iterations/neb0_image04_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 0.470 0.261 0.491- 6 1.63 5 1.65
2 0.565 0.505 0.440- 6 1.64 8 1.65
3 0.281 0.354 0.666- 5 1.64 7 1.64
4 0.202 0.575 0.549- 18 0.97 7 1.65
5 0.326 0.232 0.566- 9 1.50 10 1.51 3 1.64 1 1.65
6 0.603 0.346 0.451- 11 1.49 12 1.49 1 1.63 2 1.64
7 0.232 0.508 0.697- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.591 0.664 0.406- 16 1.49 17 1.50 15 1.50 2 1.65
9 0.344 0.111 0.652- 5 1.50
10 0.224 0.210 0.458- 5 1.51
11 0.651 0.297 0.319- 6 1.49
12 0.705 0.327 0.557- 6 1.49
13 0.109 0.500 0.781- 7 1.49
14 0.342 0.578 0.768- 7 1.49
15 0.473 0.743 0.455- 8 1.50
16 0.604 0.683 0.258- 8 1.49
17 0.714 0.711 0.475- 8 1.50
18 0.173 0.667 0.542- 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)
0.469892710 0.260723920 0.490732860
0.565027120 0.505097410 0.440010680
0.280564080 0.353742140 0.666452070
0.201818100 0.575162420 0.548965530
0.326407140 0.232106730 0.566206650
0.602914630 0.346305690 0.450728630
0.231713760 0.507750010 0.696581830
0.590587110 0.664072990 0.405683820
0.344249820 0.110719160 0.652273430
0.224168510 0.209590680 0.457549880
0.650966180 0.297189310 0.319012970
0.705397550 0.327278310 0.557257570
0.108983470 0.500363030 0.780758030
0.342461340 0.577615450 0.768423720
0.473301890 0.743192910 0.455042680
0.604060940 0.683195740 0.258060520
0.714476520 0.711014310 0.475103150
0.173095040 0.667397510 0.542214350
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)
0.46989271 0.26072392 0.49073286
0.56502712 0.50509741 0.44001068
0.28056408 0.35374214 0.66645207
0.20181810 0.57516242 0.54896553
0.32640714 0.23210673 0.56620665
0.60291463 0.34630569 0.45072863
0.23171376 0.50775001 0.69658183
0.59058711 0.66407299 0.40568382
0.34424982 0.11071916 0.65227343
0.22416851 0.20959068 0.45754988
0.65096618 0.29718931 0.31901297
0.70539755 0.32727831 0.55725757
0.10898347 0.50036303 0.78075803
0.34246134 0.57761545 0.76842372
0.47330189 0.74319291 0.45504268
0.60406094 0.68319574 0.25806052
0.71447652 0.71101431 0.47510315
0.17309504 0.66739751 0.54221435
position of ions in cartesian coordinates (Angst):
4.69892710 2.60723920 4.90732860
5.65027120 5.05097410 4.40010680
2.80564080 3.53742140 6.66452070
2.01818100 5.75162420 5.48965530
3.26407140 2.32106730 5.66206650
6.02914630 3.46305690 4.50728630
2.31713760 5.07750010 6.96581830
5.90587110 6.64072990 4.05683820
3.44249820 1.10719160 6.52273430
2.24168510 2.09590680 4.57549880
6.50966180 2.97189310 3.19012970
7.05397550 3.27278310 5.57257570
1.08983470 5.00363030 7.80758030
3.42461340 5.77615450 7.68423720
4.73301890 7.43192910 4.55042680
6.04060940 6.83195740 2.58060520
7.14476520 7.11014310 4.75103150
1.73095040 6.67397510 5.42214350
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 4064 (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 : 624
total energy-change (2. order) : 0.3649476E+03 (-0.1430153E+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 = 843.75740910
-Hartree energ DENC = -2638.74717828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.70749774
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00224884
eigenvalues EBANDS = -272.49714584
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.94764955 eV
energy without entropy = 364.94540071 energy(sigma->0) = 364.94689994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3647920E+03 (-0.3541159E+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 = 843.75740910
-Hartree energ DENC = -2638.74717828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.70749774
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00318190
eigenvalues EBANDS = -637.29012668
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.15560178 eV
energy without entropy = 0.15241987 energy(sigma->0) = 0.15454114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9614347E+02 (-0.9584841E+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 = 843.75740910
-Hartree energ DENC = -2638.74717828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.70749774
