Hartree energ DENC = -3005.67067747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58747691
PAW double counting = 5701.01866171 -5639.56294198
entropy T*S EENTRO = 0.01281160
eigenvalues EBANDS = -563.54355470
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09350528 eV
energy without entropy = -90.10631688 energy(sigma->0) = -90.09777581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.4249502E-02 (-0.1529519E-03)
number of electron 49.9999969 magnetization
augmentation part 2.0453296 magnetization
Broyden mixing:
rms(total) = 0.67325E-02 rms(broyden)= 0.67302E-02
rms(prec ) = 0.98923E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7244
4.4257 2.4349 2.4349 1.1830 1.1830 1.0809 0.8852 0.9460 0.9460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.42956745
-Hartree energ DENC = -3007.22166273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62529124
PAW double counting = 5715.09342455 -5653.63637565
entropy T*S EENTRO = 0.01268179
eigenvalues EBANDS = -562.03583264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09775478 eV
energy without entropy = -90.11043658 energy(sigma->0) = -90.10198205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.2148162E-02 (-0.3079886E-04)
number of electron 49.9999969 magnetization
augmentation part 2.0448637 magnetization
Broyden mixing:
rms(total) = 0.45756E-02 rms(broyden)= 0.45750E-02
rms(prec ) = 0.69696E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8532
5.7419 2.7235 2.1635 1.7458 1.0866 1.0866 1.1311 1.1311 0.9283 0.7937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.42956745
-Hartree energ DENC = -3007.55112743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62852053
PAW double counting = 5711.23513731 -5649.77989892
entropy T*S EENTRO = 0.01270967
eigenvalues EBANDS = -561.70996274
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09990295 eV
energy without entropy = -90.11261261 energy(sigma->0) = -90.10413950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1802805E-02 (-0.7106989E-04)
number of electron 49.9999969 magnetization
augmentation part 2.0463174 magnetization
Broyden mixing:
rms(total) = 0.32001E-02 rms(broyden)= 0.31965E-02
rms(prec ) = 0.44874E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8446
5.9757 2.8641 2.3509 1.7762 1.1041 1.1041 1.1618 1.1618 0.9563 0.9176
0.9176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.42956745
-Hartree energ DENC = -3007.41812252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60941259
PAW double counting = 5703.66297253 -5642.20492893
entropy T*S EENTRO = 0.01277951
eigenvalues EBANDS = -561.82853758
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10170575 eV
energy without entropy = -90.11448526 energy(sigma->0) = -90.10596559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.8636260E-03 (-0.1530287E-04)
number of electron 49.9999969 magnetization
augmentation part 2.0465021 magnetization
Broyden mixing:
rms(total) = 0.16378E-02 rms(broyden)= 0.16373E-02
rms(prec ) = 0.22768E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9371
6.5590 3.4219 2.5117 2.1738 1.1124 1.1124 1.4366 1.1470 1.1470 0.8911
0.8911 0.8406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.42956745
-Hartree energ DENC = -3007.42255756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60785246
PAW double counting = 5706.57491288 -5645.11736147
entropy T*S EENTRO = 0.01274112
eigenvalues EBANDS = -561.82287545
