./iterations/neb0_image06_iter114_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 01:47:49
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 0.470 0.227 0.491- 5 1.64 6 1.64
2 0.556 0.473 0.415- 8 1.62 6 1.63
3 0.323 0.353 0.676- 5 1.64 7 1.65
4 0.354 0.579 0.530- 7 1.65 8 1.70
5 0.330 0.224 0.576- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.599 0.320 0.449- 11 1.47 12 1.49 2 1.63 1 1.64
7 0.294 0.515 0.670- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.496 0.620 0.445- 17 1.49 16 1.51 2 1.62 4 1.70
9 0.328 0.100 0.657- 5 1.48
10 0.214 0.227 0.482- 5 1.49
11 0.653 0.264 0.324- 6 1.47
12 0.697 0.323 0.561- 6 1.49
13 0.147 0.538 0.671- 7 1.49
14 0.361 0.577 0.787- 7 1.49
15 0.376 0.802 0.460-
16 0.491 0.680 0.307- 8 1.51
17 0.590 0.699 0.531- 8 1.49
18 0.329 0.752 0.499-
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)
0.470045100 0.227383770 0.490975590
0.555696330 0.472891740 0.414603370
0.323084520 0.353231620 0.676208700
0.354141950 0.578596380 0.529520410
0.330280880 0.223522570 0.575782720
0.599076590 0.319582430 0.448883110
0.294010020 0.515343420 0.669618800
0.496216490 0.619880060 0.445499570
0.328068190 0.099522810 0.657160130
0.214462240 0.227296640 0.482425350
0.653255470 0.264371800 0.323759370
0.697313960 0.322510690 0.560572440
0.147183350 0.538134620 0.671340110
0.360795380 0.576892220 0.787486980
0.376231920 0.802012300 0.460273610
0.490947070 0.680343980 0.307231440
0.590232300 0.698732890 0.530610110
0.329044360 0.752268000 0.499106200
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)
0.47004510 0.22738377 0.49097559
0.55569633 0.47289174 0.41460337
0.32308452 0.35323162 0.67620870
0.35414195 0.57859638 0.52952041
0.33028088 0.22352257 0.57578272
0.59907659 0.31958243 0.44888311
0.29401002 0.51534342 0.66961880
0.49621649 0.61988006 0.44549957
0.32806819 0.09952281 0.65716013
0.21446224 0.22729664 0.48242535
0.65325547 0.26437180 0.32375937
0.69731396 0.32251069 0.56057244
0.14718335 0.53813462 0.67134011
0.36079538 0.57689222 0.78748698
0.37623192 0.80201230 0.46027361
0.49094707 0.68034398 0.30723144
0.59023230 0.69873289 0.53061011
0.32904436 0.75226800 0.49910620
position of ions in cartesian coordinates (Angst):
4.70045100 2.27383770 4.90975590
5.55696330 4.72891740 4.14603370
3.23084520 3.53231620 6.76208700
3.54141950 5.78596380 5.29520410
3.30280880 2.23522570 5.75782720
5.99076590 3.19582430 4.48883110
2.94010020 5.15343420 6.69618800
4.96216490 6.19880060 4.45499570
3.28068190 0.99522810 6.57160130
2.14462240 2.27296640 4.82425350
6.53255470 2.64371800 3.23759370
6.97313960 3.22510690 5.60572440
1.47183350 5.38134620 6.71340110
3.60795380 5.76892220 7.87486980
3.76231920 8.02012300 4.60273610
4.90947070 6.80343980 3.07231440
5.90232300 6.98732890 5.30610110
3.29044360 7.52268000 4.99106200
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1352
Maximum index for augmentation-charges 4060 (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) : 0.3762447E+03 (-0.1431489E+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 = 1158.69461291
-Hartree energ DENC = -2947.77189239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.64203225
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00098544
eigenvalues EBANDS = -268.04583125
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.24472495 eV
energy without entropy = 376.24373951 energy(sigma->0) = 376.24439647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3721630E+03 (-0.3602245E+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 = 1158.69461291
-Hartree energ DENC = -2947.77189239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.64203225
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00824978
eigenvalues EBANDS = -640.21606204
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.08175850 eV
energy without entropy = 4.07350871 energy(sigma->0) = 4.07900857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9965195E+02 (-0.9932230E+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 = 1158.69461291