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02127258
eigenvalues EBANDS = -733.45168576
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.98786662 eV
energy without entropy = -96.00913921 energy(sigma->0) = -95.99495749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4317527E+01 (-0.4309855E+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 = 843.75740910
-Hartree energ DENC = -2638.74717828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.70749774
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02781064
eigenvalues EBANDS = -737.77575053
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30539334 eV
energy without entropy = -100.33320398 energy(sigma->0) = -100.31466355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8521341E-01 (-0.8518766E-01)
number of electron 50.0000069 magnetization
augmentation part 2.6878764 magnetization
Broyden mixing:
rms(total) = 0.22268E+01 rms(broyden)= 0.22257E+01
rms(prec ) = 0.27415E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.75740910
-Hartree energ DENC = -2638.74717828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.70749774
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02746781
eigenvalues EBANDS = -737.86062112
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.39060675 eV
energy without entropy = -100.41807457 energy(sigma->0) = -100.39976269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8726417E+01 (-0.3157047E+01)
number of electron 50.0000059 magnetization
augmentation part 2.1234086 magnetization
Broyden mixing:
rms(total) = 0.11675E+01 rms(broyden)= 0.11671E+01
rms(prec ) = 0.13037E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1629
1.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.75740910
-Hartree energ DENC = -2743.09953719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.49007362
PAW double counting = 3104.31589042 -3042.74708156
entropy T*S EENTRO = 0.02574148
eigenvalues EBANDS = -630.04183637
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66418931 eV
energy without entropy = -91.68993079 energy(sigma->0) = -91.67276981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8293908E+00 (-0.1821465E+00)
number of electron 50.0000058 magnetization
augmentation part 2.0370572 magnetization
Broyden mixing:
rms(total) = 0.48462E+00 rms(broyden)= 0.48452E+00
rms(prec ) = 0.59538E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2519
1.1283 1.3756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.75740910
-Hartree energ DENC = -2769.46705698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.57759091
PAW double counting = 4716.76409301 -4655.31391559
entropy T*S EENTRO = 0.02570521
eigenvalues EBANDS = -604.81377540
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83479855 eV
energy without entropy = -90.86050375 energy(sigma->0) = -90.84336695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4069892E+00 (-0.5340533E-01)
number of electron 50.0000058 magnetization
augmentation part 2.0566983 magnetization
Broyden mixing:
rms(total) = 0.17920E+00 rms(broyden)= 0.17917E+00
rms(prec ) = 0.24490E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4324
2.1450 1.0762 1.0762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.75740910
-Hartree energ DENC = -2784.90558997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.82998694
PAW double counting = 5414.30939264 -5352.86576357
entropy T*S EENTRO = 0.02459905
eigenvalues EBANDS = -590.21299477
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42780939 eV
energy without entropy = -90.45240844 energy(sigma->0) = -90.43600907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9341290E-01 (-0.1635392E-01)
number of electron 50.0000058 magnetization
augmentation part 2.0648877 magnetization
Broyden mixing:
rms(total) = 0.53646E-01 rms(broyden)= 0.53593E-01
rms(prec ) = 0.10321E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3512
