iterations/neb0_image05_iter127_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 02:24:16
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 0.471 0.228 0.488- 5 1.63 6 1.66
2 0.536 0.485 0.436- 6 1.63 8 1.69
3 0.321 0.359 0.666- 7 1.62 5 1.66
4 0.320 0.595 0.534- 18 0.98 7 1.69
5 0.331 0.224 0.570- 9 1.49 10 1.49 1 1.63 3 1.66
6 0.593 0.333 0.449- 11 1.49 12 1.50 2 1.63 1 1.66
7 0.282 0.516 0.678- 13 1.48 14 1.48 3 1.62 4 1.69
8 0.512 0.652 0.430- 17 1.48 16 1.50 15 1.55 2 1.69
9 0.330 0.106 0.661- 5 1.49
10 0.214 0.223 0.477- 5 1.49
11 0.651 0.278 0.324- 6 1.49
12 0.697 0.328 0.557- 6 1.50
13 0.136 0.532 0.695- 7 1.48
14 0.361 0.579 0.786- 7 1.48
15 0.418 0.774 0.450- 8 1.55
16 0.522 0.672 0.281- 8 1.50
17 0.618 0.697 0.523- 8 1.48
18 0.296 0.690 0.526- 4 0.98
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.470879050 0.227756600 0.487817290
0.536405420 0.485482200 0.436376080
0.320764020 0.358681100 0.666313170
0.319939490 0.595077870 0.533520360
0.330818250 0.224014680 0.570389260
0.593206570 0.333424990 0.449470740
0.281805250 0.515682430 0.678227430
0.512352280 0.652273770 0.429545280
0.330159000 0.106029220 0.660798690
0.213922500 0.222861470 0.477351940
0.650937350 0.278089570 0.323517520
0.696999890 0.328095750 0.557184500
0.136056290 0.532388100 0.694796550
0.361442980 0.579248930 0.785581880
0.418486750 0.774368810 0.449630090
0.522243640 0.672494050 0.281340890
0.617973060 0.696558020 0.522714410
0.295694260 0.689990350 0.526481920
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)
0.47087905 0.22775660 0.48781729
0.53640542 0.48548220 0.43637608
0.32076402 0.35868110 0.66631317
0.31993949 0.59507787 0.53352036
0.33081825 0.22401468 0.57038926
0.59320657 0.33342499 0.44947074
0.28180525 0.51568243 0.67822743
0.51235228 0.65227377 0.42954528
0.33015900 0.10602922 0.66079869
0.21392250 0.22286147 0.47735194
0.65093735 0.27808957 0.32351752
0.69699989 0.32809575 0.55718450
0.13605629 0.53238810 0.69479655
0.36144298 0.57924893 0.78558188
0.41848675 0.77436881 0.44963009
0.52224364 0.67249405 0.28134089
0.61797306 0.69655802 0.52271441
0.29569426 0.68999035 0.52648192
position of ions in cartesian coordinates (Angst):
4.70879050 2.27756600 4.87817290
5.36405420 4.85482200 4.36376080
3.20764020 3.58681100 6.66313170
3.19939490 5.95077870 5.33520360
3.30818250 2.24014680 5.70389260
5.93206570 3.33424990 4.49470740
2.81805250 5.15682430 6.78227430
5.12352280 6.52273770 4.29545280
3.30159000 1.06029220 6.60798690
2.13922500 2.22861470 4.77351940
6.50937350 2.78089570 3.23517520
6.96999890 3.28095750 5.57184500
1.36056290 5.32388100 6.94796550
3.61442980 5.79248930 7.85581880
4.18486750 7.74368810 4.49630090
5.22243640 6.72494050 2.81340890
6.17973060 6.96558020 5.22714410
2.95694260 6.89990350 5.26481920
--------------------------------------------------------------------------------------------------------
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 1348
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) : 0.3720280E+03 (-0.1430298E+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 = 1109.95422179
-Hartree energ DENC = -2903.55309917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.40959439
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00367260
eigenvalues EBANDS = -267.50382076
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.02804164 eV
energy without entropy = 372.03171424 energy(sigma->0) = 372.02926584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3671986E+03 (-0.3546687E+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 = 1109.95422179
-Hartree energ DENC = -2903.55309917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.40959439
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00186885
eigenvalues EBANDS = -634.70793079
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.82947306 eV
energy without entropy = 4.82760421 energy(sigma->0) = 4.82885011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.9900751E+02 (-0.9862234E+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 = 1109.95422179