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10256938 eV
energy without entropy = -90.11531050 energy(sigma->0) = -90.10681642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.4681216E-03 (-0.8710256E-05)
number of electron 49.9999969 magnetization
augmentation part 2.0463025 magnetization
Broyden mixing:
rms(total) = 0.10053E-02 rms(broyden)= 0.10046E-02
rms(prec ) = 0.13114E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9593
7.1443 3.6888 2.4549 2.4549 1.6336 1.1001 1.1001 1.1162 1.1162 0.9437
0.9437 0.8870 0.8870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.42956745
-Hartree energ DENC = -3007.43029478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60706274
PAW double counting = 5707.57793803 -5646.12099634
entropy T*S EENTRO = 0.01273812
eigenvalues EBANDS = -561.81420391
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10303750 eV
energy without entropy = -90.11577561 energy(sigma->0) = -90.10728354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1361923E-03 (-0.1755217E-05)
number of electron 49.9999969 magnetization
augmentation part 2.0460815 magnetization
Broyden mixing:
rms(total) = 0.27865E-03 rms(broyden)= 0.27819E-03
rms(prec ) = 0.46824E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9970
7.4076 4.1563 2.6080 2.0724 2.0724 1.1121 1.1121 1.4580 1.1336 1.1336
0.9945 0.9945 0.8517 0.8517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.42956745
-Hartree energ DENC = -3007.43993436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60789209
PAW double counting = 5708.57886420 -5647.12223700
entropy T*S EENTRO = 0.01274644
eigenvalues EBANDS = -561.80522372
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10317369 eV
energy without entropy = -90.11592013 energy(sigma->0) = -90.10742250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 425
total energy-change (2. order) :-0.8038977E-04 (-0.1094216E-05)
number of electron 49.9999969 magnetization
augmentation part 2.0460549 magnetization
Broyden mixing:
rms(total) = 0.30441E-03 rms(broyden)= 0.30424E-03
rms(prec ) = 0.39685E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9844
7.4990 4.3927 2.6646 2.3924 2.1855 1.5582 1.1069 1.1069 1.0948 1.0948
0.9818 0.9818 0.8629 0.9222 0.9222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.42956745
-Hartree energ DENC = -3007.43438216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60788873
PAW double counting = 5708.75078085 -5647.29395037
entropy T*S EENTRO = 0.01274927
eigenvalues EBANDS = -561.81105904
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10325408 eV
energy without entropy = -90.11600335 energy(sigma->0) = -90.10750384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.3170753E-04 (-0.3530936E-06)
number of electron 49.9999969 magnetization
augmentation part 2.0460485 magnetization
Broyden mixing:
rms(total) = 0.21771E-03 rms(broyden)= 0.21770E-03
rms(prec ) = 0.27105E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0223
7.8167 4.7756 2.8762 2.4973 2.0535 1.4997 1.4997 1.1162 1.1162 1.1568
1.1568 1.1395 0.9648 0.9648 0.8615 0.8615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.42956745
-Hartree energ DENC = -3007.42908342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60776403
PAW double counting = 5708.51994427 -5647.06305719
entropy T*S EENTRO = 0.01274667
eigenvalues EBANDS = -561.81631879
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10328579 eV
