./iterations/neb0_image04_iter285_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 09:48:28
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 0.468 0.260 0.491- 5 1.64 6 1.64
2 0.565 0.505 0.436- 6 1.64 8 1.65
3 0.280 0.353 0.666- 5 1.64 7 1.64
4 0.208 0.576 0.551- 18 0.97 7 1.65
5 0.326 0.231 0.566- 10 1.48 9 1.49 3 1.64 1 1.64
6 0.602 0.347 0.450- 11 1.50 12 1.50 2 1.64 1 1.64
7 0.232 0.506 0.698- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.590 0.665 0.405- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.344 0.111 0.652- 5 1.49
10 0.225 0.211 0.460- 5 1.48
11 0.651 0.297 0.318- 6 1.50
12 0.705 0.329 0.558- 6 1.50
13 0.108 0.500 0.781- 7 1.49
14 0.342 0.575 0.772- 7 1.49
15 0.471 0.743 0.452- 8 1.49
16 0.606 0.684 0.257- 8 1.49
17 0.712 0.712 0.477- 8 1.50
18 0.176 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)
0.468406470 0.260106250 0.491068920
0.564789870 0.505482430 0.436456960
0.280118800 0.352899560 0.665944470
0.207757090 0.576173250 0.550582670
0.325584730 0.231377100 0.566458270
0.601658840 0.346631050 0.450004390
0.232436810 0.506364230 0.698195570
0.589563830 0.665283890 0.404788170
0.344454220 0.110820260 0.651797060
0.224722900 0.211434820 0.459512090
0.651402310 0.296521800 0.317906180
0.704670230 0.328971580 0.557664810
0.107882220 0.500325550 0.780643300
0.341987290 0.575269090 0.771709700
0.470551420 0.742559150 0.451593620
0.605885300 0.683613290 0.257480070
0.712366080 0.711594140 0.476942040
0.175847500 0.667090310 0.542310060
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)
0.46840647 0.26010625 0.49106892
0.56478987 0.50548243 0.43645696
0.28011880 0.35289956 0.66594447
0.20775709 0.57617325 0.55058267
0.32558473 0.23137710 0.56645827
0.60165884 0.34663105 0.45000439
0.23243681 0.50636423 0.69819557
0.58956383 0.66528389 0.40478817
0.34445422 0.11082026 0.65179706
0.22472290 0.21143482 0.45951209
0.65140231 0.29652180 0.31790618
0.70467023 0.32897158 0.55766481
0.10788222 0.50032555 0.78064330
0.34198729 0.57526909 0.77170970
0.47055142 0.74255915 0.45159362
0.60588530 0.68361329 0.25748007
0.71236608 0.71159414 0.47694204
0.17584750 0.66709031 0.54231006
position of ions in cartesian coordinates (Angst):
4.68406470 2.60106250 4.91068920
5.64789870 5.05482430 4.36456960
2.80118800 3.52899560 6.65944470
2.07757090 5.76173250 5.50582670
3.25584730 2.31377100 5.66458270
6.01658840 3.46631050 4.50004390
2.32436810 5.06364230 6.98195570
5.89563830 6.65283890 4.04788170
3.44454220 1.10820260 6.51797060
2.24722900 2.11434820 4.59512090
6.51402310 2.96521800 3.17906180
7.04670230 3.28971580 5.57664810
1.07882220 5.00325550 7.80643300
3.41987290 5.75269090 7.71709700
4.70551420 7.42559150 4.51593620
6.05885300 6.83613290 2.57480070
7.12366080 7.11594140 4.76942040
1.75847500 6.67090310 5.42310060
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1342
Maximum index for augmentation-charges 4066 (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) : 0.3652938E+03 (-0.1430280E+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 = 847.07600660
-Hartree energ DENC = -2641.61166862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.72822362
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00540737
eigenvalues EBANDS = -272.62896955
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.29381741 eV
energy without entropy = 365.28841004 energy(sigma->0) = 365.29201495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3651468E+03 (-0.3542432E+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 = 847.07600660
-Hartree energ DENC = -2641.61166862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.72822362
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00350766
eigenvalues EBANDS = -637.77387180
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.14701544 eV
energy without entropy = 0.14350779 energy(sigma->0) = 0.14584623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9618492E+02 (-0.9589108E+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 = 847.07600660
