iterations/neb0_image01_iter20_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 2024.09.29 21:23:44
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 0.243 0.471- 5 1.65 6 1.65
2 0.557 0.476 0.367- 6 1.65 8 1.65
3 0.332 0.379 0.659- 5 1.64 7 1.64
4 0.270 0.644 0.627- 18 1.00 7 1.64
5 0.328 0.250 0.557- 9 1.49 10 1.49 3 1.64 1 1.65
6 0.601 0.331 0.431- 11 1.49 12 1.50 2 1.65 1 1.65
7 0.267 0.514 0.726- 13 1.49 14 1.50 4 1.64 3 1.64
8 0.529 0.638 0.372- 16 1.47 17 1.49 15 1.51 2 1.65
9 0.317 0.126 0.639- 5 1.49
10 0.214 0.263 0.462- 5 1.49
11 0.675 0.249 0.330- 6 1.49
12 0.685 0.350 0.554- 6 1.50
13 0.122 0.489 0.747- 7 1.49
14 0.342 0.533 0.855- 7 1.50
15 0.387 0.682 0.339- 8 1.51
16 0.613 0.704 0.271- 8 1.47
17 0.559 0.689 0.508- 8 1.49
18 0.343 0.712 0.616- 4 1.00
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)
0.467972500 0.242765350 0.471463140
0.557285850 0.475743960 0.366678180
0.332273260 0.379028010 0.658862000
0.270192160 0.644049940 0.626841020
0.327758430 0.250134840 0.557262290
0.601229640 0.330907180 0.431185110
0.267300310 0.514161880 0.726448530
0.528510360 0.638175370 0.371807790
0.317132500 0.125663220 0.638695900
0.213657890 0.263068980 0.461815810
0.674615410 0.249378820 0.329918940
0.685003230 0.349998020 0.554033700
0.122094650 0.489470290 0.746852690
0.341867470 0.532819040 0.855477150
0.387440780 0.681958260 0.338719570
0.613396060 0.704448040 0.271021090
0.559353430 0.688613740 0.508349560
0.343002200 0.712133000 0.615625510
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)
0.46797250 0.24276535 0.47146314
0.55728585 0.47574396 0.36667818
0.33227326 0.37902801 0.65886200
0.27019216 0.64404994 0.62684102
0.32775843 0.25013484 0.55726229
0.60122964 0.33090718 0.43118511
0.26730031 0.51416188 0.72644853
0.52851036 0.63817537 0.37180779
0.31713250 0.12566322 0.63869590
0.21365789 0.26306898 0.46181581
0.67461541 0.24937882 0.32991894
0.68500323 0.34999802 0.55403370
0.12209465 0.48947029 0.74685269
0.34186747 0.53281904 0.85547715
0.38744078 0.68195826 0.33871957
0.61339606 0.70444804 0.27102109
0.55935343 0.68861374 0.50834956
0.34300220 0.71213300 0.61562551
position of ions in cartesian coordinates (Angst):
4.67972500 2.42765350 4.71463140
5.57285850 4.75743960 3.66678180
3.32273260 3.79028010 6.58862000
2.70192160 6.44049940 6.26841020
3.27758430 2.50134840 5.57262290
6.01229640 3.30907180 4.31185110
2.67300310 5.14161880 7.26448530
5.28510360 6.38175370 3.71807790
3.17132500 1.25663220 6.38695900
2.13657890 2.63068980 4.61815810
6.74615410 2.49378820 3.29918940
6.85003230 3.49998020 5.54033700
1.22094650 4.89470290 7.46852690
3.41867470 5.32819040 8.55477150
3.87440780 6.81958260 3.38719570
6.13396060 7.04448040 2.71021090
5.59353430 6.88613740 5.08349560
3.43002200 7.12133000 6.15625510
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4059 (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) : 0.3647843E+03 (-0.1428614E+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 = 856.32425192
-Hartree energ DENC = -2653.19564071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.73861249
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00155762
eigenvalues EBANDS = -270.80933832
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.78426099 eV
energy without entropy = 364.78270337 energy(sigma->0) = 364.78374178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 847
total energy-change (2. order) :-0.3622380E+03 (-0.3501791E+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 = 856.32425192
-Hartree energ DENC = -2653.19564071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.73861249
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00242662
eigenvalues EBANDS = -633.04824084
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.54622747 eV
energy without entropy = 2.54380085 energy(sigma->0) = 2.54541860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.9819614E+02 (-0.9786691E+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 = 856.32425192