-Hartree energ DENC = -2903.55309917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.40959439
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01202969
eigenvalues EBANDS = -733.72560325
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.17803857 eV
energy without entropy = -94.19006826 energy(sigma->0) = -94.18204847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4780739E+01 (-0.4767492E+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 = 1109.95422179
-Hartree energ DENC = -2903.55309917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.40959439
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159937
eigenvalues EBANDS = -738.50591191
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.95877754 eV
energy without entropy = -98.97037691 energy(sigma->0) = -98.96264400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1001364E+00 (-0.1000894E+00)
number of electron 49.9999982 magnetization
augmentation part 2.6651969 magnetization
Broyden mixing:
rms(total) = 0.21976E+01 rms(broyden)= 0.21966E+01
rms(prec ) = 0.27037E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.95422179
-Hartree energ DENC = -2903.55309917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.40959439
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159878
eigenvalues EBANDS = -738.60604772
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.05891394 eV
energy without entropy = -99.07051272 energy(sigma->0) = -99.06278020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) : 0.8425551E+01 (-0.2917414E+01)
number of electron 49.9999984 magnetization
augmentation part 2.1151705 magnetization
Broyden mixing:
rms(total) = 0.11326E+01 rms(broyden)= 0.11322E+01
rms(prec ) = 0.12722E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1881
1.1881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.95422179
-Hartree energ DENC = -3003.48876788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.96719123
PAW double counting = 3066.77666603 -3005.12774006
entropy T*S EENTRO = 0.02204304
eigenvalues EBANDS = -635.37212855
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.63336320 eV
energy without entropy = -90.65540624 energy(sigma->0) = -90.64071088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8731704E+00 (-0.1777859E+00)
number of electron 49.9999985 magnetization
augmentation part 2.0281860 magnetization
Broyden mixing:
rms(total) = 0.47069E+00 rms(broyden)= 0.47062E+00
rms(prec ) = 0.58022E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2758
1.1298 1.4218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.95422179
-Hartree energ DENC = -3029.73224606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.06038682
PAW double counting = 4631.64172221 -4570.10438627
entropy T*S EENTRO = 0.02450690
eigenvalues EBANDS = -610.23954936
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.76019279 eV
energy without entropy = -89.78469969 energy(sigma->0) = -89.76836176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3922044E+00 (-0.5961979E-01)
number of electron 49.9999985 magnetization
augmentation part 2.0481592 magnetization
Broyden mixing:
rms(total) = 0.16009E+00 rms(broyden)= 0.16007E+00
rms(prec ) = 0.22426E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4571
2.1588 1.1062 1.1062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.95422179
-Hartree energ DENC = -3044.90209776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.29211063
PAW double counting = 5313.36846350 -5251.82859269
entropy T*S EENTRO = 0.02241598
eigenvalues EBANDS = -595.90966103
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.36798840 eV
energy without entropy = -89.39040438 energy(sigma->0) = -89.37546039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8660821E-01 (-0.1353151E-01)
number of electron 49.9999984 magnetization
augmentation part 2.0524709 magnetization
Broyden mixing:
rms(total) = 0.44488E-01 rms(broyden)= 0.44463E-01
rms(prec ) = 0.92854E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4759
2.3540 1.1541 1.1541 1.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.95422179
-Hartree energ DENC = -3060.26615865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24292795
PAW double counting = 5573.15456994 -5511.66051770
entropy T*S EENTRO = 0.02417121
eigenvalues EBANDS = -581.36574592
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.28138019 eV
energy without entropy = -89.30555140 energy(sigma->0) = -89.28943726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 773
total energy-change (2. order) : 0.1148186E-01 (-0.3899257E-02)
number of electron 49.9999985 magnetization
augmentation part 2.0423758 magnetization
Broyden mixing:
rms(total) = 0.31176E-01 rms(broyden)= 0.31160E-01
rms(prec ) = 0.59818E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5592
2.3261 2.3261 0.8987 1.1226 1.1226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.95422179
-Hartree energ DENC = -3068.66856330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59052242
PAW double counting = 5618.96511357 -5557.48589898
entropy T*S EENTRO = 0.02577910
eigenvalues EBANDS = -573.28622412
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.26989833 eV
energy without entropy = -89.29567743 energy(sigma->0) = -89.27849136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1630299E-02 (-0.7332113E-03)
number of electron 49.9999984 magnetization
augmentation part 2.0443668 magnetization
Broyden mixing:
rms(total) = 0.13287E-01 rms(broyden)= 0.13284E-01
rms(prec ) = 0.34460E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5540
2.6941 2.1679 1.0074 1.1141 1.1701 1.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.95422179
-Hartree energ DENC = -3071.38505517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59439175
PAW double counting = 5569.98250499 -5508.46950515
entropy T*S EENTRO = 0.02558236
eigenvalues EBANDS = -570.60882040
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.27152863 eV
energy without entropy = -89.29711099 energy(sigma->0) = -89.28005608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.2521334E-02 (-0.3441572E-03)
number of electron 49.9999984 magnetization
augmentation part 2.0462495 magnetization
Broyden mixing:
rms(total) = 0.10981E-01 rms(broyden)= 0.10977E-01
rms(prec ) = 0.23137E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5798
2.7238 2.7009 1.2276 1.2276 0.9631 1.1079 1.1079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.95422179
-Hartree energ DENC = -3073.87978054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65517553
PAW double counting = 5562.81178572 -5501.28715184
entropy T*S EENTRO = 0.02562294
eigenvalues EBANDS = -568.18907475
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.27404996 eV
energy without entropy = -89.29967290 energy(sigma->0) = -89.28259094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.4613926E-02 (-0.8851920E-04)
number of electron 49.9999984 magnetization
augmentation part 2.0466587 magnetization
Broyden mixing:
rms(total) = 0.76780E-02 rms(broyden)= 0.76743E-02
rms(prec ) = 0.14427E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6844
3.6690 2.4701 2.1089 1.1097 1.1097 0.9321 1.0379 1.0379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.95422179
-Hartree energ DENC = -3075.12287608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64285009
PAW double counting = 5547.52102850 -5485.98762940
entropy T*S EENTRO = 0.02547013
eigenvalues EBANDS = -566.94688011
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.27866389 eV
energy without entropy = -89.30413402 energy(sigma->0) = -89.28715393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3076768E-02 (-0.1151529E-03)
number of electron 49.9999984 magnetization
augmentation part 2.0450354 magnetization
Broyden mixing:
rms(total) = 0.37915E-02 rms(broyden)= 0.37879E-02
rms(prec ) = 0.78488E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7318
