./iterations/neb0_image07_iter185_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 05:07:12
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 0.472 0.238 0.495- 6 1.63 5 1.64
2 0.599 0.464 0.420- 6 1.64 8 1.65
3 0.305 0.348 0.681- 5 1.65 7 1.65
4 0.353 0.544 0.506- 7 1.65 8 1.65
5 0.333 0.221 0.579- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.616 0.303 0.451- 11 1.49 12 1.49 1 1.63 2 1.64
7 0.291 0.510 0.654- 13 1.49 14 1.49 4 1.65 3 1.65
8 0.496 0.591 0.437- 16 1.48 17 1.48 2 1.65 4 1.65
9 0.345 0.100 0.664- 5 1.48
10 0.222 0.212 0.480- 5 1.49
11 0.664 0.236 0.328- 6 1.49
12 0.712 0.285 0.563- 6 1.49
13 0.148 0.549 0.656- 7 1.49
14 0.369 0.583 0.759- 7 1.49
15 0.346 0.905 0.497- 18 0.75
16 0.464 0.644 0.303- 8 1.48
17 0.559 0.692 0.526- 8 1.48
18 0.317 0.846 0.534- 15 0.75
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)
0.472109580 0.238399260 0.494720340
0.598709040 0.463605720 0.419991460
0.304916740 0.348109440 0.680933930
0.353262280 0.544110710 0.505583220
0.332592080 0.221067580 0.579297880
0.615534740 0.303156950 0.451054810
0.291105100 0.510407040 0.654266380
0.495913110 0.590947970 0.436884720
0.345314060 0.100091040 0.663552610
0.221814030 0.212114850 0.480341280
0.664013550 0.235872150 0.327598840
0.712312690 0.285227270 0.562635260
0.147548780 0.549024390 0.655715570
0.368539920 0.583227040 0.758741210
0.346092620 0.904896250 0.497219060
0.463890010 0.644422210 0.302742220
0.559224070 0.691564360 0.525701880
0.317193570 0.846273590 0.534077150
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)
0.47210958 0.23839926 0.49472034
0.59870904 0.46360572 0.41999146
0.30491674 0.34810944 0.68093393
0.35326228 0.54411071 0.50558322
0.33259208 0.22106758 0.57929788
0.61553474 0.30315695 0.45105481
0.29110510 0.51040704 0.65426638
0.49591311 0.59094797 0.43688472
0.34531406 0.10009104 0.66355261
0.22181403 0.21211485 0.48034128
0.66401355 0.23587215 0.32759884
0.71231269 0.28522727 0.56263526
0.14754878 0.54902439 0.65571557
0.36853992 0.58322704 0.75874121
0.34609262 0.90489625 0.49721906
0.46389001 0.64442221 0.30274222
0.55922407 0.69156436 0.52570188
0.31719357 0.84627359 0.53407715
position of ions in cartesian coordinates (Angst):
4.72109580 2.38399260 4.94720340
5.98709040 4.63605720 4.19991460
3.04916740 3.48109440 6.80933930
3.53262280 5.44110710 5.05583220
3.32592080 2.21067580 5.79297880
6.15534740 3.03156950 4.51054810
2.91105100 5.10407040 6.54266380
4.95913110 5.90947970 4.36884720
3.45314060 1.00091040 6.63552610
2.21814030 2.12114850 4.80341280
6.64013550 2.35872150 3.27598840
7.12312690 2.85227270 5.62635260
1.47548780 5.49024390 6.55715570
3.68539920 5.83227040 7.58741210
3.46092620 9.04896250 4.97219060
4.63890010 6.44422210 3.02742220
5.59224070 6.91564360 5.25701880
3.17193570 8.46273590 5.34077150
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1338
Maximum index for augmentation-charges 4065 (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) : 0.3716296E+03 (-0.1432479E+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 = 1110.54151315
-Hartree energ DENC = -2901.48748509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19549728
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00003762
eigenvalues EBANDS = -270.34481205
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.62956889 eV
energy without entropy = 371.62953128 energy(sigma->0) = 371.62955636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3682896E+03 (-0.3556960E+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 = 1110.54151315
-Hartree energ DENC = -2901.48748509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19549728
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00790827
eigenvalues EBANDS = -638.64231510
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.33993649 eV
energy without entropy = 3.33202823 energy(sigma->0) = 3.33730041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9982044E+02 (-0.9949948E+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 = 1110.54151315