-Hartree energ DENC = -2641.61166862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.72822362
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02071830
eigenvalues EBANDS = -733.97600550
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.03790761 eV
energy without entropy = -96.05862591 energy(sigma->0) = -96.04481371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4306433E+01 (-0.4298356E+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 = 847.07600660
-Hartree energ DENC = -2641.61166862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.72822362
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02586001
eigenvalues EBANDS = -738.28758004
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.34434044 eV
energy without entropy = -100.37020045 energy(sigma->0) = -100.35296045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8506456E-01 (-0.8503852E-01)
number of electron 50.0000040 magnetization
augmentation part 2.6906261 magnetization
Broyden mixing:
rms(total) = 0.22313E+01 rms(broyden)= 0.22301E+01
rms(prec ) = 0.27465E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.07600660
-Hartree energ DENC = -2641.61166862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.72822362
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02559267
eigenvalues EBANDS = -738.37237727
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.42940500 eV
energy without entropy = -100.45499768 energy(sigma->0) = -100.43793590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8757693E+01 (-0.3163997E+01)
number of electron 50.0000034 magnetization
augmentation part 2.1265142 magnetization
Broyden mixing:
rms(total) = 0.11675E+01 rms(broyden)= 0.11671E+01
rms(prec ) = 0.13043E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1652
1.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.07600660
-Hartree energ DENC = -2746.27002061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.52027337
PAW double counting = 3109.00112736 -3047.43995667
entropy T*S EENTRO = 0.02519828
eigenvalues EBANDS = -630.21949149
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67171197 eV
energy without entropy = -91.69691025 energy(sigma->0) = -91.68011140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8354063E+00 (-0.1833655E+00)
number of electron 50.0000034 magnetization
augmentation part 2.0398341 magnetization
Broyden mixing:
rms(total) = 0.48472E+00 rms(broyden)= 0.48463E+00
rms(prec ) = 0.59567E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2550
1.1312 1.3788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.07600660
-Hartree energ DENC = -2772.92200520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.62141113
PAW double counting = 4727.54230480 -4666.10460131
entropy T*S EENTRO = 0.02540767
eigenvalues EBANDS = -604.70998054
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83630565 eV
energy without entropy = -90.86171333 energy(sigma->0) = -90.84477488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4093068E+00 (-0.5402113E-01)
number of electron 50.0000033 magnetization
augmentation part 2.0595271 magnetization
Broyden mixing:
rms(total) = 0.17785E+00 rms(broyden)= 0.17782E+00
rms(prec ) = 0.24423E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4310
2.1414 1.0758 1.0758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.07600660
-Hartree energ DENC = -2788.48104695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.87901736
PAW double counting = 5430.86565455 -5369.43654478
entropy T*S EENTRO = 0.02433356
eigenvalues EBANDS = -589.98957041
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42699886 eV
energy without entropy = -90.45133242 energy(sigma->0) = -90.43511005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9312933E-01 (-0.1572647E-01)
number of electron 50.0000033 magnetization
augmentation part 2.0676311 magnetization
Broyden mixing:
rms(total) = 0.54254E-01 rms(broyden)= 0.54190E-01
rms(prec ) = 0.10479E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3447