-Hartree energ DENC = -2653.19564071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.73861249
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02412371
eigenvalues EBANDS = -731.26608176
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.64991636 eV
energy without entropy = -95.67404007 energy(sigma->0) = -95.65795759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4386145E+01 (-0.4376162E+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 = 856.32425192
-Hartree energ DENC = -2653.19564071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.73861249
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03467988
eigenvalues EBANDS = -735.66278311
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.03606153 eV
energy without entropy = -100.07074142 energy(sigma->0) = -100.04762149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8792379E-01 (-0.8787364E-01)
number of electron 50.0000036 magnetization
augmentation part 2.6707964 magnetization
Broyden mixing:
rms(total) = 0.22123E+01 rms(broyden)= 0.22113E+01
rms(prec ) = 0.27222E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 856.32425192
-Hartree energ DENC = -2653.19564071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.73861249
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03420369
eigenvalues EBANDS = -735.75023070
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.12398533 eV
energy without entropy = -100.15818901 energy(sigma->0) = -100.13538655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8574808E+01 (-0.3099276E+01)
number of electron 50.0000030 magnetization
augmentation part 2.1081542 magnetization
Broyden mixing:
rms(total) = 0.11598E+01 rms(broyden)= 0.11594E+01
rms(prec ) = 0.12927E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1640
1.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 856.32425192
-Hartree energ DENC = -2755.59808643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.46693365
PAW double counting = 3094.86840395 -3033.27528124
entropy T*S EENTRO = 0.02094991
eigenvalues EBANDS = -629.99149999
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.54917704 eV
energy without entropy = -91.57012696 energy(sigma->0) = -91.55616035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8045651E+00 (-0.1813489E+00)
number of electron 50.0000029 magnetization
augmentation part 2.0222301 magnetization
Broyden mixing:
rms(total) = 0.48197E+00 rms(broyden)= 0.48191E+00
rms(prec ) = 0.58829E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2611
1.1389 1.3833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 856.32425192
-Hartree energ DENC = -2781.05813170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.51147137
PAW double counting = 4691.82513499 -4630.34256331
entropy T*S EENTRO = 0.02001937
eigenvalues EBANDS = -605.65994578
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74461197 eV
energy without entropy = -90.76463133 energy(sigma->0) = -90.75128509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3785620E+00 (-0.5692689E-01)
number of electron 50.0000029 magnetization
augmentation part 2.0451399 magnetization
Broyden mixing:
rms(total) = 0.16736E+00 rms(broyden)= 0.16735E+00
rms(prec ) = 0.22753E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4672
2.2021 1.0997 1.0997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 856.32425192
-Hartree energ DENC = -2795.84573441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.74314757
PAW double counting = 5396.49565272 -5335.01355328
entropy T*S EENTRO = 0.01949980
eigenvalues EBANDS = -591.72446552
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36605001 eV
energy without entropy = -90.38554981 energy(sigma->0) = -90.37254994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8344527E-01 (-0.1382124E-01)
number of electron 50.0000029 magnetization
augmentation part 2.0482215 magnetization
Broyden mixing:
rms(total) = 0.43600E-01 rms(broyden)= 0.43576E-01