-Hartree energ DENC = -2901.48748509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19549728
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01565693
eigenvalues EBANDS = -738.47050675
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.48050648 eV
energy without entropy = -96.49616342 energy(sigma->0) = -96.48572546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4605185E+01 (-0.4593207E+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 = 1110.54151315
-Hartree energ DENC = -2901.48748509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19549728
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01985348
eigenvalues EBANDS = -743.07988782
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.08569101 eV
energy without entropy = -101.10554449 energy(sigma->0) = -101.09230883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9436970E-01 (-0.9430664E-01)
number of electron 49.9999937 magnetization
augmentation part 2.6909768 magnetization
Broyden mixing:
rms(total) = 0.22672E+01 rms(broyden)= 0.22663E+01
rms(prec ) = 0.27682E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.54151315
-Hartree energ DENC = -2901.48748509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19549728
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01955539
eigenvalues EBANDS = -743.17395943
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.18006071 eV
energy without entropy = -101.19961610 energy(sigma->0) = -101.18657917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8604250E+01 (-0.3052457E+01)
number of electron 49.9999944 magnetization
augmentation part 2.1253466 magnetization
Broyden mixing:
rms(total) = 0.11894E+01 rms(broyden)= 0.11891E+01
rms(prec ) = 0.13215E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1941
1.1941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.54151315
-Hartree energ DENC = -3002.82987051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.99867369
PAW double counting = 3156.20064761 -3094.57919038
entropy T*S EENTRO = 0.02184047
eigenvalues EBANDS = -638.56457633
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.57581112 eV
energy without entropy = -92.59765159 energy(sigma->0) = -92.58309128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8565374E+00 (-0.1733249E+00)
number of electron 49.9999945 magnetization
augmentation part 2.0386279 magnetization
Broyden mixing:
rms(total) = 0.47905E+00 rms(broyden)= 0.47899E+00
rms(prec ) = 0.58249E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2777
1.1140 1.4413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.54151315
-Hartree energ DENC = -3029.47236920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.17841471
PAW double counting = 4878.26911148 -4816.77399403
entropy T*S EENTRO = 0.01922765
eigenvalues EBANDS = -613.11632867
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71927372 eV
energy without entropy = -91.73850137 energy(sigma->0) = -91.72568294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3713181E+00 (-0.5283202E-01)
number of electron 49.9999946 magnetization
augmentation part 2.0579801 magnetization
Broyden mixing:
rms(total) = 0.16349E+00 rms(broyden)= 0.16348E+00
rms(prec ) = 0.22224E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4750
2.1992 1.1129 1.1129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.54151315
-Hartree energ DENC = -3044.99728019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.46269727
PAW double counting = 5644.46398556 -5582.97933610
entropy T*S EENTRO = 0.01641628
eigenvalues EBANDS = -598.49110274
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34795557 eV
energy without entropy = -91.36437186 energy(sigma->0) = -91.35342767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8137446E-01 (-0.1313290E-01)
number of electron 49.9999946 magnetization
augmentation part 2.0604035 magnetization
Broyden mixing:
rms(total) = 0.41987E-01 rms(broyden)= 0.41966E-01
