./iterations/neb0_image01_iter291_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 10:05:10
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 0.460 0.260 0.481- 5 1.63 6 1.64
2 0.551 0.480 0.353- 6 1.64 8 1.65
3 0.323 0.366 0.688- 5 1.64 7 1.65
4 0.277 0.626 0.615- 18 0.97 7 1.65
5 0.327 0.247 0.575- 9 1.49 10 1.49 1 1.63 3 1.64
6 0.593 0.340 0.427- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.255 0.510 0.730- 13 1.48 14 1.49 4 1.65 3 1.65
8 0.541 0.644 0.359- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.335 0.116 0.645- 5 1.49
10 0.207 0.255 0.488- 5 1.49
11 0.660 0.253 0.328- 6 1.48
12 0.682 0.372 0.542- 6 1.49
13 0.108 0.493 0.741- 7 1.48
14 0.318 0.552 0.858- 7 1.49
15 0.411 0.687 0.302- 8 1.49
16 0.654 0.704 0.282- 8 1.49
17 0.550 0.691 0.501- 8 1.50
18 0.359 0.678 0.618- 4 0.97
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)
0.460388040 0.259791520 0.480988730
0.550570850 0.479653900 0.352596840
0.322733730 0.365582550 0.687718190
0.277284990 0.626174960 0.614860230
0.327339510 0.246768550 0.575038860
0.592906760 0.340015760 0.427232370
0.254530060 0.509959360 0.729731770
0.540992500 0.643888890 0.358864330
0.334715370 0.116069060 0.645228570
0.207340440 0.255321560 0.487525580
0.659774680 0.253043210 0.327785970
0.682044240 0.371664750 0.542211570
0.107722950 0.492617010 0.741093320
0.318129550 0.551511110 0.857502800
0.410910450 0.687302510 0.301670650
0.653551500 0.704242710 0.281790700
0.550145090 0.690579080 0.501225630
0.359005200 0.678331080 0.617991770
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)
0.46038804 0.25979152 0.48098873
0.55057085 0.47965390 0.35259684
0.32273373 0.36558255 0.68771819
0.27728499 0.62617496 0.61486023
0.32733951 0.24676855 0.57503886
0.59290676 0.34001576 0.42723237
0.25453006 0.50995936 0.72973177
0.54099250 0.64388889 0.35886433
0.33471537 0.11606906 0.64522857
0.20734044 0.25532156 0.48752558
0.65977468 0.25304321 0.32778597
0.68204424 0.37166475 0.54221157
0.10772295 0.49261701 0.74109332
0.31812955 0.55151111 0.85750280
0.41091045 0.68730251 0.30167065
0.65355150 0.70424271 0.28179070
0.55014509 0.69057908 0.50122563
0.35900520 0.67833108 0.61799177
position of ions in cartesian coordinates (Angst):
4.60388040 2.59791520 4.80988730
5.50570850 4.79653900 3.52596840
3.22733730 3.65582550 6.87718190
2.77284990 6.26174960 6.14860230
3.27339510 2.46768550 5.75038860
5.92906760 3.40015760 4.27232370
2.54530060 5.09959360 7.29731770
5.40992500 6.43888890 3.58864330
3.34715370 1.16069060 6.45228570
2.07340440 2.55321560 4.87525580
6.59774680 2.53043210 3.27785970
6.82044240 3.71664750 5.42211570
1.07722950 4.92617010 7.41093320
3.18129550 5.51511110 8.57502800
4.10910450 6.87302510 3.01670650
6.53551500 7.04242710 2.81790700
5.50145090 6.90579080 5.01225630
3.59005200 6.78331080 6.17991770
--------------------------------------------------------------------------------------------------------
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 218273. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1523. 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 1356
Maximum index for augmentation-charges 4067 (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) : 0.3634855E+03 (-0.1433353E+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 = 851.29762332
-Hartree energ DENC = -2645.09555809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88940080
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01016621
eigenvalues EBANDS = -275.34090808
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.48554216 eV
energy without entropy = 363.47537595 energy(sigma->0) = 363.48215342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) :-0.3603542E+03 (-0.3480567E+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 = 851.29762332
-Hartree energ DENC = -2645.09555809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88940080
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145609
eigenvalues EBANDS = -635.68643443