2.2640 1.1330 1.1330 0.8490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.07600660
-Hartree energ DENC = -2803.46629312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.84540575
PAW double counting = 5747.39523316 -5686.01709189
entropy T*S EENTRO = 0.02620094
eigenvalues EBANDS = -575.82848217
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33386953 eV
energy without entropy = -90.36007048 energy(sigma->0) = -90.34260318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1242102E-01 (-0.3394935E-02)
number of electron 50.0000033 magnetization
augmentation part 2.0594389 magnetization
Broyden mixing:
rms(total) = 0.33530E-01 rms(broyden)= 0.33518E-01
rms(prec ) = 0.69530E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3789
2.1677 1.8263 1.0569 1.0569 0.7868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.07600660
-Hartree energ DENC = -2809.67264529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.13598446
PAW double counting = 5786.29411063 -5724.93453007
entropy T*S EENTRO = 0.02474378
eigenvalues EBANDS = -569.88026981
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32144851 eV
energy without entropy = -90.34619229 energy(sigma->0) = -90.32969644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1682830E-02 (-0.1106721E-02)
number of electron 50.0000033 magnetization
augmentation part 2.0550770 magnetization
Broyden mixing:
rms(total) = 0.20499E-01 rms(broyden)= 0.20484E-01
rms(prec ) = 0.45448E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4420
2.3932 2.3932 1.0846 1.0846 0.8481 0.8481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.07600660
-Hartree energ DENC = -2814.30729724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26304578
PAW double counting = 5757.22496734 -5695.84626658
entropy T*S EENTRO = 0.02438840
eigenvalues EBANDS = -565.39312683
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32313134 eV
energy without entropy = -90.34751974 energy(sigma->0) = -90.33126081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3200315E-02 (-0.3172317E-03)
number of electron 50.0000033 magnetization
augmentation part 2.0575382 magnetization
Broyden mixing:
rms(total) = 0.13257E-01 rms(broyden)= 0.13225E-01
rms(prec ) = 0.28980E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4227
2.5341 2.5341 1.1822 1.1822 0.9986 0.7638 0.7638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.07600660
-Hartree energ DENC = -2817.08738960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31744038
PAW double counting = 5725.23525691 -5663.83312060
entropy T*S EENTRO = 0.02517847
eigenvalues EBANDS = -562.69485501
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32633166 eV
energy without entropy = -90.35151013 energy(sigma->0) = -90.33472448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3035064E-02 (-0.1799942E-03)
number of electron 50.0000033 magnetization
augmentation part 2.0590285 magnetization
Broyden mixing:
rms(total) = 0.11205E-01 rms(broyden)= 0.11190E-01
rms(prec ) = 0.20832E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4478
2.9414 2.4204 1.4557 1.1415 1.1415 0.9895 0.7462 0.7462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.07600660
-Hartree energ DENC = -2818.37914139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33125044
PAW double counting = 5713.64927823 -5652.23673750
entropy T*S EENTRO = 0.02453045
eigenvalues EBANDS = -561.42970476
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32936672 eV
energy without entropy = -90.35389717 energy(sigma->0) = -90.33754354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 759
total energy-change (2. order) :-0.3293226E-02 (-0.2030006E-03)
number of electron 50.0000033 magnetization
augmentation part 2.0570298 magnetization
Broyden mixing:
rms(total) = 0.54020E-02 rms(broyden)= 0.53902E-02
rms(prec ) = 0.11561E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5789
