iterations/neb0_image06_iter284_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 09:45:43
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 0.468 0.259 0.486- 6 1.64 5 1.65
2 0.588 0.494 0.542- 6 1.66 8 1.67
3 0.243 0.354 0.630- 7 1.65 5 1.65
4 0.331 0.572 0.521- 7 1.63 8 1.76
5 0.322 0.228 0.557- 9 1.48 10 1.49 3 1.65 1 1.65
6 0.608 0.344 0.474- 11 1.49 12 1.49 1 1.64 2 1.66
7 0.271 0.513 0.660- 14 1.48 13 1.49 4 1.63 3 1.65
8 0.495 0.611 0.470- 16 1.47 17 1.52 2 1.67 4 1.76
9 0.343 0.130 0.666- 5 1.48
10 0.240 0.172 0.445- 5 1.49
11 0.636 0.365 0.330- 6 1.49
12 0.718 0.275 0.547- 6 1.49
13 0.146 0.572 0.716- 7 1.49
14 0.378 0.545 0.757- 7 1.48
15 0.410 0.776 0.482-
16 0.473 0.602 0.324- 8 1.47
17 0.597 0.723 0.470- 8 1.52
18 0.344 0.739 0.454-
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)
0.468183410 0.258771690 0.486466210
0.588451960 0.493840290 0.542477820
0.243413880 0.353729350 0.629792780
0.330940340 0.572402020 0.520543620
0.321771120 0.227840360 0.557018340
0.607917370 0.343778340 0.474467380
0.270557300 0.513252160 0.660152980
0.494713190 0.610705570 0.469527800
0.343101160 0.129747380 0.665971170
0.240125090 0.172263810 0.445413210
0.636141670 0.364504150 0.329823440
0.717977880 0.274830410 0.547322330
0.145539000 0.572443400 0.716239170
0.378093800 0.544689730 0.756569130
0.409508780 0.776414440 0.481595110
0.472707000 0.601830730 0.324390590
0.597439030 0.722776900 0.469571660
0.343504120 0.738697510 0.453715650
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)
0.46818341 0.25877169 0.48646621
0.58845196 0.49384029 0.54247782
0.24341388 0.35372935 0.62979278
0.33094034 0.57240202 0.52054362
0.32177112 0.22784036 0.55701834
0.60791737 0.34377834 0.47446738
0.27055730 0.51325216 0.66015298
0.49471319 0.61070557 0.46952780
0.34310116 0.12974738 0.66597117
0.24012509 0.17226381 0.44541321
0.63614167 0.36450415 0.32982344
0.71797788 0.27483041 0.54732233
0.14553900 0.57244340 0.71623917
0.37809380 0.54468973 0.75656913
0.40950878 0.77641444 0.48159511
0.47270700 0.60183073 0.32439059
0.59743903 0.72277690 0.46957166
0.34350412 0.73869751 0.45371565
position of ions in cartesian coordinates (Angst):
4.68183410 2.58771690 4.86466210
5.88451960 4.93840290 5.42477820
2.43413880 3.53729350 6.29792780
3.30940340 5.72402020 5.20543620
3.21771120 2.27840360 5.57018340
6.07917370 3.43778340 4.74467380
2.70557300 5.13252160 6.60152980
4.94713190 6.10705570 4.69527800
3.43101160 1.29747380 6.65971170
2.40125090 1.72263810 4.45413210
6.36141670 3.64504150 3.29823440
7.17977880 2.74830410 5.47322330
1.45539000 5.72443400 7.16239170
3.78093800 5.44689730 7.56569130
4.09508780 7.76414440 4.81595110
4.72707000 6.01830730 3.24390590
5.97439030 7.22776900 4.69571660
3.43504120 7.38697510 4.53715650
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 4059 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3747781E+03 (-0.1432354E+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 = 1187.76052780
-Hartree energ DENC = -2980.09365577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.75640101
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00266542
eigenvalues EBANDS = -266.37261720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.77813924 eV
energy without entropy = 374.77547382 energy(sigma->0) = 374.77725077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3686926E+03 (-0.3562204E+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 = 1187.76052780
-Hartree energ DENC = -2980.09365577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.75640101
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144961
eigenvalues EBANDS = -635.06401008
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6.08553055 eV
energy without entropy = 6.08408094 energy(sigma->0) = 6.08504735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1005011E+03 (-0.1000869E+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 = 1187.76052780