rms(prec ) = 0.84687E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5706
2.4265 1.0998 1.0998 1.6562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.54151315
-Hartree energ DENC = -3060.74813750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46065484
PAW double counting = 5947.17065685 -5885.73991530
entropy T*S EENTRO = 0.01568705
eigenvalues EBANDS = -583.60219140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26658112 eV
energy without entropy = -91.28226817 energy(sigma->0) = -91.27181014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) : 0.8434462E-02 (-0.4175805E-02)
number of electron 49.9999946 magnetization
augmentation part 2.0501020 magnetization
Broyden mixing:
rms(total) = 0.29378E-01 rms(broyden)= 0.29367E-01
rms(prec ) = 0.52650E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6589
2.4988 2.4988 0.9585 1.1693 1.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.54151315
-Hartree energ DENC = -3070.36920302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83573244
PAW double counting = 5962.16523285 -5900.74841246
entropy T*S EENTRO = 0.01609650
eigenvalues EBANDS = -574.33425731
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25814666 eV
energy without entropy = -91.27424315 energy(sigma->0) = -91.26351216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4286921E-02 (-0.1198096E-02)
number of electron 49.9999946 magnetization
augmentation part 2.0568568 magnetization
Broyden mixing:
rms(total) = 0.14160E-01 rms(broyden)= 0.14152E-01
rms(prec ) = 0.29559E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6228
2.7401 1.9821 1.7006 0.9642 1.1750 1.1750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.54151315
-Hartree energ DENC = -3071.95721282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75751825
PAW double counting = 5882.86027885 -5821.39781815
entropy T*S EENTRO = 0.01629595
eigenvalues EBANDS = -572.71816000
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26243358 eV
energy without entropy = -91.27872953 energy(sigma->0) = -91.26786556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2754068E-02 (-0.2410110E-03)
number of electron 49.9999946 magnetization
augmentation part 2.0562504 magnetization
Broyden mixing:
rms(total) = 0.91647E-02 rms(broyden)= 0.91640E-02
rms(prec ) = 0.18721E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7967
3.6632 2.5466 2.0701 1.1574 1.1574 0.9591 1.0233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.54151315
-Hartree energ DENC = -3074.74359743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85764488
PAW double counting = 5904.10627163 -5842.64434125
entropy T*S EENTRO = 0.01613644
eigenvalues EBANDS = -570.03396626
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26518765 eV
energy without entropy = -91.28132408 energy(sigma->0) = -91.27056646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3981441E-02 (-0.1673447E-03)
number of electron 49.9999946 magnetization
augmentation part 2.0551107 magnetization
Broyden mixing:
rms(total) = 0.52275E-02 rms(broyden)= 0.52251E-02
rms(prec ) = 0.95793E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7243
3.7383 2.4474 2.1649 0.9357 1.1219 1.1219 1.1321 1.1321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.54151315
-Hartree energ DENC = -3076.57520418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87106359
PAW double counting = 5898.26632233 -5836.79989793
entropy T*S EENTRO = 0.01610459
eigenvalues EBANDS = -568.22422184
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26916909 eV
energy without entropy = -91.28527368 energy(sigma->0) = -91.27453728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.2521914E-02 (-0.5362686E-04)
number of electron 49.9999946 magnetization
augmentation part 2.0558628 magnetization
Broyden mixing:
rms(total) = 0.35899E-02 rms(broyden)= 0.35883E-02
rms(prec ) = 0.65203E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8533
