iterations/neb0_image03_iter211_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 06:20:24
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 0.457 0.267 0.490- 6 1.62 5 1.65
2 0.532 0.495 0.369- 6 1.64 8 1.65
3 0.305 0.349 0.701- 5 1.63 7 1.66
4 0.318 0.618 0.630- 18 0.98 7 1.69
5 0.324 0.238 0.583- 9 1.50 10 1.50 3 1.63 1 1.65
6 0.582 0.352 0.430- 11 1.48 12 1.48 1 1.62 2 1.64
7 0.256 0.504 0.739- 14 1.48 13 1.49 3 1.66 4 1.69
8 0.565 0.656 0.362- 17 1.48 16 1.49 15 1.49 2 1.65
9 0.341 0.105 0.650- 5 1.50
10 0.206 0.240 0.490- 5 1.50
11 0.641 0.271 0.321- 6 1.48
12 0.682 0.377 0.537- 6 1.48
13 0.108 0.511 0.737- 7 1.49
14 0.317 0.537 0.869- 7 1.48
15 0.437 0.724 0.325- 8 1.49
16 0.666 0.683 0.256- 8 1.49
17 0.615 0.709 0.491- 8 1.48
18 0.258 0.637 0.554- 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)
0.457233230 0.266990340 0.490445260
0.532431340 0.495148600 0.368979190
0.305049960 0.349363030 0.700547740
0.317509580 0.617542020 0.629685740
0.324073720 0.238207520 0.582939400
0.582092730 0.351529410 0.429916800
0.256392940 0.503581880 0.738656390
0.565014200 0.656321470 0.361581730
0.340527960 0.105107020 0.649577970
0.206114680 0.239823260 0.490005840
0.640933280 0.271248520 0.320994310
0.682369490 0.376611970 0.536508800
0.107712070 0.510641000 0.736767590
0.316810790 0.536509610 0.869192390
0.437137580 0.724448760 0.324952390
0.666129530 0.682837180 0.255502600
0.614688130 0.709342520 0.490811550
0.257865000 0.637263960 0.553992000
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)
0.45723323 0.26699034 0.49044526
0.53243134 0.49514860 0.36897919
0.30504996 0.34936303 0.70054774
0.31750958 0.61754202 0.62968574
0.32407372 0.23820752 0.58293940
0.58209273 0.35152941 0.42991680
0.25639294 0.50358188 0.73865639
0.56501420 0.65632147 0.36158173
0.34052796 0.10510702 0.64957797
0.20611468 0.23982326 0.49000584
0.64093328 0.27124852 0.32099431
0.68236949 0.37661197 0.53650880
0.10771207 0.51064100 0.73676759
0.31681079 0.53650961 0.86919239
0.43713758 0.72444876 0.32495239
0.66612953 0.68283718 0.25550260
0.61468813 0.70934252 0.49081155
0.25786500 0.63726396 0.55399200
position of ions in cartesian coordinates (Angst):
4.57233230 2.66990340 4.90445260
5.32431340 4.95148600 3.68979190
3.05049960 3.49363030 7.00547740
3.17509580 6.17542020 6.29685740
3.24073720 2.38207520 5.82939400
5.82092730 3.51529410 4.29916800
2.56392940 5.03581880 7.38656390
5.65014200 6.56321470 3.61581730
3.40527960 1.05107020 6.49577970
2.06114680 2.39823260 4.90005840
6.40933280 2.71248520 3.20994310
6.82369490 3.76611970 5.36508800
1.07712070 5.10641000 7.36767590
3.16810790 5.36509610 8.69192390
4.37137580 7.24448760 3.24952390
6.66129530 6.82837180 2.55502600
6.14688130 7.09342520 4.90811550
2.57865000 6.37263960 5.53992000
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1344
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) : 0.3625962E+03 (-0.1431823E+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 = 846.04258570
-Hartree energ DENC = -2642.18909597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.72526966
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00881589
eigenvalues EBANDS = -273.71623247
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.59616081 eV
energy without entropy = 362.58734492 energy(sigma->0) = 362.59322218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3627393E+03 (-0.3531876E+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 = 846.04258570
-Hartree energ DENC = -2642.18909597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.72526966
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00214560
eigenvalues EBANDS = -636.44886443
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -0.14314144 eV
energy without entropy = -0.14528705 energy(sigma->0) = -0.14385665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9578155E+02 (-0.9546229E+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 = 846.04258570