-Hartree energ DENC = -2980.09365577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.75640101
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02757008
eigenvalues EBANDS = -735.59126327
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.41560217 eV
energy without entropy = -94.44317225 energy(sigma->0) = -94.42479220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4629800E+01 (-0.4611319E+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 = 1187.76052780
-Hartree energ DENC = -2980.09365577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.75640101
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02486366
eigenvalues EBANDS = -740.21835684
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.04540216 eV
energy without entropy = -99.07026582 energy(sigma->0) = -99.05369005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9321669E-01 (-0.9316161E-01)
number of electron 50.0000030 magnetization
augmentation part 2.6633433 magnetization
Broyden mixing:
rms(total) = 0.22217E+01 rms(broyden)= 0.22208E+01
rms(prec ) = 0.27245E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1187.76052780
-Hartree energ DENC = -2980.09365577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.75640101
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02487055
eigenvalues EBANDS = -740.31158042
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.13861885 eV
energy without entropy = -99.16348940 energy(sigma->0) = -99.14690904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8385533E+01 (-0.2974229E+01)
number of electron 50.0000023 magnetization
augmentation part 2.0844097 magnetization
Broyden mixing:
rms(total) = 0.11579E+01 rms(broyden)= 0.11575E+01
rms(prec ) = 0.12914E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1755
1.1755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1187.76052780
-Hartree energ DENC = -3080.70969836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.35013613
PAW double counting = 3104.19743480 -3042.50655207
entropy T*S EENTRO = 0.01568294
eigenvalues EBANDS = -636.49576800
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75308556 eV
energy without entropy = -90.76876850 energy(sigma->0) = -90.75831321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8305793E+00 (-0.1645694E+00)
number of electron 50.0000021 magnetization
augmentation part 2.0060496 magnetization
Broyden mixing:
rms(total) = 0.48137E+00 rms(broyden)= 0.48131E+00
rms(prec ) = 0.58828E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2823
1.1073 1.4573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1187.76052780
-Hartree energ DENC = -3106.10445407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.32362273
PAW double counting = 4705.39853022 -4643.77506296
entropy T*S EENTRO = 0.01629426
eigenvalues EBANDS = -612.17711539
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92250623 eV
energy without entropy = -89.93880049 energy(sigma->0) = -89.92793765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3885962E+00 (-0.5921820E-01)
number of electron 50.0000023 magnetization
augmentation part 2.0294866 magnetization
Broyden mixing:
rms(total) = 0.15716E+00 rms(broyden)= 0.15715E+00
rms(prec ) = 0.22016E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4637
2.1820 1.1045 1.1045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1187.76052780
-Hartree energ DENC = -3122.80463325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.59463174
PAW double counting = 5471.03966392 -5409.40727915
entropy T*S EENTRO = 0.01710148
eigenvalues EBANDS = -596.36907373
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.53391000 eV
energy without entropy = -89.55101147 energy(sigma->0) = -89.53961049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8586208E-01 (-0.1215040E-01)
number of electron 50.0000023 magnetization
augmentation part 2.0293705 magnetization
Broyden mixing:
rms(total) = 0.43574E-01 rms(broyden)= 0.43554E-01
rms(prec ) = 0.88824E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5310