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.13130569 eV
energy without entropy = 3.12984959 energy(sigma->0) = 3.13082032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9872243E+02 (-0.9838268E+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 = 851.29762332
-Hartree energ DENC = -2645.09555809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88940080
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02108418
eigenvalues EBANDS = -734.42849504
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.59112684 eV
energy without entropy = -95.61221101 energy(sigma->0) = -95.59815489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4665660E+01 (-0.4652986E+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 = 851.29762332
-Hartree energ DENC = -2645.09555809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88940080
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03116784
eigenvalues EBANDS = -739.10423874
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25678688 eV
energy without entropy = -100.28795472 energy(sigma->0) = -100.26717616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8895263E-01 (-0.8891077E-01)
number of electron 50.0000139 magnetization
augmentation part 2.6719847 magnetization
Broyden mixing:
rms(total) = 0.22266E+01 rms(broyden)= 0.22256E+01
rms(prec ) = 0.27365E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.29762332
-Hartree energ DENC = -2645.09555809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88940080
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03071143
eigenvalues EBANDS = -739.19273497
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.34573951 eV
energy without entropy = -100.37645095 energy(sigma->0) = -100.35597666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8635709E+01 (-0.3091774E+01)
number of electron 50.0000122 magnetization
augmentation part 2.1102117 magnetization
Broyden mixing:
rms(total) = 0.11727E+01 rms(broyden)= 0.11723E+01
rms(prec ) = 0.13057E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1699
1.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.29762332
-Hartree energ DENC = -2748.23235257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.66091962
PAW double counting = 3111.96525705 -3050.38293957
entropy T*S EENTRO = 0.01865290
eigenvalues EBANDS = -632.67234243
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71003048 eV
energy without entropy = -91.72868338 energy(sigma->0) = -91.71624811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8170685E+00 (-0.1851330E+00)
number of electron 50.0000119 magnetization
augmentation part 2.0226960 magnetization
Broyden mixing:
rms(total) = 0.48386E+00 rms(broyden)= 0.48379E+00
rms(prec ) = 0.58988E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2615
1.1407 1.3822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.29762332
-Hartree energ DENC = -2774.63141118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.76316633
PAW double counting = 4751.65354117 -4690.18562602
entropy T*S EENTRO = 0.01791554
eigenvalues EBANDS = -607.44332239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89296203 eV
energy without entropy = -90.91087757 energy(sigma->0) = -90.89893387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3800288E+00 (-0.5543552E-01)
number of electron 50.0000119 magnetization
augmentation part 2.0459910 magnetization
Broyden mixing:
rms(total) = 0.16881E+00 rms(broyden)= 0.16880E+00
rms(prec ) = 0.22919E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4698
2.2087 1.1004 1.1004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.29762332
-Hartree energ DENC = -2789.56292478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.99831738
PAW double counting = 5466.23108070 -5404.76562171
entropy T*S EENTRO = 0.01748830
eigenvalues EBANDS = -593.36404765
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51293323 eV
energy without entropy = -90.53042153 energy(sigma->0) = -90.51876267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8613081E-01 (-0.1364951E-01)