-Hartree energ DENC = -2642.18909597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.72526966
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01974831
eigenvalues EBANDS = -732.24801860
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.92469290 eV
energy without entropy = -95.94444121 energy(sigma->0) = -95.93127567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4272101E+01 (-0.4260442E+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 = 846.04258570
-Hartree energ DENC = -2642.18909597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.72526966
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02307021
eigenvalues EBANDS = -736.52344177
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19679417 eV
energy without entropy = -100.21986439 energy(sigma->0) = -100.20448424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8610851E-01 (-0.8607764E-01)
number of electron 50.0000044 magnetization
augmentation part 2.6632229 magnetization
Broyden mixing:
rms(total) = 0.22146E+01 rms(broyden)= 0.22136E+01
rms(prec ) = 0.27269E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.04258570
-Hartree energ DENC = -2642.18909597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.72526966
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02270649
eigenvalues EBANDS = -736.60918656
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28290268 eV
energy without entropy = -100.30560917 energy(sigma->0) = -100.29047151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8593615E+01 (-0.3092317E+01)
number of electron 50.0000034 magnetization
augmentation part 2.1000931 magnetization
Broyden mixing:
rms(total) = 0.11670E+01 rms(broyden)= 0.11666E+01
rms(prec ) = 0.13017E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1647
1.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.04258570
-Hartree energ DENC = -2745.20036784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.47346448
PAW double counting = 3094.53144413 -3032.92968686
entropy T*S EENTRO = 0.02821097
eigenvalues EBANDS = -630.27008925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68928748 eV
energy without entropy = -91.71749846 energy(sigma->0) = -91.69869114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8329877E+00 (-0.1815046E+00)
number of electron 50.0000034 magnetization
augmentation part 2.0126375 magnetization
Broyden mixing:
rms(total) = 0.48569E+00 rms(broyden)= 0.48562E+00
rms(prec ) = 0.59443E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2599
1.1394 1.3805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.04258570
-Hartree energ DENC = -2771.49195878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.55775253
PAW double counting = 4702.20071122 -4640.69971433
entropy T*S EENTRO = 0.02248744
eigenvalues EBANDS = -605.12331472
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85629975 eV
energy without entropy = -90.87878719 energy(sigma->0) = -90.86379556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3981633E+00 (-0.5642814E-01)
number of electron 50.0000035 magnetization
augmentation part 2.0365841 magnetization
Broyden mixing:
rms(total) = 0.16926E+00 rms(broyden)= 0.16924E+00
rms(prec ) = 0.23346E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4657
2.1934 1.1019 1.1019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.04258570
-Hartree energ DENC = -2786.51318726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.79531259
PAW double counting = 5409.65465487 -5348.15109790
entropy T*S EENTRO = 0.01918262
eigenvalues EBANDS = -590.94073824
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.45813643 eV
energy without entropy = -90.47731905 energy(sigma->0) = -90.46453063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9472331E-01 (-0.1417022E-01)
number of electron 50.0000035 magnetization
augmentation part 2.0398771 magnetization
Broyden mixing:
rms(total) = 0.44417E-01 rms(broyden)= 0.44393E-01
rms(prec ) = 0.90521E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5163