2.3897 1.0815 1.0815 1.5711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1187.76052780
-Hartree energ DENC = -3139.17039596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56166304
PAW double counting = 5750.61803540 -5689.03834274
entropy T*S EENTRO = 0.01710087
eigenvalues EBANDS = -580.83178752
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.44804792 eV
energy without entropy = -89.46514878 energy(sigma->0) = -89.45374821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1014428E-01 (-0.4280410E-02)
number of electron 50.0000023 magnetization
augmentation part 2.0193737 magnetization
Broyden mixing:
rms(total) = 0.30944E-01 rms(broyden)= 0.30932E-01
rms(prec ) = 0.56028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6560
2.5081 2.5081 0.9596 1.1522 1.1522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1187.76052780
-Hartree energ DENC = -3148.52105336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92352730
PAW double counting = 5769.38408135 -5707.81584982
entropy T*S EENTRO = 0.01694681
eigenvalues EBANDS = -571.82123490
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.43790363 eV
energy without entropy = -89.45485044 energy(sigma->0) = -89.44355257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4091245E-02 (-0.1196715E-02)
number of electron 50.0000023 magnetization
augmentation part 2.0268896 magnetization
Broyden mixing:
rms(total) = 0.16888E-01 rms(broyden)= 0.16878E-01
rms(prec ) = 0.32825E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5571
2.6844 2.1841 1.0055 1.1905 1.1389 1.1389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1187.76052780
-Hartree energ DENC = -3150.64824768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86405590
PAW double counting = 5682.43120241 -5620.81823427
entropy T*S EENTRO = 0.01716881
eigenvalues EBANDS = -569.68361903
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.44199488 eV
energy without entropy = -89.45916369 energy(sigma->0) = -89.44771782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1299389E-02 (-0.2787590E-03)
number of electron 50.0000023 magnetization
augmentation part 2.0245634 magnetization
Broyden mixing:
rms(total) = 0.96640E-02 rms(broyden)= 0.96623E-02
rms(prec ) = 0.22087E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6670
3.1179 2.5096 1.7855 1.1207 1.1207 0.9409 1.0739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1187.76052780
-Hartree energ DENC = -3153.07850118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96196576
PAW double counting = 5706.76922196 -5645.16147131
entropy T*S EENTRO = 0.01717684
eigenvalues EBANDS = -567.34736531
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.44329427 eV
energy without entropy = -89.46047110 energy(sigma->0) = -89.44901988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.4727212E-02 (-0.2726745E-03)
number of electron 50.0000023 magnetization
augmentation part 2.0239086 magnetization
Broyden mixing:
rms(total) = 0.76658E-02 rms(broyden)= 0.76612E-02
rms(prec ) = 0.13201E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6578
3.2766 2.3554 2.3554 0.9460 1.1425 1.1425 1.0219 1.0219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1187.76052780
-Hartree energ DENC = -3155.14629007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97672435
PAW double counting = 5698.31328170 -5636.69502460
entropy T*S EENTRO = 0.01725244
eigenvalues EBANDS = -565.30964430
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.44802148 eV
energy without entropy = -89.46527392 energy(sigma->0) = -89.45377229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.2076123E-02 (-0.6012053E-04)
number of electron 50.0000023 magnetization
augmentation part 2.0245514 magnetization
Broyden mixing:
rms(total) = 0.38157E-02 rms(broyden)= 0.38139E-02
rms(prec ) = 0.80991E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8036
4.8136 2.5550 2.3325 0.9164 1.0831 1.1866 1.1866 1.0793 1.0793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1187.76052780
