./iterations/neb0_image05_iter269_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 09:03:29
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.266 0.491- 6 1.64 5 1.65
2 0.599 0.504 0.524- 6 1.65 8 1.67
3 0.253 0.365 0.622- 5 1.63 7 1.65
4 0.170 0.603 0.524- 18 0.97 7 1.65
5 0.324 0.234 0.558- 10 1.48 9 1.48 3 1.63 1 1.65
6 0.612 0.347 0.473- 12 1.49 11 1.50 1 1.64 2 1.65
7 0.235 0.526 0.655- 13 1.47 14 1.49 3 1.65 4 1.65
8 0.577 0.656 0.462- 15 1.49 17 1.49 16 1.50 2 1.67
9 0.341 0.136 0.669- 5 1.48
10 0.242 0.179 0.447- 5 1.48
11 0.647 0.345 0.328- 6 1.50
12 0.715 0.282 0.558- 6 1.49
13 0.133 0.542 0.760- 7 1.47
14 0.366 0.581 0.702- 7 1.49
15 0.533 0.753 0.566- 8 1.49
16 0.474 0.648 0.353- 8 1.50
17 0.706 0.705 0.404- 8 1.49
18 0.212 0.603 0.437- 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)
0.470687770 0.265830300 0.490613520
0.599499020 0.503583120 0.523899660
0.252928100 0.365176280 0.622317660
0.169845790 0.602722030 0.524192230
0.323827340 0.233509310 0.558047190
0.611696000 0.347273650 0.473186390
0.235333690 0.525767310 0.655050770
0.577043260 0.656443220 0.461591750
0.340757100 0.135843180 0.668567080
0.241797470 0.178987860 0.447009360
0.647499720 0.344552130 0.328003920
0.715050030 0.281567890 0.557649540
0.133141450 0.541739060 0.759592550
0.365696220 0.580955660 0.702109400
0.532874300 0.753257330 0.565775030
0.474366680 0.647716010 0.352763210
0.706110960 0.705031300 0.404177450
0.211931150 0.602562480 0.436511490
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)
0.47068777 0.26583030 0.49061352
0.59949902 0.50358312 0.52389966
0.25292810 0.36517628 0.62231766
0.16984579 0.60272203 0.52419223
0.32382734 0.23350931 0.55804719
0.61169600 0.34727365 0.47318639
0.23533369 0.52576731 0.65505077
0.57704326 0.65644322 0.46159175
0.34075710 0.13584318 0.66856708
0.24179747 0.17898786 0.44700936
0.64749972 0.34455213 0.32800392
0.71505003 0.28156789 0.55764954
0.13314145 0.54173906 0.75959255
0.36569622 0.58095566 0.70210940
0.53287430 0.75325733 0.56577503
0.47436668 0.64771601 0.35276321
0.70611096 0.70503130 0.40417745
0.21193115 0.60256248 0.43651149
position of ions in cartesian coordinates (Angst):
4.70687770 2.65830300 4.90613520
5.99499020 5.03583120 5.23899660
2.52928100 3.65176280 6.22317660
1.69845790 6.02722030 5.24192230
3.23827340 2.33509310 5.58047190
6.11696000 3.47273650 4.73186390
2.35333690 5.25767310 6.55050770
5.77043260 6.56443220 4.61591750
3.40757100 1.35843180 6.68567080
2.41797470 1.78987860 4.47009360
6.47499720 3.44552130 3.28003920
7.15050030 2.81567890 5.57649540
1.33141450 5.41739060 7.59592550
3.65696220 5.80955660 7.02109400
5.32874300 7.53257330 5.65775030
4.74366680 6.47716010 3.52763210
7.06110960 7.05031300 4.04177450
2.11931150 6.02562480 4.36511490
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4058 (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) : 0.3671625E+03 (-0.1430330E+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 = 890.27175996
-Hartree energ DENC = -2685.71769352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82823287
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00447997
eigenvalues EBANDS = -269.94016833
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.16246900 eV
energy without entropy = 367.16694897 energy(sigma->0) = 367.16396232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3632416E+03 (-0.3497124E+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 = 890.27175996
-Hartree energ DENC = -2685.71769352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82823287
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145144
eigenvalues EBANDS = -633.18770093
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.92086781 eV
energy without entropy = 3.91941637 energy(sigma->0) = 3.92038400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.9942477E+02 (-0.9908381E+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 = 890.27175996