2.3679 1.1088 1.1088 1.4795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.04258570
-Hartree energ DENC = -2802.82371016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.83932483
PAW double counting = 5711.27592588 -5649.82832115
entropy T*S EENTRO = 0.01789981
eigenvalues EBANDS = -575.52226922
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36341312 eV
energy without entropy = -90.38131292 energy(sigma->0) = -90.36937972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.7655226E-02 (-0.5542480E-02)
number of electron 50.0000035 magnetization
augmentation part 2.0281039 magnetization
Broyden mixing:
rms(total) = 0.34875E-01 rms(broyden)= 0.34858E-01
rms(prec ) = 0.58943E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5208
2.2336 2.2336 0.9089 1.1140 1.1140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.04258570
-Hartree energ DENC = -2811.97893490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22556650
PAW double counting = 5747.77254127 -5686.33939219
entropy T*S EENTRO = 0.01640219
eigenvalues EBANDS = -566.72967766
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35575789 eV
energy without entropy = -90.37216008 energy(sigma->0) = -90.36122529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3529727E-02 (-0.8756441E-03)
number of electron 50.0000035 magnetization
augmentation part 2.0309796 magnetization
Broyden mixing:
rms(total) = 0.15521E-01 rms(broyden)= 0.15519E-01
rms(prec ) = 0.35802E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5333
2.6354 1.9246 1.0357 1.1588 1.2225 1.2225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.04258570
-Hartree energ DENC = -2812.77844108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.16632916
PAW double counting = 5694.38830488 -5632.92070441
entropy T*S EENTRO = 0.01642979
eigenvalues EBANDS = -565.90894286
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35928762 eV
energy without entropy = -90.37571741 energy(sigma->0) = -90.36476422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.4049257E-02 (-0.8750105E-03)
number of electron 50.0000035 magnetization
augmentation part 2.0355015 magnetization
Broyden mixing:
rms(total) = 0.14473E-01 rms(broyden)= 0.14461E-01
rms(prec ) = 0.25554E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5384
2.6701 2.6701 0.9638 1.1561 1.1561 1.0763 1.0763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.04258570
-Hartree energ DENC = -2815.40109066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24226617
PAW double counting = 5691.74039746 -5630.25812032
entropy T*S EENTRO = 0.01643417
eigenvalues EBANDS = -563.38096057
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36333687 eV
energy without entropy = -90.37977104 energy(sigma->0) = -90.36881493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 917
total energy-change (2. order) :-0.2685740E-02 (-0.1821078E-03)
number of electron 50.0000035 magnetization
augmentation part 2.0342970 magnetization
Broyden mixing:
rms(total) = 0.83994E-02 rms(broyden)= 0.83977E-02
rms(prec ) = 0.16096E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6448
3.4116 2.5666 1.9221 0.9090 1.0885 1.0885 1.0861 1.0861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.04258570
-Hartree energ DENC = -2816.29838065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22832637
PAW double counting = 5673.54158798 -5612.05579308
entropy T*S EENTRO = 0.01606280
eigenvalues EBANDS = -562.47556292
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36602261 eV
energy without entropy = -90.38208541 energy(sigma->0) = -90.37137688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.3567539E-02 (-0.1679437E-03)
number of electron 50.0000035 magnetization
augmentation part 2.0326833 magnetization
Broyden mixing:
rms(total) = 0.64730E-02 rms(broyden)= 0.64694E-02
rms(prec ) = 0.10102E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6751
4.1486 2.4095 2.4095 0.9825 0.9825 1.1258 1.1258 1.0393 0.8522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.04258570