number of electron 50.0000119 magnetization
augmentation part 2.0493854 magnetization
Broyden mixing:
rms(total) = 0.42793E-01 rms(broyden)= 0.42770E-01
rms(prec ) = 0.85065E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5226
2.3743 1.1092 1.1092 1.4976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.29762332
-Hartree energ DENC = -2805.62911162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03641193
PAW double counting = 5781.61617637 -5720.20682398
entropy T*S EENTRO = 0.01713227
eigenvalues EBANDS = -578.19336191
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42680242 eV
energy without entropy = -90.44393469 energy(sigma->0) = -90.43251318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.5350802E-02 (-0.4651500E-02)
number of electron 50.0000119 magnetization
augmentation part 2.0382832 magnetization
Broyden mixing:
rms(total) = 0.31935E-01 rms(broyden)= 0.31921E-01
rms(prec ) = 0.54212E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5416
2.2806 2.2806 0.9106 1.1181 1.1181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.29762332
-Hartree energ DENC = -2814.39336750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40531065
PAW double counting = 5818.31904948 -5756.92347168
entropy T*S EENTRO = 0.01702412
eigenvalues EBANDS = -569.77877120
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42145162 eV
energy without entropy = -90.43847574 energy(sigma->0) = -90.42712633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3702881E-02 (-0.6802016E-03)
number of electron 50.0000119 magnetization
augmentation part 2.0405153 magnetization
Broyden mixing:
rms(total) = 0.14094E-01 rms(broyden)= 0.14092E-01
rms(prec ) = 0.32677E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5486
2.6761 1.9415 1.0341 1.1657 1.2370 1.2370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.29762332
-Hartree energ DENC = -2815.34492341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35471089
PAW double counting = 5766.07576404 -5704.64710257
entropy T*S EENTRO = 0.01675270
eigenvalues EBANDS = -568.81313065
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42515450 eV
energy without entropy = -90.44190719 energy(sigma->0) = -90.43073873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.3531569E-02 (-0.7580474E-03)
number of electron 50.0000119 magnetization
augmentation part 2.0452849 magnetization
Broyden mixing:
rms(total) = 0.13491E-01 rms(broyden)= 0.13480E-01
rms(prec ) = 0.23634E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5170
2.6156 2.6156 0.9518 1.1268 1.1268 1.0911 1.0911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.29762332
-Hartree energ DENC = -2817.73980169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42334708
PAW double counting = 5763.48365170 -5702.04110173
entropy T*S EENTRO = 0.01641888
eigenvalues EBANDS = -566.50397482
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42868607 eV
energy without entropy = -90.44510494 energy(sigma->0) = -90.43415903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.2576416E-02 (-0.1797291E-03)
number of electron 50.0000119 magnetization
augmentation part 2.0436263 magnetization
Broyden mixing:
rms(total) = 0.76365E-02 rms(broyden)= 0.76350E-02
rms(prec ) = 0.14770E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6495
3.3187 2.5381 2.0661 0.9324 1.0904 1.0904 1.0800 1.0800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.29762332
-Hartree energ DENC = -2818.65441994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41293181
PAW double counting = 5745.27245531 -5683.82825599
entropy T*S EENTRO = 0.01650413
eigenvalues EBANDS = -565.58325232
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43126248 eV
energy without entropy = -90.44776661 energy(sigma->0) = -90.43676386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3131985E-02 (-0.1333938E-03)
number of electron 50.0000119 magnetization
augmentation part 2.0423780 magnetization
Broyden mixing:
rms(total) = 0.59938E-02 rms(broyden)= 0.59910E-02
rms(prec ) = 0.93710E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7159
4.4412 2.4735 2.3442 1.1365 1.1365 1.0560 0.9044 0.9755 0.9755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.29762332
-Hartree energ DENC = -2820.09004079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44763017
PAW double counting = 5754.93841764 -5693.49460901
entropy T*S EENTRO = 0.01643772
eigenvalues EBANDS = -564.18500471
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43439447 eV
energy without entropy = -90.45083219 energy(sigma->0) = -90.43987371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2025426E-02 (-0.3491615E-04)
number of electron 50.0000119 magnetization
augmentation part 2.0413793 magnetization
Broyden mixing:
rms(total) = 0.46200E-02 rms(broyden)= 0.46190E-02
rms(prec ) = 0.68304E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7955
5.2710 2.6646 2.3680 1.5135 1.0706 1.0706 1.0765 1.0765 0.9219 0.9219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.29762332
-Hartree energ DENC = -2820.59611285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46110255
PAW double counting = 5759.60495447 -5698.16417070
entropy T*S EENTRO = 0.01635328
eigenvalues EBANDS = -563.69132115
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43641990 eV
energy without entropy = -90.45277317 energy(sigma->0) = -90.44187099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1619654E-02 (-0.9158749E-04)
number of electron 50.0000119 magnetization
augmentation part 2.0434352 magnetization
Broyden mixing:
rms(total) = 0.38804E-02 rms(broyden)= 0.38760E-02
rms(prec ) = 0.52733E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8929
6.0902 3.0512 2.5901 1.8398 1.0225 1.0225 1.1428 1.1428 1.1104 0.9368
0.8727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.29762332
-Hartree energ DENC = -2820.51526425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44500313
PAW double counting = 5754.05424147 -5692.60890349
entropy T*S EENTRO = 0.01629071
eigenvalues EBANDS = -563.76218164
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43803955 eV
energy without entropy = -90.45433026 energy(sigma->0) = -90.44346979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.7024915E-03 (-0.1546572E-04)
number of electron 50.0000119 magnetization
augmentation part 2.0433286 magnetization
Broyden mixing:
rms(total) = 0.24923E-02 rms(broyden)= 0.24920E-02
rms(prec ) = 0.31401E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8606
6.4686 3.0848 2.5283 2.0763 1.0263 1.0263 1.1471 1.1471 1.0625 0.8971
0.9314 0.9314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.29762332
-Hartree energ DENC = -2820.57671532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44510515
PAW double counting = 5756.34490922 -5694.89997561
entropy T*S EENTRO = 0.01633499
eigenvalues EBANDS = -563.70117499
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43874204 eV
energy without entropy = -90.45507703 energy(sigma->0) = -90.44418704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2128866E-03 (-0.8406360E-05)
number of electron 50.0000119 magnetization
augmentation part 2.0430772 magnetization
Broyden mixing:
rms(total) = 0.99847E-03 rms(broyden)= 0.99721E-03
rms(prec ) = 0.13561E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9240
6.8865 3.3575 2.4600 2.4600 1.5687 1.0499 1.0499 1.1700 1.1700 1.0414
1.0414 0.8780 0.8780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.29762332
-Hartree energ DENC = -2820.54175689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44299404
PAW double counting = 5756.57423548 -5695.12911400
entropy T*S EENTRO = 0.01634013
eigenvalues EBANDS = -563.73442820
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43895493 eV
energy without entropy = -90.45529506 energy(sigma->0) = -90.44440164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 543
total energy-change (2. order) :-0.1859609E-03 (-0.3643861E-05)
number of electron 50.0000119 magnetization