-Hartree energ DENC = -2947.77189239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.64203225
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01680934
eigenvalues EBANDS = -739.87656840
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.57018830 eV
energy without entropy = -95.58699764 energy(sigma->0) = -95.57579142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4749961E+01 (-0.4738542E+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 = 1158.69461291
-Hartree energ DENC = -2947.77189239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.64203225
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02277247
eigenvalues EBANDS = -744.63249216
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32014894 eV
energy without entropy = -100.34292141 energy(sigma->0) = -100.32773976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9773230E-01 (-0.9768207E-01)
number of electron 50.0000020 magnetization
augmentation part 2.7013128 magnetization
Broyden mixing:
rms(total) = 0.22691E+01 rms(broyden)= 0.22682E+01
rms(prec ) = 0.27699E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1158.69461291
-Hartree energ DENC = -2947.77189239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.64203225
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02234947
eigenvalues EBANDS = -744.72980146
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.41788124 eV
energy without entropy = -100.44023071 energy(sigma->0) = -100.42533106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 692
total energy-change (2. order) : 0.8616384E+01 (-0.3069859E+01)
number of electron 50.0000020 magnetization
augmentation part 2.1390081 magnetization
Broyden mixing:
rms(total) = 0.11829E+01 rms(broyden)= 0.11826E+01
rms(prec ) = 0.13139E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1962
1.1962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1158.69461291
-Hartree energ DENC = -3050.42572574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.36079996
PAW double counting = 3160.03129715 -3098.42497111
entropy T*S EENTRO = 0.03244286
eigenvalues EBANDS = -638.70510487
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80149765 eV
energy without entropy = -91.83394051 energy(sigma->0) = -91.81231194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8308184E+00 (-0.1735524E+00)
number of electron 50.0000021 magnetization
augmentation part 2.0478158 magnetization
Broyden mixing:
rms(total) = 0.48019E+00 rms(broyden)= 0.48012E+00
rms(prec ) = 0.58455E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2727
1.1222 1.4232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1158.69461291
-Hartree energ DENC = -3078.19514039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.51552550
PAW double counting = 4884.68841977 -4823.21824547
entropy T*S EENTRO = 0.03110292
eigenvalues EBANDS = -612.12210569
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97067925 eV
energy without entropy = -91.00178217 energy(sigma->0) = -90.98104689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3782948E+00 (-0.4984661E-01)
number of electron 50.0000020 magnetization
augmentation part 2.0663897 magnetization
Broyden mixing:
rms(total) = 0.16752E+00 rms(broyden)= 0.16751E+00
rms(prec ) = 0.22881E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4733
2.1978 1.1111 1.1111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1158.69461291
-Hartree energ DENC = -3094.12315884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.75676429
PAW double counting = 5634.22278376 -5572.75782801
entropy T*S EENTRO = 0.02759945
eigenvalues EBANDS = -597.04830922
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59238447 eV
energy without entropy = -90.61998392 energy(sigma->0) = -90.60158428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9078643E-01 (-0.1387609E-01)
number of electron 50.0000019 magnetization
augmentation part 2.0700383 magnetization
Broyden mixing:
rms(total) = 0.42144E-01 rms(broyden)= 0.42122E-01