-Hartree energ DENC = -3155.68273798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98552919
PAW double counting = 5701.38557150 -5639.76790744
entropy T*S EENTRO = 0.01727731
eigenvalues EBANDS = -564.78350918
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.45009760 eV
energy without entropy = -89.46737492 energy(sigma->0) = -89.45585671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.3134583E-02 (-0.7121864E-04)
number of electron 50.0000023 magnetization
augmentation part 2.0233905 magnetization
Broyden mixing:
rms(total) = 0.34505E-02 rms(broyden)= 0.34477E-02
rms(prec ) = 0.55234E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8329
5.5922 2.7488 2.1331 1.7198 1.1192 1.1192 0.9321 0.9321 1.0163 1.0163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1187.76052780
-Hartree energ DENC = -3156.30347337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99135005
PAW double counting = 5704.88312130 -5643.26855283
entropy T*S EENTRO = 0.01724702
eigenvalues EBANDS = -564.16860336
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.45323219 eV
energy without entropy = -89.47047920 energy(sigma->0) = -89.45898119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1537870E-02 (-0.1759622E-04)
number of electron 50.0000023 magnetization
augmentation part 2.0238922 magnetization
Broyden mixing:
rms(total) = 0.13469E-02 rms(broyden)= 0.13462E-02
rms(prec ) = 0.26851E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9429
6.4756 3.0357 2.5062 1.9194 1.0854 1.0854 1.1443 1.1443 1.1225 0.9265
0.9265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1187.76052780
-Hartree energ DENC = -3156.25060878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98022753
PAW double counting = 5703.09705889 -5641.48087722
entropy T*S EENTRO = 0.01727105
eigenvalues EBANDS = -564.21352051
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.45477006 eV
energy without entropy = -89.47204111 energy(sigma->0) = -89.46052707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.1148080E-02 (-0.2216941E-04)
number of electron 50.0000023 magnetization
augmentation part 2.0241027 magnetization
Broyden mixing:
rms(total) = 0.19882E-02 rms(broyden)= 0.19871E-02
rms(prec ) = 0.26361E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9571
6.8766 3.3535 2.4657 2.1924 1.4498 1.0377 1.0377 1.0932 1.0932 0.9160
0.9848 0.9848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1187.76052780
-Hartree energ DENC = -3156.28576618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97910178
PAW double counting = 5704.38737521 -5642.77115224
entropy T*S EENTRO = 0.01727303
eigenvalues EBANDS = -564.17842873
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.45591814 eV
energy without entropy = -89.47319116 energy(sigma->0) = -89.46167581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.3003387E-03 (-0.3893866E-05)
number of electron 50.0000023 magnetization
augmentation part 2.0239521 magnetization
Broyden mixing:
rms(total) = 0.91871E-03 rms(broyden)= 0.91832E-03
rms(prec ) = 0.12270E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9582
7.2346 3.7750 2.6234 2.0919 1.6950 1.0624 1.0624 1.0968 1.0968 0.9049
0.9049 0.9543 0.9543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1187.76052780
-Hartree energ DENC = -3156.25969546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97784551
PAW double counting = 5703.68521042 -5642.06890774
entropy T*S EENTRO = 0.01725301
eigenvalues EBANDS = -564.20360321
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.45621847 eV
energy without entropy = -89.47347148 energy(sigma->0) = -89.46196948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.8406285E-04 (-0.2487021E-05)
number of electron 50.0000023 magnetization
augmentation part 2.0238549 magnetization
Broyden mixing:
rms(total) = 0.44475E-03 rms(broyden)= 0.44410E-03
rms(prec ) = 0.64409E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9684