5.0269 2.4741 2.4741 0.9096 1.0272 1.2390 1.2390 1.1448 1.1448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.54151315
-Hartree energ DENC = -3076.86276630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86858110
PAW double counting = 5900.25420106 -5838.78806062
entropy T*S EENTRO = 0.01634863
eigenvalues EBANDS = -567.93665923
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27169100 eV
energy without entropy = -91.28803963 energy(sigma->0) = -91.27714054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.2086383E-02 (-0.4133096E-04)
number of electron 49.9999946 magnetization
augmentation part 2.0546672 magnetization
Broyden mixing:
rms(total) = 0.31994E-02 rms(broyden)= 0.31977E-02
rms(prec ) = 0.47809E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8749
5.8001 2.7317 2.1957 1.9239 1.1282 1.1282 0.9377 0.9377 0.9830 0.9830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.54151315
-Hartree energ DENC = -3077.34488770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88060919
PAW double counting = 5907.11674997 -5845.65501228
entropy T*S EENTRO = 0.01637685
eigenvalues EBANDS = -567.46427776
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27377738 eV
energy without entropy = -91.29015423 energy(sigma->0) = -91.27923633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.9738557E-03 (-0.1189471E-04)
number of electron 49.9999946 magnetization
augmentation part 2.0548522 magnetization
Broyden mixing:
rms(total) = 0.13691E-02 rms(broyden)= 0.13685E-02
rms(prec ) = 0.24442E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0163
6.8687 3.1870 2.5415 1.9634 1.2320 0.9520 0.9893 1.1705 1.1705 1.0522
1.0522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.54151315
-Hartree energ DENC = -3077.27854046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87074944
PAW double counting = 5903.60349688 -5842.14046274
entropy T*S EENTRO = 0.01630380
eigenvalues EBANDS = -567.52296250
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27475124 eV
energy without entropy = -91.29105503 energy(sigma->0) = -91.28018584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 738
total energy-change (2. order) :-0.8745575E-03 (-0.1441910E-04)
number of electron 49.9999946 magnetization
augmentation part 2.0551881 magnetization
Broyden mixing:
rms(total) = 0.15410E-02 rms(broyden)= 0.15402E-02
rms(prec ) = 0.20426E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0049
7.0453 3.4429 2.5782 2.1229 1.6202 1.0569 1.0569 1.1529 1.1529 0.9531
0.9531 0.9240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.54151315
-Hartree energ DENC = -3077.23727118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86741626
PAW double counting = 5903.01446594 -5841.55034130
entropy T*S EENTRO = 0.01624734
eigenvalues EBANDS = -567.56280720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27562580 eV
energy without entropy = -91.29187314 energy(sigma->0) = -91.28104158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2169027E-03 (-0.3506695E-05)
number of electron 49.9999946 magnetization
augmentation part 2.0550637 magnetization
Broyden mixing:
rms(total) = 0.66037E-03 rms(broyden)= 0.65991E-03
rms(prec ) = 0.85811E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9263
7.0866 3.4819 2.4157 2.4157 1.5288 1.0882 1.0882 1.1118 1.1118 1.0376
1.0376 0.9176 0.7207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.54151315
-Hartree energ DENC = -3077.22429991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86648318
PAW double counting = 5902.10191783 -5840.63769149
entropy T*S EENTRO = 0.01631783
eigenvalues EBANDS = -567.57523448
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27584270 eV
energy without entropy = -91.29216053 energy(sigma->0) = -91.28128198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.6063467E-04 (-0.1932479E-05)
number of electron 49.9999946 magnetization
augmentation part 2.0551335 magnetization
Broyden mixing:
rms(total) = 0.69753E-03 rms(broyden)= 0.69716E-03