energy without entropy = -90.11603245 energy(sigma->0) = -90.10753468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.1119892E-04 (-0.3251666E-06)
number of electron 49.9999969 magnetization
augmentation part 2.0460480 magnetization
Broyden mixing:
rms(total) = 0.21718E-03 rms(broyden)= 0.21706E-03
rms(prec ) = 0.27338E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0161
7.8509 4.9569 2.7033 2.7033 2.4575 1.6921 1.1248 1.1248 1.3403 1.3403
1.1088 1.1088 1.0490 1.0490 0.9071 0.8780 0.8780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.42956745
-Hartree energ DENC = -3007.42538348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60755044
PAW double counting = 5708.25583176 -5646.79891372
entropy T*S EENTRO = 0.01274261
eigenvalues EBANDS = -561.81984325
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10329699 eV
energy without entropy = -90.11603960 energy(sigma->0) = -90.10754452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2098308E-05 (-0.1023262E-06)
number of electron 49.9999969 magnetization
augmentation part 2.0460480 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.42956745
-Hartree energ DENC = -3007.42395087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60742670
PAW double counting = 5707.96106053 -5646.50405901
entropy T*S EENTRO = 0.01274645
eigenvalues EBANDS = -561.82124153
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10329909 eV
energy without entropy = -90.11604553 energy(sigma->0) = -90.10754790
--------------------------------------------------------------------------------------------------------
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 -79.5818 2 -79.4450 3 -79.7994 4 -79.8654 5 -93.1145
6 -92.9988 7 -93.1378 8 -92.5613 9 -39.7053 10 -39.6747
11 -39.4737 12 -39.4894 13 -39.8000 14 -39.7350 15 -39.5232
16 -39.1631 17 -39.4043 18 -44.1101
E-fermi : -5.5923 XC(G=0): -2.6231 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4172 2.00000
2 -23.9869 2.00000
3 -23.6585 2.00000
4 -23.2423 2.00000
5 -14.0937 2.00000
6 -13.3160 2.00000
7 -12.6561 2.00000
8 -11.5236 2.00000
9 -10.4541 2.00000
10 -10.0799 2.00000
11 -9.4162 2.00000
12 -9.2821 2.00000
13 -8.9491 2.00000
14 -8.8783 2.00000
15 -8.3009 2.00000
16 -8.1170 2.00000
17 -7.9467 2.00000
18 -7.3516 2.00000
19 -7.2668 2.00000
20 -6.9374 2.00000
21 -6.7472 2.00000
22 -6.2760 2.00001
23 -6.1587 2.00046
24 -6.0845 2.00275
25 -5.7592 1.99662
26 -0.0695 0.00000
27 0.2738 0.00000
28 0.4372 0.00000
29 0.6483 0.00000
30 0.8458 0.00000
31 1.2330 0.00000
32 1.3336 0.00000
33 1.5049 0.00000
34 1.6166 0.00000
35 1.7315 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.4177 2.00000
2 -23.9875 2.00000
3 -23.6589 2.00000
4 -23.2428 2.00000
5 -14.0939 2.00000
6 -13.3164 2.00000
7 -12.6564 2.00000
8 -11.5244 2.00000
9 -10.4528 2.00000
10 -10.0811 2.00000
11 -9.4180 2.00000
12 -9.2824 2.00000
13 -8.9491 2.00000
14 -8.8778 2.00000
15 -8.3013 2.00000
16 -8.1179 2.00000
17 -7.9475 2.00000
18 -7.3520 2.00000
19 -7.2673 2.00000
20 -6.9398 2.00000
21 -6.7481 2.00000
22 -6.2777 2.00001
23 -6.1594 2.00046
24 -6.0830 2.00284
25 -5.7620 2.00283
26 0.0933 0.00000
27 0.2945 0.00000
28 0.4516 0.00000
29 0.6427 0.00000
30 0.7506 0.00000
31 0.9744 0.00000
32 1.2990 0.00000
33 1.4089 0.00000
34 1.6072 0.00000
35 1.6837 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4176 2.00000
2 -23.9874 2.00000
3 -23.6589 2.00000
4 -23.2428 2.00000
5 -14.0932 2.00000
6 -13.3162 2.00000