7.4527 3.9944 2.6115 2.2545 1.6544 1.0728 1.0728 1.1576 1.1576 1.0381
0.9314 0.9314 1.1142 1.1142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1187.76052780
-Hartree energ DENC = -3156.26731435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97860390
PAW double counting = 5703.91977341 -5642.30350530
entropy T*S EENTRO = 0.01725272
eigenvalues EBANDS = -564.19679192
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.45630254 eV
energy without entropy = -89.47355526 energy(sigma->0) = -89.46205345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.8288424E-04 (-0.1135126E-05)
number of electron 50.0000023 magnetization
augmentation part 2.0238370 magnetization
Broyden mixing:
rms(total) = 0.27695E-03 rms(broyden)= 0.27661E-03
rms(prec ) = 0.39997E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9893
7.7440 4.4927 2.6130 2.6130 1.7890 1.0658 1.0658 1.0493 1.0493 1.2657
1.1422 1.1422 0.9822 0.9130 0.9130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1187.76052780
-Hartree energ DENC = -3156.24753795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97781409
PAW double counting = 5703.32134894 -5641.70518017
entropy T*S EENTRO = 0.01726585
eigenvalues EBANDS = -564.21577518
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.45638542 eV
energy without entropy = -89.47365127 energy(sigma->0) = -89.46214070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3195060E-04 (-0.4290677E-06)
number of electron 50.0000023 magnetization
augmentation part 2.0238482 magnetization
Broyden mixing:
rms(total) = 0.29323E-03 rms(broyden)= 0.29317E-03
rms(prec ) = 0.38149E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9445
7.8119 4.5366 2.6398 2.6398 1.7794 1.5902 1.0121 1.0121 1.0732 1.0732
1.1133 1.1133 0.9055 0.9055 0.9535 0.9535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1187.76052780
-Hartree energ DENC = -3156.24112849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97755515
PAW double counting = 5703.10699670 -5641.49063119
entropy T*S EENTRO = 0.01726547
eigenvalues EBANDS = -564.22215401
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.45641737 eV
energy without entropy = -89.47368284 energy(sigma->0) = -89.46217253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1047451E-04 (-0.1221591E-06)
number of electron 50.0000023 magnetization
augmentation part 2.0238432 magnetization
Broyden mixing:
rms(total) = 0.13213E-03 rms(broyden)= 0.13209E-03
rms(prec ) = 0.18004E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9963
7.9276 4.8281 2.9067 2.7973 1.9248 1.9248 1.1556 1.1556 1.1455 1.1455
1.1025 1.1025 1.0325 1.0325 0.9126 0.9126 0.9299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1187.76052780
-Hartree energ DENC = -3156.24514275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97781403
PAW double counting = 5703.26702072 -5641.65065908
entropy T*S EENTRO = 0.01725838
eigenvalues EBANDS = -564.21839814
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.45642785 eV
energy without entropy = -89.47368622 energy(sigma->0) = -89.46218064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.9378764E-05 (-0.2576571E-06)
number of electron 50.0000023 magnetization
augmentation part 2.0238432 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1187.76052780
-Hartree energ DENC = -3156.24791654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97794287
PAW double counting = 5703.27957777 -5641.66323520
entropy T*S EENTRO = 0.01725274
eigenvalues EBANDS = -564.21573785
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.45643723 eV
energy without entropy = -89.47368996 energy(sigma->0) = -89.46218814
--------------------------------------------------------------------------------------------------------
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 -79.7035 2 -79.5785 3 -79.7055 4 -79.4486 5 -93.1442
6 -93.0974 7 -93.0204 8 -93.4183 9 -39.5699 10 -39.6181
11 -39.6516 12 -39.7387 13 -39.8280 14 -39.5151 15 -41.4713
16 -39.5833 17 -39.6590 18 -41.6468