rms(prec ) = 0.86815E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5198
2.3487 1.1051 1.1051 1.5202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1158.69461291
-Hartree energ DENC = -3110.45160279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76164041
PAW double counting = 5949.08373218 -5887.66900123
entropy T*S EENTRO = 0.02632701
eigenvalues EBANDS = -581.58245771
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50159803 eV
energy without entropy = -90.52792504 energy(sigma->0) = -90.51037370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.9324785E-02 (-0.3562421E-02)
number of electron 50.0000019 magnetization
augmentation part 2.0610259 magnetization
Broyden mixing:
rms(total) = 0.28727E-01 rms(broyden)= 0.28714E-01
rms(prec ) = 0.54834E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6171
2.4094 2.4094 0.9490 1.1589 1.1589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1158.69461291
-Hartree energ DENC = -3119.31271205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10419370
PAW double counting = 5958.20106510 -5896.79850719
entropy T*S EENTRO = 0.02831954
eigenvalues EBANDS = -573.04439645
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49227325 eV
energy without entropy = -90.52059278 energy(sigma->0) = -90.50171309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3584140E-02 (-0.9915554E-03)
number of electron 50.0000019 magnetization
augmentation part 2.0653664 magnetization
Broyden mixing:
rms(total) = 0.14909E-01 rms(broyden)= 0.14898E-01
rms(prec ) = 0.32153E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5287
2.5538 2.1833 1.0629 1.0629 1.1546 1.1546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1158.69461291
-Hartree energ DENC = -3122.22726962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09995788
PAW double counting = 5891.91048894 -5830.46911946
entropy T*S EENTRO = 0.02919325
eigenvalues EBANDS = -570.16887249
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49585739 eV
energy without entropy = -90.52505064 energy(sigma->0) = -90.50558847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 706
total energy-change (2. order) :-0.1884956E-02 (-0.1810302E-03)
number of electron 50.0000019 magnetization
augmentation part 2.0636533 magnetization
Broyden mixing:
rms(total) = 0.95523E-02 rms(broyden)= 0.95472E-02
rms(prec ) = 0.23243E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5980
2.8181 2.6644 1.2864 1.2864 0.9742 1.0781 1.0781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1158.69461291
-Hartree energ DENC = -3124.19707900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.16692427
PAW double counting = 5904.59359993 -5843.15376968
entropy T*S EENTRO = 0.02878079
eigenvalues EBANDS = -568.26596277
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49774234 eV
energy without entropy = -90.52652313 energy(sigma->0) = -90.50733594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.4116839E-02 (-0.2727129E-03)
number of electron 50.0000019 magnetization
augmentation part 2.0668894 magnetization
Broyden mixing:
rms(total) = 0.10547E-01 rms(broyden)= 0.10543E-01
rms(prec ) = 0.16931E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6201
3.4174 2.5247 1.9402 0.8960 1.0895 1.0895 1.0018 1.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1158.69461291
-Hartree energ DENC = -3125.58594047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.14821925
PAW double counting = 5880.41344480 -5818.95583575
entropy T*S EENTRO = 0.02888976
eigenvalues EBANDS = -566.88040087
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50185918 eV
energy without entropy = -90.53074894 energy(sigma->0) = -90.51148910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2112327E-02 (-0.6361644E-04)
number of electron 50.0000019 magnetization
augmentation part 2.0657420 magnetization
Broyden mixing:
rms(total) = 0.55665E-02 rms(broyden)= 0.55657E-02
rms(prec ) = 0.98401E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7342