augmentation part 2.0427093 magnetization
Broyden mixing:
rms(total) = 0.49797E-03 rms(broyden)= 0.49712E-03
rms(prec ) = 0.67970E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9366
7.2780 4.0663 2.6719 2.2551 1.7319 1.0270 1.0270 1.1085 1.1085 1.0896
1.0896 0.9595 0.8498 0.8498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.29762332
-Hartree energ DENC = -2820.55410752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44408424
PAW double counting = 5758.14044386 -5696.69583656
entropy T*S EENTRO = 0.01633528
eigenvalues EBANDS = -563.72283469
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43914089 eV
energy without entropy = -90.45547617 energy(sigma->0) = -90.44458598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3004932E-04 (-0.4929188E-06)
number of electron 50.0000119 magnetization
augmentation part 2.0426439 magnetization
Broyden mixing:
rms(total) = 0.66353E-03 rms(broyden)= 0.66341E-03
rms(prec ) = 0.82222E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9219
7.4746 4.0759 2.5876 1.9821 1.9821 1.0690 1.0690 1.2656 1.2656 1.2060
1.2060 1.0386 0.8755 0.8755 0.8554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.29762332
-Hartree energ DENC = -2820.56061979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44461888
PAW double counting = 5758.41507526 -5696.97058380
entropy T*S EENTRO = 0.01634169
eigenvalues EBANDS = -563.71677769
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43917094 eV
energy without entropy = -90.45551263 energy(sigma->0) = -90.44461817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.3812596E-04 (-0.6896655E-06)
number of electron 50.0000119 magnetization
augmentation part 2.0426766 magnetization
Broyden mixing:
rms(total) = 0.53024E-03 rms(broyden)= 0.53013E-03
rms(prec ) = 0.67484E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9606
7.6283 4.5844 2.7397 2.7397 2.1165 1.4787 1.0357 1.0357 1.1068 1.1068
1.1149 1.1149 0.9178 0.9178 0.8855 0.8469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.29762332
-Hartree energ DENC = -2820.55251281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44446321
PAW double counting = 5757.36327986 -5695.91886688
entropy T*S EENTRO = 0.01634231
eigenvalues EBANDS = -563.72468927
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43920906 eV
energy without entropy = -90.45555138 energy(sigma->0) = -90.44465650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1420111E-04 (-0.4039544E-06)
number of electron 50.0000119 magnetization
augmentation part 2.0427246 magnetization
Broyden mixing:
rms(total) = 0.25298E-03 rms(broyden)= 0.25285E-03
rms(prec ) = 0.31921E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9268
7.7112 4.6256 2.7359 2.7359 2.0335 1.7761 1.1047 1.1047 1.0633 1.0633
1.1266 1.1266 0.9912 0.9912 0.8927 0.8927 0.7809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.29762332
-Hartree energ DENC = -2820.54279573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44398283
PAW double counting = 5757.02839687 -5695.58388749
entropy T*S EENTRO = 0.01633502
eigenvalues EBANDS = -563.73402929
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43922326 eV
energy without entropy = -90.45555829 energy(sigma->0) = -90.44466827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1953550E-05 (-0.3642859E-06)
number of electron 50.0000119 magnetization
augmentation part 2.0427246 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.29762332
-Hartree energ DENC = -2820.53818049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44363980
PAW double counting = 5757.01916051 -5695.57457487
entropy T*S EENTRO = 0.01633149
eigenvalues EBANDS = -563.73837617
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43922522 eV
energy without entropy = -90.45555670 energy(sigma->0) = -90.44466905
--------------------------------------------------------------------------------------------------------
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 -79.6748 2 -79.7021 3 -79.6431 4 -79.6622 5 -93.0608