4.0849 2.5119 2.0831 1.1277 1.1277 0.9224 0.9224 0.7148 0.7148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.07600660
-Hartree energ DENC = -2820.04509198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37140691
PAW double counting = 5721.04446631 -5659.63479489
entropy T*S EENTRO = 0.02483136
eigenvalues EBANDS = -559.80463545
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33265995 eV
energy without entropy = -90.35749130 energy(sigma->0) = -90.34093707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2394150E-02 (-0.5290563E-04)
number of electron 50.0000033 magnetization
augmentation part 2.0566730 magnetization
Broyden mixing:
rms(total) = 0.47914E-02 rms(broyden)= 0.47897E-02
rms(prec ) = 0.80237E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6345
4.6042 2.4550 2.4550 1.1681 1.1681 1.0331 1.0331 0.9713 0.7284 0.7284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.07600660
-Hartree energ DENC = -2820.66105603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36866143
PAW double counting = 5717.95083788 -5656.53846774
entropy T*S EENTRO = 0.02468210
eigenvalues EBANDS = -559.19086952
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33505410 eV
energy without entropy = -90.35973619 energy(sigma->0) = -90.34328146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 756
total energy-change (2. order) :-0.2353348E-02 (-0.6673682E-04)
number of electron 50.0000033 magnetization
augmentation part 2.0573686 magnetization
Broyden mixing:
rms(total) = 0.30511E-02 rms(broyden)= 0.30481E-02
rms(prec ) = 0.49299E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7318
5.7872 2.7331 2.1641 1.8816 1.0775 1.0775 0.9694 0.9694 0.9422 0.7237
0.7237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.07600660
-Hartree energ DENC = -2820.88044995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36456539
PAW double counting = 5717.75355722 -5656.34114108
entropy T*S EENTRO = 0.02476255
eigenvalues EBANDS = -558.96985937
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33740745 eV
energy without entropy = -90.36216999 energy(sigma->0) = -90.34566163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9766429E-03 (-0.1590772E-04)
number of electron 50.0000033 magnetization
augmentation part 2.0575306 magnetization
Broyden mixing:
rms(total) = 0.28336E-02 rms(broyden)= 0.28320E-02
rms(prec ) = 0.39939E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7212
5.9753 2.8908 2.3464 1.9032 1.1480 1.1480 0.9394 0.9394 1.0068 0.9123
0.7223 0.7223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.07600660
-Hartree energ DENC = -2820.77547099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35374860
PAW double counting = 5714.34199418 -5652.92874141
entropy T*S EENTRO = 0.02467183
eigenvalues EBANDS = -559.06574409
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33838409 eV
energy without entropy = -90.36305592 energy(sigma->0) = -90.34660803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 660
total energy-change (2. order) :-0.5786268E-03 (-0.8934693E-05)
number of electron 50.0000033 magnetization
augmentation part 2.0576199 magnetization
Broyden mixing:
rms(total) = 0.13268E-02 rms(broyden)= 0.13259E-02
rms(prec ) = 0.19719E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8112
6.6078 3.2043 2.4649 1.8261 1.8261 1.0261 1.0261 1.1247 1.1247 0.9334
0.9334 0.7240 0.7240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.07600660
-Hartree energ DENC = -2820.81471748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35358165
PAW double counting = 5715.78607830 -5654.37240204
entropy T*S EENTRO = 0.02470841
eigenvalues EBANDS = -559.02736935
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33896272 eV
energy without entropy = -90.36367113 energy(sigma->0) = -90.34719885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 654
total energy-change (2. order) :-0.3940766E-03 (-0.9699255E-05)
number of electron 50.0000033 magnetization
augmentation part 2.0571723 magnetization
Broyden mixing:
rms(total) = 0.11165E-02 rms(broyden)= 0.11150E-02