4.4171 2.3853 2.3853 1.1869 1.1869 1.0512 1.0512 1.0651 0.8791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1158.69461291
-Hartree energ DENC = -3126.86541073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18421285
PAW double counting = 5892.11696862 -5830.66320165
entropy T*S EENTRO = 0.02908822
eigenvalues EBANDS = -565.63539293
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50397151 eV
energy without entropy = -90.53305973 energy(sigma->0) = -90.51366758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3548148E-02 (-0.1371222E-03)
number of electron 50.0000019 magnetization
augmentation part 2.0629091 magnetization
Broyden mixing:
rms(total) = 0.53702E-02 rms(broyden)= 0.53652E-02
rms(prec ) = 0.75480E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8064
5.5499 2.6903 2.2838 1.5593 0.9930 0.9930 1.0802 1.0802 0.9174 0.9174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1158.69461291
-Hartree energ DENC = -3127.80342860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.20523647
PAW double counting = 5903.98569194 -5842.53906726
entropy T*S EENTRO = 0.02926137
eigenvalues EBANDS = -564.71497767
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50751966 eV
energy without entropy = -90.53678102 energy(sigma->0) = -90.51727344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.1298261E-02 (-0.2223319E-04)
number of electron 50.0000019 magnetization
augmentation part 2.0638411 magnetization
Broyden mixing:
rms(total) = 0.28185E-02 rms(broyden)= 0.28179E-02
rms(prec ) = 0.40421E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8270
6.0463 2.7935 2.4846 1.6174 1.0649 1.0649 1.0523 1.0523 0.8802 1.0203
1.0203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1158.69461291
-Hartree energ DENC = -3127.65446221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18866040
PAW double counting = 5899.29021677 -5837.84121323
entropy T*S EENTRO = 0.02922488
eigenvalues EBANDS = -564.85100863
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50881792 eV
energy without entropy = -90.53804280 energy(sigma->0) = -90.51855954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.1048697E-02 (-0.2349326E-04)
number of electron 50.0000019 magnetization
augmentation part 2.0647317 magnetization
Broyden mixing:
rms(total) = 0.15091E-02 rms(broyden)= 0.15066E-02
rms(prec ) = 0.22696E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8669
6.7659 3.0665 2.4638 1.9769 0.9666 0.9666 1.0833 1.0833 1.0303 1.0303
0.9846 0.9846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1158.69461291
-Hartree energ DENC = -3127.63209116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18481569
PAW double counting = 5897.32713006 -5835.87759589
entropy T*S EENTRO = 0.02909826
eigenvalues EBANDS = -564.87098768
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50986661 eV
energy without entropy = -90.53896487 energy(sigma->0) = -90.51956603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.4038497E-03 (-0.3271576E-05)
number of electron 50.0000019 magnetization
augmentation part 2.0647305 magnetization
Broyden mixing:
rms(total) = 0.12464E-02 rms(broyden)= 0.12462E-02
rms(prec ) = 0.17087E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9225
7.1667 3.4584 2.4012 2.4012 1.4716 1.0695 1.0695 1.1072 1.1072 0.9129
0.9129 0.9575 0.9575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1158.69461291
-Hartree energ DENC = -3127.58557512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18156030
PAW double counting = 5896.34997244 -5834.90049087
entropy T*S EENTRO = 0.02912484
eigenvalues EBANDS = -564.91462615
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51027046 eV
energy without entropy = -90.53939530 energy(sigma->0) = -90.51997874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.2742982E-03 (-0.5046410E-05)
number of electron 50.0000019 magnetization
augmentation part 2.0647194 magnetization
Broyden mixing:
rms(total) = 0.90569E-03 rms(broyden)= 0.90490E-03
rms(prec ) = 0.11688E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9344