-Hartree energ DENC = -2817.77553015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26559147
PAW double counting = 5685.10967872 -5623.62420421
entropy T*S EENTRO = 0.01578024
eigenvalues EBANDS = -561.03864313
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36959015 eV
energy without entropy = -90.38537040 energy(sigma->0) = -90.37485023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2429599E-02 (-0.4892676E-04)
number of electron 50.0000035 magnetization
augmentation part 2.0316942 magnetization
Broyden mixing:
rms(total) = 0.55757E-02 rms(broyden)= 0.55747E-02
rms(prec ) = 0.79767E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7152
4.9244 2.5694 2.3801 1.0269 1.0269 1.1135 1.1135 1.1552 0.9211 0.9211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.04258570
-Hartree energ DENC = -2818.32484192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28018694
PAW double counting = 5690.90344084 -5629.42132741
entropy T*S EENTRO = 0.01576309
eigenvalues EBANDS = -560.50297818
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37201975 eV
energy without entropy = -90.38778284 energy(sigma->0) = -90.37727411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1160998E-02 (-0.4645425E-04)
number of electron 50.0000035 magnetization
augmentation part 2.0330179 magnetization
Broyden mixing:
rms(total) = 0.17726E-02 rms(broyden)= 0.17678E-02
rms(prec ) = 0.34655E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8176
5.9198 2.8053 2.4824 1.6840 1.0432 1.0432 1.0974 1.0974 0.9032 0.9588
0.9588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.04258570
-Hartree energ DENC = -2818.28333380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26877671
PAW double counting = 5686.31237359 -5624.82739803
entropy T*S EENTRO = 0.01587268
eigenvalues EBANDS = -560.53720879
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37318075 eV
energy without entropy = -90.38905343 energy(sigma->0) = -90.37847164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1157994E-02 (-0.1735089E-04)
number of electron 50.0000035 magnetization
augmentation part 2.0334087 magnetization
Broyden mixing:
rms(total) = 0.26363E-02 rms(broyden)= 0.26359E-02
rms(prec ) = 0.34163E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8001
6.1893 2.9013 2.3146 2.0265 1.0285 1.0285 1.1387 1.1387 1.0678 0.8704
0.9482 0.9482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.04258570
-Hartree energ DENC = -2818.24809982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26127557
PAW double counting = 5685.38072643 -5623.89520428
entropy T*S EENTRO = 0.01586759
eigenvalues EBANDS = -560.56664111
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37433874 eV
energy without entropy = -90.39020633 energy(sigma->0) = -90.37962794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.4098020E-03 (-0.3819411E-05)
number of electron 50.0000035 magnetization
augmentation part 2.0336112 magnetization
Broyden mixing:
rms(total) = 0.19510E-02 rms(broyden)= 0.19508E-02
rms(prec ) = 0.25582E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8775
6.5168 3.3294 2.6055 1.8982 1.8982 1.0605 1.0605 1.0405 1.0405 1.0766
1.0766 0.9346 0.8696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.04258570
-Hartree energ DENC = -2818.20646202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25738091
PAW double counting = 5685.30350308 -5623.81691040
entropy T*S EENTRO = 0.01583456
eigenvalues EBANDS = -560.60583158
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37474854 eV
energy without entropy = -90.39058311 energy(sigma->0) = -90.38002673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2570511E-03 (-0.1140086E-04)
number of electron 50.0000035 magnetization
augmentation part 2.0328897 magnetization
Broyden mixing:
rms(total) = 0.94940E-03 rms(broyden)= 0.94733E-03
rms(prec ) = 0.12358E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9093