rms(prec ) = 0.14393E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8175
6.9426 3.6127 2.5649 2.1997 1.4962 1.0171 1.0171 1.1162 1.1162 1.0245
0.9445 0.9445 0.7241 0.7241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.07600660
-Hartree energ DENC = -2820.84841401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35579774
PAW double counting = 5717.46281198 -5656.04967030
entropy T*S EENTRO = 0.02468728
eigenvalues EBANDS = -558.99572728
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33935679 eV
energy without entropy = -90.36404407 energy(sigma->0) = -90.34758588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.8688391E-04 (-0.7794775E-06)
number of electron 50.0000033 magnetization
augmentation part 2.0572236 magnetization
Broyden mixing:
rms(total) = 0.80912E-03 rms(broyden)= 0.80898E-03
rms(prec ) = 0.10493E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8581
7.3237 4.0575 2.5136 2.3394 1.3870 1.3870 1.0927 1.0927 1.1208 1.1208
1.1759 0.7247 0.7247 0.9051 0.9051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.07600660
-Hartree energ DENC = -2820.83211788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35471768
PAW double counting = 5717.19880850 -5655.78544496
entropy T*S EENTRO = 0.02470247
eigenvalues EBANDS = -559.01126728
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33944368 eV
energy without entropy = -90.36414615 energy(sigma->0) = -90.34767783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 484
total energy-change (2. order) :-0.6155872E-04 (-0.1863414E-05)
number of electron 50.0000033 magnetization
augmentation part 2.0573722 magnetization
Broyden mixing:
rms(total) = 0.28053E-03 rms(broyden)= 0.27940E-03
rms(prec ) = 0.39232E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8296
7.4834 4.2061 2.5074 2.5074 1.3883 1.3883 1.1010 1.1010 1.2451 1.2451
0.9388 0.9142 0.7247 0.7247 0.8986 0.8986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.07600660
-Hartree energ DENC = -2820.81817598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35394412
PAW double counting = 5716.64027038 -5655.22686651
entropy T*S EENTRO = 0.02469547
eigenvalues EBANDS = -559.02453051
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33950524 eV
energy without entropy = -90.36420070 energy(sigma->0) = -90.34773706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2040114E-04 (-0.3278220E-06)
number of electron 50.0000033 magnetization
augmentation part 2.0573314 magnetization
Broyden mixing:
rms(total) = 0.23588E-03 rms(broyden)= 0.23580E-03
rms(prec ) = 0.31049E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8618
7.7266 4.5512 2.7487 2.3776 1.8838 1.2279 1.2279 1.5080 1.0139 1.0139
1.1075 1.1075 0.7248 0.7248 0.9292 0.9292 0.8474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.07600660
-Hartree energ DENC = -2820.82309214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35438447
PAW double counting = 5716.64020353 -5655.22697518
entropy T*S EENTRO = 0.02469469
eigenvalues EBANDS = -559.01989880
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33952564 eV
energy without entropy = -90.36422032 energy(sigma->0) = -90.34775720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.8963323E-05 (-0.1682192E-06)
number of electron 50.0000033 magnetization
augmentation part 2.0573314 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.07600660
-Hartree energ DENC = -2820.82751166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35472894
PAW double counting = 5716.78477473 -5655.37163972
entropy T*S EENTRO = 0.02469452
eigenvalues EBANDS = -559.01573921
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33953460 eV
energy without entropy = -90.36422912 energy(sigma->0) = -90.34776611
--------------------------------------------------------------------------------------------------------
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 -79.6166 2 -79.6130 3 -79.5715 4 -79.5197 5 -93.0423
6 -93.1048 7 -92.9133 8 -92.7468 9 -39.5710 10 -39.6062