rms(prec ) = 0.91061E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9613
7.4478 3.9967 2.4636 2.4636 1.7395 1.0611 1.0611 1.1560 1.1560 1.0497
1.0497 0.9127 0.9501 0.9501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.54151315
-Hartree energ DENC = -3077.20375031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86527818
PAW double counting = 5901.59749058 -5840.13298606
entropy T*S EENTRO = 0.01632646
eigenvalues EBANDS = -567.59492654
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27590333 eV
energy without entropy = -91.29222980 energy(sigma->0) = -91.28134549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) :-0.5841251E-04 (-0.6211383E-06)
number of electron 49.9999946 magnetization
augmentation part 2.0550440 magnetization
Broyden mixing:
rms(total) = 0.30994E-03 rms(broyden)= 0.30977E-03
rms(prec ) = 0.42618E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9740
7.6475 4.5098 2.6506 2.5515 1.9486 1.0979 1.0979 1.1648 1.1648 1.0918
1.0918 0.9358 0.8829 0.8872 0.8872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.54151315
-Hartree energ DENC = -3077.21151163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86622931
PAW double counting = 5902.18827069 -5840.72394943
entropy T*S EENTRO = 0.01630164
eigenvalues EBANDS = -567.58796667
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27596175 eV
energy without entropy = -91.29226338 energy(sigma->0) = -91.28139563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2605398E-04 (-0.6869138E-06)
number of electron 49.9999946 magnetization
augmentation part 2.0550101 magnetization
Broyden mixing:
rms(total) = 0.23768E-03 rms(broyden)= 0.23732E-03
rms(prec ) = 0.31180E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9398
7.7247 4.7006 2.7757 2.5479 1.9505 0.9915 0.9915 1.0866 1.0866 1.1517
1.1517 1.2682 0.9750 0.9750 0.9266 0.7327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.54151315
-Hartree energ DENC = -3077.21424554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86657075
PAW double counting = 5902.26277211 -5840.79841745
entropy T*S EENTRO = 0.01628721
eigenvalues EBANDS = -567.58561922
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27598780 eV
energy without entropy = -91.29227502 energy(sigma->0) = -91.28141687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.1025747E-04 (-0.1240247E-06)
number of electron 49.9999946 magnetization
augmentation part 2.0550009 magnetization
Broyden mixing:
rms(total) = 0.10759E-03 rms(broyden)= 0.10757E-03
rms(prec ) = 0.14563E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9921
7.9720 4.9561 2.9931 2.6090 2.1604 1.8373 1.1025 1.1025 1.1712 1.1712
1.1021 1.1021 0.9543 0.9543 0.9281 0.9281 0.8214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.54151315
-Hartree energ DENC = -3077.21484628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86663514
PAW double counting = 5902.29250660 -5840.82826292
entropy T*S EENTRO = 0.01630087
eigenvalues EBANDS = -567.58499581
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27599806 eV
energy without entropy = -91.29229892 energy(sigma->0) = -91.28143168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 414
total energy-change (2. order) :-0.6863456E-05 (-0.2910724E-06)
number of electron 49.9999946 magnetization
augmentation part 2.0550009 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.54151315
-Hartree energ DENC = -3077.21696412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86673094
PAW double counting = 5902.35757507 -5840.89343873
entropy T*S EENTRO = 0.01631178
eigenvalues EBANDS = -567.58288421
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27600492 eV
energy without entropy = -91.29231670 energy(sigma->0) = -91.28144218
--------------------------------------------------------------------------------------------------------
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 -79.7323 2 -79.7137 3 -79.6719 4 -79.7738 5 -93.1211