E-fermi : -5.6098 XC(G=0): -2.5489 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2602 2.00000
2 -23.7786 2.00000
3 -23.6147 2.00000
4 -23.1010 2.00000
5 -14.1817 2.00000
6 -13.3831 2.00000
7 -12.7687 2.00000
8 -11.3918 2.00000
9 -10.6151 2.00000
10 -10.1066 2.00000
11 -9.7955 2.00000
12 -9.3645 2.00000
13 -9.0587 2.00000
14 -8.6677 2.00000
15 -8.4977 2.00000
16 -8.2931 2.00000
17 -7.9425 2.00000
18 -7.7420 2.00000
19 -7.3237 2.00000
20 -7.0218 2.00000
21 -6.7102 2.00000
22 -6.4160 2.00000
23 -6.2977 2.00001
24 -5.9924 2.02097
25 -5.7677 1.97465
26 -0.3064 -0.00000
27 0.0533 0.00000
28 0.4165 0.00000
29 0.5103 0.00000
30 0.7339 0.00000
31 1.0176 0.00000
32 1.3762 0.00000
33 1.5695 0.00000
34 1.6821 0.00000
35 1.7934 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2608 2.00000
2 -23.7789 2.00000
3 -23.6152 2.00000
4 -23.1015 2.00000
5 -14.1819 2.00000
6 -13.3834 2.00000
7 -12.7691 2.00000
8 -11.3919 2.00000
9 -10.6153 2.00000
10 -10.1068 2.00000
11 -9.7959 2.00000
12 -9.3631 2.00000
13 -9.0638 2.00000
14 -8.6688 2.00000
15 -8.4985 2.00000
16 -8.2906 2.00000
17 -7.9433 2.00000
18 -7.7427 2.00000
19 -7.3239 2.00000
20 -7.0232 2.00000
21 -6.7110 2.00000
22 -6.4173 2.00000
23 -6.2982 2.00001
24 -5.9930 2.02080
25 -5.7696 1.97946
26 -0.2965 -0.00000
27 0.1107 0.00000
28 0.3865 0.00000
29 0.6514 0.00000
30 0.7424 0.00000
31 0.9775 0.00000
32 1.2185 0.00000
33 1.6139 0.00000
34 1.6822 0.00000
35 1.7341 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2607 2.00000
2 -23.7791 2.00000
3 -23.6153 2.00000
4 -23.1014 2.00000
5 -14.1796 2.00000
6 -13.3882 2.00000
7 -12.7695 2.00000
8 -11.3846 2.00000
9 -10.6112 2.00000
10 -10.1157 2.00000
11 -9.7963 2.00000
12 -9.3758 2.00000
13 -9.0576 2.00000
14 -8.6716 2.00000
15 -8.4871 2.00000
16 -8.2831 2.00000
17 -7.9472 2.00000
18 -7.7428 2.00000
19 -7.3262 2.00000
20 -7.0244 2.00000
21 -6.7084 2.00000
22 -6.4157 2.00000
23 -6.3047 2.00001
24 -5.9943 2.02038
25 -5.7692 1.97850
26 -0.2801 0.00000
27 0.1958 0.00000
28 0.4147 0.00000
29 0.5744 0.00000
30 0.8423 0.00000
31 0.9583 0.00000
32 1.0760 0.00000
33 1.3177 0.00000
34 1.7217 0.00000
35 1.8628 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2606 2.00000
2 -23.7790 2.00000
3 -23.6153 2.00000
4 -23.1015 2.00000
5 -14.1820 2.00000
6 -13.3833 2.00000
7 -12.7690 2.00000
8 -11.3922 2.00000
9 -10.6156 2.00000
10 -10.1067 2.00000
11 -9.7962 2.00000
12 -9.3649 2.00000
13 -9.0590 2.00000
14 -8.6684 2.00000
15 -8.4982 2.00000
16 -8.2934 2.00000
17 -7.9433 2.00000
18 -7.7426 2.00000
19 -7.3243 2.00000
20 -7.0228 2.00000
21 -6.7109 2.00000
22 -6.4151 2.00000
23 -6.2995 2.00001
24 -5.9935 2.02061
25 -5.7694 1.97896
26 -0.3083 -0.00000
27 0.1008 0.00000
28 0.5199 0.00000
29 0.5343 0.00000
30 0.6694 0.00000
31 0.8894 0.00000
32 1.3335 0.00000
33 1.5186 0.00000
34 1.6359 0.00000
35 1.8344 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2606 2.00000
2 -23.7791 2.00000
3 -23.6153 2.00000
4 -23.1014 2.00000
5 -14.1795 2.00000
6 -13.3882 2.00000
7 -12.7695 2.00000
8 -11.3844 2.00000
9 -10.6110 2.00000
10 -10.1155 2.00000
11 -9.7963 2.00000
12 -9.3739 2.00000
13 -9.0622 2.00000
14 -8.6722 2.00000
15 -8.4872 2.00000
16 -8.2803 2.00000
17 -7.9473 2.00000
18 -7.7425 2.00000
19 -7.3257 2.00000
20 -7.0246 2.00000
21 -6.7084 2.00000
22 -6.4164 2.00000
23 -6.3048 2.00001
24 -5.9943 2.02038
25 -5.7700 1.98053
26 -0.2787 0.00000
27 0.3217 0.00000
28 0.3696 0.00000
29 0.6797 0.00000
30 0.7858 0.00000
31 1.0158 0.00000
32 1.2084 0.00000
33 1.3306 0.00000
34 1.4215 0.00000
35 1.6896 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2605 2.00000
2 -23.7791 2.00000
3 -23.6153 2.00000
4 -23.1014 2.00000
5 -14.1796 2.00000
6 -13.3882 2.00000
7 -12.7694 2.00000
8 -11.3847 2.00000
9 -10.6112 2.00000
10 -10.1156 2.00000
11 -9.7966 2.00000
12 -9.3757 2.00000
13 -9.0575 2.00000
14 -8.6717 2.00000
15 -8.4870 2.00000
16 -8.2829 2.00000
17 -7.9472 2.00000
18 -7.7425 2.00000
19 -7.3262 2.00000
20 -7.0243 2.00000
21 -6.7083 2.00000
22 -6.4143 2.00000