7.2390 3.9522 2.5448 2.3452 1.5458 1.0643 1.0643 1.0635 1.0635 1.0974
1.0974 0.9637 0.9141 0.7749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.04258570
-Hartree energ DENC = -2818.27735296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26189871
PAW double counting = 5688.68297694 -5627.19760511
entropy T*S EENTRO = 0.01579969
eigenvalues EBANDS = -560.53845976
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37500560 eV
energy without entropy = -90.39080528 energy(sigma->0) = -90.38027216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.6020346E-04 (-0.1275114E-05)
number of electron 50.0000035 magnetization
augmentation part 2.0329541 magnetization
Broyden mixing:
rms(total) = 0.76088E-03 rms(broyden)= 0.76081E-03
rms(prec ) = 0.94292E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8730
7.3032 3.9091 2.5115 2.5115 1.6144 1.1123 1.1123 1.0519 1.0519 1.1295
1.1295 1.0091 0.9503 0.8493 0.8493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.04258570
-Hartree energ DENC = -2818.23871659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25955503
PAW double counting = 5687.65697865 -5626.17122530
entropy T*S EENTRO = 0.01581542
eigenvalues EBANDS = -560.57520990
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37506580 eV
energy without entropy = -90.39088122 energy(sigma->0) = -90.38033761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.4743792E-04 (-0.1004351E-05)
number of electron 50.0000035 magnetization
augmentation part 2.0330378 magnetization
Broyden mixing:
rms(total) = 0.29589E-03 rms(broyden)= 0.29558E-03
rms(prec ) = 0.37820E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9486
7.6605 4.4934 2.6562 2.6562 2.1254 1.1376 1.1376 1.4292 1.0292 1.0292
1.1356 1.1356 0.9144 0.9144 0.9135 0.8088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.04258570
-Hartree energ DENC = -2818.23326767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25949469
PAW double counting = 5686.98629184 -5625.50056293
entropy T*S EENTRO = 0.01582924
eigenvalues EBANDS = -560.58063530
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37511324 eV
energy without entropy = -90.39094247 energy(sigma->0) = -90.38038965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.2457400E-04 (-0.5055667E-06)
number of electron 50.0000035 magnetization
augmentation part 2.0330252 magnetization
Broyden mixing:
rms(total) = 0.20971E-03 rms(broyden)= 0.20958E-03
rms(prec ) = 0.26634E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9402
7.7409 4.8756 2.9072 2.5320 2.1098 1.6905 1.1712 1.1712 1.0689 1.0689
1.1178 1.1178 0.9088 0.9088 0.9007 0.9007 0.7919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.04258570
-Hartree energ DENC = -2818.23580005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25983010
PAW double counting = 5686.81993262 -5625.33435512
entropy T*S EENTRO = 0.01583251
eigenvalues EBANDS = -560.57831476
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37513781 eV
energy without entropy = -90.39097032 energy(sigma->0) = -90.38041531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.3350781E-05 (-0.1521658E-06)
number of electron 50.0000035 magnetization
augmentation part 2.0330252 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.04258570
-Hartree energ DENC = -2818.23126347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25951030
PAW double counting = 5686.70647570 -5625.22079931
entropy T*S EENTRO = 0.01582778
eigenvalues EBANDS = -560.58262906
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37514116 eV
energy without entropy = -90.39096894 energy(sigma->0) = -90.38041709
--------------------------------------------------------------------------------------------------------
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 -79.6511 2 -79.5836 3 -79.6987 4 -79.6222 5 -93.0988
6 -92.9717 7 -93.1500 8 -92.6280 9 -39.5429 10 -39.5243
11 -39.5596 12 -39.5471 13 -39.8385 14 -39.8167 15 -39.5816
16 -39.5916 17 -39.6282 18 -43.8055