11 -39.5730 12 -39.5480 13 -39.4449 14 -39.4233 15 -39.6653
16 -39.6612 17 -39.6765 18 -43.9633
E-fermi : -5.6606 XC(G=0): -2.6832 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1352 2.00000
2 -23.9042 2.00000
3 -23.5542 2.00000
4 -23.2530 2.00000
5 -14.1191 2.00000
6 -13.4579 2.00000
7 -12.5040 2.00000
8 -11.5007 2.00000
9 -10.4221 2.00000
10 -9.8012 2.00000
11 -9.4236 2.00000
12 -9.2238 2.00000
13 -8.7751 2.00000
14 -8.5228 2.00000
15 -8.4835 2.00000
16 -8.0340 2.00000
17 -7.8230 2.00000
18 -7.3674 2.00000
19 -7.1616 2.00000
20 -7.0163 2.00000
21 -6.7335 2.00000
22 -6.4198 2.00000
23 -6.1917 2.00113
24 -5.8579 2.04734
25 -5.8100 1.95025
26 -0.1055 0.00000
27 0.1112 0.00000
28 0.4721 0.00000
29 0.6461 0.00000
30 0.9939 0.00000
31 1.1932 0.00000
32 1.3949 0.00000
33 1.4757 0.00000
34 1.5835 0.00000
35 1.6635 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1356 2.00000
2 -23.9047 2.00000
3 -23.5547 2.00000
4 -23.2535 2.00000
5 -14.1192 2.00000
6 -13.4585 2.00000
7 -12.5041 2.00000
8 -11.5016 2.00000
9 -10.4205 2.00000
10 -9.8021 2.00000
11 -9.4229 2.00000
12 -9.2279 2.00000
13 -8.7753 2.00000
14 -8.5240 2.00000
15 -8.4802 2.00000
16 -8.0355 2.00000
17 -7.8240 2.00000
18 -7.3670 2.00000
19 -7.1618 2.00000
20 -7.0163 2.00000
21 -6.7372 2.00000
22 -6.4223 2.00000
23 -6.1916 2.00113
24 -5.8576 2.04696
25 -5.8136 1.96111
26 0.0856 0.00000
27 0.1891 0.00000
28 0.4202 0.00000
29 0.5835 0.00000
30 0.9466 0.00000
31 1.0490 0.00000
32 1.3661 0.00000
33 1.4534 0.00000
34 1.5228 0.00000
35 1.5773 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1356 2.00000
2 -23.9047 2.00000
3 -23.5546 2.00000
4 -23.2537 2.00000
5 -14.1188 2.00000
6 -13.4584 2.00000
7 -12.5056 2.00000
8 -11.5011 2.00000
9 -10.4176 2.00000
10 -9.8032 2.00000
11 -9.4301 2.00000
12 -9.2240 2.00000
13 -8.7735 2.00000
14 -8.5239 2.00000
15 -8.4790 2.00000
16 -8.0369 2.00000
17 -7.8256 2.00000
18 -7.3678 2.00000
19 -7.1634 2.00000
20 -7.0144 2.00000
21 -6.7346 2.00000
22 -6.4211 2.00000
23 -6.1945 2.00105
24 -5.8584 2.04791
25 -5.8071 1.94142
26 -0.0383 0.00000
27 0.2069 0.00000
28 0.5135 0.00000
29 0.6769 0.00000
30 0.8093 0.00000
31 1.0022 0.00000
32 1.2028 0.00000
33 1.4944 0.00000
34 1.6180 0.00000
35 1.7875 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1357 2.00000
2 -23.9047 2.00000
3 -23.5547 2.00000
4 -23.2534 2.00000
5 -14.1193 2.00000
6 -13.4582 2.00000
7 -12.5044 2.00000
8 -11.5012 2.00000
9 -10.4221 2.00000
10 -9.8018 2.00000
11 -9.4240 2.00000
12 -9.2244 2.00000
13 -8.7754 2.00000
14 -8.5235 2.00000
15 -8.4838 2.00000
16 -8.0347 2.00000
17 -7.8237 2.00000
18 -7.3680 2.00000
19 -7.1619 2.00000
20 -7.0169 2.00000
21 -6.7341 2.00000
22 -6.4204 2.00000
23 -6.1928 2.00110
24 -5.8581 2.04755
25 -5.8113 1.95431
26 -0.0597 0.00000
27 0.1396 0.00000
28 0.5918 0.00000
29 0.6662 0.00000
30 0.7277 0.00000
31 1.2004 0.00000
32 1.3456 0.00000
33 1.4320 0.00000
34 1.6423 0.00000
35 1.6723 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1356 2.00000
2 -23.9046 2.00000
3 -23.5547 2.00000
4 -23.2536 2.00000
5 -14.1188 2.00000
6 -13.4586 2.00000
7 -12.5052 2.00000
8 -11.5017 2.00000
9 -10.4158 2.00000
10 -9.8037 2.00000
11 -9.4290 2.00000
12 -9.2277 2.00000
13 -8.7733 2.00000
14 -8.5245 2.00000
15 -8.4751 2.00000
16 -8.0382 2.00000
17 -7.8259 2.00000
18 -7.3667 2.00000
19 -7.1631 2.00000
20 -7.0136 2.00000
21 -6.7375 2.00000
22 -6.4227 2.00000
23 -6.1937 2.00107
24 -5.8572 2.04648
25 -5.8101 1.95078
26 0.1615 0.00000
27 0.2494 0.00000
28 0.5108 0.00000
29 0.6067 0.00000
30 0.8252 0.00000
31 0.9797 0.00000
32 1.2421 0.00000
33 1.3243 0.00000
34 1.4591 0.00000
35 1.6301 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1355 2.00000
2 -23.9047 2.00000
3 -23.5547 2.00000
4 -23.2535 2.00000
5 -14.1188 2.00000
6 -13.4583 2.00000
7 -12.5056 2.00000
8 -11.5012 2.00000
9 -10.4174 2.00000
10 -9.8035 2.00000
11 -9.4300 2.00000
12 -9.2240 2.00000
13 -8.7733 2.00000
14 -8.5241 2.00000
15 -8.4788 2.00000
16 -8.0370 2.00000
17 -7.8256 2.00000