-Hartree energ DENC = -2685.71769352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82823287
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01576165
eigenvalues EBANDS = -732.62677665
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.50389769 eV
energy without entropy = -95.51965934 energy(sigma->0) = -95.50915158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4647534E+01 (-0.4635687E+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 = 890.27175996
-Hartree energ DENC = -2685.71769352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82823287
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01827972
eigenvalues EBANDS = -737.27682906
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.15143204 eV
energy without entropy = -100.16971175 energy(sigma->0) = -100.15752528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9004666E-01 (-0.9000249E-01)
number of electron 49.9999947 magnetization
augmentation part 2.6729192 magnetization
Broyden mixing:
rms(total) = 0.22168E+01 rms(broyden)= 0.22156E+01
rms(prec ) = 0.27289E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 890.27175996
-Hartree energ DENC = -2685.71769352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82823287
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01799079
eigenvalues EBANDS = -737.36658679
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24147870 eV
energy without entropy = -100.25946949 energy(sigma->0) = -100.24747563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8633687E+01 (-0.3128289E+01)
number of electron 49.9999953 magnetization
augmentation part 2.1052583 magnetization
Broyden mixing:
rms(total) = 0.11671E+01 rms(broyden)= 0.11667E+01
rms(prec ) = 0.13010E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1606
1.1606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 890.27175996
-Hartree energ DENC = -2788.46577541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.59511276
PAW double counting = 3095.60561209 -3034.01808670
entropy T*S EENTRO = 0.02009140
eigenvalues EBANDS = -631.25165691
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.60779162 eV
energy without entropy = -91.62788301 energy(sigma->0) = -91.61448875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8232876E+00 (-0.1741537E+00)
number of electron 49.9999953 magnetization
augmentation part 2.0222895 magnetization
Broyden mixing:
rms(total) = 0.48340E+00 rms(broyden)= 0.48333E+00
rms(prec ) = 0.58988E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2624
1.1298 1.3950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 890.27175996
-Hartree energ DENC = -2813.98033998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.64965903
PAW double counting = 4694.03913744 -4632.55055003
entropy T*S EENTRO = 0.01711375
eigenvalues EBANDS = -606.86643542
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.78450407 eV
energy without entropy = -90.80161782 energy(sigma->0) = -90.79020865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3795666E+00 (-0.5588702E-01)
number of electron 49.9999954 magnetization
augmentation part 2.0441354 magnetization
Broyden mixing:
rms(total) = 0.16634E+00 rms(broyden)= 0.16632E+00
rms(prec ) = 0.22769E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4641
2.1919 1.1002 1.1002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 890.27175996
-Hartree energ DENC = -2829.20629705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.90279254
PAW double counting = 5414.41874102 -5352.93799884
entropy T*S EENTRO = 0.01523313
eigenvalues EBANDS = -592.50431940
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40493744 eV
energy without entropy = -90.42017057 energy(sigma->0) = -90.41001515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8651630E-01 (-0.1264601E-01)
number of electron 49.9999954 magnetization
augmentation part 2.0469863 magnetization
Broyden mixing:
rms(total) = 0.43296E-01 rms(broyden)= 0.43272E-01
rms(prec ) = 0.86988E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5239