2.2594 1.1381 1.1381 0.8692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.75740910
-Hartree energ DENC = -2799.98697706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.80608573
PAW double counting = 5732.79728661 -5671.40472169
entropy T*S EENTRO = 0.02610478
eigenvalues EBANDS = -575.96473515
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33439648 eV
energy without entropy = -90.36050126 energy(sigma->0) = -90.34309808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1169470E-01 (-0.3416661E-02)
number of electron 50.0000058 magnetization
augmentation part 2.0563958 magnetization
Broyden mixing:
rms(total) = 0.33312E-01 rms(broyden)= 0.33300E-01
rms(prec ) = 0.68609E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3866
2.1488 1.8721 1.0595 1.0595 0.7932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.75740910
-Hartree energ DENC = -2806.20602025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.09428516
PAW double counting = 5767.98741021 -5706.61316667
entropy T*S EENTRO = 0.02489948
eigenvalues EBANDS = -570.00267000
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32270178 eV
energy without entropy = -90.34760126 energy(sigma->0) = -90.33100161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1704306E-02 (-0.9940235E-03)
number of electron 50.0000058 magnetization
augmentation part 2.0525785 magnetization
Broyden mixing:
rms(total) = 0.19318E-01 rms(broyden)= 0.19311E-01
rms(prec ) = 0.43882E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4525
2.3856 2.3856 1.1068 1.1068 0.8652 0.8652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.75740910
-Hartree energ DENC = -2810.67990721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21548926
PAW double counting = 5738.92474837 -5677.53105100
entropy T*S EENTRO = 0.02469962
eigenvalues EBANDS = -565.67094542
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32440609 eV
energy without entropy = -90.34910571 energy(sigma->0) = -90.33263929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3259676E-02 (-0.3523742E-03)
number of electron 50.0000058 magnetization
augmentation part 2.0552365 magnetization
Broyden mixing:
rms(total) = 0.11080E-01 rms(broyden)= 0.11065E-01
rms(prec ) = 0.26266E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4403
2.5402 2.5402 1.1674 1.1674 1.0209 0.8230 0.8230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.75740910
-Hartree energ DENC = -2813.47281085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26980029
PAW double counting = 5705.14911034 -5643.73223734
entropy T*S EENTRO = 0.02510915
eigenvalues EBANDS = -562.95919765
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32766576 eV
energy without entropy = -90.35277491 energy(sigma->0) = -90.33603548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3182686E-02 (-0.1188593E-03)
number of electron 50.0000058 magnetization
augmentation part 2.0559471 magnetization
Broyden mixing:
rms(total) = 0.10171E-01 rms(broyden)= 0.10163E-01
rms(prec ) = 0.19553E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4742
3.0252 2.4402 1.4617 1.1355 1.1355 1.0159 0.7897 0.7897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.75740910
-Hartree energ DENC = -2814.91080813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29064420
PAW double counting = 5695.32143266 -5633.89603628
entropy T*S EENTRO = 0.02472234
eigenvalues EBANDS = -561.55336352
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33084845 eV
energy without entropy = -90.35557078 energy(sigma->0) = -90.33908923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 821
total energy-change (2. order) :-0.3240014E-02 (-0.1618397E-03)
number of electron 50.0000058 magnetization
augmentation part 2.0542462 magnetization
Broyden mixing:
rms(total) = 0.56800E-02 rms(broyden)= 0.56649E-02
rms(prec ) = 0.11563E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5780
4.0230 2.5177 2.0741 1.1093 1.1093 0.9463 0.9463 0.7381 0.7381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.75740910