7.4217 3.9670 2.6378 2.3197 1.7233 1.0219 1.0219 1.0181 1.0181 1.0894
1.0894 0.9541 0.9541 0.8450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1158.69461291
-Hartree energ DENC = -3127.56842870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18045748
PAW double counting = 5895.97962085 -5834.52979025
entropy T*S EENTRO = 0.02916307
eigenvalues EBANDS = -564.93133130
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51054476 eV
energy without entropy = -90.53970783 energy(sigma->0) = -90.52026578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.6050779E-04 (-0.9802397E-06)
number of electron 50.0000019 magnetization
augmentation part 2.0645508 magnetization
Broyden mixing:
rms(total) = 0.37032E-03 rms(broyden)= 0.37002E-03
rms(prec ) = 0.49423E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9183
7.5995 4.1400 2.5465 2.5465 1.6947 1.0640 1.0640 1.1103 1.1103 1.0123
1.0123 1.0413 1.0413 0.9284 0.8630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1158.69461291
-Hartree energ DENC = -3127.59578506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18239131
PAW double counting = 5896.61512752 -5835.16578470
entropy T*S EENTRO = 0.02916188
eigenvalues EBANDS = -564.90548032
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51060527 eV
energy without entropy = -90.53976715 energy(sigma->0) = -90.52032590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.3829984E-04 (-0.8283176E-06)
number of electron 50.0000019 magnetization
augmentation part 2.0644524 magnetization
Broyden mixing:
rms(total) = 0.20819E-03 rms(broyden)= 0.20765E-03
rms(prec ) = 0.29310E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9532
7.7461 4.7195 2.6491 2.6491 1.9940 1.4934 1.0124 1.0124 1.0403 1.0403
1.0516 1.0516 0.9280 0.9280 0.9678 0.9678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1158.69461291
-Hartree energ DENC = -3127.59009388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18213461
PAW double counting = 5896.54258744 -5835.09314836
entropy T*S EENTRO = 0.02915348
eigenvalues EBANDS = -564.91104097
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51064357 eV
energy without entropy = -90.53979705 energy(sigma->0) = -90.52036140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.2326575E-04 (-0.3213676E-06)
number of electron 50.0000019 magnetization
augmentation part 2.0644610 magnetization
Broyden mixing:
rms(total) = 0.26367E-03 rms(broyden)= 0.26362E-03
rms(prec ) = 0.33745E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9430
7.8564 4.9394 2.7527 2.7527 2.0962 1.5918 1.0332 1.0332 1.0923 1.0923
1.0029 1.0029 1.0258 1.0258 0.9355 0.9355 0.8616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1158.69461291
-Hartree energ DENC = -3127.58738679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18217297
PAW double counting = 5896.68974043 -5835.24019920
entropy T*S EENTRO = 0.02914778
eigenvalues EBANDS = -564.91390613
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51066683 eV
energy without entropy = -90.53981462 energy(sigma->0) = -90.52038276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 490
total energy-change (2. order) :-0.5565299E-05 (-0.6858268E-07)
number of electron 50.0000019 magnetization
augmentation part 2.0644610 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1158.69461291
-Hartree energ DENC = -3127.58598394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18205925
PAW double counting = 5896.62249460 -5835.17289579
entropy T*S EENTRO = 0.02915133
eigenvalues EBANDS = -564.91526195
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51067240 eV
energy without entropy = -90.53982373 energy(sigma->0) = -90.52038951
--------------------------------------------------------------------------------------------------------
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 -79.7189 2 -79.6148 3 -79.5734 4 -79.5066 5 -93.0658
6 -93.0809 7 -93.0621 8 -93.3172 9 -39.6733 10 -39.6332
11 -39.7014 12 -39.7504 13 -39.5875 14 -39.6224 15 -40.4269