2.3935 1.1017 1.1017 1.4987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 890.27175996
-Hartree energ DENC = -2845.01529772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91492657
PAW double counting = 5711.80390043 -5650.38111768
entropy T*S EENTRO = 0.01428463
eigenvalues EBANDS = -577.56202852
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31842114 eV
energy without entropy = -90.33270577 energy(sigma->0) = -90.32318268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7309314E-02 (-0.4584512E-02)
number of electron 49.9999954 magnetization
augmentation part 2.0369285 magnetization
Broyden mixing:
rms(total) = 0.32117E-01 rms(broyden)= 0.32102E-01
rms(prec ) = 0.56469E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5563
2.2683 2.2683 0.9492 1.1477 1.1477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 890.27175996
-Hartree energ DENC = -2853.61849397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28107489
PAW double counting = 5748.45905242 -5687.05081733
entropy T*S EENTRO = 0.01389813
eigenvalues EBANDS = -569.30273711
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31111182 eV
energy without entropy = -90.32500995 energy(sigma->0) = -90.31574453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4029789E-02 (-0.9216195E-03)
number of electron 49.9999954 magnetization
augmentation part 2.0416059 magnetization
Broyden mixing:
rms(total) = 0.12284E-01 rms(broyden)= 0.12279E-01
rms(prec ) = 0.32876E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5489
2.6310 2.0327 0.9881 1.2539 1.1940 1.1940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 890.27175996
-Hartree energ DENC = -2854.46260385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20313304
PAW double counting = 5684.96184705 -5623.51555568
entropy T*S EENTRO = 0.01413580
eigenvalues EBANDS = -568.42300913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31514161 eV
energy without entropy = -90.32927741 energy(sigma->0) = -90.31985355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.2344079E-02 (-0.5857448E-03)
number of electron 49.9999954 magnetization
augmentation part 2.0436535 magnetization
Broyden mixing:
rms(total) = 0.13502E-01 rms(broyden)= 0.13496E-01
rms(prec ) = 0.24905E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5241
2.7068 2.5758 0.9499 1.1477 1.1477 1.0704 1.0704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 890.27175996
-Hartree energ DENC = -2857.36913178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30246908
PAW double counting = 5695.10302474 -5633.65145694
entropy T*S EENTRO = 0.01417746
eigenvalues EBANDS = -565.62347940
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31748569 eV
energy without entropy = -90.33166316 energy(sigma->0) = -90.32221151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.2868990E-02 (-0.2347122E-03)
number of electron 49.9999954 magnetization
augmentation part 2.0410913 magnetization
Broyden mixing:
rms(total) = 0.82297E-02 rms(broyden)= 0.82268E-02
rms(prec ) = 0.15897E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6769
3.5194 2.3649 2.2602 0.9562 1.0895 1.0895 1.0679 1.0679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 890.27175996
-Hartree energ DENC = -2858.62519001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30860388
PAW double counting = 5682.19543643 -5620.74248325
entropy T*S EENTRO = 0.01414407
eigenvalues EBANDS = -564.37777696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32035468 eV
energy without entropy = -90.33449875 energy(sigma->0) = -90.32506937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 635
total energy-change (2. order) :-0.4178927E-02 (-0.1626612E-03)
number of electron 49.9999954 magnetization
augmentation part 2.0399777 magnetization
Broyden mixing:
rms(total) = 0.72927E-02 rms(broyden)= 0.72905E-02
rms(prec ) = 0.10569E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7316
4.5080 2.4334 2.4334 1.1528 1.1528 1.0799 0.9044 0.9597 0.9597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 890.27175996