6 -93.1401 7 -93.1795 8 -93.1641 9 -39.6800 10 -39.6491
11 -39.6733 12 -39.6301 13 -39.7547 14 -39.7571 15 -40.5818
16 -39.7574 17 -39.7142 18 -40.5813
E-fermi : -5.7316 XC(G=0): -2.5770 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3724 2.00000
2 -23.8337 2.00000
3 -23.7832 2.00000
4 -23.2637 2.00000
5 -14.2248 2.00000
6 -13.1317 2.00000
7 -12.9258 2.00000
8 -11.0221 2.00000
9 -10.4021 2.00000
10 -9.6362 2.00000
11 -9.4005 2.00000
12 -9.3191 2.00000
13 -9.2079 2.00000
14 -9.0682 2.00000
15 -8.7445 2.00000
16 -8.6356 2.00000
17 -8.1354 2.00000
18 -7.7040 2.00000
19 -7.5039 2.00000
20 -7.2355 2.00000
21 -7.0000 2.00000
22 -6.9199 2.00000
23 -6.2831 2.00068
24 -6.1353 2.01506
25 -5.8892 1.97379
26 0.1984 0.00000
27 0.3546 0.00000
28 0.5618 0.00000
29 0.5730 0.00000
30 0.6901 0.00000
31 1.1708 0.00000
32 1.3899 0.00000
33 1.5092 0.00000
34 1.5723 0.00000
35 1.7674 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3728 2.00000
2 -23.8343 2.00000
3 -23.7837 2.00000
4 -23.2643 2.00000
5 -14.2250 2.00000
6 -13.1321 2.00000
7 -12.9262 2.00000
8 -11.0226 2.00000
9 -10.4009 2.00000
10 -9.6375 2.00000
11 -9.4004 2.00000
12 -9.3208 2.00000
13 -9.2095 2.00000
14 -9.0684 2.00000
15 -8.7438 2.00000
16 -8.6365 2.00000
17 -8.1357 2.00000
18 -7.7052 2.00000
19 -7.5052 2.00000
20 -7.2354 2.00000
21 -7.0010 2.00000
22 -6.9206 2.00000
23 -6.2832 2.00068
24 -6.1349 2.01516
25 -5.8945 1.98725
26 0.3031 0.00000
27 0.3421 0.00000
28 0.4929 0.00000
29 0.7016 0.00000
30 0.7784 0.00000
31 0.9789 0.00000
32 1.2868 0.00000
33 1.5048 0.00000
34 1.5795 0.00000
35 1.7196 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3727 2.00000
2 -23.8343 2.00000
3 -23.7837 2.00000
4 -23.2643 2.00000
5 -14.2243 2.00000
6 -13.1337 2.00000
7 -12.9273 2.00000
8 -11.0223 2.00000
9 -10.3361 2.00000
10 -9.6896 2.00000
11 -9.5210 2.00000
12 -9.3632 2.00000
13 -9.2466 2.00000
14 -8.8477 2.00000
15 -8.7410 2.00000
16 -8.6324 2.00000
17 -8.1672 2.00000
18 -7.7042 2.00000
19 -7.5031 2.00000
20 -7.2309 2.00000
21 -7.0110 2.00000
22 -6.9272 2.00000
23 -6.2799 2.00074
24 -6.1354 2.01504
25 -5.8915 1.97974
26 0.2671 0.00000
27 0.2987 0.00000
28 0.4904 0.00000
29 0.5755 0.00000
30 0.9431 0.00000
31 0.9816 0.00000
32 1.3424 0.00000
33 1.5982 0.00000
34 1.7313 0.00000
35 1.8411 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3728 2.00000
2 -23.8343 2.00000
3 -23.7836 2.00000
4 -23.2644 2.00000
5 -14.2250 2.00000
6 -13.1320 2.00000
7 -12.9260 2.00000
8 -11.0227 2.00000
9 -10.4021 2.00000
10 -9.6368 2.00000
11 -9.4010 2.00000
12 -9.3197 2.00000
13 -9.2085 2.00000
14 -9.0689 2.00000
15 -8.7452 2.00000
16 -8.6353 2.00000
17 -8.1362 2.00000
18 -7.7048 2.00000
19 -7.5047 2.00000
20 -7.2365 2.00000
21 -6.9992 2.00000
22 -6.9208 2.00000
23 -6.2854 2.00064
24 -6.1354 2.01504
25 -5.8906 1.97761
26 0.2400 0.00000
27 0.4534 0.00000
28 0.5247 0.00000
29 0.6858 0.00000
30 0.6953 0.00000
31 0.8076 0.00000
32 1.3466 0.00000
33 1.4605 0.00000
34 1.7285 0.00000
35 1.7844 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3727 2.00000
2 -23.8343 2.00000
3 -23.7837 2.00000
4 -23.2643 2.00000
5 -14.2243 2.00000
6 -13.1339 2.00000
7 -12.9273 2.00000
8 -11.0222 2.00000
9 -10.3345 2.00000
10 -9.6897 2.00000
11 -9.5215 2.00000
12 -9.3639 2.00000
13 -9.2481 2.00000
14 -8.8468 2.00000
15 -8.7400 2.00000
16 -8.6330 2.00000
17 -8.1668 2.00000
18 -7.7044 2.00000
19 -7.5035 2.00000
20 -7.2302 2.00000
21 -7.0114 2.00000
22 -6.9268 2.00000
23 -6.2793 2.00075
24 -6.1345 2.01526
25 -5.8961 1.99112
26 0.2879 0.00000
27 0.3572 0.00000
28 0.4833 0.00000
29 0.6768 0.00000
30 0.9471 0.00000
31 1.0392 0.00000
32 1.3850 0.00000
33 1.4172 0.00000
34 1.5397 0.00000
35 1.6644 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3727 2.00000
2 -23.8342 2.00000
3 -23.7837 2.00000
4 -23.2643 2.00000
5 -14.2243 2.00000
6 -13.1337 2.00000
7 -12.9273 2.00000
8 -11.0222 2.00000
9 -10.3358 2.00000
10 -9.6896 2.00000
11 -9.5212 2.00000
12 -9.3632 2.00000
13 -9.2468 2.00000
14 -8.8477 2.00000