23 -6.3059 2.00001
24 -5.9949 2.02021
25 -5.7699 1.98040
26 -0.2946 -0.00000
27 0.2470 0.00000
28 0.5453 0.00000
29 0.5772 0.00000
30 0.8205 0.00000
31 0.8959 0.00000
32 1.1058 0.00000
33 1.2646 0.00000
34 1.5963 0.00000
35 1.6426 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2607 2.00000
2 -23.7789 2.00000
3 -23.6152 2.00000
4 -23.1015 2.00000
5 -14.1819 2.00000
6 -13.3833 2.00000
7 -12.7690 2.00000
8 -11.3919 2.00000
9 -10.6153 2.00000
10 -10.1066 2.00000
11 -9.7961 2.00000
12 -9.3630 2.00000
13 -9.0638 2.00000
14 -8.6689 2.00000
15 -8.4985 2.00000
16 -8.2905 2.00000
17 -7.9432 2.00000
18 -7.7423 2.00000
19 -7.3238 2.00000
20 -7.0231 2.00000
21 -6.7109 2.00000
22 -6.4157 2.00000
23 -6.2992 2.00001
24 -5.9936 2.02058
25 -5.7704 1.98146
26 -0.3105 -0.00000
27 0.1368 0.00000
28 0.4624 0.00000
29 0.6849 0.00000
30 0.7844 0.00000
31 0.9364 0.00000
32 1.2982 0.00000
33 1.4256 0.00000
34 1.5491 0.00000
35 1.6717 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2603 2.00000
2 -23.7786 2.00000
3 -23.6148 2.00000
4 -23.1011 2.00000
5 -14.1793 2.00000
6 -13.3880 2.00000
7 -12.7694 2.00000
8 -11.3841 2.00000
9 -10.6106 2.00000
10 -10.1152 2.00000
11 -9.7963 2.00000
12 -9.3734 2.00000
13 -9.0619 2.00000
14 -8.6718 2.00000
15 -8.4868 2.00000
16 -8.2796 2.00000
17 -7.9468 2.00000
18 -7.7418 2.00000
19 -7.3251 2.00000
20 -7.0240 2.00000
21 -6.7078 2.00000
22 -6.4143 2.00000
23 -6.3049 2.00001
24 -5.9941 2.02043
25 -5.7704 1.98160
26 -0.2987 -0.00000
27 0.3441 0.00000
28 0.4432 0.00000
29 0.6970 0.00000
30 0.8635 0.00000
31 0.9861 0.00000
32 1.2680 0.00000
33 1.3693 0.00000
34 1.4652 0.00000
35 1.5026 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
13.683 -16.766 -0.027 -0.028 0.000 0.034 0.036 -0.000
-16.766 20.573 0.035 0.036 -0.000 -0.044 -0.046 0.001
-0.027 0.035 -10.254 0.007 -0.052 12.667 -0.009 0.069
-0.028 0.036 0.007 -10.239 0.043 -0.009 12.647 -0.057
0.000 -0.000 -0.052 0.043 -10.362 0.069 -0.057 12.811
0.034 -0.044 12.667 -0.009 0.069 -15.568 0.013 -0.092
0.036 -0.046 -0.009 12.647 -0.057 0.013 -15.541 0.077
-0.000 0.001 0.069 -0.057 12.811 -0.092 0.077 -15.761
total augmentation occupancy for first ion, spin component: 1
3.008 0.572 0.095 0.093 -0.001 0.038 0.038 -0.001
0.572 0.139 0.089 0.092 -0.003 0.018 0.017 -0.001
0.095 0.089 2.271 -0.029 0.118 0.281 -0.013 0.073
0.093 0.092 -0.029 2.253 -0.068 -0.013 0.264 -0.056
-0.001 -0.003 0.118 -0.068 2.483 0.073 -0.056 0.429
0.038 0.018 0.281 -0.013 0.073 0.040 -0.004 0.021
0.038 0.017 -0.013 0.264 -0.056 -0.004 0.036 -0.016
-0.001 -0.001 0.073 -0.056 0.429 0.021 -0.016 0.082
------------------------ 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 697.11778 1107.20530 -616.56468 49.22972 -30.80761 -487.46954
Hartree 1282.06771 1595.09070 279.08891 26.00324 -30.02105 -317.35418
E(xc) -204.04682 -203.83991 -205.03112 0.00888 0.00598 -0.37261
Local -2548.56690 -3266.38690 -256.39060 -73.66244 64.80933 792.32214
n-local 16.14201 13.51697 17.16354 0.98086 -0.56191 -0.04632
augment 6.71881 7.22502 7.65056 -0.16538 -0.19897 0.40368
Kinetic 736.35949 742.16288 764.50992 -3.64453 -4.99327 13.45365
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.6748676 2.5071169 -2.0404184 -1.2496556 -1.7674957 0.9368268
in kB -10.6943215 4.0168459 -3.2691122 -2.0021699 -2.8318416 1.5009626
external PRESSURE = -3.3155292 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
-----------------------------------------------------------------------------------------------
-.456E+02 0.179E+03 0.924E+02 0.457E+02 -.190E+03 -.104E+03 -.403E+00 0.113E+02 0.119E+02 0.147E-03 -.100E-03 -.218E-03
-.203E+03 -.713E+02 -.997E+02 0.217E+03 0.783E+02 0.124E+03 -.147E+02 -.729E+01 -.251E+02 -.195E-03 -.164E-03 -.768E-03
0.191E+03 0.860E+02 -.112E+03 -.211E+03 -.928E+02 0.120E+03 0.203E+02 0.670E+01 -.754E+01 -.324E-03 -.249E-03 0.131E-03
0.132E+03 -.129E+03 0.830E+02 -.143E+03 0.133E+03 -.104E+03 0.127E+02 -.417E+01 0.206E+02 0.276E-04 0.266E-03 -.525E-03