-Hartree energ DENC = -2860.29315610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34869619
PAW double counting = 5693.64410817 -5632.19035399
entropy T*S EENTRO = 0.01418524
eigenvalues EBANDS = -562.75492427
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32453361 eV
energy without entropy = -90.33871885 energy(sigma->0) = -90.32926202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.2015572E-02 (-0.3130230E-04)
number of electron 49.9999954 magnetization
augmentation part 2.0401644 magnetization
Broyden mixing:
rms(total) = 0.40712E-02 rms(broyden)= 0.40706E-02
rms(prec ) = 0.62966E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8086
5.2371 2.6482 2.2814 1.5097 1.0811 1.0811 0.9364 1.0187 1.1464 1.1464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 890.27175996
-Hartree energ DENC = -2860.58029667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34883347
PAW double counting = 5691.11626714 -5629.66302516
entropy T*S EENTRO = 0.01427515
eigenvalues EBANDS = -562.46951426
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32654918 eV
energy without entropy = -90.34082433 energy(sigma->0) = -90.33130756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.2212484E-02 (-0.1291328E-03)
number of electron 49.9999954 magnetization
augmentation part 2.0424337 magnetization
Broyden mixing:
rms(total) = 0.56324E-02 rms(broyden)= 0.56278E-02
rms(prec ) = 0.73153E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8596
6.1152 2.8612 2.5395 1.7367 1.0339 1.0339 1.1254 1.1254 1.0078 1.0078
0.8685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 890.27175996
-Hartree energ DENC = -2860.41762443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32736093
PAW double counting = 5685.29434961 -5623.83742355
entropy T*S EENTRO = 0.01449316
eigenvalues EBANDS = -562.61682853
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32876167 eV
energy without entropy = -90.34325483 energy(sigma->0) = -90.33359272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.3619135E-03 (-0.1990702E-04)
number of electron 49.9999954 magnetization
augmentation part 2.0416788 magnetization
Broyden mixing:
rms(total) = 0.36592E-02 rms(broyden)= 0.36588E-02
rms(prec ) = 0.45544E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7695
6.1955 2.8458 2.3662 1.9581 1.1183 1.1183 0.9677 0.9418 0.9435 0.9435
0.9177 0.9177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 890.27175996
-Hartree energ DENC = -2860.56701377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33363666
PAW double counting = 5688.79835929 -5627.34358560
entropy T*S EENTRO = 0.01446822
eigenvalues EBANDS = -562.47189954
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32912358 eV
energy without entropy = -90.34359180 energy(sigma->0) = -90.33394632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1329906E-03 (-0.4185322E-05)
number of electron 49.9999954 magnetization
augmentation part 2.0416274 magnetization
Broyden mixing:
rms(total) = 0.26075E-02 rms(broyden)= 0.26074E-02
rms(prec ) = 0.33822E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9317
7.0730 3.4554 2.4590 2.1107 1.7241 1.0594 1.0594 0.9363 0.9363 1.0787
1.0787 1.0706 1.0706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 890.27175996
-Hartree energ DENC = -2860.52034234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33034286
PAW double counting = 5688.29670483 -5626.84115303
entropy T*S EENTRO = 0.01443664
eigenvalues EBANDS = -562.51615668
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32925657 eV
energy without entropy = -90.34369320 energy(sigma->0) = -90.33406878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 657
total energy-change (2. order) :-0.4054802E-03 (-0.1874724E-04)
number of electron 49.9999954 magnetization
augmentation part 2.0409843 magnetization
Broyden mixing:
rms(total) = 0.11555E-02 rms(broyden)= 0.11525E-02
rms(prec ) = 0.14873E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8829