7 -12.6586 2.00000
8 -11.5244 2.00000
9 -10.4486 2.00000
10 -10.0809 2.00000
11 -9.4165 2.00000
12 -9.2927 2.00000
13 -8.9458 2.00000
14 -8.8776 2.00000
15 -8.3012 2.00000
16 -8.1196 2.00000
17 -7.9487 2.00000
18 -7.3521 2.00000
19 -7.2642 2.00000
20 -6.9383 2.00000
21 -6.7442 2.00000
22 -6.2693 2.00002
23 -6.1631 2.00041
24 -6.0926 2.00230
25 -5.7564 1.99013
26 -0.0426 0.00000
27 0.3200 0.00000
28 0.3923 0.00000
29 0.7020 0.00000
30 0.9465 0.00000
31 1.0575 0.00000
32 1.1940 0.00000
33 1.5166 0.00000
34 1.5842 0.00000
35 1.7198 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4178 2.00000
2 -23.9874 2.00000
3 -23.6589 2.00000
4 -23.2428 2.00000
5 -14.0939 2.00000
6 -13.3162 2.00000
7 -12.6565 2.00000
8 -11.5245 2.00000
9 -10.4539 2.00000
10 -10.0805 2.00000
11 -9.4169 2.00000
12 -9.2823 2.00000
13 -8.9495 2.00000
14 -8.8793 2.00000
15 -8.3004 2.00000
16 -8.1186 2.00000
17 -7.9475 2.00000
18 -7.3519 2.00000
19 -7.2682 2.00000
20 -6.9382 2.00000
21 -6.7468 2.00000
22 -6.2770 2.00001
23 -6.1584 2.00047
24 -6.0861 2.00266
25 -5.7606 1.99978
26 0.0088 0.00000
27 0.2737 0.00000
28 0.4449 0.00000
29 0.6484 0.00000
30 0.7864 0.00000
31 1.2008 0.00000
32 1.2660 0.00000
33 1.4797 0.00000
34 1.5337 0.00000
35 1.7495 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.4176 2.00000
2 -23.9876 2.00000
3 -23.6589 2.00000
4 -23.2427 2.00000
5 -14.0932 2.00000
6 -13.3162 2.00000
7 -12.6586 2.00000
8 -11.5244 2.00000
9 -10.4470 2.00000
10 -10.0817 2.00000
11 -9.4178 2.00000
12 -9.2925 2.00000
13 -8.9452 2.00000
14 -8.8767 2.00000
15 -8.3009 2.00000
16 -8.1198 2.00000
17 -7.9492 2.00000
18 -7.3518 2.00000
19 -7.2637 2.00000
20 -6.9402 2.00000
21 -6.7441 2.00000
22 -6.2707 2.00002
23 -6.1633 2.00041
24 -6.0898 2.00245
25 -5.7586 1.99530
26 0.0923 0.00000
27 0.3221 0.00000
28 0.4955 0.00000
29 0.6154 0.00000
30 0.8138 0.00000
31 1.1010 0.00000
32 1.1782 0.00000
33 1.3845 0.00000
34 1.4915 0.00000
35 1.6127 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4176 2.00000
2 -23.9875 2.00000
3 -23.6590 2.00000
4 -23.2427 2.00000
5 -14.0932 2.00000
6 -13.3162 2.00000
7 -12.6586 2.00000
8 -11.5243 2.00000
9 -10.4482 2.00000
10 -10.0808 2.00000
11 -9.4167 2.00000
12 -9.2923 2.00000
13 -8.9458 2.00000
14 -8.8783 2.00000
15 -8.3001 2.00000
16 -8.1207 2.00000
17 -7.9489 2.00000
18 -7.3516 2.00000
19 -7.2645 2.00000
20 -6.9387 2.00000
21 -6.7430 2.00000
22 -6.2699 2.00002
23 -6.1620 2.00043
24 -6.0934 2.00226
25 -5.7571 1.99169
26 -0.0105 0.00000
27 0.2815 0.00000
28 0.4991 0.00000
29 0.7175 0.00000
30 0.9121 0.00000
31 1.0754 0.00000
32 1.2665 0.00000
33 1.4433 0.00000
34 1.5120 0.00000
35 1.5459 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.4177 2.00000
2 -23.9873 2.00000
3 -23.6590 2.00000
4 -23.2428 2.00000
5 -14.0939 2.00000
6 -13.3163 2.00000
7 -12.6565 2.00000
8 -11.5246 2.00000
9 -10.4523 2.00000
10 -10.0812 2.00000
11 -9.4181 2.00000
12 -9.2821 2.00000
13 -8.9492 2.00000
14 -8.8784 2.00000
15 -8.3003 2.00000
16 -8.1190 2.00000
17 -7.9477 2.00000
18 -7.3517 2.00000
19 -7.2679 2.00000
20 -6.9396 2.00000
21 -6.7468 2.00000
22 -6.2779 2.00001
23 -6.1580 2.00047
24 -6.0839 2.00279
25 -5.7627 2.00420
26 0.1142 0.00000
27 0.3144 0.00000
28 0.5061 0.00000
29 0.6497 0.00000
30 0.8178 0.00000
31 1.0011 0.00000
32 1.2383 0.00000
33 1.3986 0.00000
34 1.5466 0.00000
35 1.6057 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.4172 2.00000
2 -23.9870 2.00000
3 -23.6585 2.00000