4.6202 2.5901 2.1945 1.1308 1.1308 1.0803 0.9172 0.9613 0.9613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.95422179
-Hartree energ DENC = -3076.39657772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68061170
PAW double counting = 5559.64846875 -5498.11879533
entropy T*S EENTRO = 0.02556728
eigenvalues EBANDS = -565.71038831
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.28174065 eV
energy without entropy = -89.30730793 energy(sigma->0) = -89.29026308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.2017382E-02 (-0.2184210E-04)
number of electron 49.9999984 magnetization
augmentation part 2.0449570 magnetization
Broyden mixing:
rms(total) = 0.27468E-02 rms(broyden)= 0.27462E-02
rms(prec ) = 0.52412E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7392
5.0033 2.5028 2.4186 1.1062 1.1062 1.2075 1.2075 0.9540 0.9431 0.9431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.95422179
-Hartree energ DENC = -3076.69441084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67820464
PAW double counting = 5559.31096348 -5497.78114578
entropy T*S EENTRO = 0.02558776
eigenvalues EBANDS = -565.41233028
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.28375804 eV
energy without entropy = -89.30934579 energy(sigma->0) = -89.29228729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2059093E-02 (-0.2396163E-04)
number of electron 49.9999984 magnetization
augmentation part 2.0454426 magnetization
Broyden mixing:
rms(total) = 0.17848E-02 rms(broyden)= 0.17839E-02
rms(prec ) = 0.32091E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9169
6.4335 2.9582 2.5215 2.0098 0.9942 0.9942 1.1270 1.1270 1.0148 1.0148
0.8911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.95422179
-Hartree energ DENC = -3076.79191177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67368694
PAW double counting = 5559.46873667 -5497.93880923
entropy T*S EENTRO = 0.02559164
eigenvalues EBANDS = -565.31248435
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.28581713 eV
energy without entropy = -89.31140877 energy(sigma->0) = -89.29434768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.1082021E-02 (-0.8337029E-05)
number of electron 49.9999984 magnetization
augmentation part 2.0454163 magnetization
Broyden mixing:
rms(total) = 0.96396E-03 rms(broyden)= 0.96383E-03
rms(prec ) = 0.16040E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9603
6.8910 3.2137 2.5081 2.2946 1.3792 1.0388 1.0388 1.1076 1.1076 0.9191
1.0125 1.0125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.95422179
-Hartree energ DENC = -3076.81752785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67012709
PAW double counting = 5559.87368928 -5498.34423794
entropy T*S EENTRO = 0.02557458
eigenvalues EBANDS = -565.28389730
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.28689915 eV
energy without entropy = -89.31247373 energy(sigma->0) = -89.29542401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.4560437E-03 (-0.6774452E-05)
number of electron 49.9999984 magnetization
augmentation part 2.0453008 magnetization
Broyden mixing:
rms(total) = 0.73964E-03 rms(broyden)= 0.73900E-03
rms(prec ) = 0.10481E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9518
7.1385 3.6243 2.4824 2.3163 1.6360 1.0354 1.0354 1.1255 1.1255 1.0330
1.0330 0.8942 0.8942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.95422179
-Hartree energ DENC = -3076.77579495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66779971
PAW double counting = 5559.83184329 -5498.30204190
entropy T*S EENTRO = 0.02557726
eigenvalues EBANDS = -565.32411159
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.28735520 eV
energy without entropy = -89.31293245 energy(sigma->0) = -89.29588095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1111508E-03 (-0.5513290E-06)
number of electron 49.9999984 magnetization
augmentation part 2.0452965 magnetization
Broyden mixing:
rms(total) = 0.47620E-03 rms(broyden)= 0.47610E-03