18 -7.3677 2.00000
19 -7.1628 2.00000
20 -7.0143 2.00000
21 -6.7347 2.00000
22 -6.4209 2.00000
23 -6.1950 2.00104
24 -5.8578 2.04723
25 -5.8078 1.94364
26 -0.0214 0.00000
27 0.2695 0.00000
28 0.5244 0.00000
29 0.6865 0.00000
30 0.8514 0.00000
31 0.9497 0.00000
32 1.2869 0.00000
33 1.3879 0.00000
34 1.5286 0.00000
35 1.6192 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1355 2.00000
2 -23.9047 2.00000
3 -23.5548 2.00000
4 -23.2535 2.00000
5 -14.1192 2.00000
6 -13.4585 2.00000
7 -12.5040 2.00000
8 -11.5018 2.00000
9 -10.4203 2.00000
10 -9.8024 2.00000
11 -9.4229 2.00000
12 -9.2280 2.00000
13 -8.7751 2.00000
14 -8.5242 2.00000
15 -8.4802 2.00000
16 -8.0357 2.00000
17 -7.8239 2.00000
18 -7.3668 2.00000
19 -7.1614 2.00000
20 -7.0162 2.00000
21 -6.7370 2.00000
22 -6.4220 2.00000
23 -6.1922 2.00111
24 -5.8565 2.04568
25 -5.8146 1.96376
26 0.0809 0.00000
27 0.2176 0.00000
28 0.5625 0.00000
29 0.6649 0.00000
30 0.8879 0.00000
31 0.9807 0.00000
32 1.2376 0.00000
33 1.3277 0.00000
34 1.5472 0.00000
35 1.6425 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1352 2.00000
2 -23.9043 2.00000
3 -23.5543 2.00000
4 -23.2532 2.00000
5 -14.1187 2.00000
6 -13.4583 2.00000
7 -12.5049 2.00000
8 -11.5013 2.00000
9 -10.4154 2.00000
10 -9.8037 2.00000
11 -9.4286 2.00000
12 -9.2274 2.00000
13 -8.7727 2.00000
14 -8.5245 2.00000
15 -8.4747 2.00000
16 -8.0380 2.00000
17 -7.8255 2.00000
18 -7.3658 2.00000
19 -7.1619 2.00000
20 -7.0129 2.00000
21 -6.7369 2.00000
22 -6.4220 2.00000
23 -6.1938 2.00107
24 -5.8558 2.04483
25 -5.8106 1.95205
26 0.1456 0.00000
27 0.3006 0.00000
28 0.5778 0.00000
29 0.6118 0.00000
30 0.9110 0.00000
31 1.0430 0.00000
32 1.0980 0.00000
33 1.3062 0.00000
34 1.4748 0.00000
35 1.6604 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
13.671 -16.750 -0.028 -0.017 0.004 0.036 0.021 -0.005
-16.750 20.553 0.036 0.021 -0.005 -0.045 -0.027 0.007
-0.028 0.036 -10.235 0.018 -0.052 12.641 -0.024 0.070
-0.017 0.021 0.018 -10.227 0.056 -0.024 12.630 -0.075
0.004 -0.005 -0.052 0.056 -10.334 0.070 -0.075 12.772
0.036 -0.045 12.641 -0.024 0.070 -15.530 0.033 -0.094
0.021 -0.027 -0.024 12.630 -0.075 0.033 -15.516 0.101
-0.005 0.007 0.070 -0.075 12.772 -0.094 0.101 -15.707
total augmentation occupancy for first ion, spin component: 1
3.021 0.579 0.097 0.058 -0.016 0.039 0.023 -0.006
0.579 0.139 0.092 0.054 -0.013 0.017 0.011 -0.003
0.097 0.092 2.275 -0.041 0.108 0.284 -0.025 0.072
0.058 0.054 -0.041 2.276 -0.109 -0.025 0.276 -0.077
-0.016 -0.013 0.108 -0.109 2.480 0.072 -0.077 0.419
0.039 0.017 0.284 -0.025 0.072 0.040 -0.008 0.021
0.023 0.011 -0.025 0.276 -0.077 -0.008 0.039 -0.021
-0.006 -0.003 0.072 -0.077 0.419 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 373.17184 934.31972 -460.41757 -73.94153 -129.23672 -477.67240
Hartree 1110.66686 1331.22160 378.93382 -41.57725 -87.40960 -345.56298
E(xc) -204.30405 -203.22604 -204.43021 -0.13217 -0.11027 -0.26849
Local -2074.80896 -2804.40358 -513.45107 106.55820 211.68348 813.47150
n-local 15.41415 15.01120 16.48983 -0.31028 -0.08245 0.32668
augment 8.20050 5.93877 8.16177 0.56250 0.22724 0.31616
Kinetic 760.54915 710.28606 763.48543 8.81863 4.90089 9.57126
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5774571 -3.3192162 -3.6949373 -0.0219024 -0.0274163 0.1817198
in kB -5.7317206 -5.3179729 -5.9199447 -0.0350915 -0.0439258 0.2911474
external PRESSURE = -5.6565461 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
-----------------------------------------------------------------------------------------------
-.459E+02 0.153E+03 0.597E+02 0.476E+02 -.164E+03 -.666E+02 -.150E+01 0.117E+02 0.677E+01 0.258E-04 -.873E-03 -.126E-03
-.455E+02 -.687E+02 0.456E+02 0.330E+02 0.687E+02 -.421E+02 0.124E+02 -.385E-01 -.341E+01 0.164E-03 -.228E-03 0.135E-03
0.597E+02 0.770E+02 -.149E+03 -.594E+02 -.833E+02 0.163E+03 -.360E+00 0.632E+01 -.135E+02 0.478E-04 -.363E-03 0.628E-04
0.908E+02 -.991E+02 0.102E+03 -.820E+02 0.742E+02 -.127E+03 -.894E+01 0.249E+02 0.256E+02 0.415E-03 -.909E-03 -.198E-03