4 -23.2424 2.00000
5 -14.0930 2.00000
6 -13.3159 2.00000
7 -12.6584 2.00000
8 -11.5241 2.00000
9 -10.4463 2.00000
10 -10.0814 2.00000
11 -9.4177 2.00000
12 -9.2919 2.00000
13 -8.9450 2.00000
14 -8.8770 2.00000
15 -8.2995 2.00000
16 -8.1206 2.00000
17 -7.9489 2.00000
18 -7.3508 2.00000
19 -7.2635 2.00000
20 -6.9395 2.00000
21 -6.7425 2.00000
22 -6.2704 2.00002
23 -6.1616 2.00043
24 -6.0904 2.00242
25 -5.7586 1.99531
26 0.1044 0.00000
27 0.3014 0.00000
28 0.5411 0.00000
29 0.6409 0.00000
30 0.9227 0.00000
31 1.1578 0.00000
32 1.2471 0.00000
33 1.3604 0.00000
34 1.4178 0.00000
35 1.6562 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.662 -16.739 -0.044 -0.019 0.012 0.055 0.023 -0.015
-16.739 20.538 0.056 0.024 -0.015 -0.071 -0.030 0.019
-0.044 0.056 -10.237 0.019 -0.046 12.643 -0.026 0.061
-0.019 0.024 0.019 -10.230 0.061 -0.026 12.634 -0.081
0.012 -0.015 -0.046 0.061 -10.313 0.061 -0.081 12.745
0.055 -0.071 12.643 -0.026 0.061 -15.534 0.035 -0.082
0.023 -0.030 -0.026 12.634 -0.081 0.035 -15.520 0.109
-0.015 0.019 0.061 -0.081 12.745 -0.082 0.109 -15.670
total augmentation occupancy for first ion, spin component: 1
3.010 0.573 0.152 0.065 -0.042 0.062 0.026 -0.017
0.573 0.140 0.143 0.060 -0.039 0.028 0.012 -0.007
0.152 0.143 2.286 -0.040 0.087 0.294 -0.027 0.062
0.065 0.060 -0.040 2.293 -0.120 -0.027 0.288 -0.083
-0.042 -0.039 0.087 -0.120 2.440 0.062 -0.083 0.398
0.062 0.028 0.294 -0.027 0.062 0.043 -0.008 0.018
0.026 0.012 -0.027 0.288 -0.083 -0.008 0.042 -0.023
-0.017 -0.007 0.062 -0.083 0.398 0.018 -0.023 0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -27.65339 1204.90018 -140.81937 -37.57551 -130.34575 -677.02916
Hartree 736.42161 1591.31842 679.68407 -17.05375 -70.31793 -492.31522
E(xc) -204.37537 -203.55303 -204.52225 -0.07029 -0.24840 -0.45541
Local -1293.71019 -3341.61181 -1134.00599 46.31357 190.37854 1159.62289
n-local 14.98523 17.24608 15.97850 -1.27969 -0.03484 1.51450
augment 7.73867 6.02097 8.12703 0.69739 0.58786 0.12396
Kinetic 757.07200 714.35367 766.28466 9.41736 9.86467 7.00506
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9883972 -3.7924697 -1.7403099 0.4490781 -0.1158528 -1.5333714
in kB -3.1857650 -6.0762090 -2.7882850 0.7195028 -0.1856167 -2.4567328
external PRESSURE = -4.0167530 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
-----------------------------------------------------------------------------------------------
-.531E+02 0.190E+03 0.643E+02 0.581E+02 -.208E+03 -.719E+02 -.493E+01 0.181E+02 0.750E+01 -.156E-04 -.337E-04 -.102E-03
-.508E+02 -.373E+02 0.134E+03 0.375E+02 0.345E+02 -.140E+03 0.132E+02 0.272E+01 0.640E+01 0.910E-04 0.843E-04 -.296E-04
0.605E+02 0.755E+02 -.177E+03 -.540E+02 -.824E+02 0.193E+03 -.652E+01 0.687E+01 -.162E+02 -.229E-03 -.506E-04 -.373E-04
0.332E+02 -.138E+03 -.589E+01 -.139E+01 0.126E+03 -.345E+01 -.321E+02 0.122E+02 0.949E+01 0.236E-04 0.206E-03 0.338E-04
0.112E+03 0.148E+03 -.456E+01 -.114E+03 -.150E+03 0.392E+01 0.223E+01 0.233E+01 0.557E+00 -.302E-03 -.145E-03 0.479E-04
-.169E+03 0.617E+02 0.435E+02 0.172E+03 -.623E+02 -.439E+02 -.373E+01 0.598E+00 0.386E+00 0.122E-03 0.370E-03 -.205E-03
0.103E+03 -.677E+02 -.145E+03 -.105E+03 0.701E+02 0.146E+03 0.192E+01 -.220E+01 -.182E+01 -.913E-04 0.166E-03 0.564E-04
-.542E+02 -.147E+03 0.582E+02 0.570E+02 0.152E+03 -.600E+02 -.252E+01 -.481E+01 0.170E+01 -.641E-04 -.167E-03 0.137E-04