16 -39.7380 17 -39.8120 18 -40.9066
E-fermi : -5.7651 XC(G=0): -2.5590 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3028 2.00000
2 -23.7850 2.00000
3 -23.6736 2.00000
4 -23.1114 2.00000
5 -14.3139 2.00000
6 -13.0907 2.00000
7 -12.9865 2.00000
8 -11.2302 2.00000
9 -10.6931 2.00000
10 -9.8845 2.00000
11 -9.6071 2.00000
12 -9.2609 2.00000
13 -9.1680 2.00000
14 -8.7964 2.00000
15 -8.5767 2.00000
16 -8.3666 2.00000
17 -8.1463 2.00000
18 -7.5041 2.00000
19 -7.4558 2.00000
20 -7.0474 2.00000
21 -6.9937 2.00000
22 -6.3452 2.00032
23 -6.1828 2.01188
24 -6.0086 2.07090
25 -5.9062 1.92341
26 0.0720 0.00000
27 0.2670 0.00000
28 0.4590 0.00000
29 0.6357 0.00000
30 0.8947 0.00000
31 1.3613 0.00000
32 1.4279 0.00000
33 1.4490 0.00000
34 1.5860 0.00000
35 1.6999 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3031 2.00000
2 -23.7856 2.00000
3 -23.6741 2.00000
4 -23.1119 2.00000
5 -14.3141 2.00000
6 -13.0910 2.00000
7 -12.9868 2.00000
8 -11.2308 2.00000
9 -10.6931 2.00000
10 -9.8838 2.00000
11 -9.6082 2.00000
12 -9.2622 2.00000
13 -9.1689 2.00000
14 -8.7956 2.00000
15 -8.5778 2.00000
16 -8.3666 2.00000
17 -8.1468 2.00000
18 -7.5050 2.00000
19 -7.4569 2.00000
20 -7.0481 2.00000
21 -6.9949 2.00000
22 -6.3459 2.00032
23 -6.1832 2.01180
24 -6.0067 2.07083
25 -5.9117 1.94166
26 0.2533 0.00000
27 0.2708 0.00000
28 0.4418 0.00000
29 0.6770 0.00000
30 0.8560 0.00000
31 1.0112 0.00000
32 1.4093 0.00000
33 1.4254 0.00000
34 1.5977 0.00000
35 1.7412 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3032 2.00000
2 -23.7856 2.00000
3 -23.6741 2.00000
4 -23.1119 2.00000
5 -14.3126 2.00000
6 -13.0955 2.00000
7 -12.9870 2.00000
8 -11.2215 2.00000
9 -10.6856 2.00000
10 -9.9055 2.00000
11 -9.6133 2.00000
12 -9.2704 2.00000
13 -9.1667 2.00000
14 -8.7979 2.00000
15 -8.5718 2.00000
16 -8.3338 2.00000
17 -8.1621 2.00000
18 -7.5009 2.00000
19 -7.4465 2.00000
20 -7.0484 2.00000
21 -6.9933 2.00000
22 -6.3416 2.00036
23 -6.2099 2.00727
24 -6.0205 2.07013
25 -5.8980 1.89358
26 0.1655 0.00000
27 0.3430 0.00000
28 0.4973 0.00000
29 0.6283 0.00000
30 0.9572 0.00000
31 1.2179 0.00000
32 1.2927 0.00000
33 1.4469 0.00000
34 1.6899 0.00000
35 1.7213 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3032 2.00000
2 -23.7855 2.00000
3 -23.6740 2.00000
4 -23.1120 2.00000
5 -14.3141 2.00000
6 -13.0909 2.00000
7 -12.9868 2.00000
8 -11.2307 2.00000
9 -10.6935 2.00000
10 -9.8848 2.00000
11 -9.6076 2.00000
12 -9.2613 2.00000
13 -9.1693 2.00000
14 -8.7965 2.00000
15 -8.5762 2.00000
16 -8.3671 2.00000
17 -8.1473 2.00000
18 -7.5048 2.00000
19 -7.4566 2.00000
20 -7.0487 2.00000
21 -6.9928 2.00000
22 -6.3460 2.00032
23 -6.1847 2.01150
24 -6.0090 2.07091
25 -5.9081 1.92997
26 0.2063 0.00000
27 0.2680 0.00000
28 0.5316 0.00000
29 0.6394 0.00000
30 0.8210 0.00000
31 0.8886 0.00000
32 1.3705 0.00000
33 1.5000 0.00000
34 1.6992 0.00000
35 1.8364 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3031 2.00000
2 -23.7856 2.00000
3 -23.6741 2.00000
4 -23.1118 2.00000
5 -14.3126 2.00000
6 -13.0955 2.00000
7 -12.9870 2.00000
8 -11.2213 2.00000
9 -10.6850 2.00000
10 -9.9045 2.00000
11 -9.6141 2.00000
12 -9.2713 2.00000
13 -9.1672 2.00000
14 -8.7967 2.00000
15 -8.5724 2.00000
16 -8.3332 2.00000
17 -8.1623 2.00000
18 -7.5008 2.00000
19 -7.4471 2.00000
20 -7.0484 2.00000
21 -6.9938 2.00000
22 -6.3410 2.00036
23 -6.2099 2.00727
24 -6.0177 2.07048
25 -5.9026 1.91077
26 0.2953 0.00000
27 0.4092 0.00000
28 0.5855 0.00000
29 0.6424 0.00000
30 0.8881 0.00000
31 0.9474 0.00000
32 1.3390 0.00000
33 1.4393 0.00000
34 1.5134 0.00000
35 1.6570 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3032 2.00000
2 -23.7855 2.00000
3 -23.6741 2.00000
4 -23.1119 2.00000
5 -14.3126 2.00000
6 -13.0956 2.00000
7 -12.9869 2.00000
8 -11.2213 2.00000
9 -10.6855 2.00000
10 -9.9056 2.00000
11 -9.6133 2.00000
12 -9.2703 2.00000
13 -9.1678 2.00000
14 -8.7977 2.00000
15 -8.5707 2.00000
16 -8.3338 2.00000
17 -8.1627 2.00000
18 -7.5008 2.00000
19 -7.4463 2.00000
20 -7.0486 2.00000