6 -93.0957 7 -92.9834 8 -92.8528 9 -39.6236 10 -39.6024
11 -39.6480 12 -39.6323 13 -39.6504 14 -39.6492 15 -39.7689
16 -39.7699 17 -39.8999 18 -43.9670
E-fermi : -5.8061 XC(G=0): -2.6553 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2299 2.00000
2 -24.0246 2.00000
3 -23.6826 2.00000
4 -23.3426 2.00000
5 -14.1030 2.00000
6 -13.3714 2.00000
7 -12.6521 2.00000
8 -11.5923 2.00000
9 -10.5787 2.00000
10 -9.7555 2.00000
11 -9.4614 2.00000
12 -9.2865 2.00000
13 -9.0446 2.00000
14 -8.6120 2.00000
15 -8.4756 2.00000
16 -8.2055 2.00000
17 -7.9022 2.00000
18 -7.7000 2.00000
19 -7.1802 2.00000
20 -6.8290 2.00000
21 -6.7031 2.00000
22 -6.5651 2.00000
23 -6.3817 2.00036
24 -6.2094 2.01515
25 -5.9680 1.98480
26 -0.0322 0.00000
27 0.0485 0.00000
28 0.5616 0.00000
29 0.6778 0.00000
30 0.7135 0.00000
31 1.1213 0.00000
32 1.3923 0.00000
33 1.5310 0.00000
34 1.6093 0.00000
35 1.6896 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2306 2.00000
2 -24.0251 2.00000
3 -23.6830 2.00000
4 -23.3431 2.00000
5 -14.1032 2.00000
6 -13.3717 2.00000
7 -12.6526 2.00000
8 -11.5926 2.00000
9 -10.5781 2.00000
10 -9.7556 2.00000
11 -9.4641 2.00000
12 -9.2867 2.00000
13 -9.0442 2.00000
14 -8.6124 2.00000
15 -8.4754 2.00000
16 -8.2054 2.00000
17 -7.9033 2.00000
18 -7.7009 2.00000
19 -7.1825 2.00000
20 -6.8303 2.00000
21 -6.7037 2.00000
22 -6.5662 2.00000
23 -6.3845 2.00034
24 -6.2033 2.01674
25 -5.9741 1.99901
26 0.0521 0.00000
27 0.0790 0.00000
28 0.5740 0.00000
29 0.6930 0.00000
30 0.7829 0.00000
31 0.9567 0.00000
32 1.2653 0.00000
33 1.4486 0.00000
34 1.6780 0.00000
35 1.6886 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2305 2.00000
2 -24.0251 2.00000
3 -23.6831 2.00000
4 -23.3430 2.00000
5 -14.1029 2.00000
6 -13.3715 2.00000
7 -12.6537 2.00000
8 -11.5930 2.00000
9 -10.5762 2.00000
10 -9.7560 2.00000
11 -9.4622 2.00000
12 -9.2885 2.00000
13 -9.0442 2.00000
14 -8.6110 2.00000
15 -8.4791 2.00000
16 -8.2072 2.00000
17 -7.9062 2.00000
18 -7.6994 2.00000
19 -7.1796 2.00000
20 -6.8304 2.00000
21 -6.7051 2.00000
22 -6.5672 2.00000
23 -6.3800 2.00038
24 -6.2107 2.01484
25 -5.9621 1.96946
26 0.0035 0.00000
27 0.0845 0.00000
28 0.5227 0.00000
29 0.6543 0.00000
30 0.9792 0.00000
31 0.9955 0.00000
32 1.0677 0.00000
33 1.4495 0.00000
34 1.6036 0.00000
35 1.7078 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2305 2.00000
2 -24.0250 2.00000
3 -23.6832 2.00000
4 -23.3429 2.00000
5 -14.1033 2.00000
6 -13.3714 2.00000
7 -12.6527 2.00000
8 -11.5932 2.00000
9 -10.5784 2.00000
10 -9.7563 2.00000
11 -9.4626 2.00000
12 -9.2878 2.00000
13 -9.0433 2.00000
14 -8.6112 2.00000
15 -8.4760 2.00000
16 -8.2067 2.00000
17 -7.9035 2.00000
18 -7.7003 2.00000
19 -7.1830 2.00000
20 -6.8267 2.00000
21 -6.7031 2.00000
22 -6.5643 2.00000
23 -6.3870 2.00032
24 -6.2099 2.01504
25 -5.9687 1.98644
26 0.0473 0.00000
27 0.1042 0.00000
28 0.4979 0.00000
29 0.6638 0.00000
30 0.7770 0.00000
31 1.0220 0.00000
32 1.1781 0.00000
33 1.4291 0.00000
34 1.6451 0.00000
35 1.7098 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2305 2.00000
2 -24.0250 2.00000
3 -23.6831 2.00000
4 -23.3430 2.00000
5 -14.1029 2.00000
6 -13.3715 2.00000
7 -12.6538 2.00000
8 -11.5928 2.00000
9 -10.5755 2.00000
10 -9.7555 2.00000
11 -9.4644 2.00000
12 -9.2882 2.00000
13 -9.0433 2.00000
14 -8.6109 2.00000
15 -8.4787 2.00000
16 -8.2066 2.00000
17 -7.9065 2.00000
18 -7.6996 2.00000
19 -7.1813 2.00000
20 -6.8309 2.00000
21 -6.7046 2.00000
22 -6.5674 2.00000
23 -6.3822 2.00036
24 -6.2038 2.01659
25 -5.9671 1.98247
26 0.0639 0.00000
27 0.1069 0.00000
28 0.5958 0.00000
29 0.7151 0.00000
30 0.8499 0.00000
31 1.0455 0.00000
32 1.2145 0.00000
33 1.3071 0.00000
34 1.4829 0.00000
35 1.5627 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2305 2.00000
2 -24.0251 2.00000
3 -23.6831 2.00000
4 -23.3428 2.00000
5 -14.1030 2.00000
6 -13.3712 2.00000
7 -12.6538 2.00000
8 -11.5931 2.00000
9 -10.5757 2.00000
10 -9.7563 2.00000
11 -9.4628 2.00000
12 -9.2894 2.00000
13 -9.0425 2.00000
14 -8.6097 2.00000