rms(prec ) = 0.85326E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4904
2.3471 1.1101 1.1101 1.3941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 856.32425192
-Hartree energ DENC = -2811.72689958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.76783199
PAW double counting = 5698.37265511 -5636.94601353
entropy T*S EENTRO = 0.01929780
eigenvalues EBANDS = -576.72887963
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28260474 eV
energy without entropy = -90.30190253 energy(sigma->0) = -90.28903733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.5716185E-02 (-0.4041249E-02)
number of electron 50.0000029 magnetization
augmentation part 2.0380265 magnetization
Broyden mixing:
rms(total) = 0.30463E-01 rms(broyden)= 0.30450E-01
rms(prec ) = 0.53474E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5140
2.2423 2.2423 1.1003 1.1003 0.8848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 856.32425192
-Hartree energ DENC = -2819.83538109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.11117903
PAW double counting = 5732.89966251 -5671.48601281
entropy T*S EENTRO = 0.01932877
eigenvalues EBANDS = -568.94506806
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27688855 eV
energy without entropy = -90.29621732 energy(sigma->0) = -90.28333147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3654425E-02 (-0.6242946E-03)
number of electron 50.0000029 magnetization
augmentation part 2.0390857 magnetization
Broyden mixing:
rms(total) = 0.16516E-01 rms(broyden)= 0.16514E-01
rms(prec ) = 0.34736E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5172
2.6297 1.9942 1.0532 1.0532 1.1863 1.1863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 856.32425192
-Hartree energ DENC = -2821.42017027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.09984637
PAW double counting = 5689.68232725 -5628.24128826
entropy T*S EENTRO = 0.01922264
eigenvalues EBANDS = -567.37988383
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28054298 eV
energy without entropy = -90.29976562 energy(sigma->0) = -90.28695052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3273568E-02 (-0.6483699E-03)
number of electron 50.0000029 magnetization
augmentation part 2.0435210 magnetization
Broyden mixing:
rms(total) = 0.11688E-01 rms(broyden)= 0.11677E-01
rms(prec ) = 0.22708E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5220
2.6194 2.6194 0.9522 1.1283 1.1283 1.1032 1.1032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 856.32425192
-Hartree energ DENC = -2823.57582417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15653851
PAW double counting = 5682.27756527 -5620.82255514
entropy T*S EENTRO = 0.01899577
eigenvalues EBANDS = -565.29793990
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28381654 eV
energy without entropy = -90.30281232 energy(sigma->0) = -90.29014847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.3044350E-02 (-0.1073441E-03)
number of electron 50.0000029 magnetization
augmentation part 2.0433665 magnetization
Broyden mixing:
rms(total) = 0.77804E-02 rms(broyden)= 0.77800E-02
rms(prec ) = 0.14825E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6588
3.4504 2.3556 2.1337 0.9355 1.0900 1.0900 1.1076 1.1076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 856.32425192
-Hartree energ DENC = -2824.59803770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14587476
PAW double counting = 5661.48791575 -5600.02835777
entropy T*S EENTRO = 0.01901760
eigenvalues EBANDS = -564.27267666
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28686089 eV
energy without entropy = -90.30587850 energy(sigma->0) = -90.29320009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2838890E-02 (-0.1592812E-03)
number of electron 50.0000029 magnetization
augmentation part 2.0415724 magnetization
Broyden mixing:
rms(total) = 0.52036E-02 rms(broyden)= 0.51993E-02
rms(prec ) = 0.88919E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7357
4.4235 2.6603 2.1922 1.1384 1.1384 1.0633 0.9332 1.0362 1.0362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 856.32425192