rms(prec ) = 0.66323E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9620
7.3440 3.6758 2.3970 2.3970 1.6936 1.0634 1.0634 1.4354 1.1137 1.1137
1.1799 1.1799 0.9370 0.8745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.95422179
-Hartree energ DENC = -3076.76461138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66737174
PAW double counting = 5559.77873913 -5498.24883950
entropy T*S EENTRO = 0.02557518
eigenvalues EBANDS = -565.33507449
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.28746635 eV
energy without entropy = -89.31304152 energy(sigma->0) = -89.29599140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.8273672E-04 (-0.2391950E-05)
number of electron 49.9999984 magnetization
augmentation part 2.0453483 magnetization
Broyden mixing:
rms(total) = 0.57235E-03 rms(broyden)= 0.57176E-03
rms(prec ) = 0.75034E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9698
7.5523 4.3466 2.5550 2.5550 1.8425 1.3646 1.1185 1.1185 1.1227 1.1227
1.0408 1.0408 0.9397 0.9397 0.8882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.95422179
-Hartree energ DENC = -3076.75560543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66718312
PAW double counting = 5559.45786699 -5497.92781947
entropy T*S EENTRO = 0.02557993
eigenvalues EBANDS = -565.34412720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.28754908 eV
energy without entropy = -89.31312901 energy(sigma->0) = -89.29607573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1003048E-04 (-0.2324096E-06)
number of electron 49.9999984 magnetization
augmentation part 2.0453391 magnetization
Broyden mixing:
rms(total) = 0.34556E-03 rms(broyden)= 0.34553E-03
rms(prec ) = 0.45101E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9694
7.7645 4.6170 2.6101 2.6101 2.0228 1.5338 1.1959 1.1959 1.1024 1.1024
1.0140 1.0140 0.9759 0.9759 0.8881 0.8881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.95422179
-Hartree energ DENC = -3076.76286322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66748853
PAW double counting = 5559.60885369 -5498.07889712
entropy T*S EENTRO = 0.02557706
eigenvalues EBANDS = -565.33709103
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.28755911 eV
energy without entropy = -89.31313617 energy(sigma->0) = -89.29608480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.1153895E-04 (-0.5616846E-06)
number of electron 49.9999984 magnetization
augmentation part 2.0452753 magnetization
Broyden mixing:
rms(total) = 0.16684E-03 rms(broyden)= 0.16632E-03
rms(prec ) = 0.22139E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9494
7.8070 4.9010 2.9516 2.5679 1.9312 1.7315 1.0021 1.0021 1.0415 1.0415
1.1383 1.1383 1.0768 1.0768 0.9295 0.9295 0.8726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.95422179
-Hartree energ DENC = -3076.76860685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66778801
PAW double counting = 5559.68828354 -5498.15843272
entropy T*S EENTRO = 0.02557671
eigenvalues EBANDS = -565.33155233
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.28757065 eV
energy without entropy = -89.31314737 energy(sigma->0) = -89.29609622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.5600390E-05 (-0.1045587E-06)
number of electron 49.9999984 magnetization
augmentation part 2.0452753 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.95422179
-Hartree energ DENC = -3076.76400364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66754257
PAW double counting = 5559.52724754 -5497.99730784
entropy T*S EENTRO = 0.02557586
eigenvalues EBANDS = -565.33600373
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.28757625 eV
energy without entropy = -89.31315211 energy(sigma->0) = -89.29610154
--------------------------------------------------------------------------------------------------------
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 -79.4871 2 -79.1286 3 -79.9604 4 -80.6076 5 -93.1551
6 -92.8161 7 -93.5168 8 -92.8474 9 -39.7103 10 -39.6823