0.766E+02 0.162E+03 -.262E+01 -.780E+02 -.166E+03 0.316E+01 0.153E+01 0.422E+01 -.660E+00 0.486E-04 0.327E-03 0.957E-04
-.170E+03 0.787E+02 0.678E+02 0.172E+03 -.785E+02 -.693E+02 -.224E+01 -.151E+00 0.162E+01 -.157E-03 -.983E-03 -.466E-03
0.949E+02 -.873E+02 -.160E+03 -.923E+02 0.895E+02 0.163E+03 -.244E+01 -.245E+01 -.188E+01 -.102E-03 -.457E-03 -.192E-03
-.567E+02 -.147E+03 0.812E+02 0.628E+02 0.145E+03 -.891E+02 -.652E+01 0.801E+00 0.757E+01 -.650E-03 0.554E-03 -.509E-03
0.122E+01 0.412E+02 -.352E+02 -.727E+00 -.434E+02 0.376E+02 -.451E+00 0.209E+01 -.237E+01 -.252E-05 -.349E-04 0.215E-04
0.325E+02 0.298E+02 0.335E+02 -.343E+02 -.308E+02 -.357E+02 0.169E+01 0.119E+01 0.240E+01 0.161E-04 -.216E-04 -.221E-04
-.256E+02 0.465E+01 0.514E+02 0.262E+02 -.435E+01 -.545E+02 -.585E+00 -.463E+00 0.309E+01 0.505E-05 -.371E-04 -.503E-04
-.431E+02 0.263E+02 -.156E+02 0.454E+02 -.278E+02 0.172E+02 -.236E+01 0.146E+01 -.157E+01 0.273E-04 -.401E-04 -.194E-04
0.405E+02 -.237E+02 -.282E+02 -.432E+02 0.249E+02 0.290E+02 0.261E+01 -.124E+01 -.129E+01 -.270E-04 -.451E-05 0.470E-04
-.169E+02 -.179E+02 -.531E+02 0.193E+02 0.183E+02 0.556E+02 -.233E+01 -.742E+00 -.204E+01 0.108E-04 0.227E-04 0.745E-04
-.925E+01 -.484E+02 -.314E+00 0.113E+02 0.517E+02 0.115E+01 -.312E+01 -.260E+01 -.158E+01 0.143E-04 0.266E-04 -.228E-04
-.186E+01 -.134E+02 0.574E+02 0.140E+01 0.129E+02 -.610E+02 0.492E+00 0.118E+00 0.321E+01 -.105E-04 0.296E-04 -.365E-04
-.343E+02 -.405E+02 0.770E+01 0.359E+02 0.426E+02 -.710E+01 -.211E+01 -.204E+01 0.189E+00 -.615E-04 0.690E-04 -.658E-04
0.307E+02 -.371E+02 0.249E+02 -.338E+02 0.365E+02 -.261E+02 0.394E+01 0.183E+01 0.142E+01 0.177E-05 -.274E-04 -.216E-04
-----------------------------------------------------------------------------------------------
-.603E+01 -.854E+01 -.800E+01 0.426E-13 -.178E-12 -.178E-13 0.605E+01 0.852E+01 0.800E+01 -.123E-02 -.823E-03 -.255E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68183 2.58772 4.86466 -0.296908 0.079578 0.262911
5.88452 4.93840 5.42478 -0.194746 -0.277865 -0.319250
2.43414 3.53729 6.29793 0.147404 -0.137401 0.068152
3.30940 5.72402 5.20544 1.095360 0.067972 -0.170855
3.21771 2.27840 5.57018 0.128031 -0.293578 -0.113847
6.07917 3.43778 4.74467 0.062793 0.033105 0.172937
2.70557 5.13252 6.60153 0.229353 -0.245580 0.343924
4.94713 6.10706 4.69528 -0.418748 -0.404503 -0.266631
3.43101 1.29747 6.65971 0.038881 -0.172560 0.038630
2.40125 1.72264 4.45413 -0.133744 0.108551 0.139313
6.36142 3.64504 3.29823 0.065151 -0.155564 -0.026520
7.17978 2.74830 5.47322 -0.063684 0.001963 -0.042566
1.45539 5.72443 7.16239 -0.064992 -0.016753 -0.450764
3.78094 5.44690 7.56569 0.126148 -0.321082 0.466622
4.09509 7.76414 4.81595 -1.020274 0.749449 -0.741247
4.72707 6.01831 3.24391 0.028885 -0.351661 -0.356498
5.97439 7.22777 4.69572 -0.572062 0.048047 0.784288
3.43504 7.38698 4.53716 0.843152 1.287880 0.211401
-----------------------------------------------------------------------------------
total drift: 0.013204 -0.013220 -0.005216
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.4564372251 eV
energy without entropy= -89.4736899619 energy(sigma->0) = -89.46218814
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.973 0.005 4.212
2 1.249 2.939 0.007 4.195
3 1.240 2.962 0.005 4.207
4 1.248 2.938 0.006 4.193
5 0.672 0.946 0.299 1.917
6 0.676 0.958 0.302 1.936
7 0.675 0.974 0.311 1.959
8 0.664 0.913 0.278 1.855
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.151 0.001 0.000 0.151
14 0.154 0.001 0.000 0.155
15 0.156 0.001 0.000 0.157
16 0.155 0.001 0.000 0.155
17 0.147 0.001 0.000 0.148
18 0.143 0.002 0.000 0.144
--------------------------------------------------
tot 9.17 15.61 1.21 26.00
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.841
User time (sec): 156.945
System time (sec): 0.896
Elapsed time (sec): 158.033
Maximum memory used (kb): 891400.
Average memory used (kb): N/A
Minor page faults: 171876
Major page faults: 0
Voluntary context switches: 3197