-Hartree energ DENC = -2826.05666491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18342438
PAW double counting = 5674.16175180 -5612.70340751
entropy T*S EENTRO = 0.01899562
eigenvalues EBANDS = -562.85320227
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28969978 eV
energy without entropy = -90.30869540 energy(sigma->0) = -90.29603166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 829
total energy-change (2. order) :-0.2256846E-02 (-0.3939722E-04)
number of electron 50.0000029 magnetization
augmentation part 2.0410400 magnetization
Broyden mixing:
rms(total) = 0.30590E-02 rms(broyden)= 0.30573E-02
rms(prec ) = 0.50694E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7569
5.1809 2.7070 2.2590 1.0667 1.0667 1.3830 1.0909 1.0909 0.9065 0.8174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 856.32425192
-Hartree energ DENC = -2826.41331072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18435620
PAW double counting = 5674.09849575 -5612.64147488
entropy T*S EENTRO = 0.01888885
eigenvalues EBANDS = -562.49831495
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29195663 eV
energy without entropy = -90.31084548 energy(sigma->0) = -90.29825291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1108573E-02 (-0.2867712E-04)
number of electron 50.0000029 magnetization
augmentation part 2.0418661 magnetization
Broyden mixing:
rms(total) = 0.28110E-02 rms(broyden)= 0.28090E-02
rms(prec ) = 0.41316E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8446
5.9431 2.9802 2.4945 1.7778 0.9076 1.0301 1.0301 1.0921 1.0921 0.9716
0.9716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 856.32425192
-Hartree energ DENC = -2826.51045901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18175139
PAW double counting = 5673.02312754 -5611.56390616
entropy T*S EENTRO = 0.01885786
eigenvalues EBANDS = -562.40183993
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29306520 eV
energy without entropy = -90.31192306 energy(sigma->0) = -90.29935115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.9111988E-03 (-0.1312774E-04)
number of electron 50.0000029 magnetization
augmentation part 2.0423540 magnetization
Broyden mixing:
rms(total) = 0.19221E-02 rms(broyden)= 0.19216E-02
rms(prec ) = 0.25915E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8595
6.4884 3.1008 2.5316 2.0508 1.0133 1.0133 1.0931 1.0931 1.0889 0.9072
0.9668 0.9668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 856.32425192
-Hartree energ DENC = -2826.56006803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.17890769
PAW double counting = 5673.44261622 -5611.98226195
entropy T*S EENTRO = 0.01886948
eigenvalues EBANDS = -562.35144292
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29397640 eV
energy without entropy = -90.31284588 energy(sigma->0) = -90.30026623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2628453E-03 (-0.9606244E-05)
number of electron 50.0000029 magnetization
augmentation part 2.0420979 magnetization
Broyden mixing:
rms(total) = 0.12852E-02 rms(broyden)= 0.12837E-02
rms(prec ) = 0.16855E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9176
6.7523 3.5773 2.4719 2.4473 1.5791 0.9958 0.9958 1.0939 1.0939 1.0570
1.0570 0.9037 0.9037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 856.32425192
-Hartree energ DENC = -2826.54654473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.17757594
PAW double counting = 5674.03537969 -5612.57500664
entropy T*S EENTRO = 0.01887796
eigenvalues EBANDS = -562.36392458
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29423924 eV
energy without entropy = -90.31311721 energy(sigma->0) = -90.30053190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 495
total energy-change (2. order) :-0.1640154E-03 (-0.2529242E-05)
number of electron 50.0000029 magnetization
augmentation part 2.0418874 magnetization
Broyden mixing:
rms(total) = 0.59991E-03 rms(broyden)= 0.59961E-03