-Hartree energ DENC = -2816.43118080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32247976
PAW double counting = 5700.68650157 -5639.26163468
entropy T*S EENTRO = 0.02505947
eigenvalues EBANDS = -560.06787407
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33408846 eV
energy without entropy = -90.35914793 energy(sigma->0) = -90.34244162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2163546E-02 (-0.4128192E-04)
number of electron 50.0000058 magnetization
augmentation part 2.0541726 magnetization
Broyden mixing:
rms(total) = 0.41619E-02 rms(broyden)= 0.41595E-02
rms(prec ) = 0.73998E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6650
4.7349 2.4603 2.4603 1.0696 1.0696 1.1848 1.1848 0.9961 0.7449 0.7449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.75740910
-Hartree energ DENC = -2816.93060873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31899605
PAW double counting = 5698.95143866 -5637.52354896
entropy T*S EENTRO = 0.02486820
eigenvalues EBANDS = -559.56995750
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33625201 eV
energy without entropy = -90.36112020 energy(sigma->0) = -90.34454141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 713
total energy-change (2. order) :-0.2401965E-02 (-0.6739680E-04)
number of electron 50.0000058 magnetization
augmentation part 2.0546744 magnetization
Broyden mixing:
rms(total) = 0.30044E-02 rms(broyden)= 0.30016E-02
rms(prec ) = 0.47626E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7477
5.8312 2.7085 2.1346 1.8685 1.0167 1.0167 1.1119 1.1119 0.9436 0.7403
0.7403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.75740910
-Hartree energ DENC = -2817.20614189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31742689
PAW double counting = 5700.34683411 -5638.91980507
entropy T*S EENTRO = 0.02490735
eigenvalues EBANDS = -559.29443565
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33865397 eV
energy without entropy = -90.36356132 energy(sigma->0) = -90.34695642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.8661017E-03 (-0.1174272E-04)
number of electron 50.0000058 magnetization
augmentation part 2.0546807 magnetization
Broyden mixing:
rms(total) = 0.19467E-02 rms(broyden)= 0.19451E-02
rms(prec ) = 0.30440E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7633
6.1414 2.9317 2.3713 1.8799 1.0354 1.0354 1.1648 1.1648 1.0267 0.9320
0.7383 0.7383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.75740910
-Hartree energ DENC = -2817.12265373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30844445
PAW double counting = 5698.24043601 -5636.81296384
entropy T*S EENTRO = 0.02484328
eigenvalues EBANDS = -559.37018653
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33952008 eV
energy without entropy = -90.36436335 energy(sigma->0) = -90.34780117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 708
total energy-change (2. order) :-0.6410262E-03 (-0.1565748E-04)
number of electron 50.0000058 magnetization
augmentation part 2.0547885 magnetization
Broyden mixing:
rms(total) = 0.10562E-02 rms(broyden)= 0.10542E-02
rms(prec ) = 0.16096E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8197
6.5983 3.2236 2.5572 1.7615 1.7615 1.0494 1.0494 1.1571 1.1571 0.9330
0.9330 0.7376 0.7376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.75740910
-Hartree energ DENC = -2817.15956824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30785194
PAW double counting = 5699.52407680 -5638.09633388
entropy T*S EENTRO = 0.02487266
eigenvalues EBANDS = -559.33362068
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34016110 eV
energy without entropy = -90.36503376 energy(sigma->0) = -90.34845199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 569
total energy-change (2. order) :-0.3143316E-03 (-0.3746749E-05)
number of electron 50.0000058 magnetization
augmentation part 2.0546316 magnetization
Broyden mixing:
rms(total) = 0.39914E-03 rms(broyden)= 0.39865E-03