11 -39.2557 12 -39.1763 13 -40.0756 14 -40.0748 15 -39.1184
16 -39.2824 17 -39.3347 18 -44.4637
E-fermi : -5.3334 XC(G=0): -2.5997 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0044 2.00000
2 -24.1433 2.00000
3 -23.5721 2.00000
4 -22.9873 2.00000
5 -14.2625 2.00000
6 -13.3727 2.00000
7 -12.9533 2.00000
8 -11.7252 2.00000
9 -10.6201 2.00000
10 -10.1946 2.00000
11 -9.6081 2.00000
12 -9.2515 2.00000
13 -9.1702 2.00000
14 -8.6421 2.00000
15 -8.5688 2.00000
16 -8.3173 2.00000
17 -8.0936 2.00000
18 -7.5873 2.00000
19 -7.2497 2.00000
20 -7.0682 2.00000
21 -6.7350 2.00000
22 -6.3715 2.00000
23 -6.1214 2.00000
24 -5.5570 2.06685
25 -5.4755 1.92694
26 -0.1224 -0.00000
27 -0.0817 -0.00000
28 0.2335 0.00000
29 0.6573 0.00000
30 0.9116 0.00000
31 1.2029 0.00000
32 1.2775 0.00000
33 1.4626 0.00000
34 1.5439 0.00000
35 1.6783 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.0051 2.00000
2 -24.1437 2.00000
3 -23.5727 2.00000
4 -22.9877 2.00000
5 -14.2627 2.00000
6 -13.3731 2.00000
7 -12.9535 2.00000
8 -11.7260 2.00000
9 -10.6193 2.00000
10 -10.1955 2.00000
11 -9.6085 2.00000
12 -9.2519 2.00000
13 -9.1721 2.00000
14 -8.6410 2.00000
15 -8.5692 2.00000
16 -8.3182 2.00000
17 -8.0943 2.00000
18 -7.5877 2.00000
19 -7.2505 2.00000
20 -7.0697 2.00000
21 -6.7354 2.00000
22 -6.3735 2.00000
23 -6.1227 2.00000
24 -5.5575 2.06706
25 -5.4768 1.93142
26 -0.1541 -0.00000
27 0.0794 0.00000
28 0.3181 0.00000
29 0.6540 0.00000
30 0.7683 0.00000
31 1.0191 0.00000
32 1.2037 0.00000
33 1.3623 0.00000
34 1.5359 0.00000
35 1.7450 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.0050 2.00000
2 -24.1438 2.00000
3 -23.5726 2.00000
4 -22.9877 2.00000
5 -14.2616 2.00000
6 -13.3730 2.00000
7 -12.9566 2.00000
8 -11.7252 2.00000
9 -10.6152 2.00000
10 -10.1913 2.00000
11 -9.6118 2.00000
12 -9.2655 2.00000
13 -9.1703 2.00000
14 -8.6403 2.00000
15 -8.5701 2.00000
16 -8.3149 2.00000
17 -8.0949 2.00000
18 -7.5870 2.00000
19 -7.2446 2.00000
20 -7.0625 2.00000
21 -6.7319 2.00000
22 -6.3715 2.00000
23 -6.1280 2.00000
24 -5.5662 2.06969
25 -5.4766 1.93062
26 -0.0676 -0.00000
27 -0.0452 -0.00000
28 0.2524 0.00000
29 0.6840 0.00000
30 0.8669 0.00000
31 1.0228 0.00000
32 1.2160 0.00000
33 1.3651 0.00000
34 1.6080 0.00000
35 1.7355 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.0050 2.00000
2 -24.1438 2.00000
3 -23.5726 2.00000
4 -22.9877 2.00000
5 -14.2627 2.00000
6 -13.3730 2.00000
7 -12.9535 2.00000
8 -11.7258 2.00000
9 -10.6201 2.00000
10 -10.1951 2.00000
11 -9.6088 2.00000
12 -9.2522 2.00000
13 -9.1710 2.00000
14 -8.6425 2.00000
15 -8.5693 2.00000
16 -8.3170 2.00000
17 -8.0945 2.00000
18 -7.5885 2.00000
19 -7.2512 2.00000
20 -7.0670 2.00000
21 -6.7359 2.00000
22 -6.3728 2.00000
23 -6.1217 2.00000
24 -5.5580 2.06726
25 -5.4765 1.93038
26 -0.1481 -0.00000
27 0.0055 0.00000
28 0.2874 0.00000
29 0.6076 0.00000
30 0.7764 0.00000
31 1.2151 0.00000
32 1.3412 0.00000
33 1.4014 0.00000
34 1.4828 0.00000
35 1.7253 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.0050 2.00000
2 -24.1438 2.00000
3 -23.5726 2.00000
4 -22.9876 2.00000
5 -14.2616 2.00000
6 -13.3731 2.00000
7 -12.9566 2.00000
8 -11.7254 2.00000
9 -10.6140 2.00000
10 -10.1915 2.00000
11 -9.6115 2.00000
12 -9.2657 2.00000
13 -9.1716 2.00000
14 -8.6387 2.00000
15 -8.5701 2.00000
16 -8.3153 2.00000
17 -8.0949 2.00000
18 -7.5865 2.00000
19 -7.2443 2.00000
20 -7.0635 2.00000
21 -6.7318 2.00000
22 -6.3726 2.00000
23 -6.1289 2.00000
24 -5.5654 2.06949
25 -5.4778 1.93444
26 -0.0901 -0.00000
27 0.1038 0.00000
28 0.3218 0.00000
29 0.6244 0.00000
30 0.8742 0.00000
31 1.0079 0.00000
32 1.1398 0.00000
33 1.2863 0.00000
34 1.4396 0.00000
35 1.6612 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.0049 2.00000
2 -24.1438 2.00000
3 -23.5726 2.00000
4 -22.9877 2.00000
5 -14.2616 2.00000
6 -13.3729 2.00000
7 -12.9566 2.00000
8 -11.7253 2.00000
9 -10.6148 2.00000
10 -10.1912 2.00000
11 -9.6120 2.00000
12 -9.2658 2.00000
13 -9.1705 2.00000
14 -8.6401 2.00000
15 -8.5702 2.00000
16 -8.3142 2.00000
17 -8.0951 2.00000