E-fermi : -5.7243 XC(G=0): -2.6725 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1483 2.00000
2 -23.9060 2.00000
3 -23.6259 2.00000
4 -23.3189 2.00000
5 -14.0724 2.00000
6 -13.3021 2.00000
7 -12.4472 2.00000
8 -11.4642 2.00000
9 -10.4480 2.00000
10 -9.8980 2.00000
11 -9.4198 2.00000
12 -9.1727 2.00000
13 -9.0104 2.00000
14 -8.7319 2.00000
15 -8.2535 2.00000
16 -8.0429 2.00000
17 -7.8458 2.00000
18 -7.6476 2.00000
19 -7.2465 2.00000
20 -6.7874 2.00000
21 -6.6326 2.00000
22 -6.4637 2.00000
23 -6.3752 2.00004
24 -6.1323 2.01403
25 -5.8858 1.98383
26 -0.1424 0.00000
27 0.2249 0.00000
28 0.5719 0.00000
29 0.6189 0.00000
30 0.6736 0.00000
31 1.0957 0.00000
32 1.4787 0.00000
33 1.5583 0.00000
34 1.6404 0.00000
35 1.6555 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1487 2.00000
2 -23.9066 2.00000
3 -23.6264 2.00000
4 -23.3194 2.00000
5 -14.0726 2.00000
6 -13.3024 2.00000
7 -12.4477 2.00000
8 -11.4648 2.00000
9 -10.4468 2.00000
10 -9.8994 2.00000
11 -9.4214 2.00000
12 -9.1724 2.00000
13 -9.0100 2.00000
14 -8.7329 2.00000
15 -8.2542 2.00000
16 -8.0433 2.00000
17 -7.8465 2.00000
18 -7.6476 2.00000
19 -7.2479 2.00000
20 -6.7893 2.00000
21 -6.6332 2.00000
22 -6.4656 2.00000
23 -6.3762 2.00004
24 -6.1287 2.01489
25 -5.8908 1.99574
26 -0.0187 0.00000
27 0.2878 0.00000
28 0.5109 0.00000
29 0.5996 0.00000
30 0.7068 0.00000
31 0.9522 0.00000
32 1.2268 0.00000
33 1.4740 0.00000
34 1.6830 0.00000
35 1.7755 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1488 2.00000
2 -23.9066 2.00000
3 -23.6264 2.00000
4 -23.3193 2.00000
5 -14.0724 2.00000
6 -13.3024 2.00000
7 -12.4483 2.00000
8 -11.4648 2.00000
9 -10.4458 2.00000
10 -9.8993 2.00000
11 -9.4230 2.00000
12 -9.1733 2.00000
13 -9.0091 2.00000
14 -8.7297 2.00000
15 -8.2542 2.00000
16 -8.0473 2.00000
17 -7.8490 2.00000
18 -7.6497 2.00000
19 -7.2460 2.00000
20 -6.7887 2.00000
21 -6.6330 2.00000
22 -6.4603 2.00000
23 -6.3773 2.00004
24 -6.1334 2.01378
25 -5.8828 1.97616
26 -0.1187 0.00000
27 0.2896 0.00000
28 0.5072 0.00000
29 0.6295 0.00000
30 0.8905 0.00000
31 1.0235 0.00000
32 1.0708 0.00000
33 1.5614 0.00000
34 1.6457 0.00000
35 1.6769 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1489 2.00000
2 -23.9066 2.00000
3 -23.6264 2.00000
4 -23.3193 2.00000
5 -14.0727 2.00000
6 -13.3021 2.00000
7 -12.4479 2.00000
8 -11.4647 2.00000
9 -10.4480 2.00000
10 -9.8984 2.00000
11 -9.4205 2.00000
12 -9.1743 2.00000
13 -9.0092 2.00000
14 -8.7335 2.00000
15 -8.2515 2.00000
16 -8.0449 2.00000
17 -7.8463 2.00000
18 -7.6491 2.00000
19 -7.2488 2.00000
20 -6.7859 2.00000
21 -6.6329 2.00000
22 -6.4654 2.00000
23 -6.3758 2.00004
24 -6.1333 2.01379
25 -5.8865 1.98555
26 -0.1248 0.00000
27 0.2482 0.00000
28 0.5198 0.00000
29 0.6557 0.00000
30 0.7788 0.00000
31 1.0507 0.00000
32 1.2886 0.00000
33 1.4696 0.00000
34 1.5239 0.00000
35 1.7592 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1488 2.00000
2 -23.9065 2.00000
3 -23.6263 2.00000
4 -23.3194 2.00000
5 -14.0723 2.00000
6 -13.3023 2.00000
7 -12.4484 2.00000
8 -11.4650 2.00000
9 -10.4443 2.00000
10 -9.9002 2.00000
11 -9.4243 2.00000
12 -9.1724 2.00000
13 -9.0082 2.00000
14 -8.7303 2.00000
15 -8.2543 2.00000
16 -8.0471 2.00000
17 -7.8492 2.00000
18 -7.6489 2.00000
19 -7.2465 2.00000
20 -6.7898 2.00000
21 -6.6325 2.00000
22 -6.4613 2.00000
23 -6.3774 2.00004
24 -6.1290 2.01481
25 -5.8871 1.98699
26 -0.0113 0.00000
27 0.3309 0.00000
28 0.5325 0.00000
29 0.6263 0.00000
30 0.8013 0.00000
31 1.0244 0.00000
32 1.1423 0.00000
33 1.3302 0.00000
34 1.4119 0.00000
35 1.7242 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1488 2.00000
2 -23.9065 2.00000
3 -23.6264 2.00000
4 -23.3194 2.00000
5 -14.0724 2.00000
6 -13.3021 2.00000
7 -12.4486 2.00000
8 -11.4646 2.00000
9 -10.4455 2.00000
10 -9.8992 2.00000
11 -9.4234 2.00000
12 -9.1744 2.00000
13 -9.0071 2.00000
14 -8.7309 2.00000
15 -8.2515 2.00000
16 -8.0487 2.00000
17 -7.8489 2.00000
18 -7.6504 2.00000
19 -7.2475 2.00000
20 -6.7866 2.00000
21 -6.6325 2.00000
22 -6.4613 2.00000