rms(prec ) = 0.63980E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8818
7.1783 3.8897 2.5341 2.3606 1.5974 1.0394 1.0394 1.1392 1.1392 1.0414
0.9551 0.9551 0.7383 0.7383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.75740910
-Hartree energ DENC = -2817.17724228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30906178
PAW double counting = 5700.02633171 -5638.59921578
entropy T*S EENTRO = 0.02487293
eigenvalues EBANDS = -559.31684409
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34047543 eV
energy without entropy = -90.36534837 energy(sigma->0) = -90.34876641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 482
total energy-change (2. order) :-0.1027168E-03 (-0.1332487E-05)
number of electron 50.0000058 magnetization
augmentation part 2.0546306 magnetization
Broyden mixing:
rms(total) = 0.29354E-03 rms(broyden)= 0.29334E-03
rms(prec ) = 0.43864E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9056
7.5037 4.1882 2.5848 2.2932 1.6404 1.6404 1.0369 1.0369 1.1434 1.1434
0.9957 0.9957 0.9057 0.7381 0.7381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.75740910
-Hartree energ DENC = -2817.15831955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30790832
PAW double counting = 5699.56688992 -5638.13954500
entropy T*S EENTRO = 0.02487103
eigenvalues EBANDS = -559.33494316
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34057815 eV
energy without entropy = -90.36544918 energy(sigma->0) = -90.34886849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.4900256E-04 (-0.6145381E-06)
number of electron 50.0000058 magnetization
augmentation part 2.0546364 magnetization
Broyden mixing:
rms(total) = 0.12661E-03 rms(broyden)= 0.12645E-03
rms(prec ) = 0.21697E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9484
7.6802 4.7045 2.6498 2.5474 2.1261 1.0407 1.0407 1.3974 1.3974 1.1449
1.1449 0.7374 0.7374 0.9625 0.9625 0.9007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.75740910
-Hartree energ DENC = -2817.15685805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30802863
PAW double counting = 5699.74909871 -5638.32172553
entropy T*S EENTRO = 0.02487340
eigenvalues EBANDS = -559.33660459
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34062715 eV
energy without entropy = -90.36550055 energy(sigma->0) = -90.34891828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 460
total energy-change (2. order) :-0.1720019E-04 (-0.4157087E-06)
number of electron 50.0000058 magnetization
augmentation part 2.0546145 magnetization
Broyden mixing:
rms(total) = 0.27465E-03 rms(broyden)= 0.27459E-03
rms(prec ) = 0.34467E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9229
7.6960 4.8513 2.8988 2.4707 2.0904 1.5038 1.5038 1.0237 1.0237 1.1319
1.1319 0.7381 0.7381 1.0109 1.0109 0.9330 0.9330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.75740910
-Hartree energ DENC = -2817.15719224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30818932
PAW double counting = 5699.69611140 -5638.26877822
entropy T*S EENTRO = 0.02487144
eigenvalues EBANDS = -559.33640636
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34064435 eV
energy without entropy = -90.36551580 energy(sigma->0) = -90.34893483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1710410E-05 (-0.7973569E-07)
number of electron 50.0000058 magnetization
augmentation part 2.0546145 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.75740910
-Hartree energ DENC = -2817.15600929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30812314
PAW double counting = 5699.60527846 -5638.17796240
entropy T*S EENTRO = 0.02487100
eigenvalues EBANDS = -559.33750727
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34064606 eV
energy without entropy = -90.36551707 energy(sigma->0) = -90.34893640
--------------------------------------------------------------------------------------------------------
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 -79.6339 2 -79.6242 3 -79.5665 4 -79.5636 5 -93.1157
6 -93.0608 7 -92.9266 8 -92.7421 9 -39.5465 10 -39.5314