0.792E+02 0.153E+03 0.575E+01 -.812E+02 -.156E+03 -.626E+01 0.216E+01 0.300E+01 0.556E+00 0.512E-03 -.750E-04 -.993E-04
-.149E+03 0.704E+02 0.412E+02 0.153E+03 -.715E+02 -.417E+02 -.369E+01 0.109E+01 0.564E+00 -.217E-03 -.915E-03 0.158E-03
0.520E+02 -.758E+02 -.155E+03 -.523E+02 0.780E+02 0.158E+03 0.338E+00 -.234E+01 -.238E+01 -.186E-04 -.125E-03 -.421E-03
-.448E+02 -.140E+03 0.462E+02 0.454E+02 0.144E+03 -.470E+02 -.597E+00 -.330E+01 0.895E+00 0.121E-04 0.596E-03 -.668E-04
0.142E+01 0.443E+02 -.265E+02 -.106E+01 -.468E+02 0.283E+02 -.422E+00 0.255E+01 -.183E+01 0.488E-04 -.611E-04 0.136E-04
0.367E+02 0.224E+02 0.330E+02 -.390E+02 -.229E+02 -.353E+02 0.215E+01 0.406E+00 0.232E+01 0.573E-04 -.246E-04 -.863E-05
-.257E+02 0.210E+02 0.422E+02 0.266E+02 -.220E+02 -.448E+02 -.103E+01 0.104E+01 0.275E+01 0.541E-05 -.137E-03 -.224E-05
-.405E+02 0.125E+02 -.270E+02 0.425E+02 -.128E+02 0.291E+02 -.212E+01 0.367E+00 -.222E+01 0.130E-04 -.673E-04 0.109E-04
0.375E+02 -.479E+01 -.354E+02 -.401E+02 0.467E+01 0.371E+02 0.260E+01 0.150E+00 -.173E+01 -.485E-04 -.488E-04 0.119E-04
-.223E+02 -.272E+02 -.382E+02 0.246E+02 0.287E+02 0.398E+02 -.233E+01 -.145E+01 -.155E+01 0.384E-04 0.528E-04 0.741E-05
0.164E+02 -.334E+02 -.188E+01 -.188E+02 0.349E+02 0.284E+01 0.248E+01 -.158E+01 -.970E+00 0.181E-05 0.138E-03 0.161E-04
-.901E+01 -.171E+02 0.410E+02 0.938E+01 0.175E+02 -.441E+02 -.324E+00 -.368E+00 0.306E+01 0.127E-04 0.119E-03 -.315E-04
-.323E+02 -.238E+02 -.123E+02 0.347E+02 0.247E+02 0.137E+02 -.251E+01 -.940E+00 -.149E+01 -.501E-04 0.432E-04 -.233E-04
0.405E+02 -.963E+02 0.151E+02 -.432E+02 0.104E+03 -.160E+02 0.275E+01 -.785E+01 0.986E+00 0.163E-03 -.317E-03 0.468E-04
-----------------------------------------------------------------------------------------------
-.108E+01 -.336E+02 -.145E+02 0.426E-13 -.114E-12 0.149E-12 0.111E+01 0.336E+02 0.145E+02 0.118E-02 -.319E-02 -.514E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68406 2.60106 4.91069 0.185519 0.152696 -0.054259
5.64790 5.05482 4.36457 0.000385 -0.015184 0.048626
2.80119 3.52900 6.65944 -0.004307 -0.037265 0.031974
2.07757 5.76173 5.50583 -0.070103 -0.038469 -0.083929
3.25585 2.31377 5.66458 0.173469 0.044690 0.046038
6.01659 3.46631 4.50004 0.007953 -0.032789 0.037370
2.32437 5.06364 6.98196 0.028448 -0.098067 -0.032133
5.89564 6.65284 4.04788 -0.041119 -0.146462 0.041353
3.44454 1.10820 6.51797 -0.061931 -0.013712 -0.041783
2.24723 2.11435 4.59512 -0.124710 -0.038999 -0.004591
6.51402 2.96522 3.17906 -0.080275 0.016379 0.145754
7.04670 3.28972 5.57665 -0.103458 0.028194 -0.125033
1.07882 5.00326 7.80643 0.055602 0.036809 -0.070380
3.41987 5.75269 7.71710 0.004176 0.022375 0.054080
4.70551 7.42559 4.51594 0.072489 -0.026443 -0.005457
6.05885 6.83613 2.57480 0.039829 0.049166 0.022036
7.12366 7.11594 4.76942 -0.062451 0.023987 -0.065044
1.75848 6.67090 5.42310 -0.019518 0.073094 0.055378
-----------------------------------------------------------------------------------
total drift: 0.027730 0.001153 0.004776
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3395345995 eV
energy without entropy= -90.3642291240 energy(sigma->0) = -90.34776611
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.981 0.004 4.218
2 1.230 2.982 0.004 4.216
3 1.232 2.985 0.004 4.221
4 1.242 2.954 0.010 4.207
5 0.670 0.955 0.312 1.937
6 0.666 0.949 0.309 1.924
7 0.672 0.959 0.303 1.935
8 0.686 0.973 0.203 1.861
9 0.152 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 0.151 0.001 0.000 0.151
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
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 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 9.15 15.75 1.15 26.05
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 159.459
User time (sec): 158.595
System time (sec): 0.864
Elapsed time (sec): 159.651
Maximum memory used (kb): 898872.
Average memory used (kb): N/A
Minor page faults: 164282
Major page faults: 0
Voluntary context switches: 3197