rms(prec ) = 0.78341E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9251
7.2028 3.9387 2.6635 2.4078 1.7607 0.9990 0.9990 1.1064 1.1064 1.0178
1.0178 0.9279 0.9019 0.9019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 856.32425192
-Hartree energ DENC = -2826.53747732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.17762123
PAW double counting = 5674.61706031 -5613.15699738
entropy T*S EENTRO = 0.01885597
eigenvalues EBANDS = -562.37286918
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29440326 eV
energy without entropy = -90.31325923 energy(sigma->0) = -90.30068858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.4048557E-04 (-0.9503642E-06)
number of electron 50.0000029 magnetization
augmentation part 2.0418172 magnetization
Broyden mixing:
rms(total) = 0.41085E-03 rms(broyden)= 0.41063E-03
rms(prec ) = 0.52684E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9246
7.5245 4.2028 2.6810 2.2877 1.7277 1.0167 1.0167 1.1277 1.1277 1.1880
1.1024 1.1024 0.9457 0.9457 0.8727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 856.32425192
-Hartree energ DENC = -2826.54246723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.17821175
PAW double counting = 5674.87074437 -5613.41094952
entropy T*S EENTRO = 0.01885332
eigenvalues EBANDS = -562.36823955
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29444375 eV
energy without entropy = -90.31329707 energy(sigma->0) = -90.30072819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.2530358E-04 (-0.2378141E-06)
number of electron 50.0000029 magnetization
augmentation part 2.0418244 magnetization
Broyden mixing:
rms(total) = 0.28202E-03 rms(broyden)= 0.28198E-03
rms(prec ) = 0.36592E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9581
7.6884 4.6111 2.7702 2.4951 1.9796 1.5143 1.0101 1.0101 1.1396 1.1396
1.0750 1.0750 0.9698 0.9698 0.9410 0.9410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 856.32425192
-Hartree energ DENC = -2826.54015745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.17812829
PAW double counting = 5674.58012894 -5613.12053634
entropy T*S EENTRO = 0.01885845
eigenvalues EBANDS = -562.37029405
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29446905 eV
energy without entropy = -90.31332750 energy(sigma->0) = -90.30075520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.2172962E-04 (-0.3414392E-06)
number of electron 50.0000029 magnetization
augmentation part 2.0418620 magnetization
Broyden mixing:
rms(total) = 0.20485E-03 rms(broyden)= 0.20479E-03
rms(prec ) = 0.26377E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9144
7.7104 4.6823 2.7803 2.5704 1.9680 1.2241 1.2241 1.0211 1.0211 1.3786
1.1450 1.1450 1.0063 1.0063 0.9556 0.9556 0.7500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 856.32425192
-Hartree energ DENC = -2826.53066151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.17764519
PAW double counting = 5674.10931145 -5612.64974626
entropy T*S EENTRO = 0.01885960
eigenvalues EBANDS = -562.37930236
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29449078 eV
energy without entropy = -90.31335038 energy(sigma->0) = -90.30077731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3000931E-05 (-0.1482613E-06)
number of electron 50.0000029 magnetization
augmentation part 2.0418620 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 856.32425192
-Hartree energ DENC = -2826.52775897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.17750188
PAW double counting = 5673.99314563 -5612.53346383
entropy T*S EENTRO = 0.01885289
eigenvalues EBANDS = -562.38217449
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29449378 eV
energy without entropy = -90.31334667 energy(sigma->0) = -90.30077808
--------------------------------------------------------------------------------------------------------
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 -79.6129 2 -79.7768 3 -79.6293 4 -79.6918 5 -93.1231
6 -93.1501 7 -92.9663 8 -92.8713 9 -39.6741 10 -39.6552