23 -6.3774 2.00004
24 -6.1336 2.01372
25 -5.8826 1.97559
26 -0.1252 0.00000
27 0.2895 0.00000
28 0.5978 0.00000
29 0.6760 0.00000
30 0.8118 0.00000
31 1.0291 0.00000
32 1.2332 0.00000
33 1.4068 0.00000
34 1.5347 0.00000
35 1.6459 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1488 2.00000
2 -23.9065 2.00000
3 -23.6263 2.00000
4 -23.3194 2.00000
5 -14.0727 2.00000
6 -13.3022 2.00000
7 -12.4480 2.00000
8 -11.4646 2.00000
9 -10.4466 2.00000
10 -9.8993 2.00000
11 -9.4216 2.00000
12 -9.1733 2.00000
13 -9.0083 2.00000
14 -8.7340 2.00000
15 -8.2516 2.00000
16 -8.0448 2.00000
17 -7.8464 2.00000
18 -7.6483 2.00000
19 -7.2492 2.00000
20 -6.7871 2.00000
21 -6.6326 2.00000
22 -6.4669 2.00000
23 -6.3761 2.00004
24 -6.1289 2.01484
25 -5.8908 1.99578
26 -0.0288 0.00000
27 0.2809 0.00000
28 0.5636 0.00000
29 0.6484 0.00000
30 0.8097 0.00000
31 1.0326 0.00000
32 1.2026 0.00000
33 1.3740 0.00000
34 1.4616 0.00000
35 1.7062 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1484 2.00000
2 -23.9062 2.00000
3 -23.6260 2.00000
4 -23.3189 2.00000
5 -14.0723 2.00000
6 -13.3019 2.00000
7 -12.4485 2.00000
8 -11.4643 2.00000
9 -10.4438 2.00000
10 -9.8999 2.00000
11 -9.4242 2.00000
12 -9.1732 2.00000
13 -9.0061 2.00000
14 -8.7310 2.00000
15 -8.2512 2.00000
16 -8.0481 2.00000
17 -7.8488 2.00000
18 -7.6492 2.00000
19 -7.2474 2.00000
20 -6.7873 2.00000
21 -6.6315 2.00000
22 -6.4619 2.00000
23 -6.3772 2.00004
24 -6.1287 2.01489
25 -5.8864 1.98527
26 -0.0274 0.00000
27 0.3156 0.00000
28 0.5800 0.00000
29 0.6625 0.00000
30 0.9071 0.00000
31 1.0815 0.00000
32 1.1844 0.00000
33 1.3424 0.00000
34 1.3767 0.00000
35 1.6911 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
13.677 -16.757 -0.029 -0.014 0.001 0.037 0.018 -0.001
-16.757 20.562 0.037 0.018 -0.001 -0.047 -0.023 0.002
-0.029 0.037 -10.240 0.027 -0.050 12.647 -0.036 0.067
-0.014 0.018 0.027 -10.251 0.069 -0.036 12.662 -0.092
0.001 -0.001 -0.050 0.069 -10.324 0.067 -0.092 12.760
0.037 -0.047 12.647 -0.036 0.067 -15.539 0.048 -0.090
0.018 -0.023 -0.036 12.662 -0.092 0.048 -15.559 0.123
-0.001 0.002 0.067 -0.092 12.760 -0.090 0.123 -15.690
total augmentation occupancy for first ion, spin component: 1
3.029 0.584 0.102 0.046 -0.000 0.041 0.019 -0.001
0.584 0.140 0.093 0.047 -0.005 0.018 0.009 -0.001
0.102 0.093 2.282 -0.056 0.102 0.284 -0.037 0.068
0.046 0.047 -0.056 2.312 -0.136 -0.037 0.301 -0.093
-0.000 -0.005 0.102 -0.136 2.456 0.068 -0.093 0.399
0.041 0.018 0.284 -0.037 0.068 0.040 -0.011 0.019
0.019 0.009 -0.037 0.301 -0.093 -0.011 0.046 -0.026
-0.001 -0.001 0.068 -0.093 0.399 0.019 -0.026 0.074
------------------------ 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 -92.65614 872.67215 66.02447 59.82046 -133.77535 -595.95519
Hartree 669.01399 1338.32780 810.89172 27.25241 -69.80972 -447.33584
E(xc) -204.12904 -203.48896 -204.10329 0.08125 -0.23447 -0.20974
Local -1160.73643 -2772.88434 -1456.87629 -84.73767 194.14092 1040.28703
n-local 16.19650 16.42112 17.45936 -0.08981 0.25975 0.72744
augment 7.56295 6.91408 7.09238 -0.04081 0.48000 -0.23439
Kinetic 753.77530 730.94616 748.66767 -2.30233 9.88081 2.78372
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4398179 -3.5589346 -3.3109231 -0.0165043 0.9419411 0.0630244
in kB -5.5111982 -5.7020444 -5.3046859 -0.0264428 1.5091566 0.1009763
external PRESSURE = -5.5059762 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
-----------------------------------------------------------------------------------------------
-.338E+02 0.153E+03 0.534E+02 0.341E+02 -.165E+03 -.592E+02 -.754E+00 0.118E+02 0.614E+01 -.165E-03 -.445E-03 0.179E-03
-.127E+02 -.421E+02 0.127E+03 -.362E+01 0.387E+02 -.138E+03 0.163E+02 0.333E+01 0.107E+02 0.202E-03 0.359E-03 -.278E-04
0.473E+02 0.796E+02 -.156E+03 -.416E+02 -.862E+02 0.173E+03 -.585E+01 0.726E+01 -.165E+02 -.762E-04 -.443E-03 0.347E-03
-.101E+02 -.170E+03 -.193E+02 0.445E+02 0.183E+03 0.302E+02 -.351E+02 -.136E+02 -.107E+02 0.241E-03 0.593E-03 0.185E-03