21 -6.9918 2.00000
22 -6.3415 2.00036
23 -6.2109 2.00712
24 -6.0199 2.07022
25 -5.8993 1.89857
26 0.2450 0.00000
27 0.4307 0.00000
28 0.4649 0.00000
29 0.6595 0.00000
30 0.9603 0.00000
31 1.0279 0.00000
32 1.2574 0.00000
33 1.4391 0.00000
34 1.5603 0.00000
35 1.6598 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3031 2.00000
2 -23.7855 2.00000
3 -23.6741 2.00000
4 -23.1119 2.00000
5 -14.3141 2.00000
6 -13.0910 2.00000
7 -12.9868 2.00000
8 -11.2308 2.00000
9 -10.6930 2.00000
10 -9.8839 2.00000
11 -9.6082 2.00000
12 -9.2622 2.00000
13 -9.1699 2.00000
14 -8.7954 2.00000
15 -8.5766 2.00000
16 -8.3665 2.00000
17 -8.1473 2.00000
18 -7.5050 2.00000
19 -7.4570 2.00000
20 -7.0484 2.00000
21 -6.9935 2.00000
22 -6.3457 2.00032
23 -6.1844 2.01156
24 -6.0060 2.07079
25 -5.9130 1.94573
26 0.2328 0.00000
27 0.3258 0.00000
28 0.5679 0.00000
29 0.7505 0.00000
30 0.8520 0.00000
31 0.9643 0.00000
32 1.2123 0.00000
33 1.3974 0.00000
34 1.5364 0.00000
35 1.6494 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3027 2.00000
2 -23.7852 2.00000
3 -23.6737 2.00000
4 -23.1115 2.00000
5 -14.3125 2.00000
6 -13.0953 2.00000
7 -12.9868 2.00000
8 -11.2208 2.00000
9 -10.6846 2.00000
10 -9.9042 2.00000
11 -9.6139 2.00000
12 -9.2708 2.00000
13 -9.1679 2.00000
14 -8.7961 2.00000
15 -8.5709 2.00000
16 -8.3328 2.00000
17 -8.1625 2.00000
18 -7.5003 2.00000
19 -7.4463 2.00000
20 -7.0480 2.00000
21 -6.9920 2.00000
22 -6.3405 2.00036
23 -6.2104 2.00719
24 -6.0166 2.07060
25 -5.9032 1.91315
26 0.3030 0.00000
27 0.4626 0.00000
28 0.5673 0.00000
29 0.6855 0.00000
30 0.9737 0.00000
31 1.0768 0.00000
32 1.2414 0.00000
33 1.3117 0.00000
34 1.5309 0.00000
35 1.6513 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
13.684 -16.767 -0.042 -0.021 0.006 0.052 0.026 -0.008
-16.767 20.574 0.053 0.027 -0.008 -0.067 -0.034 0.010
-0.042 0.053 -10.257 0.014 -0.043 12.671 -0.019 0.057
-0.021 0.027 0.014 -10.255 0.059 -0.019 12.668 -0.078
0.006 -0.008 -0.043 0.059 -10.351 0.057 -0.078 12.797
0.052 -0.067 12.671 -0.019 0.057 -15.572 0.025 -0.077
0.026 -0.034 -0.019 12.668 -0.078 0.025 -15.569 0.105
-0.008 0.010 0.057 -0.078 12.797 -0.077 0.105 -15.742
total augmentation occupancy for first ion, spin component: 1
3.019 0.578 0.147 0.074 -0.022 0.059 0.030 -0.009
0.578 0.141 0.135 0.068 -0.019 0.027 0.014 -0.004
0.147 0.135 2.278 -0.029 0.083 0.285 -0.019 0.058
0.074 0.068 -0.029 2.287 -0.124 -0.019 0.284 -0.082
-0.022 -0.019 0.083 -0.124 2.467 0.058 -0.082 0.414
0.059 0.027 0.285 -0.019 0.058 0.040 -0.006 0.017
0.030 0.014 -0.019 0.284 -0.082 -0.006 0.041 -0.023
-0.009 -0.004 0.058 -0.082 0.414 0.017 -0.023 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 132.05220 1303.73563 -277.09529 -69.06939 -106.07418 -722.45469
Hartree 843.69189 1724.75761 559.13817 -57.90836 -71.14871 -477.59324
E(xc) -204.76323 -204.02240 -205.14942 -0.08406 -0.17459 -0.64247
Local -1554.11362 -3585.65357 -872.52597 127.94400 173.12827 1178.45682
n-local 13.73383 14.86106 15.61286 1.19187 0.45572 0.53454
augment 7.76754 6.89431 7.89657 -0.23134 0.10553 0.63604
Kinetic 750.98936 733.52536 760.82105 -4.75967 4.51430 21.68492
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1089814 1.6310571 -3.7689741 -2.9169451 0.8063368 0.6219139
in kB -4.9811395 2.6132427 -6.0385648 -4.6734632 1.2918946 0.9964164
external PRESSURE = -2.8021539 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
-----------------------------------------------------------------------------------------------
-.436E+02 0.196E+03 0.673E+02 0.461E+02 -.213E+03 -.759E+02 -.233E+01 0.169E+02 0.847E+01 0.312E-03 -.103E-02 -.340E-03
-.140E+03 -.405E+02 0.146E+03 0.143E+03 0.407E+02 -.160E+03 -.253E+01 -.963E+00 0.139E+02 0.155E-03 0.740E-04 -.724E-04
0.737E+02 0.670E+02 -.203E+03 -.693E+02 -.727E+02 0.224E+03 -.441E+01 0.579E+01 -.205E+02 -.103E-03 0.251E-04 0.276E-03
0.119E+03 -.122E+03 0.336E+02 -.131E+03 0.126E+03 -.455E+02 0.130E+02 -.362E+01 0.119E+02 0.374E-03 0.289E-03 0.484E-03