11 -39.6029 12 -39.5845 13 -39.4583 14 -39.5437 15 -39.6656
16 -39.7673 17 -39.9220 18 -43.6757
E-fermi : -5.7608 XC(G=0): -2.6592 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1415 2.00000
2 -23.9413 2.00000
3 -23.6355 2.00000
4 -23.2894 2.00000
5 -14.0791 2.00000
6 -13.4963 2.00000
7 -12.6778 2.00000
8 -11.6162 2.00000
9 -10.5719 2.00000
10 -9.7657 2.00000
11 -9.4126 2.00000
12 -9.2382 2.00000
13 -8.9903 2.00000
14 -8.5555 2.00000
15 -8.4370 2.00000
16 -8.1770 2.00000
17 -7.8811 2.00000
18 -7.6099 2.00000
19 -7.1076 2.00000
20 -6.9102 2.00000
21 -6.7484 2.00000
22 -6.5236 2.00000
23 -6.3273 2.00046
24 -6.1281 2.02614
25 -5.9180 1.97283
26 -0.1089 0.00000
27 0.0195 0.00000
28 0.5123 0.00000
29 0.6225 0.00000
30 0.7326 0.00000
31 1.1720 0.00000
32 1.3110 0.00000
33 1.5206 0.00000
34 1.6202 0.00000
35 1.7392 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1419 2.00000
2 -23.9419 2.00000
3 -23.6359 2.00000
4 -23.2900 2.00000
5 -14.0793 2.00000
6 -13.4965 2.00000
7 -12.6783 2.00000
8 -11.6166 2.00000
9 -10.5716 2.00000
10 -9.7652 2.00000
11 -9.4151 2.00000
12 -9.2387 2.00000
13 -8.9902 2.00000
14 -8.5560 2.00000
15 -8.4365 2.00000
16 -8.1771 2.00000
17 -7.8825 2.00000
18 -7.6105 2.00000
19 -7.1097 2.00000
20 -6.9118 2.00000
21 -6.7492 2.00000
22 -6.5249 2.00000
23 -6.3292 2.00044
24 -6.1229 2.02803
25 -5.9229 1.98556
26 -0.0893 0.00000
27 0.1178 0.00000
28 0.5649 0.00000
29 0.6626 0.00000
30 0.7765 0.00000
31 0.9385 0.00000
32 1.2790 0.00000
33 1.4341 0.00000
34 1.6146 0.00000
35 1.6883 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1420 2.00000
2 -23.9418 2.00000
3 -23.6360 2.00000
4 -23.2899 2.00000
5 -14.0787 2.00000
6 -13.4962 2.00000
7 -12.6803 2.00000
8 -11.6169 2.00000
9 -10.5691 2.00000
10 -9.7655 2.00000
11 -9.4130 2.00000
12 -9.2404 2.00000
13 -8.9900 2.00000
14 -8.5554 2.00000
15 -8.4420 2.00000
16 -8.1783 2.00000
17 -7.8846 2.00000
18 -7.6096 2.00000
19 -7.1072 2.00000
20 -6.9113 2.00000
21 -6.7458 2.00000
22 -6.5273 2.00000
23 -6.3247 2.00049
24 -6.1285 2.02597
25 -5.9132 1.95956
26 -0.1043 0.00000
27 0.0437 0.00000
28 0.4747 0.00000
29 0.6610 0.00000
30 0.8915 0.00000
31 0.9801 0.00000
32 1.1637 0.00000
33 1.4280 0.00000
34 1.5401 0.00000
35 1.7286 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1420 2.00000
2 -23.9417 2.00000
3 -23.6360 2.00000
4 -23.2898 2.00000
5 -14.0794 2.00000
6 -13.4963 2.00000
7 -12.6783 2.00000
8 -11.6169 2.00000
9 -10.5716 2.00000
10 -9.7663 2.00000
11 -9.4139 2.00000
12 -9.2392 2.00000
13 -8.9896 2.00000
14 -8.5543 2.00000
15 -8.4376 2.00000
16 -8.1787 2.00000
17 -7.8819 2.00000
18 -7.6106 2.00000
19 -7.1096 2.00000
20 -6.9090 2.00000
21 -6.7483 2.00000
22 -6.5242 2.00000
23 -6.3291 2.00044
24 -6.1295 2.02562
25 -5.9191 1.97577
26 -0.0861 0.00000
27 0.1303 0.00000
28 0.4562 0.00000
29 0.6830 0.00000
30 0.7473 0.00000
31 1.0301 0.00000
32 1.2314 0.00000
33 1.4244 0.00000
34 1.6109 0.00000
35 1.6874 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1420 2.00000
2 -23.9418 2.00000
3 -23.6360 2.00000
4 -23.2898 2.00000
5 -14.0787 2.00000
6 -13.4962 2.00000
7 -12.6804 2.00000
8 -11.6167 2.00000
9 -10.5685 2.00000
10 -9.7646 2.00000
11 -9.4151 2.00000
12 -9.2405 2.00000
13 -8.9895 2.00000
14 -8.5552 2.00000
15 -8.4412 2.00000
16 -8.1776 2.00000
17 -7.8853 2.00000
18 -7.6095 2.00000
19 -7.1090 2.00000
20 -6.9120 2.00000
21 -6.7457 2.00000
22 -6.5280 2.00000
23 -6.3260 2.00048
24 -6.1225 2.02819
25 -5.9175 1.97149
26 -0.0892 0.00000
27 0.1092 0.00000
28 0.5768 0.00000
29 0.7166 0.00000
30 0.8605 0.00000
31 0.9889 0.00000
32 1.1988 0.00000
33 1.2866 0.00000
34 1.5319 0.00000
35 1.5842 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1418 2.00000
2 -23.9417 2.00000
3 -23.6360 2.00000
4 -23.2900 2.00000
5 -14.0788 2.00000
6 -13.4959 2.00000
7 -12.6804 2.00000
8 -11.6170 2.00000
9 -10.5686 2.00000
10 -9.7659 2.00000
11 -9.4138 2.00000
12 -9.2410 2.00000
13 -8.9888 2.00000
14 -8.5535 2.00000
15 -8.4422 2.00000
16 -8.1793 2.00000
17 -7.8849 2.00000
18 -7.6099 2.00000