0.932E+02 0.146E+03 0.730E+01 -.959E+02 -.148E+03 -.756E+01 0.277E+01 0.205E+01 -.203E+00 -.270E-03 0.195E-03 0.612E-03
-.155E+03 0.642E+02 0.316E+02 0.159E+03 -.651E+02 -.316E+02 -.392E+01 0.105E+01 0.485E-01 0.334E-03 -.707E-03 0.196E-03
0.949E+02 -.501E+02 -.131E+03 -.969E+02 0.521E+02 0.133E+03 0.251E+01 -.182E+01 -.302E+01 0.155E-03 -.351E-03 -.173E-03
-.515E+02 -.141E+03 0.449E+02 0.522E+02 0.145E+03 -.450E+02 -.983E+00 -.321E+01 -.696E-01 0.325E-04 0.882E-03 -.419E-04
0.324E+01 0.454E+02 -.201E+02 -.289E+01 -.480E+02 0.214E+02 -.345E+00 0.279E+01 -.140E+01 -.570E-04 -.491E-04 0.251E-04
0.435E+02 0.157E+02 0.275E+02 -.458E+02 -.157E+02 -.293E+02 0.240E+01 -.154E-01 0.192E+01 -.534E-04 -.248E-04 0.271E-04
-.299E+02 0.290E+02 0.353E+02 0.312E+02 -.308E+02 -.378E+02 -.130E+01 0.177E+01 0.239E+01 0.588E-04 -.116E-03 -.152E-04
-.447E+02 0.132E+01 -.271E+02 0.469E+02 -.773E+00 0.295E+02 -.214E+01 -.520E+00 -.227E+01 0.848E-04 -.551E-04 0.438E-04
0.491E+02 -.708E+01 -.127E+02 -.523E+02 0.718E+01 0.127E+02 0.315E+01 -.159E+00 0.284E-01 -.231E-04 -.108E-04 0.105E-04
-.729E+01 -.143E+02 -.467E+02 0.866E+01 0.150E+02 0.497E+02 -.136E+01 -.741E+00 -.290E+01 -.144E-04 0.175E-04 0.159E-04
0.241E+02 -.300E+02 0.201E+02 -.267E+02 0.315E+02 -.208E+02 0.262E+01 -.140E+01 0.766E+00 -.176E-04 0.104E-03 0.993E-05
-.293E+02 -.185E+02 0.299E+02 0.314E+02 0.190E+02 -.322E+02 -.210E+01 -.564E+00 0.222E+01 0.127E-05 0.843E-04 -.311E-04
-.236E+02 -.280E+02 -.240E+02 0.247E+02 0.291E+02 0.269E+02 -.103E+01 -.115E+01 -.277E+01 -.373E-04 0.980E-04 -.428E-05
0.628E+02 -.377E+02 0.691E+02 -.670E+02 0.393E+02 -.748E+02 0.463E+01 -.177E+01 0.616E+01 0.107E-03 0.339E-04 0.156E-03
-----------------------------------------------------------------------------------------------
0.205E+02 -.508E+01 0.947E+01 0.142E-13 -.284E-13 -.284E-13 -.205E+02 0.509E+01 -.948E+01 0.502E-03 0.164E-03 0.151E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.57233 2.66990 4.90445 -0.389709 -0.158507 0.277090
5.32431 4.95149 3.68979 0.000226 -0.082345 -0.003564
3.05050 3.49363 7.00548 -0.193335 0.677024 0.326009
3.17510 6.17542 6.29686 -0.683362 -0.441237 0.069844
3.24074 2.38208 5.82939 0.069619 -0.414693 -0.456062
5.82093 3.51529 4.29917 0.188678 0.096282 -0.000319
2.56393 5.03582 7.38656 0.513311 0.167620 -0.730233
5.65014 6.56321 3.61582 -0.271946 0.148715 -0.151271
3.40528 1.05107 6.49578 0.000208 0.192390 -0.110431
2.06115 2.39823 4.90006 0.104685 0.005439 0.150464
6.40933 2.71249 3.20994 0.048979 -0.114685 -0.175463
6.82369 3.76612 5.36509 0.069075 0.030199 0.136116
1.07712 5.10641 7.36768 -0.040386 -0.058881 0.034712
3.16811 5.36510 8.69192 0.007308 0.007408 0.105436
4.37138 7.24449 3.24952 0.051275 0.025096 0.021962
6.66130 6.82837 2.55503 0.059876 -0.001878 -0.049676
6.14688 7.09343 4.90812 0.077236 0.002352 0.150371
2.57865 6.37264 5.53992 0.388265 -0.080299 0.405016
-----------------------------------------------------------------------------------
total drift: 0.002869 0.015544 -0.007678
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3751411620 eV
energy without entropy= -90.3909689433 energy(sigma->0) = -90.38041709
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.232 2.986 0.004 4.222
2 1.235 2.975 0.005 4.215
3 1.237 2.971 0.005 4.213
4 1.249 2.918 0.010 4.177
5 0.669 0.952 0.309 1.931
6 0.671 0.971 0.320 1.962
7 0.675 0.943 0.278 1.896
8 0.688 0.982 0.205 1.876
9 0.151 0.001 0.000 0.151
10 0.151 0.001 0.000 0.152
11 0.154 0.001 0.000 0.155
12 0.153 0.001 0.000 0.154
13 0.152 0.001 0.000 0.152
14 0.153 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.151 0.005 0.000 0.157
--------------------------------------------------
tot 9.17 15.71 1.14 26.02
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 163.119
User time (sec): 162.251
System time (sec): 0.868
Elapsed time (sec): 163.300
Maximum memory used (kb): 893224.
Average memory used (kb): N/A
Minor page faults: 158088
Major page faults: 0
Voluntary context switches: 4129