7.2543 3.7973 2.4878 2.2690 1.4835 1.0084 1.0084 1.0323 1.0323 1.1440
1.1440 0.9352 0.9352 0.8295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 890.27175996
-Hartree energ DENC = -2860.56188921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33232537
PAW double counting = 5691.81167966 -5630.35663815
entropy T*S EENTRO = 0.01437715
eigenvalues EBANDS = -562.47642802
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32966205 eV
energy without entropy = -90.34403920 energy(sigma->0) = -90.33445443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.3998535E-04 (-0.2148438E-05)
number of electron 49.9999954 magnetization
augmentation part 2.0409951 magnetization
Broyden mixing:
rms(total) = 0.87467E-03 rms(broyden)= 0.87453E-03
rms(prec ) = 0.10938E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8768
7.4529 3.8738 2.5663 2.3198 1.7287 1.1094 1.1094 1.0654 1.0654 1.1408
1.1408 0.9405 0.9085 0.8652 0.8652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 890.27175996
-Hartree energ DENC = -2860.54732635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33130620
PAW double counting = 5691.02830133 -5629.57324810
entropy T*S EENTRO = 0.01441194
eigenvalues EBANDS = -562.49005820
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32970204 eV
energy without entropy = -90.34411397 energy(sigma->0) = -90.33450601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.4522308E-04 (-0.1634636E-05)
number of electron 49.9999954 magnetization
augmentation part 2.0409659 magnetization
Broyden mixing:
rms(total) = 0.54571E-03 rms(broyden)= 0.54505E-03
rms(prec ) = 0.66605E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8643
7.6696 4.0185 2.4385 2.4385 1.9933 1.1312 1.1312 1.0074 1.0074 1.1350
1.1350 1.1432 0.9176 0.9176 0.8721 0.8721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 890.27175996
-Hartree energ DENC = -2860.55455063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33214959
PAW double counting = 5690.96820763 -5629.51340449
entropy T*S EENTRO = 0.01444559
eigenvalues EBANDS = -562.48350610
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32974726 eV
energy without entropy = -90.34419285 energy(sigma->0) = -90.33456246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1796886E-04 (-0.2235900E-06)
number of electron 49.9999954 magnetization
augmentation part 2.0409578 magnetization
Broyden mixing:
rms(total) = 0.47646E-03 rms(broyden)= 0.47645E-03
rms(prec ) = 0.58959E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8963
7.9583 4.3470 2.7314 2.3765 1.9907 1.6457 1.1155 1.1155 1.0922 1.0922
1.1153 1.1153 0.9590 0.9590 0.9139 0.8551 0.8551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 890.27175996
-Hartree energ DENC = -2860.55547671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33244545
PAW double counting = 5690.75765787 -5629.30289090
entropy T*S EENTRO = 0.01444383
eigenvalues EBANDS = -562.48285592
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32976523 eV
energy without entropy = -90.34420906 energy(sigma->0) = -90.33457984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 403
total energy-change (2. order) :-0.9018302E-05 (-0.2494955E-06)
number of electron 49.9999954 magnetization
augmentation part 2.0409578 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 890.27175996
-Hartree energ DENC = -2860.54734480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33207569
PAW double counting = 5690.24692649 -5628.79204350
entropy T*S EENTRO = 0.01444433
eigenvalues EBANDS = -562.49074362
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32977425 eV
energy without entropy = -90.34421858 energy(sigma->0) = -90.33458902
--------------------------------------------------------------------------------------------------------
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 -79.6899 2 -79.6801 3 -79.6553 4 -79.5848 5 -93.0757
6 -93.1235 7 -92.9635 8 -92.8885 9 -39.5825 10 -39.6011