15 -8.4791 2.00000
16 -8.2079 2.00000
17 -7.9068 2.00000
18 -7.6991 2.00000
19 -7.1817 2.00000
20 -6.8270 2.00000
21 -6.7042 2.00000
22 -6.5657 2.00000
23 -6.3846 2.00034
24 -6.2108 2.01482
25 -5.9619 1.96885
26 0.0579 0.00000
27 0.1318 0.00000
28 0.5477 0.00000
29 0.6868 0.00000
30 0.8106 0.00000
31 1.0061 0.00000
32 1.1453 0.00000
33 1.3323 0.00000
34 1.4664 0.00000
35 1.7555 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2304 2.00000
2 -24.0249 2.00000
3 -23.6831 2.00000
4 -23.3430 2.00000
5 -14.1034 2.00000
6 -13.3714 2.00000
7 -12.6527 2.00000
8 -11.5930 2.00000
9 -10.5777 2.00000
10 -9.7560 2.00000
11 -9.4647 2.00000
12 -9.2875 2.00000
13 -9.0425 2.00000
14 -8.6111 2.00000
15 -8.4756 2.00000
16 -8.2061 2.00000
17 -7.9039 2.00000
18 -7.7006 2.00000
19 -7.1848 2.00000
20 -6.8271 2.00000
21 -6.7027 2.00000
22 -6.5647 2.00000
23 -6.3888 2.00030
24 -6.2031 2.01678
25 -5.9738 1.99839
26 0.0641 0.00000
27 0.1810 0.00000
28 0.6212 0.00000
29 0.6546 0.00000
30 0.8038 0.00000
31 1.0032 0.00000
32 1.2026 0.00000
33 1.2913 0.00000
34 1.4322 0.00000
35 1.6160 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2301 2.00000
2 -24.0247 2.00000
3 -23.6827 2.00000
4 -23.3426 2.00000
5 -14.1028 2.00000
6 -13.3711 2.00000
7 -12.6537 2.00000
8 -11.5927 2.00000
9 -10.5747 2.00000
10 -9.7556 2.00000
11 -9.4647 2.00000
12 -9.2887 2.00000
13 -9.0414 2.00000
14 -8.6093 2.00000
15 -8.4783 2.00000
16 -8.2069 2.00000
17 -7.9067 2.00000
18 -7.6986 2.00000
19 -7.1829 2.00000
20 -6.8270 2.00000
21 -6.7032 2.00000
22 -6.5656 2.00000
23 -6.3860 2.00032
24 -6.2033 2.01674
25 -5.9665 1.98116
26 0.1050 0.00000
27 0.1638 0.00000
28 0.5891 0.00000
29 0.6709 0.00000
30 0.9607 0.00000
31 1.0967 0.00000
32 1.1331 0.00000
33 1.3014 0.00000
34 1.4219 0.00000
35 1.5184 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
13.679 -16.761 -0.033 -0.020 0.001 0.041 0.025 -0.001
-16.761 20.566 0.042 0.026 -0.001 -0.052 -0.032 0.001
-0.033 0.042 -10.240 0.019 -0.042 12.647 -0.025 0.056
-0.020 0.026 0.019 -10.255 0.068 -0.025 12.668 -0.090
0.001 -0.001 -0.042 0.068 -10.337 0.056 -0.090 12.778
0.041 -0.052 12.647 -0.025 0.056 -15.540 0.034 -0.076
0.025 -0.032 -0.025 12.668 -0.090 0.034 -15.567 0.121
-0.001 0.001 0.056 -0.090 12.778 -0.076 0.121 -15.715
total augmentation occupancy for first ion, spin component: 1
3.025 0.581 0.113 0.069 -0.005 0.045 0.028 -0.002
0.581 0.141 0.105 0.064 -0.002 0.020 0.013 -0.000
0.113 0.105 2.268 -0.037 0.084 0.276 -0.026 0.058
0.069 0.064 -0.037 2.310 -0.138 -0.026 0.299 -0.093
-0.005 -0.002 0.084 -0.138 2.465 0.058 -0.093 0.409
0.045 0.020 0.276 -0.026 0.058 0.038 -0.007 0.016
0.028 0.013 -0.026 0.299 -0.093 -0.007 0.045 -0.026
-0.002 -0.000 0.058 -0.093 0.409 0.016 -0.026 0.076
------------------------ 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 -35.90321 875.75173 11.44705 -12.82428 -100.96313 -595.69779
Hartree 705.35265 1323.38127 791.81765 -34.53383 -58.52120 -429.07250
E(xc) -204.24001 -203.64616 -204.43987 0.14102 -0.09173 -0.30836
Local -1246.30390 -2755.34877 -1396.11756 57.78167 155.39128 1013.05174
n-local 17.08469 16.89290 15.78874 0.37493 -0.37055 -0.22324
augment 7.02356 6.56201 8.14115 -0.69929 0.22516 0.39621
Kinetic 746.69659 726.10538 763.27605 -10.19305 4.25160 11.77472
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7565848 -2.7685687 -2.5537275 0.0471856 -0.0785702 -0.0792187
in kB -4.4165377 -4.4357380 -4.0915243 0.0755997 -0.1258834 -0.1269225
external PRESSURE = -4.3146000 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
-----------------------------------------------------------------------------------------------
-.273E+02 0.160E+03 0.594E+02 0.277E+02 -.173E+03 -.677E+02 -.222E+00 0.134E+02 0.817E+01 -.105E-03 -.437E-03 0.398E-03
-.472E+02 -.346E+02 0.142E+03 0.408E+02 0.293E+02 -.158E+03 0.647E+01 0.530E+01 0.163E+02 0.445E-03 0.297E-03 0.120E-03
0.128E+02 0.655E+02 -.153E+03 -.719E+00 -.696E+02 0.167E+03 -.121E+02 0.430E+01 -.143E+02 -.588E-04 -.323E-03 0.177E-03