11 -39.6175 12 -39.5806 13 -39.4510 14 -39.4346 15 -39.6248
16 -39.6683 17 -39.6637 18 -43.9837
E-fermi : -5.6733 XC(G=0): -2.6857 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1499 2.00000
2 -23.9414 2.00000
3 -23.5577 2.00000
4 -23.2595 2.00000
5 -14.1137 2.00000
6 -13.4396 2.00000
7 -12.5013 2.00000
8 -11.5026 2.00000
9 -10.4311 2.00000
10 -9.8022 2.00000
11 -9.4453 2.00000
12 -9.2200 2.00000
13 -8.7821 2.00000
14 -8.5339 2.00000
15 -8.4538 2.00000
16 -8.0381 2.00000
17 -7.8250 2.00000
18 -7.4148 2.00000
19 -7.1799 2.00000
20 -7.0034 2.00000
21 -6.7536 2.00000
22 -6.4154 2.00000
23 -6.1974 2.00133
24 -5.8723 2.04924
25 -5.8220 1.94847
26 -0.1164 0.00000
27 0.1123 0.00000
28 0.4627 0.00000
29 0.6460 0.00000
30 0.9734 0.00000
31 1.2052 0.00000
32 1.3830 0.00000
33 1.4663 0.00000
34 1.5777 0.00000
35 1.6635 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1503 2.00000
2 -23.9420 2.00000
3 -23.5582 2.00000
4 -23.2601 2.00000
5 -14.1138 2.00000
6 -13.4402 2.00000
7 -12.5013 2.00000
8 -11.5036 2.00000
9 -10.4296 2.00000
10 -9.8031 2.00000
11 -9.4447 2.00000
12 -9.2239 2.00000
13 -8.7824 2.00000
14 -8.5349 2.00000
15 -8.4506 2.00000
16 -8.0398 2.00000
17 -7.8260 2.00000
18 -7.4141 2.00000
19 -7.1804 2.00000
20 -7.0030 2.00000
21 -6.7576 2.00000
22 -6.4181 2.00000
23 -6.1972 2.00133
24 -5.8723 2.04921
25 -5.8254 1.95868
26 0.0817 0.00000
27 0.1759 0.00000
28 0.4174 0.00000
29 0.5749 0.00000
30 0.9444 0.00000
31 1.0415 0.00000
32 1.3718 0.00000
33 1.4629 0.00000
34 1.5286 0.00000
35 1.5622 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1503 2.00000
2 -23.9419 2.00000
3 -23.5581 2.00000
4 -23.2602 2.00000
5 -14.1134 2.00000
6 -13.4401 2.00000
7 -12.5028 2.00000
8 -11.5031 2.00000
9 -10.4268 2.00000
10 -9.8041 2.00000
11 -9.4518 2.00000
12 -9.2199 2.00000
13 -8.7805 2.00000
14 -8.5341 2.00000
15 -8.4505 2.00000
16 -8.0410 2.00000
17 -7.8272 2.00000
18 -7.4151 2.00000
19 -7.1820 2.00000
20 -7.0014 2.00000
21 -6.7548 2.00000
22 -6.4172 2.00000
23 -6.2000 2.00125
24 -5.8728 2.04981
25 -5.8191 1.93935
26 -0.0449 0.00000
27 0.2061 0.00000
28 0.5168 0.00000
29 0.6568 0.00000
30 0.7962 0.00000
31 0.9864 0.00000
32 1.2147 0.00000
33 1.4909 0.00000
34 1.5958 0.00000
35 1.7845 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1504 2.00000
2 -23.9420 2.00000
3 -23.5582 2.00000
4 -23.2599 2.00000
5 -14.1139 2.00000
6 -13.4399 2.00000
7 -12.5017 2.00000
8 -11.5031 2.00000
9 -10.4311 2.00000
10 -9.8028 2.00000
11 -9.4456 2.00000
12 -9.2206 2.00000
13 -8.7824 2.00000
14 -8.5346 2.00000
15 -8.4542 2.00000
16 -8.0389 2.00000
17 -7.8256 2.00000
18 -7.4154 2.00000
19 -7.1803 2.00000
20 -7.0040 2.00000
21 -6.7542 2.00000
22 -6.4160 2.00000
23 -6.1986 2.00129
24 -5.8725 2.04940
25 -5.8233 1.95225
26 -0.0726 0.00000
27 0.1395 0.00000
28 0.5909 0.00000
29 0.6641 0.00000
30 0.7150 0.00000
31 1.1817 0.00000
32 1.3385 0.00000
33 1.4356 0.00000
34 1.6430 0.00000
35 1.6895 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1503 2.00000
2 -23.9420 2.00000
3 -23.5581 2.00000
4 -23.2601 2.00000
5 -14.1134 2.00000
6 -13.4403 2.00000
7 -12.5024 2.00000
8 -11.5037 2.00000
9 -10.4250 2.00000
10 -9.8046 2.00000
11 -9.4508 2.00000
12 -9.2234 2.00000
13 -8.7803 2.00000
14 -8.5345 2.00000
15 -8.4468 2.00000
16 -8.0425 2.00000
17 -7.8274 2.00000
18 -7.4137 2.00000
19 -7.1819 2.00000
20 -7.0002 2.00000
21 -6.7579 2.00000
22 -6.4189 2.00000
23 -6.1992 2.00127
24 -5.8719 2.04881
25 -5.8219 1.94815
26 0.1558 0.00000
27 0.2454 0.00000
28 0.5048 0.00000
29 0.5930 0.00000
30 0.8279 0.00000
31 0.9649 0.00000
32 1.2424 0.00000
33 1.3065 0.00000
34 1.4743 0.00000
35 1.6216 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1502 2.00000
2 -23.9420 2.00000
3 -23.5582 2.00000
4 -23.2600 2.00000
5 -14.1135 2.00000
6 -13.4399 2.00000
7 -12.5029 2.00000
8 -11.5032 2.00000
9 -10.4265 2.00000
10 -9.8044 2.00000
11 -9.4517 2.00000
12 -9.2200 2.00000
13 -8.7803 2.00000
14 -8.5343 2.00000
15 -8.4504 2.00000
16 -8.0412 2.00000
17 -7.8272 2.00000