18 -7.5872 2.00000
19 -7.2451 2.00000
20 -7.0609 2.00000
21 -6.7321 2.00000
22 -6.3721 2.00000
23 -6.1278 2.00000
24 -5.5663 2.06970
25 -5.4771 1.93218
26 -0.1134 -0.00000
27 -0.0005 0.00000
28 0.3263 0.00000
29 0.7122 0.00000
30 0.8776 0.00000
31 1.0199 0.00000
32 1.3205 0.00000
33 1.3572 0.00000
34 1.4786 0.00000
35 1.5611 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.0050 2.00000
2 -24.1437 2.00000
3 -23.5727 2.00000
4 -22.9876 2.00000
5 -14.2627 2.00000
6 -13.3730 2.00000
7 -12.9535 2.00000
8 -11.7260 2.00000
9 -10.6189 2.00000
10 -10.1954 2.00000
11 -9.6086 2.00000
12 -9.2524 2.00000
13 -9.1724 2.00000
14 -8.6408 2.00000
15 -8.5692 2.00000
16 -8.3174 2.00000
17 -8.0946 2.00000
18 -7.5879 2.00000
19 -7.2509 2.00000
20 -7.0683 2.00000
21 -6.7358 2.00000
22 -6.3740 2.00000
23 -6.1222 2.00000
24 -5.5576 2.06710
25 -5.4772 1.93262
26 -0.1868 -0.00000
27 0.1206 0.00000
28 0.4112 0.00000
29 0.6318 0.00000
30 0.8580 0.00000
31 0.9904 0.00000
32 1.2361 0.00000
33 1.3620 0.00000
34 1.4837 0.00000
35 1.5688 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.0045 2.00000
2 -24.1434 2.00000
3 -23.5722 2.00000
4 -22.9872 2.00000
5 -14.2614 2.00000
6 -13.3728 2.00000
7 -12.9563 2.00000
8 -11.7251 2.00000
9 -10.6134 2.00000
10 -10.1911 2.00000
11 -9.6114 2.00000
12 -9.2657 2.00000
13 -9.1716 2.00000
14 -8.6382 2.00000
15 -8.5697 2.00000
16 -8.3141 2.00000
17 -8.0947 2.00000
18 -7.5863 2.00000
19 -7.2441 2.00000
20 -7.0615 2.00000
21 -6.7315 2.00000
22 -6.3727 2.00000
23 -6.1279 2.00000
24 -5.5650 2.06942
25 -5.4779 1.93483
26 -0.1363 -0.00000
27 0.1283 0.00000
28 0.3644 0.00000
29 0.6755 0.00000
30 0.9492 0.00000
31 1.1018 0.00000
32 1.1995 0.00000
33 1.3344 0.00000
34 1.4556 0.00000
35 1.5582 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
13.646 -16.718 -0.045 -0.024 0.015 0.057 0.030 -0.019
-16.718 20.511 0.058 0.030 -0.019 -0.073 -0.038 0.024
-0.045 0.058 -10.218 0.014 -0.044 12.617 -0.019 0.059
-0.024 0.030 0.014 -10.206 0.057 -0.019 12.600 -0.076
0.015 -0.019 -0.044 0.057 -10.300 0.059 -0.076 12.725
0.057 -0.073 12.617 -0.019 0.059 -15.497 0.026 -0.079
0.030 -0.038 -0.019 12.600 -0.076 0.026 -15.473 0.102
-0.019 0.024 0.059 -0.076 12.725 -0.079 0.102 -15.642
total augmentation occupancy for first ion, spin component: 1
3.008 0.571 0.158 0.084 -0.055 0.064 0.034 -0.022
0.571 0.141 0.148 0.077 -0.048 0.030 0.015 -0.010
0.158 0.148 2.282 -0.026 0.082 0.294 -0.019 0.060
0.084 0.077 -0.026 2.287 -0.113 -0.019 0.281 -0.077
-0.055 -0.048 0.082 -0.113 2.449 0.060 -0.077 0.405
0.064 0.030 0.294 -0.019 0.060 0.043 -0.006 0.017
0.034 0.015 -0.019 0.281 -0.077 -0.006 0.040 -0.021
-0.022 -0.010 0.060 -0.077 0.405 0.017 -0.021 0.075
------------------------ 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 122.79656 1349.68511 -362.52953 -93.97998 -108.80226 -643.78368
Hartree 873.07740 1702.72368 500.96438 -52.92499 -75.42958 -452.60269
E(xc) -204.27539 -203.22065 -204.57837 -0.02170 -0.18309 -0.58825
Local -1584.31257 -3591.23183 -735.42197 140.36848 179.49514 1080.34382
n-local 14.10161 15.98615 14.55945 -2.60234 1.18254 2.72698
augment 8.10169 5.60948 8.35842 0.79428 0.08930 0.34250
Kinetic 761.18501 708.29173 768.89497 9.23802 3.54831 12.39637
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.7926357 -4.6232909 -2.2196044 0.8717631 -0.0996505 -1.1649507
in kB -2.8721202 -7.4073319 -3.5561998 1.3967191 -0.1596577 -1.8664576
external PRESSURE = -4.6118840 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
-----------------------------------------------------------------------------------------------
-.550E+02 0.197E+03 0.735E+02 0.612E+02 -.215E+03 -.833E+02 -.599E+01 0.186E+02 0.969E+01 0.108E-03 -.195E-03 -.229E-03
-.105E+03 -.449E+02 0.997E+02 0.996E+02 0.468E+02 -.102E+03 0.538E+01 -.189E+01 0.175E+01 0.784E-04 0.751E-04 -.287E-03
0.671E+02 0.704E+02 -.184E+03 -.605E+02 -.782E+02 0.200E+03 -.656E+01 0.776E+01 -.158E+02 -.378E-04 -.175E-03 0.360E-03