0.838E+01 0.438E+02 -.252E+02 -.830E+01 -.465E+02 0.269E+02 -.967E-01 0.274E+01 -.169E+01 -.312E-04 -.177E-04 -.226E-04
0.452E+02 0.161E+02 0.273E+02 -.477E+02 -.161E+02 -.294E+02 0.250E+01 -.501E-01 0.195E+01 -.705E-06 -.110E-04 0.120E-04
-.309E+02 0.227E+02 0.401E+02 0.321E+02 -.239E+02 -.426E+02 -.124E+01 0.129E+01 0.261E+01 0.909E-05 0.262E-05 0.900E-05
-.464E+02 0.436E+01 -.271E+02 0.484E+02 -.408E+01 0.293E+02 -.208E+01 -.247E+00 -.228E+01 0.133E-04 0.637E-05 -.331E-04
0.511E+02 -.109E+02 -.130E+02 -.543E+02 0.113E+02 0.130E+02 0.313E+01 -.362E+00 0.118E+00 0.859E-05 0.356E-05 0.139E-04
-.828E+01 -.196E+02 -.488E+02 0.965E+01 0.205E+02 0.517E+02 -.142E+01 -.104E+01 -.272E+01 -.253E-04 0.256E-04 0.586E-06
0.200E+02 -.376E+02 0.212E+02 -.225E+02 0.391E+02 -.215E+02 0.240E+01 -.176E+01 0.143E+00 0.381E-04 -.997E-05 0.119E-04
-.211E+02 -.210E+02 0.388E+02 0.226E+02 0.217E+02 -.415E+02 -.123E+01 -.639E+00 0.273E+01 -.196E-04 -.189E-06 0.259E-04
-.333E+02 -.284E+02 -.222E+02 0.349E+02 0.294E+02 0.244E+02 -.160E+01 -.102E+01 -.239E+01 -.606E-04 -.122E-04 -.460E-04
0.620E+02 -.835E+02 0.310E+02 -.661E+02 0.894E+02 -.340E+02 0.428E+01 -.621E+01 0.305E+01 0.230E-04 0.787E-05 0.120E-04
-----------------------------------------------------------------------------------------------
0.279E+02 -.285E+02 -.952E+01 0.000E+00 -.426E-13 0.000E+00 -.279E+02 0.285E+02 0.954E+01 -.512E-03 0.424E-03 -.239E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66370 2.37360 4.90381 0.043249 0.096611 -0.094979
5.23158 4.88189 4.05306 -0.082079 -0.019730 -0.104621
3.17857 3.54879 6.80531 -0.009927 0.021040 0.125303
3.39502 6.02576 5.76597 -0.298281 0.212854 0.147389
3.27319 2.28149 5.76443 0.107530 -0.009960 -0.080902
5.84835 3.41084 4.41392 0.019858 -0.030500 -0.043386
2.77728 5.11858 7.01158 -0.074914 0.138482 -0.028164
5.31584 6.53173 4.01092 0.271536 0.155915 -0.060638
3.30968 1.02283 6.54495 -0.008948 -0.035630 0.086661
2.10054 2.30854 4.85214 -0.037404 0.012775 -0.080950
6.44188 2.80535 3.18775 -0.000793 0.048671 0.059506
6.85727 3.53641 5.51495 -0.082027 0.027357 -0.094733
1.30197 5.29385 6.96765 -0.128803 -0.032949 0.166255
3.41197 5.58375 8.26462 -0.053811 -0.077963 0.181311
4.07323 7.36386 3.96385 -0.057435 -0.216791 -0.175354
5.94226 6.84435 2.69133 0.250715 0.031107 0.054210
6.12049 7.02903 5.17426 0.013832 -0.036892 -0.181217
2.85804 6.76454 5.42007 0.127702 -0.284396 0.124308
-----------------------------------------------------------------------------------
total drift: -0.005129 -0.014186 0.017297
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1032990853 eV
energy without entropy= -90.1160455315 energy(sigma->0) = -90.10754790
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.973 0.005 4.215
2 1.231 2.979 0.005 4.215
3 1.235 2.979 0.005 4.219
4 1.246 2.951 0.010 4.207
5 0.673 0.962 0.309 1.944
6 0.668 0.951 0.307 1.927
7 0.676 0.968 0.303 1.947
8 0.681 0.960 0.207 1.847
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.153 0.001 0.000 0.153
16 0.152 0.001 0.000 0.152
17 0.150 0.001 0.000 0.150
18 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 9.17 15.73 1.15 26.05
total amount of memory used by VASP MPI-rank0 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.514
User time (sec): 159.618
System time (sec): 0.896
Elapsed time (sec): 160.657
Maximum memory used (kb): 889584.
Average memory used (kb): N/A
Minor page faults: 176451
Major page faults: 0
Voluntary context switches: 3907