15 -8.7411 2.00000
16 -8.6318 2.00000
17 -8.1675 2.00000
18 -7.7042 2.00000
19 -7.5032 2.00000
20 -7.2310 2.00000
21 -7.0098 2.00000
22 -6.9270 2.00000
23 -6.2815 2.00071
24 -6.1348 2.01519
25 -5.8921 1.98145
26 0.2163 0.00000
27 0.3479 0.00000
28 0.5651 0.00000
29 0.6433 0.00000
30 0.9209 0.00000
31 1.1190 0.00000
32 1.2710 0.00000
33 1.4336 0.00000
34 1.4865 0.00000
35 1.7605 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3727 2.00000
2 -23.8343 2.00000
3 -23.7836 2.00000
4 -23.2644 2.00000
5 -14.2250 2.00000
6 -13.1320 2.00000
7 -12.9261 2.00000
8 -11.0227 2.00000
9 -10.4006 2.00000
10 -9.6377 2.00000
11 -9.4004 2.00000
12 -9.3208 2.00000
13 -9.2096 2.00000
14 -9.0686 2.00000
15 -8.7437 2.00000
16 -8.6358 2.00000
17 -8.1361 2.00000
18 -7.7049 2.00000
19 -7.5053 2.00000
20 -7.2356 2.00000
21 -6.9998 2.00000
22 -6.9205 2.00000
23 -6.2846 2.00065
24 -6.1340 2.01538
25 -5.8956 1.99005
26 0.2679 0.00000
27 0.4216 0.00000
28 0.4968 0.00000
29 0.7173 0.00000
30 0.9303 0.00000
31 0.9784 0.00000
32 1.2036 0.00000
33 1.3463 0.00000
34 1.6472 0.00000
35 1.6964 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3723 2.00000
2 -23.8339 2.00000
3 -23.7833 2.00000
4 -23.2639 2.00000
5 -14.2242 2.00000
6 -13.1336 2.00000
7 -12.9271 2.00000
8 -11.0218 2.00000
9 -10.3341 2.00000
10 -9.6894 2.00000
11 -9.5213 2.00000
12 -9.3635 2.00000
13 -9.2481 2.00000
14 -8.8463 2.00000
15 -8.7397 2.00000
16 -8.6320 2.00000
17 -8.1669 2.00000
18 -7.7038 2.00000
19 -7.5031 2.00000
20 -7.2294 2.00000
21 -7.0097 2.00000
22 -6.9260 2.00000
23 -6.2803 2.00073
24 -6.1331 2.01561
25 -5.8963 1.99170
26 0.2302 0.00000
27 0.3818 0.00000
28 0.5331 0.00000
29 0.7005 0.00000
30 1.0833 0.00000
31 1.1829 0.00000
32 1.3766 0.00000
33 1.4371 0.00000
34 1.5087 0.00000
35 1.6507 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
13.690 -16.775 -0.024 -0.019 -0.003 0.030 0.024 0.004
-16.775 20.584 0.030 0.025 0.004 -0.038 -0.031 -0.005
-0.024 0.030 -10.245 0.013 -0.040 12.655 -0.017 0.053
-0.019 0.025 0.013 -10.256 0.063 -0.017 12.669 -0.084
-0.003 0.004 -0.040 0.063 -10.364 0.053 -0.084 12.813
0.030 -0.038 12.655 -0.017 0.053 -15.551 0.023 -0.072
0.024 -0.031 -0.017 12.669 -0.084 0.023 -15.570 0.113
0.004 -0.005 0.053 -0.084 12.813 -0.072 0.113 -15.764
total augmentation occupancy for first ion, spin component: 1
3.031 0.585 0.084 0.067 0.012 0.034 0.027 0.004
0.585 0.141 0.076 0.063 0.010 0.015 0.012 0.002
0.084 0.076 2.256 -0.034 0.082 0.268 -0.019 0.055
0.067 0.063 -0.034 2.293 -0.122 -0.019 0.286 -0.085
0.012 0.010 0.082 -0.122 2.503 0.055 -0.085 0.431
0.034 0.015 0.268 -0.019 0.055 0.036 -0.006 0.016
0.027 0.012 -0.019 0.286 -0.085 -0.006 0.042 -0.024
0.004 0.002 0.055 -0.085 0.431 0.016 -0.024 0.083
------------------------ 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 341.30925 1117.81148 -348.58136 -61.52127 -132.76165 -710.54668
Hartree 992.90368 1598.96579 485.34091 -47.85148 -87.56671 -460.74478
E(xc) -204.50372 -204.12177 -204.89255 0.06144 -0.17031 -0.63831
Local -1908.99262 -3278.55377 -726.57601 111.50634 213.90190 1147.20662
n-local 15.04890 14.93666 15.67230 -1.15352 0.76134 0.87873
augment 7.38146 7.02333 7.85686 0.08160 0.08267 0.76017
Kinetic 746.46000 734.55262 760.88393 -0.84292 5.57699 23.06691
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8599962 -1.8525926 -2.7628601 0.2801777 -0.1757836 -0.0173382
in kB -4.5822210 -2.9681818 -4.4265919 0.4488944 -0.2816365 -0.0277789
external PRESSURE = -3.9923316 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
-----------------------------------------------------------------------------------------------
-.334E+02 0.174E+03 0.604E+02 0.320E+02 -.184E+03 -.683E+02 0.128E+01 0.953E+01 0.797E+01 0.163E-03 0.417E-04 -.134E-04
-.188E+03 -.695E+02 0.110E+03 0.205E+03 0.760E+02 -.119E+03 -.165E+02 -.634E+01 0.937E+01 0.309E-04 -.132E-03 -.430E-04
0.993E+02 0.614E+02 -.213E+03 -.102E+03 -.684E+02 0.238E+03 0.240E+01 0.706E+01 -.242E+02 0.217E-04 -.299E-03 0.763E-03