0.982E+02 -.153E+03 0.432E+02 -.128E+03 0.155E+03 -.669E+02 0.297E+02 -.165E+01 0.236E+02 -.631E-03 0.607E-03 -.170E-04
0.104E+03 0.139E+03 0.405E-02 -.107E+03 -.141E+03 -.348E+00 0.266E+01 0.216E+01 0.290E+00 -.284E-03 -.224E-03 0.382E-03
-.156E+03 0.662E+02 0.177E+02 0.160E+03 -.672E+02 -.171E+02 -.391E+01 0.902E+00 -.480E+00 0.602E-03 -.951E-03 0.561E-03
0.901E+02 -.386E+02 -.139E+03 -.917E+02 0.405E+02 0.142E+03 0.166E+01 -.198E+01 -.242E+01 -.739E-04 0.375E-03 -.198E-03
-.254E+02 -.144E+03 0.416E+02 0.250E+02 0.148E+03 -.417E+02 0.351E+00 -.323E+01 0.200E+00 -.861E-04 0.134E-02 0.584E-04
0.652E+01 0.452E+02 -.219E+02 -.637E+01 -.480E+02 0.234E+02 -.159E+00 0.281E+01 -.151E+01 -.387E-04 -.661E-04 0.302E-04
0.449E+02 0.140E+02 0.265E+02 -.475E+02 -.139E+02 -.284E+02 0.255E+01 -.176E+00 0.188E+01 -.303E-04 -.488E-04 0.810E-04
-.319E+02 0.305E+02 0.313E+02 0.334E+02 -.324E+02 -.336E+02 -.146E+01 0.190E+01 0.217E+01 0.651E-04 -.116E-03 -.129E-04
-.424E+02 -.579E+00 -.300E+02 0.443E+02 0.124E+01 0.325E+02 -.189E+01 -.657E+00 -.243E+01 0.805E-04 -.448E-04 0.861E-04
0.492E+02 0.853E-01 -.167E+02 -.524E+02 -.451E+00 0.170E+02 0.318E+01 0.362E+00 -.252E+00 -.194E-04 0.198E-04 0.163E-04
-.839E+01 -.160E+02 -.460E+02 0.975E+01 0.169E+02 0.488E+02 -.135E+01 -.882E+00 -.273E+01 -.102E-04 0.511E-04 0.210E-04
0.274E+02 -.246E+02 0.250E+02 -.302E+02 0.255E+02 -.262E+02 0.279E+01 -.914E+00 0.121E+01 0.232E-04 0.920E-04 0.666E-05
-.301E+02 -.256E+02 0.231E+02 0.325E+02 0.269E+02 -.247E+02 -.235E+01 -.126E+01 0.161E+01 -.190E-04 0.959E-04 -.209E-04
-.165E+02 -.292E+02 -.244E+02 0.168E+02 0.301E+02 0.272E+02 -.253E+00 -.941E+00 -.280E+01 -.293E-04 0.988E-04 0.315E-04
-.666E+02 -.683E+02 -.707E+01 0.736E+02 0.729E+02 0.710E+01 -.691E+01 -.462E+01 -.700E-01 -.353E-03 -.119E-03 0.123E-04
-----------------------------------------------------------------------------------------------
-.187E+02 -.148E+02 -.285E+02 0.000E+00 0.568E-13 -.711E-13 0.187E+02 0.148E+02 0.285E+02 -.523E-03 0.641E-03 0.173E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.60388 2.59792 4.80989 0.171246 0.027745 -0.099284
5.50571 4.79654 3.52597 -0.002955 0.055800 -0.044046
3.22734 3.65583 6.87718 -0.033193 0.190201 0.134237
2.77285 6.26175 6.14860 -0.069688 0.061709 -0.068623
3.27340 2.46769 5.75039 -0.067751 -0.099692 -0.052517
5.92907 3.40016 4.27232 -0.054982 -0.039349 0.050582
2.54530 5.09959 7.29732 0.050973 -0.129012 0.052876
5.40993 6.43889 3.58864 0.016988 -0.017518 0.014836
3.34715 1.16069 6.45229 -0.004124 -0.013184 0.033508
2.07340 2.55322 4.87526 -0.044893 -0.002970 -0.018881
6.59775 2.53043 3.27786 0.015881 -0.037427 -0.047398
6.82044 3.71665 5.42212 0.009193 0.005382 0.052514
1.07723 4.92617 7.41093 -0.050657 -0.004338 -0.014777
3.18130 5.51511 8.57503 0.014517 -0.030701 0.060914
4.10910 6.87303 3.01671 -0.032616 0.014784 -0.023425
6.53551 7.04243 2.81791 -0.004009 -0.010243 0.015291
5.50145 6.90579 5.01226 0.008485 0.011791 -0.008202
3.59005 6.78331 6.17992 0.077586 0.017019 -0.037606
-----------------------------------------------------------------------------------
total drift: 0.000555 0.014537 -0.015462
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4392252179 eV
energy without entropy= -90.4555567037 energy(sigma->0) = -90.44466905
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.982 0.005 4.221
2 1.234 2.976 0.005 4.215
3 1.237 2.972 0.005 4.214
4 1.245 2.948 0.011 4.203
5 0.671 0.963 0.313 1.947
6 0.670 0.960 0.311 1.941
7 0.675 0.964 0.300 1.939
8 0.687 0.977 0.205 1.868
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.75 1.15 26.08
total amount of memory used by VASP MPI-rank0 218273. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1523. 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): 159.961
User time (sec): 159.165
System time (sec): 0.796
Elapsed time (sec): 160.202
Maximum memory used (kb): 892036.
Average memory used (kb): N/A
Minor page faults: 172402
Major page faults: 0
Voluntary context switches: 3376