0.118E+03 0.149E+03 -.100E+02 -.120E+03 -.150E+03 0.987E+01 0.230E+01 0.178E+01 0.260E+00 0.688E-03 -.196E-03 -.296E-03
-.173E+03 0.776E+02 0.383E+02 0.176E+03 -.781E+02 -.391E+02 -.317E+01 0.527E+00 0.737E+00 -.436E-03 -.685E-03 0.175E-03
0.104E+03 -.890E+02 -.139E+03 -.106E+03 0.906E+02 0.142E+03 0.167E+01 -.161E+01 -.261E+01 -.184E-03 -.139E-03 0.620E-03
-.651E+02 -.169E+03 0.623E+02 0.706E+02 0.169E+03 -.638E+02 -.615E+01 0.119E+00 0.179E+01 0.429E-03 0.417E-03 -.169E-03
0.107E+02 0.427E+02 -.271E+02 -.107E+02 -.454E+02 0.289E+02 0.525E-01 0.269E+01 -.176E+01 0.159E-04 -.700E-04 0.158E-05
0.457E+02 0.162E+02 0.276E+02 -.482E+02 -.161E+02 -.297E+02 0.247E+01 -.752E-01 0.197E+01 -.152E-04 -.366E-04 -.791E-05
-.307E+02 0.232E+02 0.420E+02 0.320E+02 -.246E+02 -.450E+02 -.118E+01 0.120E+01 0.282E+01 0.138E-04 -.768E-04 -.229E-04
-.461E+02 0.802E+01 -.288E+02 0.482E+02 -.803E+01 0.313E+02 -.209E+01 -.797E-01 -.237E+01 0.291E-04 -.350E-04 0.376E-04
0.513E+02 -.145E+02 -.138E+02 -.545E+02 0.150E+02 0.138E+02 0.316E+01 -.473E+00 -.500E-01 -.487E-04 -.706E-05 0.887E-04
-.879E+01 -.251E+02 -.486E+02 0.102E+02 0.264E+02 0.511E+02 -.142E+01 -.130E+01 -.253E+01 -.663E-05 0.292E-04 0.536E-04
-.144E+01 -.413E+02 0.172E+02 0.329E+01 0.447E+02 -.192E+02 -.252E+01 -.305E+01 0.221E+01 0.306E-04 0.858E-04 0.340E-04
-.447E+01 -.286E+02 0.465E+02 0.403E+01 0.298E+02 -.489E+02 -.104E-01 -.118E+01 0.285E+01 0.332E-04 0.809E-04 -.235E-04
-.374E+02 -.348E+02 -.190E+02 0.392E+02 0.364E+02 0.208E+02 -.201E+01 -.166E+01 -.176E+01 -.190E-04 0.599E-04 -.363E-05
0.309E+02 -.317E+02 -.330E+01 -.334E+02 0.301E+02 0.504E+01 0.298E+01 0.285E+01 -.233E+01 0.601E-04 0.225E-03 -.366E-05
-----------------------------------------------------------------------------------------------
0.215E+01 -.179E+02 -.129E+02 0.497E-13 0.426E-13 0.391E-13 -.216E+01 0.179E+02 0.129E+02 0.133E-02 -.994E-03 0.832E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70045 2.27384 4.90976 0.164639 -0.094716 -0.117864
5.55696 4.72892 4.14603 0.754549 -0.715826 -0.211254
3.23085 3.53232 6.76209 -0.039017 0.038414 0.161508
3.54142 5.78596 5.29520 0.392164 -0.322219 -0.036499
3.30281 2.23523 5.75783 -0.176067 0.012423 0.130245
5.99077 3.19582 4.48883 -0.090553 0.077913 -0.073737
2.94010 5.15343 6.69619 0.109385 -0.101748 -0.186905
4.96216 6.19880 4.45500 -0.670346 -0.159235 0.292180
3.28068 0.99523 6.57160 0.031991 -0.016293 0.054912
2.14462 2.27297 4.82425 0.007770 -0.011525 -0.098787
6.53255 2.64372 3.23759 0.185961 -0.215940 -0.132920
6.97314 3.22511 5.60572 0.051532 -0.083917 0.046890
1.47183 5.38135 6.71340 0.006222 0.047609 -0.052560
3.60795 5.76892 7.87487 0.017725 0.013174 -0.021258
3.76232 8.02012 4.60274 -0.660725 0.369131 0.295308
4.90947 6.80344 3.07231 -0.444205 -0.042845 0.479639
5.90232 6.98733 5.30610 -0.167610 -0.036131 0.066831
3.29044 7.52268 4.99106 0.526585 1.241733 -0.595731
-----------------------------------------------------------------------------------
total drift: -0.002699 -0.006536 -0.008870
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.5106724001 eV
energy without entropy= -90.5398237313 energy(sigma->0) = -90.52038951
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.978 0.005 4.219
2 1.234 2.999 0.005 4.238
3 1.238 2.971 0.005 4.214
4 1.237 2.963 0.005 4.205
5 0.673 0.964 0.311 1.948
6 0.673 0.966 0.316 1.955
7 0.672 0.954 0.303 1.929
8 0.670 0.931 0.297 1.899
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.154 0.001 0.000 0.155
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.149 0.001 0.000 0.149
17 0.151 0.001 0.000 0.152
18 0.146 0.002 0.000 0.148
--------------------------------------------------
tot 9.15 15.74 1.25 26.13
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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): 160.683
User time (sec): 159.768
System time (sec): 0.916
Elapsed time (sec): 160.852
Maximum memory used (kb): 885072.
Average memory used (kb): N/A
Minor page faults: 182486
Major page faults: 0
Voluntary context switches: 5240