19 -7.1084 2.00000
20 -6.9095 2.00000
21 -6.7449 2.00000
22 -6.5273 2.00000
23 -6.3258 2.00048
24 -6.1290 2.02579
25 -5.9131 1.95919
26 -0.0475 0.00000
27 0.0832 0.00000
28 0.4725 0.00000
29 0.7014 0.00000
30 0.8267 0.00000
31 1.0152 0.00000
32 1.1286 0.00000
33 1.3079 0.00000
34 1.5239 0.00000
35 1.7366 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1418 2.00000
2 -23.9419 2.00000
3 -23.6359 2.00000
4 -23.2900 2.00000
5 -14.0794 2.00000
6 -13.4963 2.00000
7 -12.6784 2.00000
8 -11.6168 2.00000
9 -10.5709 2.00000
10 -9.7655 2.00000
11 -9.4159 2.00000
12 -9.2394 2.00000
13 -8.9891 2.00000
14 -8.5541 2.00000
15 -8.4367 2.00000
16 -8.1781 2.00000
17 -7.8827 2.00000
18 -7.6106 2.00000
19 -7.1110 2.00000
20 -6.9098 2.00000
21 -6.7481 2.00000
22 -6.5251 2.00000
23 -6.3304 2.00043
24 -6.1234 2.02785
25 -5.9231 1.98597
26 -0.0754 0.00000
27 0.1981 0.00000
28 0.6094 0.00000
29 0.6716 0.00000
30 0.8495 0.00000
31 0.9638 0.00000
32 1.1963 0.00000
33 1.2774 0.00000
34 1.4433 0.00000
35 1.5762 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1415 2.00000
2 -23.9415 2.00000
3 -23.6356 2.00000
4 -23.2895 2.00000
5 -14.0786 2.00000
6 -13.4958 2.00000
7 -12.6802 2.00000
8 -11.6165 2.00000
9 -10.5677 2.00000
10 -9.7646 2.00000
11 -9.4156 2.00000
12 -9.2408 2.00000
13 -8.9879 2.00000
14 -8.5529 2.00000
15 -8.4409 2.00000
16 -8.1784 2.00000
17 -7.8852 2.00000
18 -7.6091 2.00000
19 -7.1095 2.00000
20 -6.9096 2.00000
21 -6.7441 2.00000
22 -6.5278 2.00000
23 -6.3267 2.00047
24 -6.1225 2.02821
25 -5.9170 1.97014
26 -0.0436 0.00000
27 0.1457 0.00000
28 0.5831 0.00000
29 0.6416 0.00000
30 0.9475 0.00000
31 1.0907 0.00000
32 1.1663 0.00000
33 1.3172 0.00000
34 1.5259 0.00000
35 1.5496 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
13.667 -16.745 -0.045 -0.022 0.004 0.056 0.028 -0.005
-16.745 20.546 0.057 0.028 -0.005 -0.072 -0.035 0.007
-0.045 0.057 -10.234 0.010 -0.036 12.640 -0.014 0.048
-0.022 0.028 0.010 -10.234 0.059 -0.014 12.640 -0.078
0.004 -0.005 -0.036 0.059 -10.333 0.048 -0.078 12.772
0.056 -0.072 12.640 -0.014 0.048 -15.530 0.019 -0.065
0.028 -0.035 -0.014 12.640 -0.078 0.019 -15.530 0.105
-0.005 0.007 0.048 -0.078 12.772 -0.065 0.105 -15.707
total augmentation occupancy for first ion, spin component: 1
3.004 0.569 0.156 0.075 -0.013 0.063 0.030 -0.005
0.569 0.139 0.146 0.071 -0.013 0.029 0.014 -0.002
0.156 0.146 2.264 -0.017 0.070 0.279 -0.013 0.050
0.075 0.071 -0.017 2.282 -0.117 -0.013 0.283 -0.081
-0.013 -0.013 0.070 -0.117 2.460 0.049 -0.081 0.414
0.063 0.029 0.279 -0.013 0.049 0.039 -0.004 0.014
0.030 0.014 -0.013 0.283 -0.081 -0.004 0.040 -0.023
-0.005 -0.002 0.050 -0.081 0.414 0.014 -0.023 0.078
------------------------ 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 -19.53218 987.09788 -111.24347 -66.70719 -30.84693 -576.94161
Hartree 727.92121 1397.03533 701.58032 -60.11802 -11.19497 -420.47694
E(xc) -203.93983 -203.16607 -204.21714 0.07660 -0.02407 -0.30369
Local -1289.43580 -2933.11797 -1186.26115 134.48124 39.02967 985.37895
n-local 16.35449 16.48866 16.03853 -0.20290 -1.10064 -0.02191
augment 7.34822 6.31809 8.30395 -0.53856 0.27742 0.43705
Kinetic 749.45302 716.85415 764.98842 -6.73555 4.27088 11.30160
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.2978168 -4.9568758 -3.2774820 0.2556172 0.4113620 -0.6265411
in kB -6.8858647 -7.9417940 -5.2511074 0.4095441 0.6590749 -1.0038299
external PRESSURE = -6.6929220 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
-----------------------------------------------------------------------------------------------
-.295E+02 0.182E+03 0.639E+02 0.312E+02 -.200E+03 -.728E+02 -.174E+01 0.184E+02 0.899E+01 0.130E-04 -.679E-03 0.107E-03
-.652E+02 -.440E+02 0.132E+03 0.629E+02 0.400E+02 -.146E+03 0.227E+01 0.396E+01 0.140E+02 0.258E-03 0.276E-03 -.415E-03
0.140E+02 0.484E+02 -.122E+03 -.710E+00 -.494E+02 0.129E+03 -.132E+02 0.100E+01 -.753E+01 0.311E-04 -.120E-03 0.386E-03
0.100E+03 -.154E+03 0.176E+02 -.129E+03 0.155E+03 -.340E+02 0.298E+02 0.530E+00 0.160E+02 -.324E-03 0.641E-03 0.132E-03