0.126E+03 -.120E+03 0.810E+02 -.142E+03 0.118E+03 -.967E+02 0.153E+02 0.221E+01 0.156E+02 0.249E-03 0.174E-03 0.180E-04
0.102E+03 0.151E+03 -.132E+02 -.105E+03 -.154E+03 0.131E+02 0.242E+01 0.279E+01 0.230E-01 -.712E-03 0.103E-02 0.137E-02
-.166E+03 0.932E+02 0.383E+02 0.169E+03 -.949E+02 -.382E+02 -.280E+01 0.172E+01 -.181E+00 0.583E-03 0.348E-05 -.109E-03
0.997E+02 -.112E+03 -.128E+03 -.101E+03 0.114E+03 0.130E+03 0.811E+00 -.210E+01 -.161E+01 0.113E-03 -.160E-02 0.609E-03
-.505E+02 -.162E+03 0.735E+02 0.511E+02 0.166E+03 -.740E+02 -.544E+00 -.354E+01 0.530E+00 0.988E-04 0.264E-03 -.109E-03
0.527E+01 0.423E+02 -.297E+02 -.503E+01 -.450E+02 0.317E+02 -.293E+00 0.265E+01 -.185E+01 -.233E-04 0.127E-04 0.427E-04
0.438E+02 0.194E+02 0.290E+02 -.462E+02 -.196E+02 -.311E+02 0.235E+01 0.183E+00 0.212E+01 -.130E-04 0.423E-05 0.432E-04
-.276E+02 0.268E+02 0.403E+02 0.286E+02 -.282E+02 -.429E+02 -.105E+01 0.144E+01 0.265E+01 0.273E-04 -.122E-04 -.185E-04
-.432E+02 0.141E+02 -.291E+02 0.453E+02 -.144E+02 0.315E+02 -.206E+01 0.390E+00 -.237E+01 0.226E-04 -.480E-06 -.310E-05
0.490E+02 -.201E+02 -.123E+02 -.521E+02 0.209E+02 0.123E+02 0.309E+01 -.825E+00 -.358E-01 0.524E-05 -.383E-04 0.513E-04
-.115E+02 -.296E+02 -.455E+02 0.131E+02 0.311E+02 0.477E+02 -.164E+01 -.155E+01 -.222E+01 0.348E-05 -.348E-04 0.358E-04
-.121E+01 -.149E+02 0.137E+02 0.316E+01 0.188E+02 -.162E+02 -.195E+01 -.395E+01 0.248E+01 0.212E-04 -.175E-04 0.318E-04
0.438E+01 -.282E+02 0.477E+02 -.508E+01 0.294E+02 -.507E+02 0.714E+00 -.117E+01 0.295E+01 0.189E-04 0.328E-04 -.349E-04
-.280E+02 -.411E+02 -.187E+02 0.294E+02 0.433E+02 0.206E+02 -.136E+01 -.217E+01 -.192E+01 -.204E-04 0.350E-04 -.450E-05
0.169E+02 0.488E+01 -.102E+02 -.189E+02 -.882E+01 0.126E+02 0.196E+01 0.393E+01 -.249E+01 0.472E-04 0.421E-04 0.834E-05
-----------------------------------------------------------------------------------------------
-.219E+01 -.102E+02 -.689E+01 -.178E-13 0.533E-13 -.711E-13 0.218E+01 0.103E+02 0.689E+01 0.637E-03 -.492E-03 0.264E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72110 2.38399 4.94720 -0.104002 -0.139176 0.002769
5.98709 4.63606 4.19991 -0.075370 0.092212 0.016114
3.04917 3.48109 6.80934 0.048537 0.092570 -0.042731
3.53262 5.44111 5.05583 0.020515 0.139726 -0.051528
3.32592 2.21068 5.79298 0.057301 -0.031618 0.004577
6.15535 3.03157 4.51055 0.109522 -0.012572 -0.006392
2.91105 5.10407 6.54266 -0.045401 -0.043506 0.102371
4.95913 5.90948 4.36885 -0.016437 -0.079439 0.020296
3.45314 1.00091 6.63553 -0.054533 -0.040826 0.062055
2.21814 2.12115 4.80341 -0.017763 -0.054445 0.003605
6.64014 2.35872 3.27599 -0.058692 0.010706 0.000408
7.12313 2.85227 5.62635 0.035692 0.033767 0.024620
1.47549 5.49024 6.55716 0.014048 -0.005529 -0.032757
3.68540 5.83227 7.58741 -0.009561 -0.040222 0.014303
3.46093 9.04896 4.97219 0.004481 -0.015329 -0.020691
4.63890 6.44422 3.02742 0.011449 0.044662 -0.087879
5.59224 6.91564 5.25702 0.104873 0.056036 0.006907
3.17194 8.46274 5.34077 -0.024660 -0.007019 -0.016046
-----------------------------------------------------------------------------------
total drift: -0.013913 0.023103 0.002432
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2760049220 eV
energy without entropy= -91.2923167036 energy(sigma->0) = -91.28144218
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.987 0.004 4.223
2 1.236 2.973 0.005 4.214
3 1.241 2.960 0.006 4.207
4 1.239 2.967 0.005 4.211
5 0.673 0.957 0.306 1.936
6 0.671 0.958 0.312 1.941
7 0.676 0.959 0.301 1.936
8 0.675 0.957 0.303 1.935
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.154
17 0.153 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.18 15.73 1.24 26.14
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.838
User time (sec): 161.958
System time (sec): 0.880
Elapsed time (sec): 163.039
Maximum memory used (kb): 890576.
Average memory used (kb): N/A
Minor page faults: 147509
Major page faults: 0
Voluntary context switches: 3920