0.113E+03 -.102E+03 0.517E+02 -.102E+03 0.806E+02 -.723E+02 -.108E+02 0.215E+02 0.207E+02 0.110E-03 -.698E-04 -.156E-03
0.117E+03 0.149E+03 -.109E+02 -.118E+03 -.151E+03 0.101E+02 0.126E+01 0.257E+01 0.932E+00 -.219E-03 0.170E-03 0.266E-03
-.171E+03 0.639E+02 0.502E+02 0.175E+03 -.647E+02 -.504E+02 -.401E+01 0.800E+00 0.296E+00 0.190E-03 0.372E-03 -.245E-03
0.945E+02 -.799E+02 -.147E+03 -.966E+02 0.811E+02 0.150E+03 0.209E+01 -.115E+01 -.335E+01 0.544E-04 -.448E-03 0.202E-03
-.508E+02 -.146E+03 0.590E+02 0.579E+02 0.152E+03 -.622E+02 -.707E+01 -.720E+01 0.296E+01 0.179E-03 -.249E-03 -.185E-03
0.957E+01 0.419E+02 -.291E+02 -.958E+01 -.444E+02 0.310E+02 -.600E-02 0.253E+01 -.195E+01 -.163E-04 -.466E-04 0.234E-04
0.446E+02 0.174E+02 0.277E+02 -.470E+02 -.174E+02 -.296E+02 0.245E+01 0.304E-01 0.196E+01 -.573E-04 -.102E-04 -.370E-04
-.307E+02 0.203E+02 0.416E+02 0.318E+02 -.213E+02 -.443E+02 -.122E+01 0.122E+01 0.263E+01 0.587E-04 -.355E-04 -.736E-04
-.462E+02 0.879E+01 -.266E+02 0.482E+02 -.887E+01 0.288E+02 -.216E+01 0.113E+00 -.221E+01 0.611E-04 0.294E-05 -.118E-04
0.502E+02 -.112E+02 -.192E+02 -.537E+02 0.116E+02 0.197E+02 0.322E+01 -.342E+00 -.343E+00 -.532E-04 -.350E-04 0.409E-04
-.128E+02 -.246E+02 -.478E+02 0.146E+02 0.260E+02 0.503E+02 -.177E+01 -.139E+01 -.235E+01 0.273E-04 0.124E-04 0.714E-04
0.685E+01 -.445E+02 0.102E+02 -.809E+01 0.465E+02 -.101E+02 0.127E+01 -.218E+01 -.188E+00 0.250E-04 0.100E-03 -.400E-04
-.827E+01 -.203E+02 0.468E+02 0.869E+01 0.207E+02 -.497E+02 -.138E+00 -.419E+00 0.298E+01 0.375E-04 0.263E-04 -.576E-04
-.385E+02 -.286E+02 -.199E+02 0.410E+02 0.298E+02 0.220E+02 -.224E+01 -.938E+00 -.202E+01 -.200E-05 0.140E-04 -.285E-04
0.412E+02 -.986E+02 0.770E+01 -.432E+02 0.106E+03 -.847E+01 0.184E+01 -.774E+01 0.830E+00 -.316E-04 0.177E-03 -.109E-04
-----------------------------------------------------------------------------------------------
0.245E+02 -.319E+02 -.165E+02 -.711E-14 0.284E-13 0.480E-13 -.245E+02 0.319E+02 0.165E+02 0.513E-03 -.314E-03 -.397E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70879 2.27757 4.87817 0.166627 0.122044 -0.129835
5.36405 4.85482 4.36376 -0.239169 0.070055 -0.131550
3.20764 3.58681 6.66313 -0.028086 0.024014 -0.006205
3.19939 5.95078 5.33520 -0.138690 -0.109362 0.134638
3.30818 2.24015 5.70389 -0.119523 0.042325 0.121362
5.93207 3.33425 4.49471 0.119093 -0.084854 0.076466
2.81805 5.15682 6.78227 -0.009639 0.060093 -0.102919
5.12352 6.52274 4.29545 0.062359 -0.251848 -0.184863
3.30159 1.06029 6.60799 -0.012102 -0.000591 -0.017507
2.13923 2.22861 4.77352 0.083553 -0.013033 0.019032
6.50937 2.78090 3.23518 -0.083795 0.239727 -0.044680
6.97000 3.28096 5.57184 -0.128255 0.031120 -0.012030
1.36056 5.32388 6.94797 -0.209493 0.033957 0.146578
3.61443 5.79249 7.85582 0.018149 -0.038714 0.153800
4.18487 7.74369 4.49630 0.033532 -0.145445 -0.095379
5.22244 6.72494 2.81341 0.276652 -0.006812 0.008780
6.17973 6.96558 5.22714 0.336919 0.195436 0.003439
2.95694 6.89990 5.26482 -0.128134 -0.168111 0.060874
-----------------------------------------------------------------------------------
total drift: 0.004654 0.021280 0.002623
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.2875762527 eV
energy without entropy= -89.3131521146 energy(sigma->0) = -89.29610154
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.971 0.005 4.214
2 1.230 2.978 0.004 4.212
3 1.235 2.979 0.005 4.218
4 1.251 2.942 0.010 4.203
5 0.673 0.958 0.307 1.938
6 0.666 0.947 0.307 1.921
7 0.678 0.962 0.293 1.933
8 0.668 0.907 0.214 1.788
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.153 0.001 0.000 0.154
18 0.148 0.006 0.000 0.154
--------------------------------------------------
tot 9.15 15.66 1.15 25.96
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): 159.697
User time (sec): 158.845
System time (sec): 0.852
Elapsed time (sec): 159.820
Maximum memory used (kb): 891444.
Average memory used (kb): N/A
Minor page faults: 165443
Major page faults: 0
Voluntary context switches: 2639