18 -7.4150 2.00000
19 -7.1814 2.00000
20 -7.0013 2.00000
21 -6.7549 2.00000
22 -6.4169 2.00000
23 -6.2005 2.00123
24 -5.8723 2.04924
25 -5.8198 1.94150
26 -0.0298 0.00000
27 0.2709 0.00000
28 0.5165 0.00000
29 0.6693 0.00000
30 0.8487 0.00000
31 0.9477 0.00000
32 1.2829 0.00000
33 1.3746 0.00000
34 1.5187 0.00000
35 1.6192 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1502 2.00000
2 -23.9420 2.00000
3 -23.5583 2.00000
4 -23.2600 2.00000
5 -14.1139 2.00000
6 -13.4401 2.00000
7 -12.5013 2.00000
8 -11.5037 2.00000
9 -10.4294 2.00000
10 -9.8034 2.00000
11 -9.4446 2.00000
12 -9.2240 2.00000
13 -8.7821 2.00000
14 -8.5350 2.00000
15 -8.4507 2.00000
16 -8.0401 2.00000
17 -7.8258 2.00000
18 -7.4140 2.00000
19 -7.1799 2.00000
20 -7.0029 2.00000
21 -6.7573 2.00000
22 -6.4178 2.00000
23 -6.1979 2.00131
24 -5.8711 2.04788
25 -5.8263 1.96117
26 0.0765 0.00000
27 0.2044 0.00000
28 0.5527 0.00000
29 0.6614 0.00000
30 0.8813 0.00000
31 0.9783 0.00000
32 1.2432 0.00000
33 1.3192 0.00000
34 1.5495 0.00000
35 1.6318 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1499 2.00000
2 -23.9415 2.00000
3 -23.5578 2.00000
4 -23.2597 2.00000
5 -14.1133 2.00000
6 -13.4400 2.00000
7 -12.5021 2.00000
8 -11.5033 2.00000
9 -10.4246 2.00000
10 -9.8046 2.00000
11 -9.4505 2.00000
12 -9.2232 2.00000
13 -8.7797 2.00000
14 -8.5345 2.00000
15 -8.4464 2.00000
16 -8.0422 2.00000
17 -7.8270 2.00000
18 -7.4130 2.00000
19 -7.1807 2.00000
20 -6.9995 2.00000
21 -6.7574 2.00000
22 -6.4183 2.00000
23 -6.1993 2.00127
24 -5.8704 2.04713
25 -5.8223 1.94939
26 0.1397 0.00000
27 0.2959 0.00000
28 0.5686 0.00000
29 0.5970 0.00000
30 0.9097 0.00000
31 1.0462 0.00000
32 1.0909 0.00000
33 1.2980 0.00000
34 1.4609 0.00000
35 1.6643 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
13.674 -16.754 -0.029 -0.017 0.003 0.036 0.021 -0.003
-16.754 20.557 0.037 0.021 -0.003 -0.046 -0.027 0.004
-0.029 0.037 -10.238 0.018 -0.052 12.645 -0.024 0.070
-0.017 0.021 0.018 -10.230 0.056 -0.024 12.634 -0.075
0.003 -0.003 -0.052 0.056 -10.338 0.070 -0.075 12.778
0.036 -0.046 12.645 -0.024 0.070 -15.535 0.032 -0.094
0.021 -0.027 -0.024 12.634 -0.075 0.032 -15.521 0.101
-0.003 0.004 0.070 -0.075 12.778 -0.094 0.101 -15.715
total augmentation occupancy for first ion, spin component: 1
3.024 0.581 0.101 0.056 -0.007 0.040 0.023 -0.003
0.581 0.140 0.093 0.054 -0.009 0.018 0.010 -0.002
0.101 0.093 2.278 -0.040 0.111 0.284 -0.025 0.072
0.056 0.054 -0.040 2.276 -0.108 -0.025 0.276 -0.076
-0.007 -0.009 0.111 -0.108 2.482 0.072 -0.076 0.421
0.040 0.018 0.284 -0.025 0.072 0.040 -0.007 0.021
0.023 0.010 -0.025 0.276 -0.076 -0.007 0.039 -0.021
-0.003 -0.002 0.072 -0.076 0.421 0.021 -0.021 0.080
------------------------ 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 391.65056 924.02360 -471.91878 -75.00163 -127.41238 -465.39664
Hartree 1126.05774 1322.55534 368.54229 -43.12672 -86.36804 -336.83051
E(xc) -204.24933 -203.16618 -204.37736 -0.13247 -0.09550 -0.24978
Local -2108.83693 -2785.24604 -491.61614 109.66101 209.11962 792.74882
n-local 15.45519 14.99441 16.53600 -0.22201 -0.17690 0.21456
augment 8.19471 5.91312 8.14017 0.53309 0.20914 0.30311
Kinetic 760.47677 709.86827 763.25058 8.48058 4.47551 9.12565
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7182249 -3.5244397 -3.9101729 0.1918419 -0.2485589 -0.0847855
in kB -5.9572557 -5.6467774 -6.2647903 0.3073648 -0.3982355 -0.1358413
external PRESSURE = -5.9562745 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
-----------------------------------------------------------------------------------------------
-.426E+02 0.154E+03 0.591E+02 0.436E+02 -.166E+03 -.659E+02 -.127E+01 0.117E+02 0.690E+01 0.176E-04 -.278E-03 -.145E-04
-.447E+02 -.711E+02 0.409E+02 0.318E+02 0.711E+02 -.362E+02 0.130E+02 0.210E-01 -.474E+01 -.356E-03 -.102E-04 0.254E-03
0.575E+02 0.767E+02 -.150E+03 -.570E+02 -.832E+02 0.164E+03 -.464E+00 0.643E+01 -.143E+02 -.198E-03 0.188E-04 0.284E-03