11 -39.6437 12 -39.6149 13 -39.5795 14 -39.6190 15 -39.9013
16 -39.8827 17 -39.7188 18 -43.9101
E-fermi : -5.6926 XC(G=0): -2.6422 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1704 2.00000
2 -23.9532 2.00000
3 -23.6182 2.00000
4 -23.3201 2.00000
5 -14.0907 2.00000
6 -13.4390 2.00000
7 -12.6047 2.00000
8 -11.7115 2.00000
9 -10.5470 2.00000
10 -9.6100 2.00000
11 -9.5837 2.00000
12 -9.2045 2.00000
13 -8.8496 2.00000
14 -8.7454 2.00000
15 -8.4367 2.00000
16 -8.0113 2.00000
17 -7.8053 2.00000
18 -7.7335 2.00000
19 -7.2863 2.00000
20 -6.9305 2.00000
21 -6.8231 2.00000
22 -6.4626 2.00000
23 -6.3122 2.00011
24 -6.1270 2.00882
25 -5.8570 1.99096
26 -0.0855 0.00000
27 0.0545 0.00000
28 0.3483 0.00000
29 0.6430 0.00000
30 0.6695 0.00000
31 1.3469 0.00000
32 1.3903 0.00000
33 1.5260 0.00000
34 1.6364 0.00000
35 1.7335 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1708 2.00000
2 -23.9538 2.00000
3 -23.6185 2.00000
4 -23.3206 2.00000
5 -14.0908 2.00000
6 -13.4395 2.00000
7 -12.6052 2.00000
8 -11.7117 2.00000
9 -10.5477 2.00000
10 -9.6095 2.00000
11 -9.5821 2.00000
12 -9.2039 2.00000
13 -8.8563 2.00000
14 -8.7459 2.00000
15 -8.4346 2.00000
16 -8.0177 2.00000
17 -7.8035 2.00000
18 -7.7286 2.00000
19 -7.2879 2.00000
20 -6.9350 2.00000
21 -6.8231 2.00000
22 -6.4636 2.00000
23 -6.3127 2.00011
24 -6.1273 2.00877
25 -5.8590 1.99559
26 0.0016 0.00000
27 0.1835 0.00000
28 0.3282 0.00000
29 0.5584 0.00000
30 0.8473 0.00000
31 0.9996 0.00000
32 1.2839 0.00000
33 1.4682 0.00000
34 1.6390 0.00000
35 1.7215 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1709 2.00000
2 -23.9536 2.00000
3 -23.6187 2.00000
4 -23.3205 2.00000
5 -14.0906 2.00000
6 -13.4394 2.00000
7 -12.6060 2.00000
8 -11.7116 2.00000
9 -10.5437 2.00000
10 -9.6089 2.00000
11 -9.5906 2.00000
12 -9.2033 2.00000
13 -8.8483 2.00000
14 -8.7453 2.00000
15 -8.4423 2.00000
16 -8.0160 2.00000
17 -7.8030 2.00000
18 -7.7342 2.00000
19 -7.2867 2.00000
20 -6.9267 2.00000
21 -6.8247 2.00000
22 -6.4621 2.00000
23 -6.3161 2.00010
24 -6.1266 2.00889
25 -5.8553 1.98696
26 -0.0749 0.00000
27 0.1614 0.00000
28 0.5112 0.00000
29 0.5666 0.00000
30 0.6666 0.00000
31 0.9992 0.00000
32 1.3789 0.00000
33 1.5340 0.00000
34 1.5678 0.00000
35 1.6930 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1710 2.00000
2 -23.9537 2.00000
3 -23.6186 2.00000
4 -23.3206 2.00000
5 -14.0909 2.00000
6 -13.4394 2.00000
7 -12.6051 2.00000
8 -11.7120 2.00000
9 -10.5472 2.00000
10 -9.6103 2.00000
11 -9.5839 2.00000
12 -9.2050 2.00000
13 -8.8500 2.00000
14 -8.7458 2.00000
15 -8.4373 2.00000
16 -8.0118 2.00000
17 -7.8060 2.00000
18 -7.7341 2.00000
19 -7.2871 2.00000
20 -6.9315 2.00000
21 -6.8240 2.00000
22 -6.4634 2.00000
23 -6.3127 2.00011
24 -6.1277 2.00872
25 -5.8579 1.99301
26 -0.0878 0.00000
27 0.0516 0.00000
28 0.5047 0.00000
29 0.6566 0.00000
30 0.7404 0.00000
31 0.9952 0.00000
32 1.4000 0.00000
33 1.4534 0.00000
34 1.5984 0.00000
35 1.6470 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1708 2.00000
2 -23.9538 2.00000
3 -23.6187 2.00000
4 -23.3205 2.00000
5 -14.0906 2.00000
6 -13.4396 2.00000
7 -12.6059 2.00000
8 -11.7114 2.00000
9 -10.5440 2.00000
10 -9.6079 2.00000
11 -9.5886 2.00000
12 -9.2021 2.00000
13 -8.8544 2.00000
14 -8.7455 2.00000
15 -8.4396 2.00000
16 -8.0219 2.00000
17 -7.8007 2.00000
18 -7.7286 2.00000
19 -7.2876 2.00000
20 -6.9302 2.00000
21 -6.8242 2.00000
22 -6.4622 2.00000
23 -6.3158 2.00010
24 -6.1262 2.00896
25 -5.8566 1.99006
26 0.0230 0.00000
27 0.2226 0.00000
28 0.5247 0.00000
29 0.6091 0.00000
30 0.7003 0.00000
31 1.0992 0.00000
32 1.2858 0.00000
33 1.2923 0.00000
34 1.4164 0.00000
35 1.5390 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1707 2.00000
2 -23.9537 2.00000
3 -23.6186 2.00000
4 -23.3207 2.00000
5 -14.0906 2.00000
6 -13.4394 2.00000
7 -12.6060 2.00000
8 -11.7117 2.00000
9 -10.5437 2.00000
10 -9.6089 2.00000
11 -9.5905 2.00000
12 -9.2032 2.00000
13 -8.8482 2.00000
14 -8.7452 2.00000
15 -8.4424 2.00000
16 -8.0160 2.00000
17 -7.8028 2.00000
18 -7.7341 2.00000