0.118E+03 0.130E+03 0.202E+01 -.121E+03 -.132E+03 -.232E+01 0.269E+01 0.197E+01 0.307E+00 -.184E-03 -.276E-03 0.208E-03
-.162E+03 0.616E+02 0.169E+02 0.165E+03 -.636E+02 -.159E+02 -.347E+01 0.183E+01 -.101E+01 0.424E-03 -.565E-03 0.255E-03
0.722E+02 -.254E+02 -.149E+03 -.745E+02 0.259E+02 0.152E+03 0.218E+01 -.761E+00 -.267E+01 -.112E-03 0.368E-03 -.265E-04
-.126E+02 -.139E+03 0.444E+02 0.130E+02 0.143E+03 -.445E+02 -.706E+00 -.467E+01 0.414E-01 -.384E-04 0.797E-03 -.191E-04
0.125E+02 0.426E+02 -.244E+02 -.127E+02 -.452E+02 0.261E+02 0.223E+00 0.262E+01 -.173E+01 -.340E-04 -.970E-04 0.411E-04
0.439E+02 0.116E+02 0.289E+02 -.463E+02 -.113E+02 -.309E+02 0.239E+01 -.271E+00 0.202E+01 -.561E-04 -.493E-04 0.226E-04
-.335E+02 0.279E+02 0.314E+02 0.350E+02 -.294E+02 -.336E+02 -.155E+01 0.176E+01 0.213E+01 0.661E-04 -.108E-03 -.388E-04
-.411E+02 0.246E+01 -.319E+02 0.428E+02 -.198E+01 0.343E+02 -.174E+01 -.353E+00 -.255E+01 0.956E-04 -.371E-04 0.967E-04
0.484E+02 0.346E+01 -.204E+02 -.515E+02 -.395E+01 0.208E+02 0.311E+01 0.513E+00 -.423E+00 -.640E-04 0.982E-05 0.291E-04
-.124E+02 -.939E+01 -.463E+02 0.138E+02 0.985E+01 0.488E+02 -.152E+01 -.335E+00 -.266E+01 0.180E-04 0.315E-04 0.646E-04
0.287E+02 -.237E+02 0.225E+02 -.312E+02 0.242E+02 -.230E+02 0.278E+01 -.933E+00 0.668E+00 -.137E-04 0.984E-04 -.142E-04
-.236E+02 -.271E+02 0.294E+02 0.257E+02 0.286E+02 -.318E+02 -.182E+01 -.145E+01 0.221E+01 0.947E-05 0.945E-04 -.367E-04
-.205E+02 -.291E+02 -.245E+02 0.212E+02 0.302E+02 0.275E+02 -.690E+00 -.103E+01 -.280E+01 0.205E-05 0.107E-03 0.554E-04
-.519E+02 -.759E+02 0.392E+01 0.562E+02 0.798E+02 -.458E+01 -.520E+01 -.515E+01 0.991E+00 -.186E-03 -.854E-04 0.539E-04
-----------------------------------------------------------------------------------------------
-.138E+02 -.176E+02 -.259E+02 0.000E+00 -.995E-13 -.417E-13 0.138E+02 0.176E+02 0.260E+02 -.952E-04 0.407E-03 0.901E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67973 2.42765 4.71463 -0.053887 0.052354 0.020597
5.57286 4.75744 3.66678 -0.106184 0.011720 -0.004138
3.32273 3.79028 6.58862 0.075098 -0.054822 -0.110291
2.70192 6.44050 6.26841 0.981525 1.333051 -0.385998
3.27758 2.50135 5.57262 0.083289 0.068205 0.005585
6.01230 3.30907 4.31185 -0.037666 -0.144533 0.063315
2.67300 5.14162 7.26449 -0.088411 -0.262027 0.351258
5.28510 6.38175 3.71808 -0.279837 0.027906 -0.107812
3.17132 1.25663 6.38696 0.007942 0.034686 -0.051027
2.13658 2.63069 4.61816 0.035792 -0.006259 0.041887
6.74615 2.49379 3.29919 -0.075518 0.203393 0.003072
6.85003 3.49998 5.54034 -0.095871 0.125385 -0.135868
1.22095 4.89470 7.46853 0.012404 0.023889 0.057343
3.41867 5.32819 8.55477 -0.078353 0.124522 -0.223042
3.87441 6.81958 3.38720 0.225837 -0.442884 0.109266
6.13396 7.04448 2.71021 0.293561 0.085362 -0.110517
5.59353 6.88614 5.08350 0.070615 0.084173 0.145091
3.43002 7.12133 6.15626 -0.970337 -1.264122 0.331279
-----------------------------------------------------------------------------------
total drift: -0.014937 0.018656 0.030806
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2944937795 eV
energy without entropy= -90.3133466700 energy(sigma->0) = -90.30077808
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.970 0.005 4.212
2 1.231 2.975 0.004 4.210
3 1.234 2.978 0.004 4.217
4 1.240 2.942 0.009 4.191
5 0.671 0.953 0.305 1.929
6 0.669 0.947 0.302 1.917
7 0.671 0.959 0.307 1.938
8 0.684 0.976 0.204 1.864
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.150 0.001 0.000 0.151
15 0.148 0.001 0.000 0.148
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.143 0.005 0.000 0.148
--------------------------------------------------
tot 9.14 15.71 1.14 25.99
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.025
User time (sec): 160.770
System time (sec): 1.256
Elapsed time (sec): 162.360
Maximum memory used (kb): 894872.
Average memory used (kb): N/A
Minor page faults: 157070
Major page faults: 0
Voluntary context switches: 4577