0.951E+02 -.950E+02 0.105E+03 -.888E+02 0.694E+02 -.131E+03 -.634E+01 0.257E+02 0.263E+02 0.174E-03 -.379E-03 0.211E-03
0.791E+02 0.151E+03 0.661E+01 -.810E+02 -.154E+03 -.683E+01 0.192E+01 0.311E+01 0.151E+00 -.401E-03 -.302E-03 0.240E-03
-.151E+03 0.695E+02 0.425E+02 0.155E+03 -.708E+02 -.430E+02 -.343E+01 0.145E+01 0.578E+00 0.286E-03 0.892E-03 -.137E-03
0.486E+02 -.770E+02 -.153E+03 -.492E+02 0.791E+02 0.156E+03 0.700E+00 -.237E+01 -.241E+01 -.601E-04 0.694E-04 0.377E-04
-.446E+02 -.140E+03 0.481E+02 0.452E+02 0.143E+03 -.488E+02 -.753E+00 -.331E+01 0.790E+00 -.206E-03 -.621E-03 0.221E-03
0.164E+01 0.439E+02 -.263E+02 -.131E+01 -.463E+02 0.280E+02 -.382E+00 0.251E+01 -.180E+01 -.123E-04 -.980E-04 0.580E-04
0.359E+02 0.225E+02 0.325E+02 -.377E+02 -.229E+02 -.344E+02 0.205E+01 0.448E+00 0.222E+01 -.435E-04 -.392E-04 -.167E-04
-.256E+02 0.209E+02 0.428E+02 0.266E+02 -.220E+02 -.456E+02 -.102E+01 0.106E+01 0.283E+01 0.473E-04 -.490E-04 -.582E-04
-.407E+02 0.130E+02 -.270E+02 0.429E+02 -.134E+02 0.293E+02 -.216E+01 0.407E+00 -.226E+01 0.707E-04 0.690E-05 0.295E-04
0.372E+02 -.459E+01 -.361E+02 -.398E+02 0.446E+01 0.379E+02 0.259E+01 0.186E+00 -.178E+01 -.260E-04 -.202E-04 0.109E-04
-.224E+02 -.276E+02 -.375E+02 0.246E+02 0.291E+02 0.390E+02 -.233E+01 -.144E+01 -.150E+01 0.161E-04 0.463E-04 0.150E-04
0.160E+02 -.335E+02 -.264E+01 -.183E+02 0.350E+02 0.361E+01 0.241E+01 -.161E+01 -.101E+01 -.292E-04 0.545E-04 0.323E-04
-.830E+01 -.171E+02 0.411E+02 0.860E+01 0.175E+02 -.441E+02 -.265E+00 -.398E+00 0.305E+01 -.102E-04 0.434E-04 -.348E-04
-.324E+02 -.239E+02 -.116E+02 0.349E+02 0.249E+02 0.129E+02 -.254E+01 -.964E+00 -.144E+01 -.189E-04 0.555E-05 0.193E-04
0.376E+02 -.972E+02 0.138E+02 -.401E+02 0.105E+03 -.147E+02 0.248E+01 -.791E+01 0.849E+00 0.306E-04 0.318E-05 0.346E-04
-----------------------------------------------------------------------------------------------
-.416E+01 -.350E+02 -.125E+02 -.142E-13 -.114E-12 -.178E-14 0.416E+01 0.350E+02 0.125E+02 -.718E-03 -.657E-03 0.119E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69893 2.60724 4.90733 -0.274136 -0.070840 0.141093
5.65027 5.05097 4.40011 0.039171 0.049550 -0.014022
2.80564 3.53742 6.66452 0.035688 -0.103175 -0.170720
2.01818 5.75162 5.48966 -0.056035 0.039373 -0.082655
3.26407 2.32107 5.66207 0.005671 -0.030759 -0.070897
6.02915 3.46306 4.50729 0.006726 0.103402 0.050387
2.31714 5.07750 6.96582 0.145632 -0.258413 0.037857
5.90587 6.64073 4.05684 -0.120849 -0.000043 0.082119
3.44250 1.10719 6.52273 -0.045093 0.131203 -0.132450
2.24169 2.09591 4.57550 0.165999 0.080904 0.285134
6.50966 2.97189 3.19013 0.017836 -0.016175 -0.044521
7.05398 3.27278 5.57258 0.024677 0.019010 -0.013439
1.08983 5.00363 7.80758 0.000168 0.056374 -0.007797
3.42461 5.77615 7.68424 -0.065521 0.032527 -0.022785
4.73302 7.43193 4.55043 0.103280 -0.074171 -0.038373
6.04061 6.83196 2.58061 0.032552 -0.005121 0.037517
7.14477 7.11014 4.75103 -0.017057 0.009791 -0.054518
1.73095 6.67398 5.42214 0.001291 0.036561 0.018072
-----------------------------------------------------------------------------------
total drift: 0.002717 -0.011199 0.000241
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3406460628 eV
energy without entropy= -90.3655170676 energy(sigma->0) = -90.34893640
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.982 0.004 4.219
2 1.231 2.982 0.004 4.217
3 1.232 2.979 0.004 4.216
4 1.243 2.952 0.010 4.206
5 0.666 0.941 0.303 1.911
6 0.669 0.960 0.316 1.944
7 0.673 0.958 0.302 1.933
8 0.685 0.973 0.203 1.862
9 0.151 0.001 0.000 0.152
10 0.149 0.001 0.000 0.150
11 0.153 0.001 0.000 0.153
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 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.15 15.74 1.15 26.03
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 159.811
User time (sec): 158.903
System time (sec): 0.908
Elapsed time (sec): 159.870
Maximum memory used (kb): 894532.
Average memory used (kb): N/A
Minor page faults: 153947
Major page faults: 0
Voluntary context switches: 2737