19 -7.2867 2.00000
20 -6.9266 2.00000
21 -6.8249 2.00000
22 -6.4622 2.00000
23 -6.3160 2.00010
24 -6.1264 2.00892
25 -5.8553 1.98695
26 -0.0792 0.00000
27 0.1295 0.00000
28 0.5999 0.00000
29 0.7001 0.00000
30 0.8198 0.00000
31 0.9852 0.00000
32 1.1038 0.00000
33 1.3671 0.00000
34 1.4495 0.00000
35 1.6146 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1708 2.00000
2 -23.9538 2.00000
3 -23.6185 2.00000
4 -23.3205 2.00000
5 -14.0909 2.00000
6 -13.4395 2.00000
7 -12.6050 2.00000
8 -11.7117 2.00000
9 -10.5476 2.00000
10 -9.6095 2.00000
11 -9.5820 2.00000
12 -9.2039 2.00000
13 -8.8563 2.00000
14 -8.7460 2.00000
15 -8.4348 2.00000
16 -8.0177 2.00000
17 -7.8032 2.00000
18 -7.7287 2.00000
19 -7.2877 2.00000
20 -6.9350 2.00000
21 -6.8232 2.00000
22 -6.4636 2.00000
23 -6.3127 2.00011
24 -6.1272 2.00880
25 -5.8591 1.99575
26 -0.0015 0.00000
27 0.1398 0.00000
28 0.4850 0.00000
29 0.5896 0.00000
30 0.9464 0.00000
31 1.0199 0.00000
32 1.1574 0.00000
33 1.2752 0.00000
34 1.5524 0.00000
35 1.6260 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1704 2.00000
2 -23.9533 2.00000
3 -23.6182 2.00000
4 -23.3202 2.00000
5 -14.0904 2.00000
6 -13.4394 2.00000
7 -12.6057 2.00000
8 -11.7110 2.00000
9 -10.5437 2.00000
10 -9.6078 2.00000
11 -9.5883 2.00000
12 -9.2018 2.00000
13 -8.8541 2.00000
14 -8.7450 2.00000
15 -8.4394 2.00000
16 -8.0215 2.00000
17 -7.8000 2.00000
18 -7.7281 2.00000
19 -7.2870 2.00000
20 -6.9297 2.00000
21 -6.8234 2.00000
22 -6.4618 2.00000
23 -6.3152 2.00010
24 -6.1255 2.00907
25 -5.8562 1.98898
26 0.0259 0.00000
27 0.1630 0.00000
28 0.6136 0.00000
29 0.7118 0.00000
30 0.8605 0.00000
31 1.0949 0.00000
32 1.1936 0.00000
33 1.2314 0.00000
34 1.2930 0.00000
35 1.5087 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
13.682 -16.765 -0.025 -0.024 0.001 0.031 0.030 -0.001
-16.765 20.571 0.032 0.031 -0.001 -0.040 -0.039 0.001
-0.025 0.032 -10.250 0.010 -0.054 12.662 -0.014 0.072
-0.024 0.031 0.010 -10.234 0.043 -0.014 12.640 -0.058
0.001 -0.001 -0.054 0.043 -10.359 0.072 -0.058 12.807
0.031 -0.040 12.662 -0.014 0.072 -15.560 0.019 -0.096
0.030 -0.039 -0.014 12.640 -0.058 0.019 -15.530 0.078
-0.001 0.001 0.072 -0.058 12.807 -0.096 0.078 -15.755
total augmentation occupancy for first ion, spin component: 1
3.018 0.577 0.087 0.081 -0.003 0.035 0.033 -0.001
0.577 0.139 0.082 0.078 -0.003 0.016 0.015 -0.001
0.087 0.082 2.265 -0.027 0.112 0.282 -0.015 0.074
0.081 0.078 -0.027 2.258 -0.077 -0.015 0.264 -0.058
-0.003 -0.003 0.112 -0.077 2.501 0.074 -0.058 0.433
0.035 0.016 0.282 -0.015 0.074 0.039 -0.005 0.021
0.033 0.015 -0.015 0.264 -0.058 -0.005 0.035 -0.016
-0.001 -0.001 0.074 -0.058 0.433 0.021 -0.016 0.083
------------------------ 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 714.33800 893.99016 -718.05832 -67.06051 -30.45253 -318.45646
Hartree 1388.86234 1355.06618 116.60429 -38.53676 -24.33901 -215.17452
E(xc) -204.12523 -203.53715 -204.20708 -0.07002 -0.02731 -0.30825
Local -2688.04118 -2811.07437 22.54358 101.95915 54.32270 518.87459
n-local 16.04237 15.73686 17.43435 -0.05758 0.49259 0.23400
augment 7.68946 7.09799 6.97950 0.14204 -0.04118 0.74780
Kinetic 754.85388 731.61656 747.54212 3.40544 -0.20922 13.63278
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8473074 -3.5707083 -3.6285089 -0.2182265 -0.2539693 -0.4500586
in kB -4.5618914 -5.7209078 -5.8135147 -0.3496375 -0.4069039 -0.7210737
external PRESSURE = -5.3654380 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
-----------------------------------------------------------------------------------------------
-.403E+02 0.149E+03 0.787E+02 0.407E+02 -.159E+03 -.886E+02 -.434E+00 0.104E+02 0.100E+02 -.143E-03 -.520E-03 0.874E-05
-.105E+03 -.683E+02 -.676E+02 0.108E+03 0.693E+02 0.892E+02 -.272E+01 -.695E+00 -.217E+02 0.206E-03 0.624E-04 0.351E-03
0.113E+03 0.721E+02 -.100E+03 -.125E+03 -.764E+02 0.107E+03 0.115E+02 0.461E+01 -.679E+01 0.278E-03 -.932E-03 0.320E-03
0.138E+03 -.140E+03 0.634E+02 -.170E+03 0.155E+03 -.525E+02 0.318E+02 -.147E+02 -.110E+02 -.272E-03 -.347E-03 0.258E-03
0.673E+02 0.160E+03 -.570E+01 -.689E+02 -.163E+03 0.600E+01 0.195E+01 0.311E+01 -.404E+00 0.190E-03 0.206E-03 0.278E-03
-.142E+03 0.729E+02 0.601E+02 0.145E+03 -.742E+02 -.614E+02 -.318E+01 0.130E+01 0.128E+01 -.208E-03 0.429E-03 0.267E-03
0.172E+02 -.787E+02 -.140E+03 -.175E+02 0.807E+02 0.142E+03 0.819E-01 -.227E+01 -.301E+01 0.130E-03 -.599E-03 -.486E-04
-.242E+02 -.141E+03 0.538E+02 0.244E+02 0.144E+03 -.558E+02 0.132E+00 -.339E+01 0.192E+01 0.111E-03 -.666E-03 0.274E-03
0.140E+01 0.397E+02 -.349E+02 -.100E+01 -.419E+02 0.373E+02 -.352E+00 0.209E+01 -.239E+01 0.510E-04 0.179E-04 0.814E-04
0.301E+02 0.298E+02 0.332E+02 -.320E+02 -.309E+02 -.356E+02 0.174E+01 0.118E+01 0.241E+01 0.958E-04 0.234E-04 -.547E-06
-.222E+02 0.961E+01 0.488E+02 0.230E+02 -.968E+01 -.517E+02 -.751E+00 0.789E-01 0.303E+01 -.153E-04 -.493E-04 -.815E-04
-.391E+02 0.260E+02 -.200E+02 0.413E+02 -.273E+02 0.218E+02 -.221E+01 0.140E+01 -.181E+01 -.448E-04 0.421E-04 0.557E-04
0.305E+02 -.111E+02 -.437E+02 -.330E+02 0.115E+02 0.462E+02 0.230E+01 -.365E+00 -.233E+01 -.238E-04 -.666E-04 0.484E-04
-.225E+02 -.260E+02 -.355E+02 0.252E+02 0.272E+02 0.364E+02 -.273E+01 -.116E+01 -.105E+01 0.105E-03 -.233E-04 0.527E-04
0.541E+00 -.357E+02 -.212E+02 -.151E+01 0.376E+02 0.235E+02 0.920E+00 -.208E+01 -.219E+01 -.149E-04 0.245E-04 0.273E-04
0.152E+02 -.165E+02 0.394E+02 -.172E+02 0.164E+02 -.416E+02 0.203E+01 0.168E+00 0.222E+01 0.426E-04 -.978E-05 -.210E-04
-.313E+02 -.242E+02 0.201E+02 0.340E+02 0.252E+02 -.213E+02 -.269E+01 -.101E+01 0.118E+01 -.770E-04 -.564E-04 -.233E-04
-.208E+02 -.162E+02 0.943E+02 0.242E+02 0.163E+02 -.102E+03 -.334E+01 -.123E+00 0.752E+01 -.601E-05 -.445E-04 0.839E-04
-----------------------------------------------------------------------------------------------
-.340E+02 0.150E+01 0.231E+02 -.284E-13 0.426E-13 0.284E-13 0.340E+02 -.148E+01 -.231E+02 0.404E-03 -.251E-02 0.193E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70688 2.65830 4.90614 -0.117062 0.153696 0.099781
5.99499 5.03583 5.23900 -0.137302 0.287860 -0.044445
2.52928 3.65176 6.22318 0.041106 0.267253 0.103544
1.69846 6.02722 5.24192 0.107501 0.147085 -0.052379
3.23827 2.33509 5.58047 0.274665 -0.175290 -0.107666
6.11696 3.47274 4.73186 0.125069 -0.039327 0.021839
2.35334 5.25767 6.55051 -0.199147 -0.211384 -0.268867
5.77043 6.56443 4.61592 0.246846 -0.278612 -0.116198
3.40757 1.35843 6.68567 0.043578 -0.088306 0.003804
2.41797 1.78988 4.47009 -0.131612 0.010230 0.019093
6.47500 3.44552 3.28004 -0.030202 0.002817 0.080739
7.15050 2.81568 5.57650 -0.005805 0.015465 -0.022221
1.33141 5.41739 7.59593 -0.166332 0.000557 0.169974
3.65696 5.80956 7.02109 0.022177 -0.003469 -0.187312
5.32874 7.53257 5.65775 -0.044399 -0.154238 0.074494
4.74367 6.47716 3.52763 -0.029095 0.081360 0.031040
7.06111 7.05031 4.04177 -0.053845 -0.004079 -0.028745
2.11931 6.02562 4.36511 0.053859 -0.011619 0.223525
-----------------------------------------------------------------------------------
total drift: 0.009759 0.009151 0.006837
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3297742455 eV
energy without entropy= -90.3442185775 energy(sigma->0) = -90.33458902
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.978 0.004 4.216
2 1.236 2.960 0.005 4.201
3 1.233 2.982 0.004 4.220
4 1.243 2.947 0.010 4.200
5 0.671 0.958 0.313 1.942
6 0.671 0.954 0.307 1.932
7 0.674 0.960 0.300 1.933
8 0.687 0.971 0.195 1.854
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.151 0.001 0.000 0.152
12 0.152 0.001 0.000 0.153
13 0.154 0.001 0.000 0.155
14 0.152 0.001 0.000 0.152
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.72 1.14 26.03
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.722
User time (sec): 159.882
System time (sec): 0.840
Elapsed time (sec): 160.907
Maximum memory used (kb): 894528.
Average memory used (kb): N/A
Minor page faults: 178790
Major page faults: 0
Voluntary context switches: 3556